FMO DATABASE

FMODB ID: LGRG9

Calculation Name: 4MO2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: dihydroflavine-adenine dinucleotide | flavin-adenine dinucleotide | ammonium ion

Ligand 3-letter code: FDA | FAD | NH4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4MO2

Chain ID: A

ChEMBL ID:

UniProt ID: Q0P8H5

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	363
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6389319.090426
FMO2-HF: Nuclear repulsion	6239511.734342
FMO2-HF: Total energy	-149807.356084
FMO2-MP2: Total energy	-150246.788441

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.
-15.104	-5.876	11.783	-7.006	-14.006	-0.091

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 : 0.750 / q_NPA : 0.884

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	ASP	-1	-0.773	-0.850	2.442	-46.897	-43.883	1.387	-1.897	-2.504	-0.024
4	A	4	TYR	0	0.016	-0.031	5.076	0.886	1.054	-0.001	-0.005	-0.162	0.000
221	A	221	ASN	0	0.011	-0.008	2.350	-4.089	-3.521	0.633	-0.277	-0.925	0.001
222	A	222	LYS	1	0.874	0.946	2.533	24.544	27.050	1.878	-1.839	-2.545	-0.025
223	A	223	ALA	0	-0.015	-0.004	2.297	-21.764	-19.471	5.140	-3.551	-3.881	-0.035
224	A	224	LYS	1	0.856	0.918	2.690	44.032	45.001	2.698	0.094	-3.762	-0.008
225	A	225	LYS	1	0.825	0.923	4.139	25.025	24.735	0.048	0.469	-0.227	0.000
5	A	5	LEU	0	-0.048	-0.022	6.858	-2.377	-2.377	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.007	0.009	8.349	2.135	2.135	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.011	-0.005	12.063	-0.167	-0.167	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.029	0.034	14.604	1.079	1.079	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.023	-0.058	17.455	-0.270	-0.270	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.002	0.014	19.104	0.525	0.525	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.028	0.001	20.816	-0.582	-0.582	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.036	0.023	17.267	-0.264	-0.264	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.040	0.024	16.595	-0.485	-0.485	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.024	-0.031	16.427	-1.129	-1.129	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.026	0.009	18.474	-0.302	-0.302	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.029	0.006	11.484	-0.246	-0.246	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.002	-0.007	13.717	-0.867	-0.867	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.008	0.036	14.792	-0.835	-0.835	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.817	-0.905	17.145	-14.735	-14.735	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.014	0.005	11.858	-0.237	-0.237	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.074	-0.067	12.427	-0.491	-0.491	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.868	-0.919	14.384	-16.019	-16.019	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.821	0.908	15.558	15.997	15.997	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.006	0.012	13.868	-0.180	-0.180	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.010	0.001	9.423	-2.209	-2.209	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.027	-0.046	6.334	-3.075	-3.075	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.007	0.006	7.233	-2.515	-2.515	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.066	-0.026	6.219	0.254	0.254	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.026	0.008	8.793	1.072	1.072	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.022	-0.012	10.948	0.088	0.088	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.783	-0.859	13.694	-14.505	-14.505	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.023	0.010	17.521	-0.365	-0.365	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.780	0.874	20.053	12.428	12.428	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.899	-0.953	21.437	-12.260	-12.260	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.012	0.014	23.107	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.036	0.019	19.573	-0.294	-0.294	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.070	0.023	21.744	0.659	0.659	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.035	-0.014	23.148	0.375	0.375	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.005	-0.025	24.344	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.010	0.002	27.168	0.317	0.317	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.007	0.019	26.564	0.102	0.102	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.017	-0.009	28.296	0.386	0.386	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.824	-0.893	30.510	-10.113	-10.113	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.019	-0.017	32.169	0.435	0.435	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.022	0.012	34.647	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.941	0.960	37.543	7.541	7.541	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.006	-0.001	38.731	0.059	0.059	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.004	0.017	39.197	0.072	0.072	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.035	-0.021	34.500	-0.341	-0.341	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.013	0.001	35.619	0.099	0.099	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.052	0.022	33.446	-0.407	-0.407	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.836	0.909	31.122	9.902	9.902	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.067	-0.047	27.624	0.128	0.128	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.067	0.030	32.872	0.026	0.026	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.016	-0.008	35.057	-0.206	-0.206	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.029	-0.022	31.203	-0.264	-0.264	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.010	0.012	34.837	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.002	-0.006	30.103	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.855	0.924	35.148	8.756	8.756	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.047	-0.034	34.170	-0.249	-0.249	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.033	-0.010	36.576	0.254	0.254	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.864	-0.915	32.999	