FMO DATABASE

FMODB ID: 1VV8Z

Calculation Name: 2A2J-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: 2A2J

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIJ1

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2162676.535067
FMO2-HF: Nuclear repulsion	2083292.04247
FMO2-HF: Total energy	-79384.492597
FMO2-MP2: Total energy	-79617.580945

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:24:PRO)

Summations of interaction energy for fragment #1(A:24: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.
-6.681	-0.219	8.318	-5.029	-9.752	-0.041

Interaction energy analysis for fragmet #1(A:24:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.894

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	26	LYS	1	0.866	0.948	2.945	45.407	47.472	0.001	-0.891	-1.175	-0.002
4	A	27	ASP	-1	-0.716	-0.830	4.918	-40.159	-39.899	-0.001	-0.022	-0.237	0.000
7	A	30	GLY	0	0.047	0.022	3.723	-10.795	-10.461	0.003	-0.128	-0.209	-0.001
181	A	204	ARG	1	0.768	0.868	2.328	38.701	42.820	3.355	-2.972	-4.502	-0.026
182	A	205	GLU	-1	-0.885	-0.952	2.044	-44.856	-45.361	4.952	-1.182	-3.266	-0.012
183	A	206	ASN	0	0.007	-0.003	3.324	5.395	5.549	0.009	0.167	-0.330	0.000
184	A	207	ARG	1	0.876	0.924	5.382	36.843	36.878	-0.001	-0.001	-0.033	0.000
5	A	28	GLY	0	-0.011	0.006	6.035	4.688	4.688	0.000	0.000	0.000	0.000
6	A	29	CYS	0	-0.093	-0.035	5.266	5.422	5.422	0.000	0.000	0.000	0.000
8	A	31	ASP	-1	-0.858	-0.937	5.202	-50.248	-50.248	0.000	0.000	0.000	0.000
9	A	32	LEU	0	-0.036	-0.008	6.565	3.369	3.369	0.000	0.000	0.000	0.000
10	A	33	ASP	-1	-0.818	-0.907	9.343	-21.706	-21.706	0.000	0.000	0.000	0.000
11	A	34	PHE	0	-0.021	-0.027	12.520	0.560	0.560	0.000	0.000	0.000	0.000
12	A	35	ASP	-1	-0.800	-0.890	14.324	-19.901	-19.901	0.000	0.000	0.000	0.000
13	A	36	TRP	0	-0.066	-0.029	8.028	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	37	LEU	0	-0.074	-0.054	15.135	0.305	0.305	0.000	0.000	0.000	0.000
15	A	38	ASP	-1	-0.883	-0.918	18.366	-14.056	-14.056	0.000	0.000	0.000	0.000
16	A	39	ASP	-1	-0.964	-0.970	20.452	-13.322	-13.322	0.000	0.000	0.000	0.000
17	A	40	GLY	0	0.005	-0.005	21.723	0.434	0.434	0.000	0.000	0.000	0.000
18	A	41	TRP	0	0.013	-0.018	19.899	-0.750	-0.750	0.000	0.000	0.000	0.000
19	A	42	LEU	0	-0.027	0.000	20.411	-0.556	-0.556	0.000	0.000	0.000	0.000
20	A	43	THR	0	0.018	0.000	20.175	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	44	LEU	0	0.022	0.029	13.854	-0.419	-0.419	0.000	0.000	0.000	0.000
22	A	45	LEU	0	-0.022	-0.012	16.999	-0.823	-0.823	0.000	0.000	0.000	0.000
23	A	46	ARG	1	0.887	0.931	18.966	11.750	11.750	0.000	0.000	0.000	0.000
24	A	47	ARG	1	0.873	0.932	14.271	19.538	19.538	0.000	0.000	0.000	0.000
