FMO DATABASE

FMODB ID: 3G4RL

Calculation Name: 3CTM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s,s-(2-hydroxyethyl)thiocysteine

Ligand 3-letter code: CME

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CTM

Chain ID: A

ChEMBL ID:

UniProt ID: B2KJ46

Base Structure: X-ray

Registration Date: 2025-10-06

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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3577816.50081
FMO2-HF: Nuclear repulsion	3473557.135897
FMO2-HF: Total energy	-104259.364913
FMO2-MP2: Total energy	-104565.895871

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:GLY)

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

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.
-160.131	-160.242	14.274	-8.554	-5.608	-0.099

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.780 / q_NPA : 0.871

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	0.016	0.008	3.832	3.392	4.158	-0.008	-0.311	-0.447	-0.001
4	A	5	GLU	-1	-0.827	-0.916	1.731	-120.317	-121.183	11.162	-6.285	-4.011	-0.088
5	A	6	SER	0	0.023	0.017	5.317	7.963	7.975	-0.001	-0.001	-0.010	0.000
12	A	13	GLY	0	-0.008	0.010	4.787	0.473	0.506	-0.001	-0.007	-0.025	0.000
13	A	14	PRO	0	-0.096	-0.056	2.126	-6.061	-6.145	3.054	-1.949	-1.021	-0.008
14	A	15	LEU	0	0.009	0.027	3.280	8.581	8.609	0.068	-0.001	-0.094	-0.002
6	A	7	TYR	0	-0.022	-0.026	8.479	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	8	CYS	0	-0.024	-0.003	11.724	1.220	1.220	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.054	0.017	11.493	-0.294	-0.294	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.900	0.941	6.159	32.685	32.685	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.843	-0.906	7.160	-30.370	-30.370	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.048	-0.013	8.499	0.709	0.709	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.021	-0.020	6.572	-1.453	-1.453	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.069	0.028	9.084	-0.697	-0.697	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.853	0.919	10.205	18.836	18.836	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.057	0.036	13.103	0.650	0.650	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.032	0.007	16.411	0.156	0.156	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.010	-0.002	19.188	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.014	0.000	21.791	0.235	0.235	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.035	0.018	25.097	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.925	0.960	28.866	9.944	9.944	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.002	0.007	30.754	0.108	0.108	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.075	0.025	31.975	-0.228	-0.228	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.028	0.009	32.985	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.874	-0.945	32.126	-9.224	-9.224	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.084	-0.035	27.503	-0.233	-0.233	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.034	-0.006	30.092	-0.274	-0.274	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.034	-0.002	32.289	0.220	0.220	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.004	-0.001	30.912	-0.434	-0.434	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.945	0.981	32.733	8.310	8.310	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.042	-0.018	32.262	-0.232	-0.232	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.864	0.950	26.686	11.030	11.030	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.013	0.013	30.495	0.369	0.369	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.007	-0.006	30.860	-0.387	-0.387	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.020	-0.015	32.719	0.351	0.351	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.020	0.019	33.780	-0.219	-0.219	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.017	0.026	35.310	0.290	0.290	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.085	0.030	38.022	0.040	0.040	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.025	-0.029	39.895	0.198	0.198	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.014	-0.008	42.333	0.066	0.066	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.048	-0.028	45.286	0.193	0.193	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.076	0.067	44.834	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.010	-0.012	40.103	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.054	0.027	40.233	-0.137	-0.137	0.000	0.000	0.000	0.000
47	A	48	TRP	0	-0.058	-0.036	41.095	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.020	0.011	42.856	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.021	-0.002	36.360	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.025	0.012	38.661	-0.149	-0.149	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.804	-0.878	40.032	-6.873	-6.873	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.018	0.006	39.494	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.040	-0.054	33.262	-0.179	-0.179	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.038	0.031	37.550	-0.110	-0.110	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.050	-0.024	40.132	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.074	-0.029	35.758	0.009	0.009	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.019	-0.029	36.284	-0.230	-0.230	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.029	-0.015	34.397	-0.157	-0.157	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.795	-0.900	35.128	-8.368	-8.368	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.049	-0.028	35.545	-0.248	-0.248	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.004	0.013	35.903	0.273	0.273	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.006	-0.007	37.783	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	64	TRP	0	-0.026	-0.025	34.615	0.096	0.096	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.024	-0.025	41.225	0.129	0.129	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.016	0.011	43.876	-0.064	-0.064	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.019	0.007	45.986	0.059	0.059	0.000	0.000	0.000	0.000
