FMO DATABASE

FMODB ID: MLMQZ

Calculation Name: 1NOX-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide

Ligand 3-letter code: FMN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NOX

Chain ID: A

ChEMBL ID:

UniProt ID: Q60049

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2087608.377158
FMO2-HF: Nuclear repulsion	2011578.621901
FMO2-HF: Total energy	-76029.755257
FMO2-MP2: Total energy	-76257.21899

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:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

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.
20.227	21.449	-0.012	-0.405	-0.805	0.001

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / 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	8	LEU	0	-0.013	0.002	3.848	2.683	3.905	-0.012	-0.405	-0.805	0.001
4	A	9	ASP	-1	-0.774	-0.855	6.217	-24.630	-24.630	0.000	0.000	0.000	0.000
5	A	10	ALA	0	0.056	0.009	9.231	0.685	0.685	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.960	0.989	12.483	19.042	19.042	0.000	0.000	0.000	0.000
7	A	12	THR	0	-0.041	-0.064	9.222	1.851	1.851	0.000	0.000	0.000	0.000
8	A	13	ALA	0	0.001	-0.002	10.317	0.725	0.725	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.012	-0.020	11.937	1.286	1.286	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.066	-0.031	15.159	1.209	1.209	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.866	0.944	9.676	27.993	27.993	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.859	0.939	14.381	18.694	18.694	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.889	0.955	15.216	17.153	17.153	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.037	-0.025	16.796	-0.857	-0.857	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.051	-0.010	15.310	0.599	0.599	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.920	0.960	18.700	13.097	13.097	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.959	0.992	20.358	13.172	13.172	0.000	0.000	0.000	0.000
18	A	23	TYR	0	0.025	-0.001	16.716	-0.600	-0.600	0.000	0.000	0.000	0.000
19	A	24	ARG	1	0.836	0.905	11.417	22.946	22.946	0.000	0.000	0.000	0.000
20	A	25	LYS	1	0.957	0.965	17.859	13.387	13.387	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.816	-0.875	14.635	-18.672	-18.672	0.000	0.000	0.000	0.000
22	A	27	PRO	0	0.011	0.003	16.159	-0.282	-0.282	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.025	0.005	12.173	-1.155	-1.155	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.011	-0.003	11.051	1.231	1.231	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.800	-0.885	13.374	-16.490	-16.490	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.019	0.011	13.217	0.073	0.073	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.020	0.018	7.159	-0.606	-0.606	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.009	-0.005	10.436	-0.504	-0.504	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.892	0.936	13.264	17.986	17.986	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.838	-0.882	6.918	-38.088	-38.088	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.005	-0.005	8.890	0.537	0.537	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.007	-0.015	11.484	1.183	1.183	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.907	-0.940	14.129	-18.069	-18.069	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.003	0.004	11.718	0.832	0.832	0.000	0.000	0.000	0.000
35	A	40	ALA	0	-0.009	-0.016	13.785	0.978	0.978	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.033	-0.025	15.954	1.037	1.037	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.910	0.965	16.843	16.254	16.254	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.008	0.013	19.000	0.243	0.243	0.000	0.000	0.000	0.000
39	A	44	PRO	0	-0.018	0.004	20.814	0.557	0.557	0.000	0.000	0.000	0.000
40	A	45	SER	0	0.035	0.000	24.332	0.169	0.169	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.004	-0.002	27.593	0.138	0.138	0.000	0.000	0.000	0.000
42	A	47	TRP	0	-0.018	-0.029	31.292	0.019	0.019	0.000	0.000	0.000	0.000
43	A	48	ASN	0	-0.035	-0.015	27.175	-0.251	-0.251	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.013	0.002	29.165	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	50	GLN	0	-0.020	0.007	25.260	-0.305	-0.305	0.000	0.000	0.000	0.000