25	A	48	TRP	0	0.007	-0.014	10.474	-0.621	-0.621	0.000	0.000	0.000	0.000
26	A	49	LEU	0	0.008	0.021	15.471	-0.437	-0.437	0.000	0.000	0.000	0.000
27	A	50	ASN	0	-0.027	-0.013	18.509	0.694	0.694	0.000	0.000	0.000	0.000
28	A	51	ASP	-1	-0.808	-0.887	13.279	-21.486	-21.486	0.000	0.000	0.000	0.000
29	A	52	ALA	0	0.000	-0.003	15.095	-0.538	-0.538	0.000	0.000	0.000	0.000
30	A	53	GLN	0	0.007	-0.005	15.990	0.102	0.102	0.000	0.000	0.000	0.000
31	A	54	ARG	1	0.913	0.959	16.202	17.173	17.173	0.000	0.000	0.000	0.000
32	A	55	ALA	0	-0.027	-0.004	13.996	0.056	0.056	0.000	0.000	0.000	0.000
33	A	56	GLY	0	0.005	0.010	15.973	-0.269	-0.269	0.000	0.000	0.000	0.000
34	A	57	VAL	0	-0.050	-0.015	14.997	0.206	0.206	0.000	0.000	0.000	0.000
35	A	58	SER	0	-0.003	-0.017	17.815	0.751	0.751	0.000	0.000	0.000	0.000
36	A	59	GLU	-1	-0.919	-0.958	20.569	-12.350	-12.350	0.000	0.000	0.000	0.000
37	A	60	PRO	0	0.022	0.036	19.382	-0.222	-0.222	0.000	0.000	0.000	0.000
38	A	61	ASN	0	-0.001	-0.018	20.002	-0.708	-0.708	0.000	0.000	0.000	0.000
39	A	62	ALA	0	-0.012	-0.016	22.077	0.644	0.644	0.000	0.000	0.000	0.000
40	A	63	MET	0	-0.014	0.003	21.257	-0.762	-0.762	0.000	0.000	0.000	0.000
41	A	64	VAL	0	-0.023	-0.022	21.553	0.739	0.739	0.000	0.000	0.000	0.000
42	A	65	LEU	0	0.003	0.014	23.790	-0.152	-0.152	0.000	0.000	0.000	0.000
43	A	66	ALA	0	0.003	-0.008	26.164	0.324	0.324	0.000	0.000	0.000	0.000
44	A	67	THR	0	0.000	-0.001	27.950	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	68	VAL	0	0.022	0.003	31.634	-0.163	-0.163	0.000	0.000	0.000	0.000
46	A	69	ALA	0	0.010	0.001	34.230	0.200	0.200	0.000	0.000	0.000	0.000
47	A	70	ASP	-1	-0.895	-0.942	37.329	-7.827	-7.827	0.000	0.000	0.000	0.000
48	A	71	GLY	0	-0.011	-0.005	36.913	0.036	0.036	0.000	0.000	0.000	0.000
49	A	72	LYS	1	0.926	0.967	34.134	8.102	8.102	0.000	0.000	0.000	0.000
50	A	73	PRO	0	0.029	0.019	29.241	0.077	0.077	0.000	0.000	0.000	0.000
51	A	74	VAL	0	-0.020	-0.013	31.263	0.080	0.080	0.000	0.000	0.000	0.000
52	A	75	THR	0	0.016	0.009	25.746	-0.149	-0.149	0.000	0.000	0.000	0.000
53	A	76	ARG	1	0.800	0.887	27.833	10.410	10.410	0.000	0.000	0.000	0.000
54	A	77	SER	0	0.027	0.013	24.535	-0.215	-0.215	0.000	0.000	0.000	0.000
55	A	78	VAL	0	-0.047	-0.014	26.262	0.609	0.609	0.000	0.000	0.000	0.000
56	A	79	LEU	0	-0.010	0.000	25.808	-0.399	-0.399	0.000	0.000	0.000	0.000
57	A	80	CYS	0	-0.027	0.000	25.010	0.590	0.590	0.000	0.000	0.000	0.000
58	A	81	LYS	1	0.882	0.932	27.037	10.354	10.354	0.000	0.000	0.000	0.000
59	A	82	ILE	0	0.021	0.024	29.530	0.158	0.158	0.000	0.000	0.000	0.000
60	A	83	LEU	0	0.021	0.012	22.319	-0.178	-0.178	0.000	0.000	0.000	0.000