67	A	68	HIS	0	0.008	-0.007	49.773	0.031	0.031	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.010	-0.010	48.922	-0.132	-0.132	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.052	0.028	45.705	0.072	0.072	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.838	-0.920	47.083	-6.891	-6.891	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.935	-0.971	48.106	-5.960	-5.960	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.902	0.956	46.947	6.517	6.517	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.037	0.018	44.388	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.936	-0.969	45.691	-6.378	-6.378	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.011	0.003	48.115	0.056	0.056	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.021	0.005	41.663	0.006	0.006	0.000	0.000	0.000	0.000
77	A	78	GLN	0	0.009	0.009	43.821	-0.185	-0.185	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.882	0.946	45.360	5.996	5.996	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.084	-0.045	47.709	0.135	0.135	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.073	-0.076	43.023	0.026	0.026	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.043	-0.001	43.444	-0.108	-0.108	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.050	-0.001	39.294	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.007	-0.010	38.580	0.291	0.291	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.060	-0.039	39.626	-0.127	-0.127	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.869	0.941	38.424	8.358	8.358	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.001	0.014	41.141	-0.143	-0.143	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.049	-0.061	38.695	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.900	0.956	41.961	6.689	6.689	0.000	0.000	0.000	0.000
89	A	90	CYS	0	-0.035	-0.015	39.221	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.018	0.022	41.760	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.054	0.008	36.316	-0.118	-0.118	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.031	0.005	37.809	-0.221	-0.221	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.854	-0.929	39.403	-8.064	-8.064	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.006	0.000	34.540	-0.098	-0.098	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.846	0.921	34.956	7.758	7.758	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.021	0.018	36.702	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.004	0.006	33.075	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.952	-0.964	30.539	-10.398	-10.398	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.888	-0.949	33.417	-8.198	-8.198	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.025	-0.025	36.124	0.077	0.077	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.013	-0.009	29.914	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.026	-0.017	31.675	-0.252	-0.252	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.126	-0.071	32.681	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.049	0.035	33.762	-0.222	-0.222	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.821	-0.897	27.030	-11.688	-11.688	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.874	0.943	31.606	9.075	9.075	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.804	-0.865	34.108	-8.212	-8.212	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.054	-0.037	33.707	0.286	0.286	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.016	0.012	31.314	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.027	-0.026	27.105	-0.604	-0.604	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.021	0.000	27.756	0.430	0.430	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.889	-0.929	26.307	-11.935	-11.935	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.033	-0.025	26.571	-0.365	-0.365	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.027	0.000	29.042	0.281	0.281	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.014	0.009	30.434	-0.197	-0.197	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.016	0.011	32.574	0.265	0.265	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.017	0.008	34.266	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.021	-0.002	37.017	0.240	0.240	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.041	0.024	38.197	0.174	0.174	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.017	0.007	39.783	0.143	0.143	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.010	-0.004	41.372	0.092	0.092	0.000	0.000	0.000	0.000
122	A	123	TRP	0	0.062	0.037	43.924	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.098	-0.070	43.139	0.088	0.088	0.000	0.000	0.000	0.000
124	A	125	GLN	0	0.009	0.024	42.391	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.071	0.032	44.536	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.074	-0.028	47.485	0.101	0.101	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.902	-0.941	50.671	-6.099	-6.099	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.072	-0.043	53.774	0.168	0.168	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.793	-0.862	51.549	-6.490	-6.490	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.076	-0.018	53.642	0.137	0.137	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.839	-0.934	52.277	-6.088	-6.088	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.020	0.002	50.619	0.012	0.012	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.056	-0.030	48.485	-0.173	-0.173	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.838	-0.911	47.629	-6.615	-6.615	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.000	-0.032	47.820	-0.146	-0.146	0.000	0.000	0.000	0.000