46	A	51	PRO	0	0.008	0.001	27.697	0.057	0.057	0.000	0.000	0.000	0.000
47	A	52	TRP	0	0.012	0.012	23.457	0.319	0.319	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.793	0.883	26.151	10.721	10.721	0.000	0.000	0.000	0.000
49	A	54	ILE	0	0.025	0.002	20.484	-0.108	-0.108	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.009	0.022	24.429	0.129	0.129	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.009	-0.006	19.648	-0.347	-0.347	0.000	0.000	0.000	0.000
52	A	57	VAL	0	-0.005	0.008	22.462	0.237	0.237	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.869	0.895	19.443	14.507	14.507	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.774	-0.861	23.611	-10.560	-10.560	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.014	-0.003	26.762	0.045	0.045	0.000	0.000	0.000	0.000
56	A	61	ALA	0	0.017	0.022	28.400	0.125	0.125	0.000	0.000	0.000	0.000
57	A	62	THR	0	0.004	-0.027	28.978	0.222	0.222	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.797	0.893	23.169	13.050	13.050	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.959	0.986	28.105	9.108	9.108	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.016	0.010	31.113	0.201	0.201	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.013	-0.007	27.657	0.126	0.126	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.817	0.898	29.399	10.196	10.196	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.945	-0.961	30.758	-8.214	-8.214	0.000	0.000	0.000	0.000
64	A	69	ALA	0	0.002	0.006	32.624	0.181	0.181	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.038	-0.016	29.708	0.088	0.088	0.000	0.000	0.000	0.000
66	A	71	PHE	0	-0.004	-0.003	31.730	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.061	0.036	33.198	0.123	0.123	0.000	0.000	0.000	0.000
68	A	73	GLN	0	-0.058	-0.037	27.941	-0.516	-0.516	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.045	0.022	27.538	-0.184	-0.184	0.000	0.000	0.000	0.000
70	A	75	HIS	0	0.006	-0.001	22.759	-0.211	-0.211	0.000	0.000	0.000	0.000
71	A	76	VAL	0	-0.026	-0.015	23.312	-0.572	-0.572	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.834	-0.916	25.503	-10.336	-10.336	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.966	-0.991	23.357	-12.392	-12.392	0.000	0.000	0.000	0.000
74	A	79	ALA	0	-0.023	0.014	19.771	-0.508	-0.508	0.000	0.000	0.000	0.000
75	A	80	PRO	0	-0.049	-0.005	16.683	0.556	0.556	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.009	-0.017	17.017	0.277	0.277	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.006	0.005	19.698	-0.141	-0.141	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.021	-0.001	17.298	0.176	0.176	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.007	-0.001	21.844	0.262	0.262	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.016	0.002	22.903	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	86	TYR	0	-0.007	-0.023	25.182	0.343	0.343	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.019	0.002	27.884	-0.334	-0.334	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.789	-0.868	30.421	-8.732	-8.732	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.036	0.016	33.179	-0.112	-0.112	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.784	-0.892	34.992	-8.200	-8.200	0.000	0.000	0.000	0.000
86	A	91	ASP	-1	-0.818	-0.897	32.473	-9.474	-9.474	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.009	0.013	32.184	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.042	-0.023	33.833	0.067	0.067	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.020	-0.005	37.462	0.190	0.190	0.000	0.000	0.000	0.000
90	A	95	HIS	1	0.864	0.933	33.980	9.223	9.223	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.034	0.024	34.510	-0.193	-0.193	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.827	-0.907	35.014	-8.308	-8.308	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.911	-0.950	30.732	-10.021	-10.021	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.048	-0.008	29.658	-0.309	-0.309	0.000	0.000	0.000	0.000
95	A	100	ILE	0	-0.020	0.004	31.366	-0.126	-0.126	0.000	0.000	0.000	0.000