61	A	84	ASP	-1	-0.772	-0.858	27.061	-10.158	-10.158	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.821	-0.921	27.968	-10.786	-10.786	0.000	0.000	0.000	0.000
63	A	86	SER	0	-0.108	-0.072	29.466	0.080	0.080	0.000	0.000	0.000	0.000
64	A	87	GLY	0	-0.004	-0.001	27.463	0.114	0.114	0.000	0.000	0.000	0.000
65	A	88	VAL	0	-0.007	-0.011	24.291	-0.210	-0.210	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.014	0.015	27.724	0.304	0.304	0.000	0.000	0.000	0.000
67	A	90	PHE	0	0.016	0.002	29.432	-0.229	-0.229	0.000	0.000	0.000	0.000
68	A	91	PHE	0	0.044	0.002	31.351	0.296	0.296	0.000	0.000	0.000	0.000
69	A	92	THR	0	-0.041	-0.029	33.979	-0.230	-0.230	0.000	0.000	0.000	0.000
70	A	93	SER	0	0.003	0.012	36.420	0.246	0.246	0.000	0.000	0.000	0.000
71	A	94	TYR	0	0.007	-0.026	39.016	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	95	THR	0	-0.002	-0.007	41.235	0.047	0.047	0.000	0.000	0.000	0.000
73	A	96	SER	0	-0.034	-0.016	37.965	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	97	ALA	0	0.097	0.035	37.632	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	98	LYS	1	0.923	0.969	32.915	9.324	9.324	0.000	0.000	0.000	0.000
76	A	99	GLY	0	0.002	0.000	35.828	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	100	GLU	-1	-0.920	-0.964	38.472	-7.436	-7.436	0.000	0.000	0.000	0.000
78	A	101	GLN	0	0.050	0.013	34.998	-0.243	-0.243	0.000	0.000	0.000	0.000
79	A	102	LEU	0	-0.014	-0.003	32.959	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	103	ALA	0	-0.070	-0.024	37.021	0.046	0.046	0.000	0.000	0.000	0.000
81	A	104	VAL	0	-0.016	0.003	40.154	0.143	0.143	0.000	0.000	0.000	0.000
82	A	105	THR	0	-0.008	-0.011	35.216	0.066	0.066	0.000	0.000	0.000	0.000
83	A	106	PRO	0	-0.001	0.024	35.815	-0.282	-0.282	0.000	0.000	0.000	0.000
84	A	107	TYR	0	0.005	-0.016	32.151	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	108	ALA	0	-0.031	-0.011	29.381	0.058	0.058	0.000	0.000	0.000	0.000
86	A	109	SER	0	0.002	-0.002	23.855	-0.274	-0.274	0.000	0.000	0.000	0.000
87	A	110	ALA	0	0.002	-0.004	23.929	0.319	0.319	0.000	0.000	0.000	0.000
88	A	111	THR	0	0.016	0.006	17.759	-0.173	-0.173	0.000	0.000	0.000	0.000
89	A	112	PHE	0	0.013	0.001	17.887	0.669	0.669	0.000	0.000	0.000	0.000
90	A	113	PRO	0	0.007	0.005	15.936	-1.294	-1.294	0.000	0.000	0.000	0.000
91	A	114	TRP	0	0.000	-0.003	13.193	-0.467	-0.467	0.000	0.000	0.000	0.000
92	A	115	TYR	0	0.039	-0.010	11.265	-2.302	-2.302	0.000	0.000	0.000	0.000
93	A	116	GLN	0	-0.052	-0.016	10.130	-1.736	-1.736	0.000	0.000	0.000	0.000
94	A	117	LEU	0	0.053	0.016	8.680	-1.695	-1.695	0.000	0.000	0.000	0.000
95	A	118	GLY	0	-0.038	-0.005	6.689	-4.640	-4.640	0.000	0.000	0.000	0.000
