FMO DATABASE

FMODB ID: KKNR3

Calculation Name: 2BDV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BDV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2025-10-03

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2647177.679602
FMO2-HF: Nuclear repulsion	2562968.655111
FMO2-HF: Total energy	-84209.024492
FMO2-MP2: Total energy	-84458.311617

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.
-79.771	-65.747	29.905	-20.201	-23.726	-0.109

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 : -0.109 / q_NPA : -0.051

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	ARG	1	0.768	0.863	3.551	-12.716	-7.017	0.201	-3.160	-2.741	0.021
4	A	5	ILE	0	0.035	0.025	3.329	5.802	6.816	0.585	-0.417	-1.182	0.001
5	A	6	ALA	0	-0.009	0.002	5.684	-3.601	-3.618	-0.001	-0.008	0.026	0.000
59	A	60	TRP	0	-0.043	-0.005	3.680	-1.084	-0.062	0.241	-0.485	-0.779	0.006
71	A	72	ILE	0	0.081	0.037	4.585	0.600	0.761	-0.001	-0.027	-0.133	0.000
72	A	73	ASN	0	-0.052	-0.034	2.276	-12.683	-10.115	1.580	-1.739	-2.408	-0.020
73	A	74	ALA	0	0.022	0.017	5.321	0.735	0.825	-0.001	-0.006	-0.082	0.000
101	A	102	TRP	0	-0.042	-0.036	2.967	3.389	3.891	2.935	-1.174	-2.262	0.007
102	A	103	TYR	0	-0.048	-0.040	4.720	-6.577	-6.329	0.001	-0.131	-0.118	0.001
103	A	104	GLU	-1	-0.760	-0.845	4.023	-5.541	-5.188	0.001	-0.074	-0.280	0.000
128	A	129	PHE	0	-0.008	-0.005	4.614	0.596	0.962	0.027	-0.092	-0.301	0.000
148	A	149	ILE	0	0.021	0.015	3.257	-1.981	-0.810	0.175	-0.404	-0.941	0.004
150	A	151	THR	0	-0.015	-0.019	2.539	-0.308	0.468	0.708	-0.410	-1.074	-0.001
162	A	163	ASP	-1	-0.801	-0.887	1.797	-55.133	-57.723	11.158	-5.086	-3.481	-0.067
163	A	164	ARG	1	0.815	0.914	2.602	27.029	28.444	0.293	-0.620	-1.088	-0.002
164	A	165	ARG	1	0.875	0.926	1.807	-24.597	-25.161	9.631	-5.302	-3.766	-0.064
165	A	166	PRO	0	-0.007	0.003	2.233	-6.856	-5.527	2.355	-0.941	-2.743	0.005
166	A	167	VAL	0	0.001	-0.009	3.767	-0.378	-0.217	0.011	-0.045	-0.127	0.000
212	A	213	LYS	1	0.852	0.934	3.305	17.607	17.927	0.006	-0.080	-0.246	0.000
6	A	7	GLN	0	-0.040	-0.028	9.227	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.828	0.904	11.844	-4.691	-4.691	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.003	-0.013	14.727	-0.518	-0.518	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.009	0.019	16.765	0.127	0.127	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.073	-0.036	17.605	0.227	0.227	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.784	-0.912	18.683	1.984	1.984	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.863	-0.932	18.191	2.171	2.171	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.075	-0.071	13.127	0.184	0.184	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.027	0.007	16.739	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.800	-0.865	19.717	1.252	1.252	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.011	-0.004	16.499	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.009	-0.011	16.406	-0.114	-0.114	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.019	-0.022	18.674	-0.144	-0.144	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.028	0.020	22.116	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.074	-0.041	24.508	-0.100	-0.100	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.013	0.036	23.867	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.848	0.878	25.068	-1.235	-1.235	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.049	-0.024	27.120	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.013	0.031	21.404	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.037	-0.021	21.762	-0.089	-0.089	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.829	-0.924	21.492	1.973	1.973	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.809	-0.896	18.602	2.416	2.416	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.043	0.014	20.763	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.033	-0.005	18.637	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.037	0.034	20.107	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.020	0.022	16.525	0.220	0.220	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.830	0.890	13.127	-2.703	-2.703	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.068	0.032	12.108	0.671	0.671	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.057	0.040	10.225	1.201	1.201	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.003	0.019	8.411	-1.110	-1.110	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.031	0.016	7.578	2.587	2.587	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.003	-0.003	6.981	-0.131	-0.131	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.008	0.001	9.578	-0.450	-0.450	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.034	-0.020	10.996	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.911	0.940	13.089	-1.556	-1.556	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.001	0.009	9.122	-0.191	-0.191	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.013	-0.005	11.856	-0.583	-0.583	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.044	-0.032	11.559	0.786	0.786	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.002	0.012	13.584	-0.472	-0.472	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.018	-0.022	15.595	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.952	0.978	18.017	-1.037	-1.037	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.059	-0.026	17.065	-0.154	-0.154	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.055	-0.039	21.381	-0.120	-0.120	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.909	-0.957	24.878	0.646	0.646	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.035	-0.020	25.146	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.022	0.032	25.664	0.036	0.036	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.915	-0.961	22.525	1.131	1.131	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.013	0.000	20.999	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.024	0.002	16.393	0.264	0.264	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.004	-0.008	17.354	-0.224	-0.224	