FMO DATABASE

FMODB ID: RMML8

Calculation Name: 4ASC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine | 1,2-ethanediol

Ligand 3-letter code: CSO | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ASC

Chain ID: A

ChEMBL ID:

UniProt ID: Q2TBA0

Base Structure: X-ray

Registration Date: 2025-10-04

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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4559527.749184
FMO2-HF: Nuclear repulsion	4437388.892491
FMO2-HF: Total energy	-122138.856693
FMO2-MP2: Total energy	-122489.162537

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:314:MET)

Summations of interaction energy for fragment #1(A:314:MET)

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.
-143.157	-140.031	5.833	-0.965	-7.995	-0.032

Interaction energy analysis for fragmet #1(A:314:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.917

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	316	LEU	0	0.007	-0.003	2.913	-2.106	-1.249	2.291	0.454	-3.602	-0.018
4	A	317	GLN	0	-0.008	-0.008	4.760	-1.614	-1.535	0.001	-0.002	-0.078	0.000
301	A	614	ASN	0	-0.004	-0.014	2.548	-6.070	-4.782	3.319	-1.224	-3.383	-0.012
302	A	615	VAL	0	0.095	0.042	4.779	0.641	0.693	0.001	0.030	-0.084	0.000
303	A	616	LEU	0	-0.057	-0.028	2.860	-0.289	0.561	0.221	-0.223	-0.848	-0.002
5	A	318	ASP	-1	-0.875	-0.951	7.825	-22.153	-22.153	0.000	0.000	0.000	0.000
6	A	319	LEU	0	-0.034	-0.012	9.677	0.208	0.208	0.000	0.000	0.000	0.000
7	A	320	ILE	0	-0.006	-0.008	13.179	0.629	0.629	0.000	0.000	0.000	0.000
8	A	321	PHE	0	0.010	0.000	14.221	-0.124	-0.124	0.000	0.000	0.000	0.000
9	A	322	MET	0	0.003	0.012	16.582	0.515	0.515	0.000	0.000	0.000	0.000
10	A	323	ILE	0	0.006	-0.005	18.616	-0.406	-0.406	0.000	0.000	0.000	0.000
11	A	324	SER	0	-0.053	-0.037	21.238	0.661	0.661	0.000	0.000	0.000	0.000
12	A	325	GLU	-1	-0.819	-0.906	23.839	-9.681	-9.681	0.000	0.000	0.000	0.000
13	A	326	GLU	-1	-0.931	-0.972	24.937	-10.227	-10.227	0.000	0.000	0.000	0.000
14	A	327	GLY	0	0.006	0.028	21.635	-0.244	-0.244	0.000	0.000	0.000	0.000
15	A	328	ALA	0	-0.070	-0.046	17.231	0.196	0.196	0.000	0.000	0.000	0.000
16	A	329	VAL	0	0.024	0.010	17.042	-0.530	-0.530	0.000	0.000	0.000	0.000
17	A	330	ALA	0	-0.020	-0.005	12.796	0.097	0.097	0.000	0.000	0.000	0.000
18	A	331	TYR	0	0.008	-0.029	14.774	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	332	ASP	-1	-0.789	-0.887	12.110	-21.161	-21.161	0.000	0.000	0.000	0.000
20	A	333	PRO	0	0.011	-0.004	14.436	0.575	0.575	0.000	0.000	0.000	0.000
21	A	334	ALA	0	-0.063	-0.026	14.976	0.906	0.906	0.000	0.000	0.000	0.000