96	A	119	ARG	1	0.800	0.886	7.762	27.969	27.969	0.000	0.000	0.000	0.000
97	A	120	GLN	0	-0.050	-0.032	10.283	2.978	2.978	0.000	0.000	0.000	0.000
98	A	121	ALA	0	0.025	0.019	13.598	-0.688	-0.688	0.000	0.000	0.000	0.000
99	A	122	HIS	0	0.035	0.042	15.687	1.318	1.318	0.000	0.000	0.000	0.000
100	A	123	VAL	0	0.007	0.001	19.453	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	124	GLN	0	-0.010	-0.005	22.963	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	125	GLY	0	0.076	0.047	25.956	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	126	PRO	0	0.012	0.015	29.505	0.063	0.063	0.000	0.000	0.000	0.000
104	A	127	VAL	0	-0.058	-0.027	31.802	-0.222	-0.222	0.000	0.000	0.000	0.000
105	A	128	SER	0	0.000	0.011	34.148	0.336	0.336	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.883	0.945	36.080	7.489	7.489	0.000	0.000	0.000	0.000
107	A	130	VAL	0	-0.036	0.000	35.114	0.004	0.004	0.000	0.000	0.000	0.000
108	A	131	SER	0	0.023	-0.004	38.107	0.258	0.258	0.000	0.000	0.000	0.000
109	A	132	THR	0	0.010	-0.022	41.013	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	133	GLU	-1	-0.874	-0.919	41.682	-7.292	-7.292	0.000	0.000	0.000	0.000
111	A	134	GLU	-1	-0.752	-0.842	35.957	-8.881	-8.881	0.000	0.000	0.000	0.000
112	A	135	ILE	0	-0.051	-0.021	38.890	-0.147	-0.147	0.000	0.000	0.000	0.000
113	A	136	PHE	0	0.028	0.012	40.529	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	137	THR	0	0.018	0.015	38.000	0.016	0.016	0.000	0.000	0.000	0.000
115	A	138	TYR	0	0.022	-0.016	32.922	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	139	TRP	0	-0.069	-0.044	37.316	-0.269	-0.269	0.000	0.000	0.000	0.000
117	A	140	SER	0	-0.016	-0.019	39.954	0.069	0.069	0.000	0.000	0.000	0.000
118	A	141	MET	0	-0.024	0.003	33.642	0.013	0.013	0.000	0.000	0.000	0.000
119	A	142	ARG	1	0.804	0.925	35.035	8.448	8.448	0.000	0.000	0.000	0.000
120	A	143	PRO	0	0.076	0.041	35.797	0.230	0.230	0.000	0.000	0.000	0.000
121	A	144	ARG	1	0.926	0.932	38.904	6.773	6.773	0.000	0.000	0.000	0.000
122	A	145	GLY	0	0.008	0.015	40.223	0.105	0.105	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.013	-0.003	36.689	0.007	0.007	0.000	0.000	0.000	0.000
124	A	147	GLN	0	-0.052	-0.012	38.655	0.115	0.115	0.000	0.000	0.000	0.000
125	A	148	LEU	0	0.055	0.023	41.636	0.085	0.085	0.000	0.000	0.000	0.000
126	A	149	GLY	0	0.022	0.008	40.234	0.079	0.079	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.064	-0.036	39.440	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	151	TRP	0	-0.027	-0.023	41.029	0.130	0.130	0.000	0.000	0.000	0.000
129	A	152	ALA	0	-0.024	0.002	43.496	0.139	0.139	0.000	0.000	0.000	0.000
