FMO DATABASE

FMODB ID: 9R482

Calculation Name: 1TVC-A-Other547

Preferred Name:

Target Type:

Ligand Name: dihydroflavine-adenine dinucleotide

Ligand 3-letter code: FDA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TVC

Chain ID: A

ChEMBL ID:

UniProt ID: P22868

Base Structure: SolutionNMR

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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3153925.576017
FMO2-HF: Nuclear repulsion	3056044.600139
FMO2-HF: Total energy	-97880.975878
FMO2-MP2: Total energy	-98163.602692

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:2:CYS)

Summations of interaction energy for fragment #1(A:2:CYS)

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.
-1.914	-0.0069999999999983	0.033	-1.057	-0.884	0.003

Interaction energy analysis for fragmet #1(A:2:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.017

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	4	ILE	0	0.021	0.011	3.620	-0.225	1.682	0.033	-1.057	-0.884	0.003
4	A	5	SER	0	0.010	-0.002	5.653	1.152	1.152	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.014	-0.014	7.250	0.663	0.663	0.000	0.000	0.000	0.000
6	A	7	GLY	0	-0.007	0.015	10.487	-0.186	-0.186	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.831	-0.884	10.276	-0.332	-0.332	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.033	-0.027	13.075	0.242	0.242	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.007	0.008	16.386	-0.095	-0.095	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.037	-0.049	12.923	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.025	0.020	15.607	0.173	0.173	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.867	-0.929	10.734	1.029	1.029	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.023	-0.019	15.083	0.096	0.096	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.873	-0.948	16.723	-0.195	-0.195	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.044	-0.003	18.356	0.024	0.024	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.024	0.001	20.508	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.028	-0.006	23.445	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.043	-0.014	24.767	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.000	0.005	27.174	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	21	TRP	0	0.024	-0.011	29.500	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.001	0.007	33.445	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.020	-0.013	36.388	0.016	0.016	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.092	-0.042	36.806	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.035	0.010	35.784	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.046	-0.036	33.819	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.019	0.006	29.111	0.009	0.009	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.020	0.004	30.538	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.057	-0.025	21.809	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.008	0.006	26.227	0.016	0.016	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.010	-0.003	20.573	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.039	-0.026	21.210	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.863	0.942	13.681	-0.916	-0.916	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.849	0.938	12.431	-1.305	-1.305	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.011	-0.029	17.533	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.800	-0.911	19.253	0.397	0.397	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.848	-0.969	21.291	0.011	0.011	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.073	-0.025	20.589	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.070	0.050	22.699	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.081	-0.036	21.161	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.801	0.934	23.513	-0.157	-0.157	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.004	0.021	24.902	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.046	-0.003	28.282	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.901	0.940	30.322	-0.197	-0.197	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.027	0.016	33.523	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.796	-0.884	29.790	0.185	0.185	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.020	-0.014	33.409	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.038	0.013	32.797	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.013	-0.008	25.850	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.053	-0.026	27.249	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	51	MET	0	0.006	0.019	21.742	0.024	0.024	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.828	-0.914	20.791	-0.442	-0.442	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.012	-0.003	19.232	0.024	0.024	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.018	0.013	16.878	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.013	0.023	18.367	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.008	0.001	15.359	0.073	0.073	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.017	-0.016	14.010	-0.200	-0.200	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.070	-0.045	14.093	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.849	-0.928	15.448	-1.247	-1.247	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.095	-0.053	18.164	0.070	0.070	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.022	-0.005	21.592	0.031	0.031	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.895	0.936	23.199	0.406	0.406	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.004	-0.002	24.020	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.051	-0.025	25.193	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.045	0.014	26.171	0.014	0.014	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.026	0.009	24.990	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.008	0.005	27.952	0.025	0.025	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.006	-0.025	26.649	0.031	0.031	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.033	0.033	30.391	0.013	0.013	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.022	-0.013	32.938	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.026	-0.029	31.291	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.005	0.000	30.825	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.877	-0.954	27.921	0.314	0.314	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.034	-0.041	25.235	0.040	0.040	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.952	0.973	25.575	-0.092	-0.092	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.013	0.036	22.137	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.872	-0.944	25.890	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.006	