FMO DATABASE

FMODB ID: JY249

Calculation Name: 3N2S-D-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | chloride ion

Ligand 3-letter code: FMN | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3N2S

Chain ID: D

ChEMBL ID:

UniProt ID: P39605

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3046765.445177
FMO2-HF: Nuclear repulsion	2947957.836515
FMO2-HF: Total energy	-98807.608661
FMO2-MP2: Total energy	-99095.273885

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-107.252	-101.549	13.429	-8.003	-11.131	0.003

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.916 / q_NPA : 0.953

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	5	ILE	0	0.052	0.034	2.009	0.213	-0.191	7.075	-2.752	-3.920	0.025
4	A	6	GLU	-1	-0.925	-0.973	2.231	-96.338	-91.109	6.350	-4.863	-6.717	-0.022
5	A	7	THR	0	-0.018	-0.019	3.495	4.247	5.125	0.004	-0.388	-0.494	0.000
6	A	8	ILE	0	0.020	0.013	5.579	5.372	5.372	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.009	-0.004	6.446	3.111	3.111	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.001	0.010	7.504	5.218	5.218	0.000	0.000	0.000	0.000
9	A	11	HIS	0	-0.038	-0.021	9.398	3.347	3.347	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.771	0.855	11.684	24.111	24.111	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.014	-0.004	15.305	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.067	-0.010	15.364	0.552	0.552	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.928	0.962	18.705	14.091	14.091	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.009	-0.016	21.295	0.752	0.752	0.000	0.000	0.000	0.000
15	A	17	PHE	0	-0.024	-0.003	18.180	-0.779	-0.779	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.019	0.009	21.217	0.601	0.601	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.926	-0.960	23.501	-11.680	-11.680	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.041	-0.014	19.709	0.279	0.279	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.020	-0.017	22.333	-0.535	-0.535	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.064	-0.021	18.339	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.007	-0.030	19.711	0.745	0.745	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.017	-0.011	21.628	-0.259	-0.259	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.915	-0.941	18.203	-16.146	-16.146	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.787	-0.866	16.142	-17.557	-17.557	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.017	-0.016	18.020	-0.430	-0.430	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.894	-0.949	20.659	-13.890	-13.890	0.000	0.000	0.000	0.000
27	A	29	THR	0	0.016	-0.003	14.516	-0.279	-0.279	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.034	-0.005	14.794	-0.692	-0.692	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.012	0.008	17.346	0.013	0.013	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.873	0.931	18.700	13.402	13.402	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.021	-0.028	14.859	-0.564	-0.564	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.051	-0.022	16.705	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	35	GLN	0	0.007	-0.009	19.234	0.233	0.233	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.035	0.003	17.160	0.436	0.436	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.019	0.002	18.383	-0.481	-0.481	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.039	-0.026	19.129	0.469	0.469	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.059	-0.037	21.064	0.190	0.190	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.014	-0.017	24.739	0.119	0.119	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.024	-0.025	27.451	0.173	0.173	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.030	-0.013	26.576	0.173	0.173	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.033	0.024	28.767	0.007	0.007	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.034	-0.010	26.348	-0.087	-0.087	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.008	0.026	28.527	0.127	0.127	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.010	0.002	24.465	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.009	-0.027	28.881	0.045	0.045	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.056	-0.021	22.642	-0.176	-0.176	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.029	0.021	26.831	0.136	0.136	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.006	-0.011	26.442	-0.356	-0.356	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.018	-0.014	27.292	0.419	0.419	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.035	0.001	28.062	-0.154	-0.154	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.837	-0.922	29.210	-8.798	-8.798	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.020	-0.009	32.305	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.833	-0.877	33.406	-8.011	-8.011	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.983	0.991	34.043	8.372	8.372	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.799	0.914	26.256	11.408	11.408	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.827	0.897	31.782	8.159	8.159	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.868	-0.933	34.332	-8.201	-8.201	