FMO DATABASE

FMODB ID: 7K2JK

Calculation Name: 1T5B-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide

Ligand 3-letter code: FMN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1T5B

Chain ID: A

ChEMBL ID:

UniProt ID: P63462

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	201
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2105675.834859
FMO2-HF: Nuclear repulsion	2030980.389739
FMO2-HF: Total energy	-74695.44512
FMO2-MP2: Total energy	-74917.257864

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.
-144.837	-137.524	14.483	-7.845	-13.954	-0.082

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 : 0.748 / q_NPA : 0.886

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	LYS	1	0.872	0.944	2.912	34.578	36.933	2.540	-0.869	-4.027	-0.012
4	A	4	VAL	0	0.004	0.002	4.636	1.958	2.010	0.007	-0.001	-0.059	0.000
35	A	35	ALA	0	-0.042	-0.018	4.026	2.187	2.480	0.001	-0.082	-0.212	0.000
36	A	36	ASP	-1	-0.791	-0.876	2.061	-94.139	-91.351	9.271	-6.015	-6.044	-0.055
37	A	37	GLU	-1	-0.912	-0.951	2.415	-35.263	-33.582	2.665	-0.875	-3.471	-0.015
38	A	38	ILE	0	-0.053	-0.032	5.013	0.997	1.084	0.000	-0.001	-0.087	0.000
88	A	88	ASP	-1	-0.834	-0.909	5.762	-37.480	-37.423	-0.001	-0.002	-0.054	0.000
5	A	5	LEU	0	-0.006	0.007	8.037	0.750	0.750	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.025	-0.018	11.125	0.604	0.604	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.027	0.021	14.204	0.661	0.661	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.829	0.895	17.584	14.999	14.999	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.007	-0.022	20.447	0.297	0.297	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.031	-0.022	23.861	0.602	0.602	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.053	0.010	26.658	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.025	-0.008	29.139	0.228	0.228	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.041	0.014	26.721	0.077	0.077	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.035	0.020	26.558	-0.284	-0.284	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.010	0.005	27.628	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.043	-0.005	25.322	0.204	0.204	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.081	0.040	25.949	-0.459	-0.459	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.023	0.014	23.551	-0.303	-0.303	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.015	0.017	22.034	-0.611	-0.611	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.030	0.018	21.092	-0.608	-0.608	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.021	0.000	21.311	-0.331	-0.331	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.015	-0.035	17.586	-0.681	-0.681	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.838	-0.908	16.505	-15.656	-15.656	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.032	-0.043	16.792	-0.441	-0.441	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.061	0.019	11.514	-0.601	-0.601	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.040	-0.018	12.147	-1.677	-1.677	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.934	-0.957	12.144	-17.189	-17.189	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.036	0.001	13.303	-1.898	-1.898	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.031	-0.031	5.863	1.071	1.071	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.933	0.959	8.752	21.274	21.274	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.849	-0.909	9.808	-19.453	-19.453	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.802	0.891	10.266	19.699	19.699	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.813	0.914	5.031	35.778	35.778	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.031	0.019	6.028	-2.786	-2.786	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.001	-0.015	8.133	1.306	1.306	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.032	-0.026	10.200	0.207	0.207	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.771	0.848	14.019	15.623	15.623	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.859	-0.928	16.686	-12.482	-12.482	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.007	-0.007	19.719	0.371	0.371	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.058	-0.037	22.504	0.545	0.545	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.040	-0.025	23.042	0.383	0.383	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.041	-0.015	19.492	0.602	0.602	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.037	-0.002	22.910	-0.271	-0.271	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.051	0.025	22.683	0.078	0.078	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.018	-0.001	25.445	0.294	0.294	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.006	-0.015	28.640	-0.176	-0.176	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.010	0.015	29.690	0.137	0.137	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.793	-0.894	31.717	-8.096	-8.096	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.015	-0.007	35.076	-0.092	-0.092	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.813	-0.871	34.956	-7.917	-7.917	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.011	-0.017	29.651	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.028	-0.014	31.380	-0.249	-0.249	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.015	0.010	33.314	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.034	0.014	29.674	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.044	-0.013	29.606	-0.233	-0.233	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.870	0.921	29.630	9.337	9.337	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.033	0.038	31.299	0.142	0.142	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.028	-0.030	33.392	0.108	0.108	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.967	-0.969	34.080	-7.285	-7.285	