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.793	0.874	14.253	-2.796	-2.796	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.004	0.014	14.470	-0.415	-0.415	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.025	-0.012	13.673	0.486	0.486	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.000	-0.014	9.776	-0.363	-0.363	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.032	-0.010	10.572	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.895	0.934	12.903	-0.312	-0.312	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.049	-0.016	15.037	0.178	0.178	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.041	0.001	17.999	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.020	0.024	21.349	0.023	0.023	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.058	-0.043	18.475	-0.150	-0.150	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.020	0.026	18.672	0.082	0.082	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.018	-0.011	13.419	-0.180	-0.180	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.021	0.003	11.155	0.300	0.300	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.040	-0.016	9.324	-0.721	-0.721	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.872	0.929	7.985	6.260	6.260	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.086	0.036	8.844	1.067	1.067	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.820	-0.901	11.055	-1.851	-1.851	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.028	-0.020	12.604	0.178	0.178	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.012	0.013	10.538	0.397	0.397	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.808	-0.881	14.959	-0.633	-0.633	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.832	0.891	17.256	1.805	1.805	0.000	0.000	0.000	0.000
81	A	82	HIS	0	0.020	0.024	18.530	0.025	0.025	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.030	0.021	17.473	0.092	0.092	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.025	-0.010	16.711	0.115	0.115	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.038	0.009	13.919	-0.280	-0.280	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.090	0.008	10.461	0.360	0.360	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.958	0.989	15.280	1.114	1.114	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.038	-0.019	18.525	0.122	0.122	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.077	-0.023	14.583	0.177	0.177	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.016	0.015	15.192	0.179	0.179	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.009	0.003	17.180	0.095	0.095	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.038	0.010	20.549	0.082	0.082	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.032	0.009	17.051	0.061	0.061	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.796	0.895	14.695	-0.499	-0.499	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.013	-0.003	10.903	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.024	0.024	11.712	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.021	-0.016	7.714	-0.222	-0.222	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.008	0.026	8.880	1.256	1.256	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.012	0.007	7.183	1.032	1.032	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.719	-0.814	9.072	4.036	4.036	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.006	-0.005	7.839	-1.492	-1.492	0.000	0.000	0.000	0.000
104	A	105	TRP	0	-0.014	-0.014	5.676	0.655	0.655	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.912	0.970	9.108	0.894	0.894	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.013	-0.014	11.618	0.350	0.350	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.027	-0.012	13.910	0.102	0.102	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.817	-0.905	17.558	-1.094	-1.094	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.040	-0.025	17.510	-0.278	-0.278	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.032	0.022	19.412	0.136	0.136	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.026	-0.024	18.514	-0.204	-0.204	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.923	0.949	17.138	1.141	1.141	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.018	0.045	15.302	0.132	0.132	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.028	0.010	16.458	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.892	0.933	9.755	3.715	3.715	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.030	-0.007	14.064	0.183	0.183	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.009	0.016	10.343	-0.338	-0.338	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.023	-0.001	9.598	0.051	0.051	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.022	-0.015	8.721	0.141	0.141	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.020	-0.016	6.391	-1.501	-1.501	0.000	0.000	0.000	0.000
121	A	122	HIS	1	0.892	0.938	8.555	-1.127	-1.127	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.094	0.045	10.959	-0.676	-0.676	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.935	-0.954	13.336	1.950	1.950	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.012	-0.004	15.293	-0.237	-0.237	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.037	-0.013	12.820	0.502	0.502	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.022	0.001	7.982	-0.360	-0.360	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.043	0.011	10.865	0.468	0.468	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.064	0.040	8.548	-0.590	-0.590	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.003	0.000	7.876	0.708	0.708	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.051	-0.018	9.547	-0.562	-0.562	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.043	0.010	11.448	-0.070	-0.070	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.017	0.018	14.034	-0.191	-0.191	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.025	-0.009	16.694	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.854	0.910	17.922	-0.528	-0.528	0.000	0.000	0.000	0.000