136	A	137	TRP	0	-0.048	-0.015	41.374	-0.112	-0.112	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.001	-0.019	43.347	-0.312	-0.312	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.802	0.913	42.962	6.255	6.255	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.060	0.045	42.259	-0.168	-0.168	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.028	-0.011	38.204	-0.238	-0.238	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.044	-0.043	38.558	-0.313	-0.313	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.054	-0.013	38.797	-0.196	-0.196	0.000	0.000	0.000	0.000
143	A	144	ASP	0	-0.017	-0.054	37.898	-0.161	-0.161	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.031	0.036	32.504	-0.206	-0.206	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.042	-0.022	33.907	-0.450	-0.450	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.087	0.041	34.087	-0.244	-0.244	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.007	0.020	31.339	-0.188	-0.188	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.023	0.013	26.605	-0.517	-0.517	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.010	-0.004	29.598	-0.338	-0.338	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.010	0.000	30.814	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.054	-0.027	26.824	-0.409	-0.409	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.015	-0.007	25.415	-0.528	-0.528	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.018	-0.028	25.695	-0.436	-0.436	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.018	0.009	26.164	-0.171	-0.171	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.051	0.026	22.903	-0.392	-0.392	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.895	0.953	21.621	12.067	12.067	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.018	0.007	22.182	-0.553	-0.553	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.007	0.000	21.593	-0.375	-0.375	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.855	0.927	14.397	19.576	19.576	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.753	0.868	17.963	11.891	11.891	0.000	0.000	0.000	0.000
161	A	162	ASN	0	0.011	-0.003	20.103	-0.313	-0.313	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.029	0.000	17.479	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.891	0.931	18.283	14.442	14.442	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.078	0.033	20.992	0.281	0.281	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.127	-0.057	22.742	-0.546	-0.546	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.004	0.008	25.279	0.415	0.415	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.022	-0.011	27.176	-0.201	-0.201	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.007	-0.006	28.710	0.136	0.136	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.042	-0.026	31.765	-0.107	-0.107	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.019	-0.014	35.162	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	172	SER	-1	-0.792	-0.905	36.633	-7.971	-7.971	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.032	-0.006	40.271	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	174	SER	-1	-0.785	-0.885	43.448	-6.903	-6.903	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.087	-0.069	44.284	-0.114	-0.114	0.000	0.000	0.000	0.000
175	A	176	LYS	0	-0.067	-0.028	40.990	0.102	0.102	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.031	-0.019	46.920	0.190	0.190	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.026	-0.003	49.359	0.159	0.159	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.079	-0.034	50.851	0.021	0.021	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.049	0.025	52.308	0.145	0.145	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.031	0.017	50.739	-0.118	-0.118	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.044	-0.044	49.268	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.036	0.026	49.324	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	184	GLN	0	0.014	0.006	47.092	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.007	0.022	45.204	-0.147	-0.147	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.006	0.007	43.154	-0.208	-0.208	0.000	0.000	0.000	0.000
186	A	187	TYR	-1	-0.844	-0.929	41.729	-7.182	-7.182	0.000	0.000	0.000	0.000
187	A	188	ASN	0	0.001	-0.008	40.546	-0.326	-0.326	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.062	-0.043	38.809	-0.233	-0.233	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.012	-0.006	37.345	-0.290	-0.290	0.000	0.000	0.000	0.000
190	A	191	LYS	0	0.061	0.048	35.882	-0.352	-0.352	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.021	0.002	34.747	-0.328	-0.328	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.029	-0.018	32.696	-0.377	-0.377	0.000	0.000	0.000	0.000
193	A	194	CYS	-1	-0.809	-0.915	31.219	-10.262	-10.262	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.041	-0.021	30.350	-0.457	-0.457	0.000	0.000	0.000	0.000
195	A	196	HIS	0	-0.042	-0.023	26.058	-0.314	-0.314	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.011	-0.005	26.495	-0.653	-0.653	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.036	0.004	25.768	-0.621	-0.621	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.841	0.916	24.507	10.954	10.954	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.020	-0.008	22.335	-0.757	-0.757	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.008	-0.002	20.904	-0.895	-0.895	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.030	0.006	20.328	-0.735	-0.735	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.034	-0.014	16.278	-0.960	-0.960	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.937	-0.980	15.947	-17.495	-17.495	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.040	-0.004	16.080	-0.735	-0.735	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.009	0.027	14.401	-0.208	-0.208	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.083	-0.052	11.643	-0.220	-0.220	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.031	-0.002	13.437	-0.223	-0.223	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.046	-0.012	16.823	0.953	0.953	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.803	0.915	19.401	12.369	12.369	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.026	0.016	21.776	0.429	0.429	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.049	-0.017	24.295	-0.360	-0.360	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.032	-0.008	27.157	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.056	-0.018	30.811	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.037	-0.011	34.074	0.107	0.107	0.000	0.000	0.000	0.000