96	A	101	HIS	0	0.056	0.022	30.239	0.139	0.139	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.054	0.024	30.376	0.331	0.331	0.000	0.000	0.000	0.000
98	A	103	GLY	0	0.013	0.010	33.528	0.240	0.240	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.055	-0.012	35.565	0.276	0.276	0.000	0.000	0.000	0.000
100	A	105	GLN	0	-0.001	-0.007	36.951	0.161	0.161	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.033	0.009	40.455	0.108	0.108	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.848	-0.932	43.718	-6.745	-6.745	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.915	0.956	41.216	7.466	7.466	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.761	0.863	34.742	8.649	8.649	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.813	-0.894	40.761	-7.209	-7.209	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.008	0.000	43.615	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	112	GLN	0	-0.012	-0.014	37.367	-0.160	-0.160	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.883	0.941	38.934	7.753	7.753	0.000	0.000	0.000	0.000
109	A	114	GLN	0	-0.006	-0.014	40.787	0.055	0.055	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.048	-0.014	41.344	0.088	0.088	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.000	0.002	36.407	0.013	0.013	0.000	0.000	0.000	0.000
112	A	117	GLN	0	0.023	-0.006	39.955	0.030	0.030	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.904	0.942	42.324	6.906	6.906	0.000	0.000	0.000	0.000
114	A	119	ALA	0	-0.015	0.009	40.715	0.093	0.093	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.032	-0.008	36.216	0.003	0.003	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.020	-0.002	41.741	0.050	0.050	0.000	0.000	0.000	0.000
117	A	122	ALA	0	-0.015	0.004	45.245	0.128	0.128	0.000	0.000	0.000	0.000
118	A	123	MET	0	-0.055	-0.009	38.779	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	124	GLY	0	0.067	0.030	44.022	0.012	0.012	0.000	0.000	0.000	0.000
120	A	125	GLN	0	-0.025	-0.038	39.761	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.891	-0.947	40.076	-7.590	-7.590	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.032	0.016	39.110	-0.243	-0.243	0.000	0.000	0.000	0.000
123	A	128	ARG	1	0.830	0.915	38.007	7.370	7.370	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.842	0.920	35.620	8.119	8.119	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.022	0.027	34.293	-0.370	-0.370	0.000	0.000	0.000	0.000
126	A	131	TRP	0	0.037	0.013	32.815	-0.421	-0.421	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.014	-0.002	31.881	-0.351	-0.351	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.006	-0.018	29.991	-0.497	-0.497	0.000	0.000	0.000	0.000
129	A	134	GLY	0	-0.012	-0.004	28.863	-0.414	-0.414	0.000	0.000	0.000	0.000
130	A	135	GLN	0	0.015	0.004	28.195	-0.599	-0.599	0.000	0.000	0.000	0.000
131	A	136	SER	0	0.008	-0.011	25.593	-0.562	-0.562	0.000	0.000	0.000	0.000
132	A	137	TYR	0	-0.038	-0.034	24.192	-0.497	-0.497	0.000	0.000	0.000	0.000
133	A	138	ILE	0	-0.020	0.011	22.411	-0.571	-0.571	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.007	0.014	19.127	-0.790	-0.790	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.003	-0.003	19.287	-0.919	-0.919	0.000	0.000	0.000	0.000
136	A	141	GLY	0	0.009	0.005	19.153	-0.726	-0.726	0.000	0.000	0.000	0.000
137	A	142	TYR	0	0.001	-0.003	16.525	-0.724	-0.724	0.000	0.000	0.000	0.000
138	A	143	LEU	0	0.015	0.011	14.849	-1.524	-1.524	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.026	-0.026	14.499	-1.293	-1.293	0.000	0.000	0.000	0.000
140	A	145	LEU	0	-0.025	0.000	13.390	-0.818	-0.818	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.017	0.001	10.280	-2.246	-2.246	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.016	-0.006	9.674	-2.917	-2.917	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.838	-0.901	9.580	-27.592	-27.592	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.027	-0.012	7.839	-2.813	-2.813	0.000	0.000	0.000	0.000
145	A	150	TYR	0	-0.052	-0.070	5.152	-9.606	-9.606	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.045	-0.007	5.994	-1.502	-1.502	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.064	-0.031	7.323	2.590	2.590	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.024	0.013	10.650	0.651	0.651	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.041	0.003	13.953	0.771	0.771	0.000	0.000	0.000	0.000