22	A	335	ALA	0	-0.018	-0.019	13.497	0.533	0.533	0.000	0.000	0.000	0.000
23	A	336	ASN	0	-0.027	0.008	15.562	0.617	0.617	0.000	0.000	0.000	0.000
24	A	337	GLU	-1	-0.805	-0.884	13.282	-18.645	-18.645	0.000	0.000	0.000	0.000
25	A	338	CYS	0	-0.020	-0.008	15.084	-0.218	-0.218	0.000	0.000	0.000	0.000
26	A	339	TYR	0	0.029	0.008	10.548	-1.116	-1.116	0.000	0.000	0.000	0.000
27	A	340	CYS	0	0.020	0.019	14.654	0.397	0.397	0.000	0.000	0.000	0.000
28	A	341	ALA	0	-0.051	-0.039	13.276	-1.106	-1.106	0.000	0.000	0.000	0.000
29	A	342	SER	0	0.011	-0.023	14.352	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	343	LEU	0	0.010	0.004	17.148	0.392	0.392	0.000	0.000	0.000	0.000
31	A	344	SER	0	-0.001	0.006	19.902	0.815	0.815	0.000	0.000	0.000	0.000
32	A	345	SER	0	0.014	0.004	21.653	-0.144	-0.144	0.000	0.000	0.000	0.000
33	A	346	GLN	0	-0.025	-0.023	21.787	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	347	VAL	0	-0.024	0.002	21.778	0.232	0.232	0.000	0.000	0.000	0.000
35	A	348	PRO	0	0.009	0.015	24.829	0.139	0.139	0.000	0.000	0.000	0.000
36	A	349	LYS	1	0.991	0.982	27.991	8.650	8.650	0.000	0.000	0.000	0.000
37	A	350	ASN	0	-0.056	-0.023	29.367	-0.201	-0.201	0.000	0.000	0.000	0.000
38	A	351	HIS	1	0.805	0.895	24.157	11.040	11.040	0.000	0.000	0.000	0.000
39	A	352	VAL	0	0.027	0.026	26.795	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	353	SER	0	0.033	0.008	21.263	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	354	LEU	0	-0.024	0.010	20.112	0.162	0.162	0.000	0.000	0.000	0.000
42	A	355	VAL	0	0.007	0.002	14.807	-0.353	-0.353	0.000	0.000	0.000	0.000
43	A	356	THR	0	0.009	0.010	16.524	0.083	0.083	0.000	0.000	0.000	0.000
44	A	357	LYS	0	0.058	0.073	16.022	-1.138	-1.138	0.000	0.000	0.000	0.000
45	A	358	GLU	0	-0.132	-0.116	13.804	-1.005	-1.005	0.000	0.000	0.000	0.000
46	A	359	ASN	0	-0.039	-0.023	9.401	-0.280	-0.280	0.000	0.000	0.000	0.000
47	A	360	GLN	0	0.067	0.061	12.472	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	361	VAL	0	0.037	0.019	14.140	0.671	0.671	0.000	0.000	0.000	0.000
49	A	362	PHE	0	-0.003	-0.002	16.624	0.079	0.079	0.000	0.000	0.000	0.000
50	A	363	VAL	0	-0.003	-0.005	20.230	0.050	0.050	0.000	0.000	0.000	0.000
51	A	364	ALA	0	0.013	0.013	23.099	0.166	0.166	0.000	0.000	0.000	0.000
52	A	365	GLY	0	-0.007	-0.004	26.859	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	366	GLY	0	0.023	0.010	29.722	0.005	0.005	0.000	0.000	0.000	0.000
54	A	367	LEU	0	-0.054	-0.030	32.107	0.139	0.139	0.000	0.000	0.000	0.000