-9.138	-9.138	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.001	-0.010	34.550	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.033	-0.016	31.099	-0.196	-0.196	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.028	-0.010	29.449	-0.344	-0.344	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.011	0.005	30.733	-0.299	-0.299	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.820	-0.909	32.655	-8.985	-8.985	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.067	-0.051	22.235	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.015	-0.016	27.605	-0.466	-0.466	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.026	-0.029	29.608	0.040	0.040	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.018	0.009	26.116	0.115	0.115	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.033	-0.008	23.023	-0.232	-0.232	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.121	-0.055	28.369	0.032	0.032	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.732	-0.849	31.875	-8.129	-8.129	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.023	-0.010	32.337	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.017	-0.015	37.187	0.178	0.178	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.054	0.013	40.619	-0.118	-0.118	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.017	-0.001	41.078	0.164	0.164	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.014	-0.007	42.531	-0.089	-0.089	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.006	-0.006	42.405	0.112	0.112	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.009	-0.024	44.501	0.099	0.099	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.035	0.000	44.977	0.073	0.073	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.031	0.023	47.718	0.137	0.137	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.031	-0.016	49.785	-0.136	-0.136	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.034	0.017	51.986	0.131	0.131	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.006	-0.003	53.567	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.915	0.940	56.210	5.493	5.493	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.891	-0.929	58.206	-5.192	-5.192	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.833	-0.854	59.209	-5.237	-5.237	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.019	0.002	55.395	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.068	-0.069	55.130	0.131	0.131	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.031	0.018	53.139	-0.161	-0.161	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.016	0.019	48.114	0.041	0.041	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.028	0.017	47.904	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.001	-0.009	49.796	0.113	0.113	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.052	0.017	52.931	0.097	0.097	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.015	0.027	55.163	0.058	0.058	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.021	-0.002	55.862	0.184	0.184	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.046	-0.021	54.485	0.016	0.016	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.014	-0.014	55.488	0.071	0.071	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.033	-0.027	60.250	0.078	0.078	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.874	0.936	59.973	5.391	5.391	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.038	-0.006	57.932	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.031	-0.042	59.716	0.029	0.029	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.025	0.029	65.486	0.085	0.085	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.083	-0.028	63.085	0.068	0.068	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.961	0.958	65.714	4.583	4.583	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.019	-0.011	65.224	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.050	-0.002	61.624	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.011	0.000	62.787	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.814	-0.884	65.449	-4.667	-4.667	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.041	0.023	60.895	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.863	0.925	58.866	5.215	5.215	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.949	0.974	62.346	4.542	4.542	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.005	0.017	63.204	0.026	0.026	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.002	0.005	57.414	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.875	-0.947	60.287	-5.223	-5.223	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.005	0.004	61.943	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.018	-0.020	61.697	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.886	0.958	56.339	5.533	5.533	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.037	-0.009	60.150	0.027	0.027	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.004	0.004	61.560	0.068	0.068	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.086	-0.035	56.922	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.005	0.000	59.833	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.007	0.005	57.888	0.093	0.093	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.014	-0.009	53.943	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.024	-0.002	52.392	0.040	0.040	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.838	0.907	52.484	5.297	5.297	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.027	-0.002	50.884	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.003	-0.003	46.635	0.035	0.035	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.772	-0.852	50.409	-5.548	-5.548	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.775	-0.888	53.872	-5.471	-5.471	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.006	-0.007	48.128	0.152	0.152	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.016	-0.004	51.285	0.016	0.016	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.021	0.013	52.575	0.037	0.037	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.009	-0.013	53.867	0.053	0.053	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.064	-0.029	49.767	