130	A	153	SER	0	-0.045	-0.025	40.839	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	154	GLN	0	0.015	0.020	42.841	0.074	0.074	0.000	0.000	0.000	0.000
132	A	155	GLN	0	0.039	0.014	41.324	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	156	SER	0	-0.016	-0.010	43.642	0.081	0.081	0.000	0.000	0.000	0.000
134	A	157	ARG	1	0.912	0.974	45.170	6.497	6.497	0.000	0.000	0.000	0.000
135	A	158	PRO	0	0.005	0.005	46.333	-0.141	-0.141	0.000	0.000	0.000	0.000
136	A	159	VAL	0	-0.005	-0.009	44.380	0.105	0.105	0.000	0.000	0.000	0.000
137	A	160	GLY	0	0.026	0.028	45.946	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	161	SER	0	-0.012	-0.017	46.232	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	162	ARG	1	0.884	0.911	39.629	7.658	7.658	0.000	0.000	0.000	0.000
140	A	163	ALA	0	0.076	0.031	44.606	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	164	GLN	0	-0.035	-0.015	47.455	0.124	0.124	0.000	0.000	0.000	0.000
142	A	165	LEU	0	0.010	0.002	41.295	0.022	0.022	0.000	0.000	0.000	0.000
143	A	166	ASP	-1	-0.792	-0.868	44.309	-7.278	-7.278	0.000	0.000	0.000	0.000
144	A	167	ASN	0	-0.006	-0.009	46.413	0.075	0.075	0.000	0.000	0.000	0.000
145	A	168	GLN	0	-0.017	-0.005	45.507	0.160	0.160	0.000	0.000	0.000	0.000
146	A	169	LEU	0	0.035	0.013	42.946	0.019	0.019	0.000	0.000	0.000	0.000
147	A	170	ALA	0	0.005	0.013	46.632	0.045	0.045	0.000	0.000	0.000	0.000
148	A	171	GLU	-1	-0.998	-1.002	49.960	-6.059	-6.059	0.000	0.000	0.000	0.000
149	A	172	VAL	0	-0.006	-0.012	46.465	0.095	0.095	0.000	0.000	0.000	0.000
150	A	173	THR	0	-0.031	-0.040	47.431	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	174	ARG	1	0.938	0.977	49.409	5.924	5.924	0.000	0.000	0.000	0.000
152	A	175	ARG	1	0.934	0.972	51.646	6.224	6.224	0.000	0.000	0.000	0.000
153	A	176	PHE	0	-0.030	-0.020	48.637	0.047	0.047	0.000	0.000	0.000	0.000
154	A	177	ALA	0	0.000	0.013	51.199	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	178	ASP	-1	-0.915	-0.946	52.928	-5.712	-5.712	0.000	0.000	0.000	0.000
156	A	179	GLN	0	-0.022	-0.021	51.193	0.031	0.031	0.000	0.000	0.000	0.000
157	A	180	ASP	-1	-0.822	-0.896	49.610	-6.532	-6.532	0.000	0.000	0.000	0.000
158	A	181	GLN	0	-0.064	-0.037	47.305	-0.205	-0.205	0.000	0.000	0.000	0.000
159	A	182	ILE	0	0.002	0.007	45.155	0.093	0.093	0.000	0.000	0.000	0.000
160	A	183	PRO	0	0.014	0.026	46.280	-0.132	-0.132	0.000	0.000	0.000	0.000
161	A	184	VAL	0	0.053	0.018	43.108	-0.104	-0.104	0.000	0.000	0.000	0.000
162	A	185	PRO	0	-0.007	-0.001	43.023	0.159	0.159	0.000	0.000	0.000	0.000
163	A	186	PRO	0	0.013	0.004	45.328	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	187	GLY	0	0.041	0.029	45.137	0.019	0.019	0.000	0.000	0.000	0.000