-0.005	23.824	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.019	0.005	28.908	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.004	0.012	27.010	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.895	0.931	30.927	0.198	0.198	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.071	-0.031	29.600	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.069	0.039	32.384	0.019	0.019	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.046	-0.004	32.895	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.918	-0.956	32.648	-0.412	-0.412	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.010	0.034	32.134	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.859	0.903	27.394	0.565	0.565	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.067	0.014	23.958	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.017	-0.031	26.534	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.799	-0.906	27.851	-0.472	-0.472	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.062	-0.048	18.549	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.035	0.009	22.936	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.958	0.977	23.595	0.377	0.377	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.086	-0.046	23.272	0.033	0.033	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.867	-0.925	17.564	-1.405	-1.405	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.017	0.017	18.592	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.878	0.941	20.428	0.639	0.639	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.019	0.004	20.556	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.000	-0.001	18.712	0.064	0.064	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.070	-0.031	14.642	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.008	0.007	11.082	0.140	0.140	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.011	0.016	13.855	-0.233	-0.233	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.015	-0.020	12.113	0.165	0.165	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.033	-0.007	14.969	-0.135	-0.135	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.925	0.932	13.831	0.747	0.747	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.037	0.024	18.339	-0.067	-0.067	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.010	0.012	20.828	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.049	-0.013	23.766	0.009	0.009	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.055	0.027	27.157	0.012	0.012	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.042	-0.007	30.314	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.054	-0.053	32.722	0.021	0.021	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.070	0.053	35.964	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.019	-0.003	38.835	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.862	0.933	36.329	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.844	-0.907	42.217	0.038	0.038	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.933	0.961	45.156	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.017	0.018	47.339	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.093	-0.062	48.980	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.008	0.011	51.224	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.004	0.003	51.586	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.824	0.918	47.205	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.032	-0.059	48.404	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.035	-0.031	38.829	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.002	0.013	44.090	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.016	-0.012	39.961	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.006	0.002	40.350	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.019	-0.030	38.591	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.013	-0.018	36.429	0.014	0.014	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.021	-0.017	34.022	0.009	0.009	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.022	0.015	34.440	0.008	0.008	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.063	0.036	33.235	0.015	0.015	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.011	-0.008	31.814	0.023	0.023	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.046	0.032	34.325	0.016	0.016	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.010	-0.004	37.886	0.013	0.013	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.005	-0.006	35.303	0.018	0.018	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.048	-0.005	36.938	0.013	0.013	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.037	0.000	38.541	0.006	0.006	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.945	0.982	40.583	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.061	-0.043	35.669	0.017	0.017	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.030	0.026	40.924	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.019	-0.002	43.826	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.898	-0.945	43.185	0.050	0.050	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.091	-0.023	38.064	0.009	0.009	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.029	-0.031	44.712	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.011	0.016	47.082	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.030	-0.024	48.852	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.007	0.002	51.534	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.799	-0.894	51.874	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.026	0.012	46.981	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.802	0.893	48.930	0.011	0.011	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.017	0.005	43.791	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.001	-0.012	46.502	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.031	0.006	42.444	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.023	0.000	44.237	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.003	0.021	41.838	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	156	ASN	0	0.025	0.028	42.132	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.021	-0.019	45.126	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.879	-0.932	46.043	-0.093	-0.093	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.009	-0.008	45.651	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.890	-0.920	41.467	-0.200	-0.200	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.067	-0.041	40.381	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.099	0.037	38.414	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.024	-0.027	39.286	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.014	0.015	43.611	0.010	0.010	