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.049	-0.045	52.880	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.049	0.032	55.674	0.077	0.077	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.024	-0.006	57.439	-0.100	-0.100	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.798	-0.868	58.494	-5.169	-5.169	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.002	-0.009	54.098	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.012	-0.041	52.554	-0.163	-0.163	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.877	-0.945	54.427	-5.420	-5.420	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.822	0.907	56.512	5.218	5.218	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.018	-0.007	52.302	-0.084	-0.084	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.041	-0.009	49.049	-0.147	-0.147	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.867	0.946	50.130	5.408	5.408	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.089	0.034	51.081	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.022	-0.008	43.150	-0.118	-0.118	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.039	-0.045	46.191	-0.206	-0.206	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.877	-0.962	46.715	-6.050	-6.050	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.784	0.908	46.640	6.416	6.416	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.053	-0.021	41.923	-0.122	-0.122	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.028	-0.025	39.864	-0.287	-0.287	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.028	0.028	44.292	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.873	0.938	43.667	6.954	6.954	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.030	-0.011	49.553	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.003	-0.002	50.445	-0.117	-0.117	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.855	0.925	51.490	5.435	5.435	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.839	-0.872	50.521	-5.933	-5.933	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.034	-0.012	45.449	-0.194	-0.194	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.043	0.022	44.403	0.137	0.137	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.082	0.026	46.495	-0.103	-0.103	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.007	-0.006	43.093	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.020	0.026	42.239	-0.193	-0.193	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.007	0.011	42.999	-0.118	-0.118	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.889	0.939	39.413	7.681	7.681	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.985	0.982	42.701	7.140	7.140	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.030	0.027	46.442	-0.131	-0.131	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.057	-0.019	46.362	0.115	0.115	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.052	0.021	49.442	0.016	0.016	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.771	0.877	48.321	6.367	6.367	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.014	0.003	54.277	0.023	0.023	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.019	-0.009	55.464	0.095	0.095	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.026	-0.029	56.583	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.839	-0.920	51.349	-6.259	-6.259	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.055	0.025	51.356	0.024	0.024	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.072	0.063	45.768	-0.230	-0.230	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.025	-0.021	42.395	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.031	-0.020	39.759	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.017	-0.012	43.607	0.135	0.135	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.859	-0.916	39.295	-7.868	-7.868	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.018	-0.003	41.001	0.057	0.057	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.012	0.019	37.920	0.038	0.038	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.023	-0.016	38.820	-0.140	-0.140	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.032	0.029	38.467	0.131	0.131	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.063	-0.028	36.311	-0.205	-0.205	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.014	0.008	32.159	0.158	0.158	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.828	0.893	34.819	8.119	8.119	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.040	-0.023	34.056	-0.225	-0.225	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.001	0.006	32.699	-0.246	-0.246	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.007	-0.044	28.921	-0.180	-0.180	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.036	-0.028	25.921	-0.432	-0.432	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.082	0.049	25.886	-0.516	-0.516	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.015	-0.010	25.354	-0.168	-0.168	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.020	0.002	22.265	-0.479	-0.479	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.858	-0.940	21.450	-13.756	-13.756	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.793	0.898	21.695	10.806	10.806	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.065	-0.018	20.216	-0.641	-0.641	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.028	0.001	16.312	-1.038	-1.038	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.942	0.985	16.478	13.048	13.048	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.835	0.900	14.806	16.880	16.880	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.025	0.020	12.035	-2.316	-2.316	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.880	0.950	9.269	28.879	28.879	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.055	0.023	11.424	-0.993	-0.993	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.078	-0.039	10.551	-0.410	-0.410	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.040	0.029	14.605	0.153	0.153	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.006	-0.003	18.018	0.072	0.072	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.077	-0.047	14.441	-0.071	-0.071	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.799	-0.905	16.785	-16.167	-16.167	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.005	-0.011	10.174	-0.425	-0.425	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.031	-0.012	14.845	-0.688	-0.688	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.955	0.985	17.359	13.649	13.649	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.022	-0.021	15.082	0.363	0.363	0.000	0.000	0.000	0.000