55	A	368	PHE	0	-0.010	-0.006	31.887	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	369	TYR	0	-0.008	-0.007	35.739	0.120	0.120	0.000	0.000	0.000	0.000
57	A	370	ASN	0	-0.062	-0.041	36.738	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	371	GLU	-1	-0.929	-0.969	37.167	-7.449	-7.449	0.000	0.000	0.000	0.000
59	A	372	ASP	-1	-0.944	-0.978	37.425	-7.490	-7.490	0.000	0.000	0.000	0.000
60	A	373	ASN	0	0.008	0.014	40.473	0.327	0.327	0.000	0.000	0.000	0.000
61	A	374	LYS	1	0.919	0.948	42.407	5.894	5.894	0.000	0.000	0.000	0.000
62	A	375	GLU	-1	-1.012	-0.989	45.147	-6.119	-6.119	0.000	0.000	0.000	0.000
63	A	376	ASP	-1	-0.885	-0.947	41.031	-6.827	-6.827	0.000	0.000	0.000	0.000
64	A	377	PRO	0	-0.018	0.005	40.955	-0.168	-0.168	0.000	0.000	0.000	0.000
65	A	378	MET	0	-0.053	-0.037	38.496	-0.094	-0.094	0.000	0.000	0.000	0.000
66	A	379	SER	0	0.016	0.025	34.026	0.126	0.126	0.000	0.000	0.000	0.000
67	A	380	ALA	0	0.015	0.014	31.952	0.002	0.002	0.000	0.000	0.000	0.000
68	A	381	TYR	0	0.011	-0.006	27.657	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	382	PHE	0	-0.044	-0.029	23.957	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	383	LEU	0	0.009	0.006	21.966	0.036	0.036	0.000	0.000	0.000	0.000
71	A	384	GLN	0	-0.002	-0.015	16.881	-0.333	-0.333	0.000	0.000	0.000	0.000
72	A	385	PHE	0	-0.014	-0.001	11.741	0.045	0.045	0.000	0.000	0.000	0.000
73	A	386	ASP	-1	-0.803	-0.887	13.630	-17.680	-17.680	0.000	0.000	0.000	0.000
74	A	387	HIS	0	-0.020	-0.025	8.582	-1.284	-1.284	0.000	0.000	0.000	0.000
75	A	388	LEU	0	-0.098	-0.037	9.266	-2.248	-2.248	0.000	0.000	0.000	0.000
76	A	389	ASP	-1	-0.868	-0.955	10.959	-16.537	-16.537	0.000	0.000	0.000	0.000
77	A	390	SER	0	-0.061	-0.014	12.440	-0.169	-0.169	0.000	0.000	0.000	0.000
78	A	391	GLU	-1	-0.847	-0.887	14.438	-12.624	-12.624	0.000	0.000	0.000	0.000
79	A	392	TRP	0	-0.031	-0.031	17.023	-0.617	-0.617	0.000	0.000	0.000	0.000
80	A	393	LEU	0	-0.004	0.010	16.695	0.649	0.649	0.000	0.000	0.000	0.000
81	A	394	GLY	0	0.016	-0.001	20.380	0.203	0.203	0.000	0.000	0.000	0.000
82	A	395	MET	0	-0.055	-0.011	21.954	-0.302	-0.302	0.000	0.000	0.000	0.000
83	A	396	PRO	0	0.003	-0.008	24.981	0.292	0.292	0.000	0.000	0.000	0.000
84	A	397	PRO	0	0.031	0.027	28.573	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	398	LEU	0	0.029	0.022	30.365	0.155	0.155	0.000	0.000	0.000	0.000
86	A	399	PRO	0	-0.006	0.006	31.886	0.136	0.136	0.000	0.000	0.000	0.000
87	A	400	SER	0	0.029	0.003	35.482	0.188	0.188	0.000	0.000	0.000	0.000
88	A	401	PRO	0	0.044	0.043	35.788	-0.223	-0.223	0.000	0.000	0.000	0.000
89	A	402	ARG	1	0.802	0.871	34.570	8.067	8.067	0.000	0.000	0.000	0.000