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.005	0.005	36.759	0.159	0.159	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.055	-0.024	36.023	-0.215	-0.215	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.013	0.007	30.783	0.078	0.078	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.014	-0.035	35.031	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.025	-0.003	33.321	-0.201	-0.201	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.913	0.964	31.689	8.184	8.184	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.034	-0.026	31.016	-0.203	-0.203	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.051	-0.026	29.404	-0.366	-0.366	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.887	-0.941	27.226	-9.696	-9.696	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.024	-0.017	25.917	-0.417	-0.417	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.024	-0.003	25.603	-0.355	-0.355	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.030	0.019	23.176	-0.461	-0.461	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.029	0.012	20.812	-0.538	-0.538	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.032	-0.025	20.889	-0.555	-0.555	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.820	-0.899	20.115	-12.489	-12.489	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.861	-0.907	16.885	-14.476	-14.476	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.013	-0.013	16.010	-0.963	-0.963	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.023	-0.008	16.463	-0.780	-0.780	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.028	-0.012	14.235	-0.861	-0.861	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.827	-0.887	11.828	-18.352	-18.352	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.013	0.001	11.391	-1.502	-1.502	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.876	0.927	12.606	14.653	14.653	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.032	0.000	8.371	-1.342	-1.342	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.023	-0.005	7.080	-3.343	-3.343	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.013	0.001	8.298	1.848	1.848	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.000	-0.002	10.410	0.511	0.511	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	0.007	12.777	1.219	1.219	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.006	-0.003	15.287	0.494	0.494	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.012	0.021	18.777	0.409	0.409	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	0.016	21.571	0.326	0.326	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.034	0.009	24.759	0.200	0.200	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.014	0.005	27.836	0.197	0.197	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.003	0.006	29.533	0.230	0.230	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.011	-0.014	33.112	0.063	0.063	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.003	-0.018	35.053	0.120	0.120	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.017	0.027	31.863	-0.360	-0.360	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.021	0.006	26.481	-0.116	-0.116	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.019	-0.005	26.807	0.331	0.331	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.014	-0.005	28.097	-0.255	-0.255	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.030	0.029	25.402	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.033	0.016	21.660	-0.284	-0.284	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.830	0.918	24.774	9.426	9.426	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.020	-0.007	26.916	0.119	0.119	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.059	0.027	16.763	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.003	-0.019	21.239	-0.243	-0.243	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.857	-0.936	24.462	-9.955	-9.955	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.010	0.014	23.970	0.202	0.202	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.011	0.026	19.371	-0.125	-0.125	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.001	0.024	22.340	-0.294	-0.294	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.811	0.866	22.932	12.176	12.176	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.016	0.013	25.052	-0.328	-0.328	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.038	-0.021	26.467	0.155	0.155	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.028	0.001	20.897	-0.297	-0.297	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.029	-0.048	19.571	-0.602	-0.602	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.029	0.025	21.810	-0.250	-0.250	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.861	0.928	24.872	12.376	12.376	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.024	0.004	27.620	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.004	0.011	28.281	0.077	0.077	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.845	-0.923	30.926	-10.051	-10.051	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.849	0.913	29.528	10.501	10.501	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.016	0.028	32.049	0.031	0.031	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.041	-0.027	29.810	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.841	-0.921	24.980	-12.242	-12.242	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.053	0.023	22.829	0.111	0.111	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.063	-0.043	20.572	-0.164	-0.164	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.042	-0.025	15.715	-0.598	-0.598	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.002	0.002	17.200	-0.420	-0.420	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.007	-0.008	13.673	-0.877	-0.877	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.808	0.918	10.524	22.890	22.890	