216	A	216	LYS	1	1.004	1.029	12.384	16.466	16.466	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.807	-0.914	11.244	-21.864	-21.864	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.900	0.945	10.765	17.377	17.377	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	0.006	8.317	-3.151	-3.151	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.869	0.952	7.101	20.361	20.361	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.026	-0.008	7.263	-2.521	-2.521	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.021	0.014	9.862	1.694	1.694	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.004	-0.010	13.008	-0.248	-0.248	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.039	-0.044	15.609	1.120	1.120	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.025	0.022	18.527	0.759	0.759	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.058	-0.040	20.420	0.043	0.043	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.029	0.016	20.626	-0.331	-0.331	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.778	-0.905	21.444	-11.729	-11.729	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.019	-0.013	21.817	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.068	-0.047	13.276	-0.881	-0.881	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.102	-0.070	17.354	-0.361	-0.361	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.910	-0.951	19.411	-13.793	-13.793	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.051	-0.043	22.043	0.528	0.528	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.942	0.985	20.554	12.731	12.731	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.018	-0.023	25.140	0.384	0.384	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.029	0.027	28.591	0.393	0.393	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.046	-0.022	28.485	-0.370	-0.370	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.044	-0.017	26.495	0.342	0.342	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.793	-0.871	30.169	-8.390	-8.390	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.000	-0.002	27.904	-0.187	-0.187	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.912	0.970	33.487	8.111	8.111	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.007	-0.035	33.129	-0.245	-0.245	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.008	0.008	35.036	0.267	0.267	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.879	0.935	35.602	7.988	7.988	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.026	0.010	35.096	0.197	0.197	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.886	-0.926	38.073	-8.035	-8.035	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.016	0.003	35.166	0.298	0.298	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.874	0.935	40.036	7.184	7.184	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.017	-0.003	40.305	-0.035	-0.035	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.000	0.004	44.140	0.132	0.132	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.035	-0.026	47.834	-0.183	-0.183	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.003	0.002	49.707	0.151	0.151	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.842	-0.915	49.465	-6.278	-6.278	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.013	0.003	49.256	-0.242	-0.242	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.000	-0.014	48.647	0.114	0.114	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.067	-0.054	46.380	0.168	0.168	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.012	0.000	50.884	0.053	0.053	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.011	-0.001	47.620	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.040	0.024	42.875	-0.047	-0.047	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.034	-0.029	42.275	-0.161	-0.161	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.036	0.036	45.189	0.139	0.139	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.030	0.005	45.468	-0.242	-0.242	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.059	0.021	47.888	0.189	0.189	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.036	-0.041	49.621	-0.102	-0.102	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.823	-0.894	51.619	-5.848	-5.848	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.869	0.901	51.606	5.561	5.561	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.899	-0.920	52.307	-5.689	-5.689	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.028	-0.003	50.112	-0.038	-0.038	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.005	-0.001	47.986	-0.095	-0.095	0.000	0.000	0.000	0.000
275	A	275	TYR	0	0.018	0.011	45.550	-0.134	-0.134	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.039	-0.046	42.480	0.158	0.158	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.801	0.872	40.291	7.735	7.735	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.016	0.031	44.686	-0.059	-0.059	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.041	0.000	39.315	0.042	0.042	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.718	-0.819	43.090	-6.767	-6.767	0.000	0.000	0.000	0.000
281	A	281	HIS	0	0.022	-0.012	37.514	-0.062	-0.062	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.788	0.880	40.864	6.773	6.773	0.000	0.000	0.000	0.000