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.031	0.006	31.319	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.098	-0.060	31.490	-0.124	-0.124	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.006	0.006	32.382	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.082	0.047	35.270	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.040	-0.019	30.551	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.055	-0.038	32.317	-0.196	-0.196	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.029	-0.017	33.931	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.015	0.009	27.915	-0.544	-0.544	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.074	0.036	28.938	-0.178	-0.178	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.020	-0.026	24.321	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.019	0.000	25.257	-0.505	-0.505	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.788	-0.899	27.568	-9.602	-9.602	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.789	0.884	27.475	9.726	9.726	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.025	-0.021	22.572	-0.305	-0.305	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.093	0.047	21.661	0.421	0.421	0.000	0.000	0.000	0.000
73	A	75	HIS	0	-0.027	-0.025	22.032	0.810	0.810	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.015	0.018	22.815	-0.430	-0.430	0.000	0.000	0.000	0.000
75	A	77	PHE	0	0.046	0.026	20.376	0.296	0.296	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.006	-0.006	24.851	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.042	0.021	20.886	0.028	0.028	0.000	0.000	0.000	0.000
78	A	80	CYS	0	-0.033	-0.010	26.622	0.338	0.338	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.045	0.029	29.386	-0.271	-0.271	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.844	-0.921	31.214	-9.085	-9.085	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.040	0.016	33.244	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.027	0.005	36.030	0.252	0.252	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.842	0.914	30.031	10.124	10.124	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.019	-0.029	32.965	0.284	0.284	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.042	-0.026	38.131	0.112	0.112	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.010	0.002	40.525	0.054	0.054	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.031	-0.021	36.845	0.127	0.127	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.021	0.000	41.221	0.090	0.090	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.844	-0.919	43.558	-6.809	-6.809	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.932	-0.965	42.865	-7.244	-7.244	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.843	0.926	41.274	7.523	7.523	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.030	-0.001	46.765	0.122	0.122	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.995	-0.994	43.941	-7.049	-7.049	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.045	-0.014	46.426	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.031	0.003	40.135	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	98	SER	0	0.002	-0.009	42.574	-0.151	-0.151	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.824	-0.926	43.332	-6.774	-6.774	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.051	-0.029	39.181	-0.123	-0.123	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.043	-0.025	37.636	-0.243	-0.243	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.777	-0.871	38.623	-7.220	-7.220	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.001	0.011	39.353	0.112	0.112	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.006	-0.012	35.206	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.933	-0.954	33.049	-9.273	-9.273	0.000	0.000	0.000	0.000
104	A	106	MET	0	0.052	0.030	33.192	-0.359	-0.359	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.006	0.023	33.229	-0.294	-0.294	0.000	0.000	0.000	0.000
106	A	108	MET	0	-0.016	-0.017	30.307	-0.246	-0.246	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.034	0.014	28.951	-0.444	-0.444	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.019	-0.021	28.261	-0.367	-0.367	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.076	-0.038	27.968	-0.350	-0.350	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.014	0.000	23.629	-0.552	-0.552	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.723	-0.838	23.523	-12.002	-12.002	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.019	0.011	23.566	-0.543	-0.543	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.044	-0.021	21.937	-0.523	-0.523	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.033	-0.012	18.753	-0.914	-0.914	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.045	0.030	18.475	-0.968	-0.968	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.009	-0.004	19.154	-0.731	-0.731	0.000	0.000	0.000	0.000
117	A	119	GLN	0	0.026	0.030	13.189	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.003	-0.007	14.674	-2.171	-2.171	0.000	0.000	0.000	0.000