165	A	188	TRP	0	-0.046	-0.027	36.877	-0.206	-0.206	0.000	0.000	0.000	0.000
166	A	189	GLY	0	0.080	0.026	39.726	0.173	0.173	0.000	0.000	0.000	0.000
167	A	190	GLY	0	0.017	0.009	36.218	-0.208	-0.208	0.000	0.000	0.000	0.000
168	A	191	TYR	0	-0.029	-0.008	33.986	0.377	0.377	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.847	0.902	31.593	9.204	9.204	0.000	0.000	0.000	0.000
170	A	193	ILE	0	-0.011	0.000	27.170	0.291	0.291	0.000	0.000	0.000	0.000
171	A	194	ALA	0	0.053	0.027	29.241	-0.225	-0.225	0.000	0.000	0.000	0.000
172	A	195	PRO	0	-0.024	-0.012	25.875	-0.237	-0.237	0.000	0.000	0.000	0.000
173	A	196	GLU	-1	-0.968	-0.981	26.943	-10.207	-10.207	0.000	0.000	0.000	0.000
174	A	197	ILE	0	-0.023	-0.025	22.463	-0.121	-0.121	0.000	0.000	0.000	0.000
175	A	198	VAL	0	-0.021	-0.003	19.551	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	199	GLU	-1	-0.794	-0.882	15.823	-18.060	-18.060	0.000	0.000	0.000	0.000
177	A	200	PHE	0	0.013	0.014	13.576	0.035	0.035	0.000	0.000	0.000	0.000
178	A	201	TRP	0	0.021	0.006	9.332	-1.647	-1.647	0.000	0.000	0.000	0.000
179	A	202	GLN	0	0.027	-0.016	5.696	0.041	0.041	0.000	0.000	0.000	0.000
180	A	203	GLY	0	0.031	0.022	6.060	-1.343	-1.343	0.000	0.000	0.000	0.000
185	A	208	MET	0	0.021	0.027	6.721	3.810	3.810	0.000	0.000	0.000	0.000
186	A	209	HIS	0	-0.009	0.000	6.552	-6.494	-6.494	0.000	0.000	0.000	0.000
187	A	210	ASN	0	-0.002	0.015	6.271	6.931	6.931	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.788	0.881	8.956	20.088	20.088	0.000	0.000	0.000	0.000
189	A	212	ILE	0	0.043	0.027	12.483	0.881	0.881	0.000	0.000	0.000	0.000
190	A	213	ARG	1	0.868	0.931	15.282	15.376	15.376	0.000	0.000	0.000	0.000
191	A	214	VAL	0	0.013	0.000	18.761	0.211	0.211	0.000	0.000	0.000	0.000
192	A	215	ALA	0	0.049	0.018	21.715	0.192	0.192	0.000	0.000	0.000	0.000
193	A	216	ASN	0	-0.032	-0.024	25.303	-0.153	-0.153	0.000	0.000	0.000	0.000
194	A	217	GLY	0	0.010	0.014	26.193	0.262	0.262	0.000	0.000	0.000	0.000
195	A	218	ARG	1	0.869	0.937	23.667	12.311	12.311	0.000	0.000	0.000	0.000
196	A	219	LEU	0	0.034	0.016	18.922	-0.284	-0.284	0.000	0.000	0.000	0.000
197	A	220	GLU	-1	-0.888	-0.938	19.761	-13.326	-13.326	0.000	0.000	0.000	0.000
198	A	221	ARG	1	0.805	0.880	10.371	24.125	24.125	0.000	0.000	0.000	0.000
199	A	222	LEU	0	-0.057	-0.014	15.417	0.827	0.827	0.000	0.000	0.000	0.000
200	A	223	GLN	0	0.049	0.026	14.447	-2.232	-2.232	0.000	0.000	0.000	0.000
201	A	224	PRO	0	-0.002	-0.008	10.498	0.135	0.135	0.000	0.000	0.000	0.000
202	A	225	GLY	0	-0.056	-0.038	12.436	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	226	SER	-1	-0.925	-0.947	15.523	-15.414	-15.414	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:PRO)