283	A	283	HIS	0	0.001	0.002	42.843	-0.053	-0.053	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.043	-0.015	39.124	0.048	0.048	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.811	-0.902	37.076	-8.836	-8.836	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.031	-0.004	41.544	0.060	0.060	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.016	0.011	44.303	0.095	0.095	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.032	-0.032	44.952	0.242	0.242	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.017	0.002	43.944	0.103	0.103	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.821	-0.919	47.219	-6.642	-6.642	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.082	-0.018	45.861	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.015	-0.044	45.095	-0.186	-0.186	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.004	-0.007	39.630	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.016	0.010	42.594	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.018	-0.025	38.853	-0.166	-0.166	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.794	-0.859	41.503	-6.903	-6.903	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.832	-0.891	39.516	-8.096	-8.096	0.000	0.000	0.000	0.000
298	A	298	TYR	0	0.019	-0.026	40.962	0.274	0.274	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.009	-0.009	40.198	-0.270	-0.270	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.044	-0.013	35.509	0.109	0.109	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.922	-0.960	38.116	-7.780	-7.780	0.000	0.000	0.000	0.000
302	A	302	TRP	0	-0.037	-0.030	29.886	-0.107	-0.107	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.058	0.029	33.741	0.151	0.151	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.924	0.961	27.141	10.405	10.405	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.001	0.002	27.837	0.042	0.042	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.033	0.003	28.920	-0.173	-0.173	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.791	-0.890	27.369	-11.703	-11.703	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.013	0.042	26.948	0.445	0.445	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.003	0.007	29.499	-0.329	-0.329	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.011	-0.014	31.747	-0.132	-0.132	0.000	0.000	0.000	0.000
311	A	311	PRO	0	0.000	0.012	31.188	0.079	0.079	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.032	-0.014	33.161	0.252	0.252	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.116	-0.075	31.825	0.227	0.227	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.786	-0.875	35.382	-7.956	-7.956	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.911	-0.968	36.569	-7.497	-7.497	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.833	0.920	36.134	7.903	7.903	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.022	-0.051	32.915	-0.447	-0.447	0.000	0.000	0.000	0.000
318	A	318	GLN	0	0.036	0.023	31.582	-0.383	-0.383	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.012	0.008	31.897	-0.259	-0.259	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.072	-0.020	29.483	-0.159	-0.159	0.000	0.000	0.000	0.000
321	A	321	TYR	0	0.031	0.011	25.049	-0.474	-0.474	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.798	-0.905	26.951	-10.437	-10.437	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.943	0.981	27.211	8.970	8.970	0.000	0.000	0.000	0.000
324	A	324	TYR	0	0.012	-0.013	23.125	-0.376	-0.376	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.819	0.910	22.458	9.792	9.792	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.022	0.011	23.046	-0.545	-0.545	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.008	0.018	20.363	-0.205	-0.205	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.042	0.026	18.538	-0.520	-0.520	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.797	0.894	19.391	12.722	12.722	0.000	0.000	0.000	0.000
330	A	330	HIS	0	-0.065	-0.037	18.868	0.526	0.526	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.805	-0.872	13.802	-17.246	-17.246	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.009	0.004	12.554	-0.594	-0.594	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.025	-0.020	8.211	-0.285	-0.285	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.005	0.008	10.404	-1.853	-1.853	0.000	0.000	0.000	0.000
335	A	335	TYR	0	0.008	0.016	11.779	0.922	0.922	0.000	0.000	0.000	0.000
336	A	336	PHE	0	0.007	-0.005	15.254	-0.457	-0.457	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.053	0.023	18.209	0.337	0.337	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.026	0.013	20.468	-0.215	-0.215	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.849	0.904	23.255	11.062	11.062	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.025	-0.004	22.987	0.427	0.427	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.034	0.029	21.206	0.050	0.050	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.850	-0.912	21.974	-12.047	-12.047	0.000	0.000	0.000	0.000
343	A	343	TYR	0	-0.070	-0.043	25.042	0.551	0.551	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.953	0.979	27.740	10.516	10.516	0.000	0.000	0.000	0.000
345	A	345	TYR	0	0.002	0.002	29.175	-0.303	-0.303	0.000	0.000	0.000	0.000
346	A	346	TYR	0	-0.080	-0.077	25.960	0.240	0.240	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.786	-0.870	30.735	-8.808	-8.808	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.017	-0.011	28.940	-0.403	-0.403	0.000	0.000	0.000	0.000
349	A	349	GLN	0	0.054	0.044	28.581	-0.342	-0.342	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.852	-0.937	29.253	-9.725	-9.725	0.000	0.000	0.000	0.000
351	A	351	VAL	0	-0.052	-0.027	23.883	-0.355	-0.355	0.000	0.000	0.000	0.000
352	A	352	VAL	0	0.014	0.014	24.362	-0.498	-0.498	0.000	0.000	0.000	0.000
353	A	353	ARG	1	0.872	0.935	24.911	9.282	9.282	0.000	0.000	0.000	0.000
354	A	354	SER	0	-0.023	-0.011	23.846	-0.349	-0.349	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.016	0.006	20.584	-0.366	-0.366	0.000	0.000	0.000	0.000
356	A	356	LEU	0	0.046	0.028	20.382	-0.574	-0.574	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.048	-0.016	22.252	-0.083	-0.083	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.023	-0.017	14.319	-0.100	-0.100	0.000	0.000	0.000	0.000
359	A	359	CYS	0	0.001	-0.005	17.467	-0.606	-0.606	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.914	0.960	18.465	11.380	11.380	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.059	-0.038	19.861	0.484	0.484	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.836	-0.877	12.088	-20.772	-20.772	0.000	0.000	0.000	0.000
363	A	363	LEU	-1	-0.904	-0.909	13.110	-17.053	-17.053	0.000	0.000	0.000	0.000

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