90	A	403	CYS	0	-0.037	-0.027	34.753	-0.202	-0.202	0.000	0.000	0.000	0.000
91	A	404	LEU	0	0.009	-0.013	34.398	0.139	0.139	0.000	0.000	0.000	0.000
92	A	405	PHE	0	0.061	0.038	29.363	0.168	0.168	0.000	0.000	0.000	0.000
93	A	406	GLY	0	0.028	0.015	29.931	-0.159	-0.159	0.000	0.000	0.000	0.000
94	A	407	LEU	0	-0.021	-0.016	24.205	0.157	0.157	0.000	0.000	0.000	0.000
95	A	408	GLY	0	0.031	0.009	25.963	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	409	GLU	-1	-0.894	-0.962	20.527	-13.149	-13.149	0.000	0.000	0.000	0.000
97	A	410	ALA	0	0.042	0.010	24.943	0.102	0.102	0.000	0.000	0.000	0.000
98	A	411	LEU	0	-0.009	-0.010	25.458	0.211	0.211	0.000	0.000	0.000	0.000
99	A	412	ASN	0	-0.038	-0.014	22.697	-0.819	-0.819	0.000	0.000	0.000	0.000
100	A	413	SER	0	0.010	0.005	24.790	0.139	0.139	0.000	0.000	0.000	0.000
101	A	414	ILE	0	-0.035	-0.012	21.740	-0.285	-0.285	0.000	0.000	0.000	0.000
102	A	415	TYR	0	0.003	-0.009	25.860	0.264	0.264	0.000	0.000	0.000	0.000
103	A	416	VAL	0	-0.006	-0.003	28.389	-0.265	-0.265	0.000	0.000	0.000	0.000
104	A	417	VAL	0	0.016	0.008	30.914	0.307	0.307	0.000	0.000	0.000	0.000
105	A	418	GLY	0	0.082	0.051	33.441	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	419	GLY	0	-0.005	-0.005	36.256	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	420	ARG	1	0.810	0.895	37.285	7.343	7.343	0.000	0.000	0.000	0.000
108	A	421	GLU	-1	-0.825	-0.898	39.074	-6.834	-6.834	0.000	0.000	0.000	0.000
109	A	422	ILE	0	-0.013	-0.011	36.371	0.067	0.067	0.000	0.000	0.000	0.000
110	A	423	LYS	1	0.875	0.929	40.950	6.256	6.256	0.000	0.000	0.000	0.000
111	A	424	ASP	-1	-0.826	-0.908	44.591	-5.980	-5.980	0.000	0.000	0.000	0.000
112	A	425	GLY	0	0.048	0.023	47.900	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	426	GLU	-1	-0.897	-0.926	43.876	-6.756	-6.756	0.000	0.000	0.000	0.000
114	A	427	ARG	1	0.845	0.913	44.553	6.200	6.200	0.000	0.000	0.000	0.000
115	A	428	CYS	0	-0.012	-0.009	42.363	-0.121	-0.121	0.000	0.000	0.000	0.000
116	A	429	LEU	0	-0.009	-0.003	38.786	0.127	0.127	0.000	0.000	0.000	0.000
117	A	430	ASP	-1	-0.853	-0.928	40.161	-6.975	-6.975	0.000	0.000	0.000	0.000
118	A	431	SER	0	0.046	0.040	39.305	-0.225	-0.225	0.000	0.000	0.000	0.000
119	A	432	VAL	0	-0.031	-0.005	33.543	-0.173	-0.173	0.000	0.000	0.000	0.000
120	A	433	MET	0	0.012	0.021	33.236	0.137	0.137	0.000	0.000	0.000	0.000
121	A	434	CYS	0	-0.040	-0.029	30.634	-0.350	-0.350	0.000	0.000	0.000	0.000
122	A	435	TYR	0	0.057	0.027	24.301	0.191	0.191	0.000	0.000	0.000	0.000
123	A	436	ASP	-1	-0.768	-0.867	27.356	-9.974	-9.974	0.000	0.000	0.000	0.000