150	A	155	VAL	0	-0.023	-0.014	16.845	0.249	0.249	0.000	0.000	0.000	0.000
151	A	156	PRO	0	0.011	0.017	20.137	0.174	0.174	0.000	0.000	0.000	0.000
152	A	157	MET	0	-0.065	-0.026	22.612	0.474	0.474	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.077	0.021	26.356	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	159	GLY	0	-0.028	0.009	29.675	0.353	0.353	0.000	0.000	0.000	0.000
155	A	160	PHE	0	-0.033	-0.036	29.224	-0.100	-0.100	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.746	-0.842	32.764	-8.168	-8.168	0.000	0.000	0.000	0.000
157	A	162	PRO	0	0.011	-0.025	34.407	-0.121	-0.121	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.957	-0.971	35.431	-7.624	-7.624	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.887	0.924	36.377	8.252	8.252	0.000	0.000	0.000	0.000
160	A	165	VAL	0	0.006	0.001	30.708	-0.099	-0.099	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.883	0.952	33.629	8.185	8.185	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.007	-0.002	35.666	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	168	ILE	0	-0.037	-0.021	32.559	0.019	0.019	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.030	-0.018	29.240	-0.184	-0.184	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.015	0.032	33.141	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.037	-0.011	30.893	0.016	0.016	0.000	0.000	0.000	0.000
167	A	172	PRO	0	0.022	0.002	34.623	0.273	0.273	0.000	0.000	0.000	0.000
168	A	173	SER	0	0.011	0.002	37.080	-0.169	-0.169	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.846	0.890	35.940	8.528	8.528	0.000	0.000	0.000	0.000
170	A	175	ALA	0	0.014	0.021	33.393	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.006	0.012	32.695	0.225	0.225	0.000	0.000	0.000	0.000
172	A	177	ILE	0	0.031	-0.010	29.297	-0.206	-0.206	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.007	0.016	27.095	0.023	0.023	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.020	0.011	24.533	-0.113	-0.113	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.026	0.041	25.349	-0.136	-0.136	0.000	0.000	0.000	0.000
176	A	181	VAL	0	-0.011	-0.029	18.893	-0.150	-0.150	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.010	0.034	20.836	-0.184	-0.184	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.004	-0.021	14.411	-0.526	-0.526	0.000	0.000	0.000	0.000
179	A	184	GLY	0	0.064	0.015	14.886	0.658	0.658	0.000	0.000	0.000	0.000
180	A	185	TYR	0	0.037	0.020	8.726	-0.080	-0.080	0.000	0.000	0.000	0.000
181	A	186	PRO	0	0.000	0.006	11.676	1.706	1.706	0.000	0.000	0.000	0.000
182	A	187	ALA	0	-0.016	-0.017	14.799	-0.400	-0.400	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.863	-0.933	17.331	-13.139	-13.139	0.000	0.000	0.000	0.000
184	A	189	GLU	-1	-0.890	-0.950	16.785	-16.507	-16.507	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.022	0.014	17.636	-0.474	-0.474	0.000	0.000	0.000	0.000
186	A	191	TYR	0	-0.010	-0.011	19.933	0.024	0.024	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.005	0.015	22.130	-0.433	-0.433	0.000	0.000	0.000	0.000
188	A	193	SER	0	0.002	-0.004	22.949	0.474	0.474	0.000	0.000	0.000	0.000
189	A	194	HIS	0	0.054	0.035	24.326	-0.681	-0.681	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.878	0.923	21.892	13.151	13.151	0.000	0.000	0.000	0.000
191	A	196	LEU	0	0.015	0.010	27.635	0.235	0.235	0.000	0.000	0.000	0.000
192	A	197	PRO	0	0.038	0.024	29.124	-0.350	-0.350	0.000	0.000	0.000	0.000
193	A	198	LEU	0	0.049	0.035	26.881	0.080	0.080	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.835	-0.932	30.139	-9.592	-9.592	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.858	0.931	33.238	8.991	8.991	0.000	0.000	0.000	0.000
196	A	201	VAL	0	-0.058	-0.032	30.188	0.159	0.159	0.000	0.000	0.000	0.000
197	A	202	VAL	0	-0.011	-0.004	29.622	0.049	0.049	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.034	-0.007	33.038	0.149	0.149	0.000	0.000	0.000	0.000
199	A	204	TRP	0	0.003	-0.004	29.243	-0.122	-0.122	0.000	0.000	0.000	0.000
200	A	205	ARG	0	0.029	0.020	36.203	-0.260	-0.260	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)