136	A	137	ARG	1	1.034	1.018	21.979	-0.508	-0.508	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.028	-0.015	25.030	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.029	0.003	22.085	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.887	-0.931	23.308	0.577	0.577	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.018	-0.013	18.699	0.019	0.019	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.769	-0.880	19.075	0.518	0.518	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.771	-0.903	15.526	0.309	0.309	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.055	-0.007	15.955	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	145	HIS	1	0.802	0.880	17.843	-0.462	-0.462	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.048	0.034	13.747	0.235	0.235	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.019	-0.023	7.667	-0.435	-0.435	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.012	-0.004	7.433	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.001	-0.005	5.251	-4.260	-4.260	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.017	0.001	5.678	0.518	0.518	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.775	-0.896	6.592	-11.408	-11.408	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.027	0.000	7.701	0.179	0.179	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.011	-0.002	9.491	0.635	0.635	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.032	0.031	7.482	0.516	0.516	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.007	-0.004	5.366	-1.757	-1.757	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.027	-0.011	6.270	1.441	1.441	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.048	-0.024	8.523	0.545	0.545	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.902	-0.965	7.060	-6.625	-6.625	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.024	0.010	7.565	-1.971	-1.971	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.053	-0.023	8.251	0.575	0.575	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.005	0.010	7.572	0.995	0.995	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.002	0.000	9.399	-0.983	-0.983	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.043	0.022	12.997	0.321	0.321	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.047	0.017	16.386	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.920	-0.957	18.193	1.209	1.209	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.022	0.002	17.040	-0.094	-0.094	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.004	0.003	15.377	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.871	0.926	16.659	-1.477	-1.477	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.798	-0.861	20.165	0.489	0.489	0.000	0.000	0.000	0.000
176	A	177	TRP	0	-0.042	-0.030	12.528	-0.382	-0.382	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.027	-0.010	17.080	-0.076	-0.076	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.826	-0.897	18.377	0.689	0.689	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.022	-0.008	21.833	-0.080	-0.080	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.015	-0.003	23.168	-0.102	-0.102	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.042	-0.018	21.294	-0.109	-0.109	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.015	0.011	22.898	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.018	-0.010	20.080	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.022	-0.011	20.459	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.842	0.874	21.440	-0.392	-0.392	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.029	0.015	17.527	0.040	0.040	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.839	0.912	16.765	0.707	0.707	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.921	-0.943	17.176	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.002	0.000	15.541	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.037	-0.008	11.394	0.099	0.099	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.802	0.872	12.368	0.584	0.584	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.035	-0.004	14.500	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.001	-0.004	11.586	0.301	0.301	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.016	-0.012	11.558	-0.302	-0.302	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.008	0.013	11.684	-0.178	-0.178	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.826	-0.927	12.061	-0.785	-0.785	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.010	-0.016	13.062	0.189	0.189	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.034	0.005	14.027	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.036	-0.025	9.803	0.663	0.663	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.016	0.012	13.440	-0.446	-0.446	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.009	-0.013	11.507	0.684	0.684	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.029	-0.009	13.209	-0.320	-0.320	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.006	0.011	13.286	0.291	0.291	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.024	-0.025	12.292	0.073	0.073	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.948	0.953	14.967	-0.968	-0.968	0.000	0.000	0.000	0.000
206	A	207	GLN	0	0.008	0.024	16.323	0.158	0.158	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.844	-0.927	16.259	0.767	0.767	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.001	0.000	11.393	0.237	0.237	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.069	0.046	12.131	0.205	0.205	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.013	0.002	13.058	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.001	-0.025	10.255	-0.545	-0.545	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.009	-0.010	7.491	1.161	1.161	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.033	-0.002	9.841	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.011	0.006	11.929	0.345	0.345	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.067	-0.035	13.727	-0.236	-0.236	0.000	0.000	0.000	0.000
217	A	218	ASP	-2	-1.861	-1.913	16.422	0.948	0.948	0.000	0.000	0.000	0.000

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