124	A	437	ARG	1	0.896	0.928	18.244	12.988	12.988	0.000	0.000	0.000	0.000
125	A	438	LEU	0	-0.070	-0.028	23.815	-0.388	-0.388	0.000	0.000	0.000	0.000
126	A	439	SER	0	-0.069	-0.069	26.257	0.104	0.104	0.000	0.000	0.000	0.000
127	A	440	PHE	0	-0.047	-0.015	23.703	0.223	0.223	0.000	0.000	0.000	0.000
128	A	441	LYS	1	0.916	0.962	28.123	8.820	8.820	0.000	0.000	0.000	0.000
129	A	442	TRP	0	0.003	-0.001	27.986	-0.129	-0.129	0.000	0.000	0.000	0.000
130	A	443	GLY	0	-0.013	-0.005	32.324	0.218	0.218	0.000	0.000	0.000	0.000
131	A	444	GLU	-1	-0.915	-0.959	34.637	-7.397	-7.397	0.000	0.000	0.000	0.000
132	A	445	SER	0	-0.025	-0.017	34.406	-0.110	-0.110	0.000	0.000	0.000	0.000
133	A	446	ASP	-1	-0.814	-0.898	36.516	-7.575	-7.575	0.000	0.000	0.000	0.000
134	A	447	PRO	0	0.003	0.012	37.821	-0.181	-0.181	0.000	0.000	0.000	0.000
135	A	448	LEU	0	-0.010	0.000	36.378	0.013	0.013	0.000	0.000	0.000	0.000
136	A	449	PRO	0	-0.025	-0.015	40.121	0.164	0.164	0.000	0.000	0.000	0.000
137	A	450	TYR	0	-0.049	-0.048	40.315	0.190	0.190	0.000	0.000	0.000	0.000
138	A	451	VAL	0	0.006	0.011	41.768	-0.139	-0.139	0.000	0.000	0.000	0.000
139	A	452	VAL	0	-0.035	-0.019	37.824	0.084	0.084	0.000	0.000	0.000	0.000
140	A	453	TYR	0	0.020	0.012	37.713	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	454	GLY	0	0.058	0.015	35.728	0.114	0.114	0.000	0.000	0.000	0.000
142	A	455	HIS	0	0.006	0.010	34.038	0.124	0.124	0.000	0.000	0.000	0.000
143	A	456	THR	0	-0.016	0.003	29.563	-0.242	-0.242	0.000	0.000	0.000	0.000
144	A	457	VAL	0	-0.039	-0.014	28.545	0.242	0.242	0.000	0.000	0.000	0.000
145	A	458	LEU	0	0.004	0.007	26.159	-0.340	-0.340	0.000	0.000	0.000	0.000
146	A	459	SER	0	-0.022	-0.017	24.457	0.301	0.301	0.000	0.000	0.000	0.000
147	A	460	HIS	0	0.025	0.013	24.542	-0.705	-0.705	0.000	0.000	0.000	0.000
148	A	461	MET	0	-0.035	-0.020	24.837	0.463	0.463	0.000	0.000	0.000	0.000
149	A	462	ASP	-1	-0.841	-0.911	25.569	-10.879	-10.879	0.000	0.000	0.000	0.000
150	A	463	LEU	0	-0.024	-0.001	27.395	0.450	0.450	0.000	0.000	0.000	0.000
151	A	464	VAL	0	0.002	0.004	28.162	-0.348	-0.348	0.000	0.000	0.000	0.000
152	A	465	TYR	0	-0.006	-0.011	29.609	0.274	0.274	0.000	0.000	0.000	0.000
153	A	466	VAL	0	0.019	0.007	31.479	-0.217	-0.217	0.000	0.000	0.000	0.000
154	A	467	ILE	0	0.007	-0.012	31.973	0.179	0.179	0.000	0.000	0.000	0.000
155	A	468	GLY	0	0.051	0.028	35.444	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	469	GLY	0	-0.014	-0.013	38.185	0.019	0.019	0.000	0.000	0.000	0.000
157	A	470	LYS	1	0.895	0.946	38.693	7.137	7.137	0.000	0.000	0.000	0.000