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.907	-0.972	47.296	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.921	-0.923	41.903	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.005	0.008	43.976	0.008	0.008	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.973	0.991	46.790	0.053	0.053	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.088	-0.058	47.752	0.006	0.006	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.016	-0.002	44.767	0.007	0.007	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.795	-0.951	48.942	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.858	0.935	52.071	0.018	0.018	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.072	0.000	50.745	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.010	-0.033	52.440	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.856	0.924	47.211	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.016	-0.024	52.564	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.009	0.032	48.651	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.019	-0.010	51.644	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.016	0.023	48.889	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.911	0.965	49.960	0.064	0.064	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.033	-0.019	49.635	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.029	0.010	48.053	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.049	-0.019	47.383	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	TRP	0	-0.003	-0.009	49.444	0.007	0.007	0.000	0.000	0.000	0.000
184	A	185	HIS	0	-0.059	-0.020	51.822	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.038	0.057	47.042	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.027	-0.052	45.434	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.031	-0.031	42.016	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.923	-0.939	41.026	-0.238	-0.238	0.000	0.000	0.000	0.000
189	A	190	TRP	0	-0.078	-0.068	43.220	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.855	-0.930	41.555	-0.193	-0.193	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.033	0.017	44.918	0.005	0.005	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.795	-0.943	45.860	-0.082	-0.082	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.011	0.015	48.175	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.006	-0.012	51.810	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.020	-0.017	52.467	0.007	0.007	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.038	0.003	51.342	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.042	-0.003	48.760	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.830	-0.896	51.827	-0.082	-0.082	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.018	0.018	54.375	0.004	0.004	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.078	0.040	50.396	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.756	0.846	53.853	0.093	0.093	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.937	-0.959	55.802	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.875	-0.945	55.059	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.069	-0.053	53.030	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-1.000	-0.996	56.715	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.078	-0.009	59.704	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.059	-0.056	59.044	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.855	-0.885	56.223	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.030	-0.007	51.954	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.025	-0.039	52.373	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.006	0.031	51.303	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.852	-0.972	47.521	0.006	0.006	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.046	0.009	46.747	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	TYR	0	0.084	0.019	42.384	0.003	0.003	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.001	0.002	42.154	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	CYS	0	-0.029	-0.022	36.599	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.058	0.033	37.800	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.013	0.040	37.663	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.031	-0.035	37.054	0.011	0.011	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.059	0.038	39.385	0.009	0.009	0.000	0.000	0.000	0.000
221	A	222	MET	0	0.045	0.050	39.279	0.012	0.012	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.065	-0.051	38.903	0.011	0.011	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.963	-0.974	42.484	-0.149	-0.149	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.052	0.024	44.883	0.009	0.009	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.027	0.002	46.315	0.008	0.008	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.042	-0.015	45.927	0.011	0.011	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.921	-0.962	48.018	-0.107	-0.107	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.044	-0.016	50.721	0.006	0.006	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.011	0.008	49.966	0.005	0.005	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.900	0.940	50.166	0.077	0.077	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.057	-0.030	53.534	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.865	0.946	56.035	0.067	0.067	0.000	0.000	0.000	0.000
233	A	234	GLY	0	-0.009	-0.002	56.284	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.059	-0.007	52.938	0.004	0.004	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.005	0.005	53.820	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.081	0.060	51.324	0.004	0.004	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.916	-0.968	49.970	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.119	-0.080	46.064	0.010	0.010	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.021	0.031	46.228	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.080	-0.028	40.938	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	PHE	0	0.013	-0.003	40.876	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.844	-0.938	34.421	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.912	0.951	34.357	0.136	0.136	0.000	0.000	0.000	0.000
244	A	245	PHE	0	-0.045	-0.024	32.617	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.051	-0.007	32.765	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.015	-0.014	33.930	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.072	0.039	36.765	0.009	0.009	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.003	-0.006	40.095	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.010	0.011	41.770	0.011	0.011	0.000	0.000	0.000	0.000
250	A	251	ALA	-1	-0.819	-0.895	43.407	-0.133	-0.133	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:CYS)