119	A	121	MET	0	-0.024	0.006	14.270	-1.151	-1.151	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.048	-0.037	14.925	-0.557	-0.557	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.016	-0.016	9.074	-1.399	-1.399	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.018	0.026	9.801	-2.965	-2.965	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.044	0.022	10.980	-1.381	-1.381	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.848	-0.918	9.871	-24.606	-24.606	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.137	-0.078	6.524	-3.295	-3.295	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.010	-0.002	7.215	-1.984	-1.984	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.037	-0.005	9.259	0.924	0.924	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.037	-0.005	10.451	2.149	2.149	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.022	-0.022	12.980	-1.104	-1.104	0.000	0.000	0.000	0.000
130	A	132	ILE	0	0.024	0.012	14.914	1.032	1.032	0.000	0.000	0.000	0.000
131	A	133	CYS	0	-0.066	-0.052	17.182	0.054	0.054	0.000	0.000	0.000	0.000
132	A	134	TYR	0	0.034	0.028	17.820	0.807	0.807	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.048	-0.019	22.346	0.343	0.343	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.072	0.023	26.041	0.314	0.314	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.057	-0.026	28.267	0.381	0.381	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.066	0.027	29.589	0.306	0.306	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.941	0.971	28.514	10.482	10.482	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.069	-0.004	34.019	0.165	0.165	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.830	-0.914	36.621	-7.563	-7.563	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.001	-0.008	34.233	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.808	-0.857	37.220	-7.499	-7.499	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.962	0.985	39.704	7.359	7.359	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.059	-0.023	33.331	-0.117	-0.117	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.044	-0.038	36.076	-0.117	-0.117	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.899	-0.945	37.796	-7.287	-7.287	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.047	-0.026	35.320	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.058	-0.039	31.886	-0.149	-0.149	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.048	-0.012	35.628	-0.068	-0.068	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.019	0.000	34.430	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.004	0.008	37.135	0.159	0.159	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.853	-0.947	39.106	-7.551	-7.551	0.000	0.000	0.000	0.000
152	A	154	HIS	1	0.870	0.932	38.732	7.492	7.492	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.006	-0.001	33.694	-0.291	-0.291	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.004	0.010	34.021	0.181	0.181	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.019	-0.001	31.339	-0.390	-0.390	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.026	0.002	27.760	0.139	0.139	0.000	0.000	0.000	0.000
157	A	159	PHE	0	-0.052	-0.049	23.013	0.108	0.108	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.060	0.031	26.106	0.006	0.006	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.038	-0.022	18.135	-0.252	-0.252	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.005	0.012	22.284	0.238	0.238	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.024	0.001	16.866	-0.830	-0.830	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.023	0.006	17.873	0.962	0.962	0.000	0.000	0.000	0.000
163	A	165	HIS	0	0.106	0.063	16.562	-1.501	-1.501	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.030	-0.019	14.880	1.116	1.116	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.017	0.023	18.196	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	168	ASN	0	-0.043	-0.023	19.860	0.539	0.539	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.072	0.034	13.696	0.046	0.046	0.000	0.000	0.000	0.000
168	A	170	SER	0	0.009	0.017	16.064	-0.478	-0.478	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.023	0.008	17.246	-0.623	-0.623	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.891	0.946	11.021	24.214	24.214	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.965	0.996	16.542	13.897	13.897	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.035	0.018	18.068	-0.716	-0.716	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.899	0.965	16.380	16.940	16.940	0.000	0.000	0.000	0.000
174	A	176	LEU	0	0.067	0.040	19.189	0.071	0.071	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.001	0.004	19.794	-0.592	-0.592	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.987	1.001	16.657	15.080	15.080	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.039	0.002	19.686	-0.383	-0.383	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.011	0.024	23.020	0.414	0.414	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.034	-0.015	19.401	0.210	0.210	0.000	0.000	0.000	0.000
180	A	182	TYR	0	-0.087	-0.042	19.026	-0.198	-0.198	0.000	0.000	0.000	0.000
181	A	183	HIS	0	0.020	0.018	21.175	0.403	0.403	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.883	-0.943	21.852	-12.212	-12.212	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.030	-0.016	25.037	0.342	0.342	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.039	-0.020	27.577	0.326	0.326	0.000	0.000	0.000	0.000