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.882	0.941	10.042	26.426	26.426	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.006	0.003	13.596	-0.565	-0.565	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.012	-0.010	14.415	0.316	0.316	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.013	0.004	17.291	0.239	0.239	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.026	0.010	17.739	0.365	0.365	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.018	-0.015	21.895	0.534	0.534	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.023	-0.007	25.625	0.202	0.202	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.733	0.817	28.193	10.716	10.716	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.031	0.021	32.012	0.033	0.033	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.045	0.020	35.136	0.158	0.158	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.010	-0.008	34.973	-0.284	-0.284	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.841	0.901	33.955	8.955	8.955	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.881	0.951	28.527	10.626	10.626	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.851	-0.911	31.956	-9.838	-9.838	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.001	0.002	34.388	0.353	0.353	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.002	-0.021	36.655	-0.179	-0.179	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.033	-0.007	37.899	0.053	0.053	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.774	-0.886	31.051	-10.451	-10.451	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.043	0.020	33.499	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.017	-0.007	28.411	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.021	0.016	27.485	-0.385	-0.385	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.018	-0.007	27.548	-0.375	-0.375	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.010	0.004	28.680	-0.223	-0.223	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.029	0.013	23.398	-0.198	-0.198	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.984	0.995	24.347	11.595	11.595	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.027	-0.009	25.237	-0.247	-0.247	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.018	-0.008	22.642	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.010	0.001	19.352	-0.191	-0.191	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.035	0.014	21.752	-0.422	-0.422	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.061	-0.024	23.725	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.002	0.005	19.797	0.079	0.079	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.010	0.001	20.629	-0.470	-0.470	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.028	-0.004	16.398	-0.718	-0.718	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.016	-0.026	19.025	0.331	0.331	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.942	-0.945	15.211	-18.667	-18.667	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.001	-0.006	17.468	-0.611	-0.611	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.001	0.002	16.212	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.022	-0.020	19.471	0.088	0.088	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.000	0.017	19.950	0.152	0.152	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.012	-0.017	22.996	0.232	0.232	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.051	0.033	26.540	0.022	0.022	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.749	-0.867	28.252	-9.503	-9.503	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.013	0.003	31.973	0.036	0.036	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.007	0.006	30.153	0.179	0.179	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.045	-0.030	34.164	0.115	0.115	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.037	-0.012	37.574	0.180	0.180	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.053	0.037	38.045	0.154	0.154	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.009	-0.007	35.428	-0.204	-0.204	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.845	-0.909	34.816	-8.255	-8.255	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.005	-0.002	35.308	-0.160	-0.160	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.007	-0.006	32.258	-0.283	-0.283	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.018	0.009	30.689	-0.354	-0.354	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.851	0.926	30.103	8.226	8.226	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.057	0.034	29.715	-0.338	-0.338	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.059	-0.051	26.752	-0.427	-0.427	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.017	0.001	25.453	-0.557	-0.557	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.893	-0.945	25.341	-11.046	-11.046	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.049	-0.037	24.007	-0.491	-0.491	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.912	0.967	21.276	12.204	12.204	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.087	0.056	20.480	-0.736	-0.736	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.026	-0.006	20.961	-0.525	-0.525	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.025	-0.016	16.283	-0.746	-0.746	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.811	-0.894	16.344	-17.056	-17.056	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.055	-0.042	16.125	-0.890	-0.890	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.052	-0.019	14.223	-0.548	-0.548	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.035	-0.019	11.384	-1.767	-1.767	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.032	-0.014	11.264	-2.537	-2.537	0.000	0.000	0.000	0.000
201	A	201	ALA	-1	-0.901	-0.910	10.992	-27.075	-27.075	0.000	0.000	0.000	0.000

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