158	A	471	GLY	0	0.061	0.036	41.936	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	472	SER	0	0.025	-0.004	44.535	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	473	ASP	-1	-0.885	-0.937	47.275	-6.125	-6.125	0.000	0.000	0.000	0.000
161	A	474	ARG	1	0.840	0.911	45.677	6.559	6.559	0.000	0.000	0.000	0.000
162	A	475	LYS	1	0.855	0.950	46.046	5.952	5.952	0.000	0.000	0.000	0.000
163	A	476	CYS	0	-0.077	-0.042	42.723	-0.161	-0.161	0.000	0.000	0.000	0.000
164	A	477	LEU	0	-0.033	-0.013	41.119	0.166	0.166	0.000	0.000	0.000	0.000
165	A	478	ASN	0	0.001	-0.007	41.242	-0.131	-0.131	0.000	0.000	0.000	0.000
166	A	479	LYS	1	0.909	0.979	40.990	6.689	6.689	0.000	0.000	0.000	0.000
167	A	480	MET	0	0.013	0.019	35.230	-0.279	-0.279	0.000	0.000	0.000	0.000
168	A	481	CYS	0	-0.072	-0.007	36.982	0.142	0.142	0.000	0.000	0.000	0.000
169	A	482	VAL	0	-0.014	-0.009	32.929	-0.260	-0.260	0.000	0.000	0.000	0.000
170	A	483	TYR	0	-0.010	-0.030	32.349	0.135	0.135	0.000	0.000	0.000	0.000
171	A	484	ASP	-1	-0.808	-0.912	32.792	-9.180	-9.180	0.000	0.000	0.000	0.000
172	A	485	PRO	0	0.038	0.018	30.187	0.254	0.254	0.000	0.000	0.000	0.000
173	A	486	LYS	1	0.785	0.880	29.929	9.538	9.538	0.000	0.000	0.000	0.000
174	A	487	LYS	1	0.828	0.921	34.339	8.060	8.060	0.000	0.000	0.000	0.000
175	A	488	PHE	0	0.000	0.020	36.406	0.215	0.215	0.000	0.000	0.000	0.000
176	A	489	GLU	-1	-0.877	-0.913	37.723	-7.459	-7.459	0.000	0.000	0.000	0.000
177	A	490	TRP	0	0.013	-0.004	34.257	-0.281	-0.281	0.000	0.000	0.000	0.000
178	A	491	LYS	1	0.819	0.893	38.215	7.971	7.971	0.000	0.000	0.000	0.000
179	A	492	GLU	-1	-0.836	-0.929	39.179	-7.338	-7.338	0.000	0.000	0.000	0.000
180	A	493	LEU	0	-0.063	-0.036	35.755	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	494	ALA	0	-0.002	-0.002	40.121	0.157	0.157	0.000	0.000	0.000	0.000
182	A	495	PRO	0	-0.015	-0.002	39.997	-0.184	-0.184	0.000	0.000	0.000	0.000
183	A	496	MET	0	-0.036	0.003	37.672	-0.068	-0.068	0.000	0.000	0.000	0.000
184	A	497	GLN	0	-0.057	-0.036	41.010	0.233	0.233	0.000	0.000	0.000	0.000
185	A	498	THR	0	-0.057	-0.034	41.350	0.239	0.239	0.000	0.000	0.000	0.000
186	A	499	ALA	0	-0.031	-0.018	41.255	-0.158	-0.158	0.000	0.000	0.000	0.000
187	A	500	ARG	1	0.805	0.880	36.615	8.076	8.076	0.000	0.000	0.000	0.000
188	A	501	SER	0	-0.049	-0.022	37.585	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	502	LEU	0	0.014	0.002	34.531	0.020	0.020	0.000	0.000	0.000	0.000
190	A	503	PHE	0	0.008	0.012	33.709	0.042	0.042	0.000	0.000	0.000	0.000
191	A	504	GLY	0	0.088	0.070	29.955	-0.198	-0.198	0.000	0.000	0.000	0.000