215	A	216	PRO	0	-0.030	-0.003	36.636	0.085	0.085	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.072	0.025	40.108	0.035	0.035	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.015	-0.019	43.206	0.027	0.027	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.033	-0.006	43.364	0.055	0.055	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.877	-0.913	46.911	-6.025	-6.025	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.048	-0.043	46.155	-0.102	-0.102	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.802	-0.901	47.662	-6.763	-6.763	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.033	-0.005	45.522	0.088	0.088	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.012	-0.044	48.528	0.068	0.068	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.906	-0.949	50.983	-5.949	-5.949	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.069	-0.031	51.028	0.178	0.178	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.015	0.009	53.485	0.101	0.101	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.002	-0.011	55.614	0.058	0.058	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.989	0.977	57.654	5.050	5.050	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.894	-0.943	58.971	-5.403	-5.403	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.042	-0.004	53.772	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.881	0.920	53.221	5.951	5.951	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.020	-0.010	54.604	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.891	0.939	54.541	5.582	5.582	0.000	0.000	0.000	0.000
234	A	235	TRP	0	0.041	0.030	50.511	-0.073	-0.073	0.000	0.000	0.000	0.000
235	A	236	TRP	0	-0.088	-0.050	51.179	0.020	0.020	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.070	-0.044	52.979	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.013	0.004	50.030	0.020	0.020	0.000	0.000	0.000	0.000
238	A	239	THR	0	0.006	0.011	47.027	-0.196	-0.196	0.000	0.000	0.000	0.000
239	A	240	PRO	0	-0.014	0.002	46.452	0.151	0.151	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.050	-0.022	45.653	0.092	0.092	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.024	-0.006	49.692	0.095	0.095	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.684	0.799	47.713	6.685	6.685	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.727	-0.832	49.371	-6.249	-6.249	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.002	0.006	46.178	0.041	0.041	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.016	-0.006	46.768	0.088	0.088	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.068	0.023	44.122	-0.149	-0.149	0.000	0.000	0.000	0.000
247	A	248	GLN	0	0.008	-0.004	42.953	-0.232	-0.232	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.805	-0.866	43.035	-6.935	-6.935	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.032	0.023	39.459	-0.186	-0.186	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.007	0.008	38.156	-0.294	-0.294	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.003	0.001	37.447	-0.205	-0.205	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.018	0.007	34.618	-0.259	-0.259	0.000	0.000	0.000	0.000
253	A	254	TYR	0	0.056	-0.008	33.192	-0.277	-0.277	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.011	0.020	32.930	-0.303	-0.303	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.017	-0.015	28.592	-0.382	-0.382	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.027	0.016	27.874	-0.368	-0.368	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.006	0.033	27.681	-0.521	-0.521	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.036	-0.007	28.365	-0.314	-0.314	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.032	-0.035	25.868	-0.660	-0.660	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.014	-0.006	26.172	-0.356	-0.356	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.051	0.030	25.802	0.045	0.045	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.060	-0.025	21.344	-0.536	-0.536	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.040	-0.018	17.322	-0.703	-0.703	0.000	0.000	0.000	0.000
264	A	265	THR	0	0.001	0.008	21.436	-0.100	-0.100	0.000	0.000	0.000	0.000
265	A	266	THR	0	0.076	0.038	18.900	0.309	0.309	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.051	0.029	22.384	-0.174	-0.174	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.106	-0.060	23.882	0.497	0.497	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.789	-0.855	26.802	-9.649	-9.649	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.055	-0.023	30.530	0.050	0.050	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.049	0.034	33.076	0.143	0.143	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.075	-0.039	36.483	0.040	0.040	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.732	-0.869	39.468	-7.570	-7.570	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.019	-0.010	42.443	0.172	0.172	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.008	-0.014	42.729	0.162	0.162	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.043	-0.023	43.751	0.159	0.159	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.048	-0.030	39.528	0.063	0.063	0.000	0.000	0.000	0.000
277	A	278	CYS	-1	-1.003	-0.989	41.395	-7.688	-7.688	0.000	0.000	0.000	0.000

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