185	A	187	TYR	0	0.003	0.003	27.438	-0.314	-0.314	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.016	-0.028	28.509	0.617	0.617	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.012	-0.004	30.264	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	190	ASN	0	0.009	0.020	32.672	0.236	0.236	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.026	-0.008	33.141	-0.155	-0.155	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.876	-0.927	34.933	-7.967	-7.967	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.823	-0.903	29.695	-9.553	-9.553	0.000	0.000	0.000	0.000
192	A	194	PHE	0	-0.009	0.004	29.725	-0.323	-0.323	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.928	0.955	30.635	7.730	7.730	0.000	0.000	0.000	0.000
194	A	196	HIS	0	0.022	0.026	28.677	0.030	0.030	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.040	-0.033	25.774	-0.316	-0.316	0.000	0.000	0.000	0.000
196	A	198	MET	0	-0.010	-0.003	26.411	-0.444	-0.444	0.000	0.000	0.000	0.000
197	A	199	ASN	0	0.032	0.015	29.125	-0.147	-0.147	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.040	-0.023	25.065	-0.105	-0.105	0.000	0.000	0.000	0.000
199	A	201	TYR	0	-0.045	-0.034	21.693	-0.277	-0.277	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.727	-0.848	25.961	-10.174	-10.174	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.868	0.919	28.858	10.294	10.294	0.000	0.000	0.000	0.000
202	A	204	THR	0	-0.039	-0.030	22.587	-0.196	-0.196	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.074	-0.045	22.949	-0.374	-0.374	0.000	0.000	0.000	0.000
204	A	206	SER	0	0.001	0.001	26.404	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.790	-0.872	27.308	-10.284	-10.284	0.000	0.000	0.000	0.000
206	A	208	TYR	0	-0.061	-0.035	20.231	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	209	TYR	0	-0.055	-0.046	25.522	-0.574	-0.574	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.906	0.982	28.279	9.602	9.602	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.867	-0.952	26.712	-10.801	-10.801	0.000	0.000	0.000	0.000
210	A	212	ARG	1	0.817	0.912	21.103	13.268	13.268	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.029	-0.027	27.962	0.235	0.235	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.032	-0.025	31.717	0.189	0.189	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.019	-0.003	32.874	0.322	0.322	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.904	0.964	34.494	8.793	8.793	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.795	0.898	28.080	10.638	10.638	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.863	-0.952	31.999	-8.847	-8.847	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.801	-0.851	31.135	-9.862	-9.862	0.000	0.000	0.000	0.000
218	A	220	THR	0	0.026	-0.002	30.821	-0.411	-0.411	0.000	0.000	0.000	0.000
219	A	221	TRP	0	0.009	-0.014	25.151	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.013	-0.043	28.882	0.110	0.110	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.819	-0.898	31.544	-8.485	-8.485	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.049	-0.002	27.852	-0.312	-0.312	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.045	-0.029	27.638	0.085	0.085	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.041	0.018	30.856	0.178	0.178	0.000	0.000	0.000	0.000
225	A	227	ASN	0	-0.078	-0.048	34.457	0.401	0.401	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.069	-0.048	30.017	0.072	0.072	0.000	0.000	0.000	0.000
227	A	229	MET	0	-0.019	0.008	32.544	-0.100	-0.100	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.932	0.979	34.838	7.986	7.986	0.000	0.000	0.000	0.000
229	A	231	GLN	0	0.016	0.007	36.333	0.210	0.210	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.824	0.909	32.884	8.971	8.971	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.073	0.033	35.968	-0.201	-0.201	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.799	0.897	31.344	9.410	9.410	0.000	0.000	0.000	0.000
233	A	235	THR	0	0.061	0.023	38.451	-0.065	-0.065	0.000	0.000	0.000	0.000
234	A	236	TYR	0	0.038	0.013	37.565	0.056	0.056	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.014	-0.004	35.048	0.003	0.003	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.031	-0.015	39.139	-0.213	-0.213	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.872	-0.934	40.822	-6.888	-6.888	0.000	0.000	0.000	0.000
238	A	240	TYR	0	-0.038	-0.054	38.876	-0.121	-0.121	0.000	0.000	0.000	0.000
239	A	241	VAL	0	-0.030	-0.022	36.157	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.811	0.911	39.168	7.263	7.263	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.916	-0.958	42.405	-7.058	-7.058	0.000	0.000	0.000	0.000
242	A	244	LYS	1	0.842	0.928	38.880	7.561	7.561	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.050	0.030	40.024	-0.146	-0.146	0.000	0.000	0.000	0.000
244	A	246	PHE	0	-0.027	-0.033	34.516	-0.137	-0.137	0.000	0.000	0.000	0.000
245	A	247	ASN	0	0.009	-0.003	37.200	0.059	0.059	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.884	0.944	39.281	7.024	7.024	0.000	0.000	0.000	0.000
247	A	249	ASN	-1	-0.946	-0.945	41.648	-7.085	-7.085	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)