192	A	505	ALA	0	-0.027	-0.036	29.021	0.255	0.255	0.000	0.000	0.000	0.000
193	A	506	THR	0	-0.009	-0.018	24.309	-0.500	-0.500	0.000	0.000	0.000	0.000
194	A	507	VAL	0	0.012	0.018	24.306	0.364	0.364	0.000	0.000	0.000	0.000
195	A	508	HIS	1	0.805	0.883	23.641	11.729	11.729	0.000	0.000	0.000	0.000
196	A	509	ASP	-1	-0.863	-0.933	23.960	-12.195	-12.195	0.000	0.000	0.000	0.000
197	A	510	GLY	0	-0.026	-0.011	25.861	0.363	0.363	0.000	0.000	0.000	0.000
198	A	511	ARG	1	0.912	0.967	27.710	9.885	9.885	0.000	0.000	0.000	0.000
199	A	512	ILE	0	0.015	0.014	28.479	-0.375	-0.375	0.000	0.000	0.000	0.000
200	A	513	ILE	0	-0.007	-0.001	28.598	0.292	0.292	0.000	0.000	0.000	0.000
201	A	514	VAL	0	-0.008	-0.010	30.458	-0.208	-0.208	0.000	0.000	0.000	0.000
202	A	515	ALA	0	0.011	-0.010	31.872	0.134	0.134	0.000	0.000	0.000	0.000
203	A	516	ALA	0	0.026	0.027	33.696	-0.108	-0.108	0.000	0.000	0.000	0.000
204	A	517	GLY	0	0.007	0.000	36.121	0.016	0.016	0.000	0.000	0.000	0.000
205	A	518	VAL	0	-0.034	-0.016	37.482	0.147	0.147	0.000	0.000	0.000	0.000
206	A	519	THR	0	0.042	-0.003	40.470	0.009	0.009	0.000	0.000	0.000	0.000
207	A	520	ASP	-1	-0.803	-0.911	43.631	-6.571	-6.571	0.000	0.000	0.000	0.000
208	A	521	THR	0	-0.086	-0.049	46.872	0.102	0.102	0.000	0.000	0.000	0.000
209	A	522	GLY	0	0.037	0.028	45.470	0.092	0.092	0.000	0.000	0.000	0.000
210	A	523	LEU	0	-0.017	0.012	39.473	-0.118	-0.118	0.000	0.000	0.000	0.000
211	A	524	THR	0	0.041	0.031	39.115	0.108	0.108	0.000	0.000	0.000	0.000
212	A	525	SER	0	0.070	0.039	37.985	-0.154	-0.154	0.000	0.000	0.000	0.000
213	A	526	SER	0	-0.024	-0.009	37.467	-0.235	-0.235	0.000	0.000	0.000	0.000
214	A	527	ALA	0	0.056	0.026	34.463	-0.152	-0.152	0.000	0.000	0.000	0.000
215	A	528	GLU	-1	-0.787	-0.872	35.482	-7.445	-7.445	0.000	0.000	0.000	0.000
216	A	529	VAL	0	-0.034	-0.021	32.558	-0.313	-0.313	0.000	0.000	0.000	0.000
217	A	530	TYR	0	0.015	-0.013	33.507	0.187	0.187	0.000	0.000	0.000	0.000
218	A	531	SER	0	-0.082	-0.066	33.509	-0.405	-0.405	0.000	0.000	0.000	0.000
219	A	532	ILE	0	0.051	0.000	29.813	0.233	0.233	0.000	0.000	0.000	0.000
220	A	533	THR	0	-0.041	-0.016	34.171	0.075	0.075	0.000	0.000	0.000	0.000
221	A	534	ASP	-1	-0.872	-0.915	35.999	-7.990	-7.990	0.000	0.000	0.000	0.000
222	A	535	ASN	0	-0.006	0.025	37.994	0.103	0.103	0.000	0.000	0.000	0.000
223	A	536	LYS	1	0.950	0.978	38.560	7.613	7.613	0.000	0.000	0.000	0.000
224	A	537	TRP	0	0.007	-0.005	34.709	-0.314	-0.314	0.000	0.000	0.000	0.000
225	A	538	ALA	0	-0.050	-0.024	38.473	0.216	0.216	0.000	0.000	0.000	0.000
226	A	539	PRO	0	0.028	0.004	38.420	-0.156	-0.156	0.000	0.000	0.000	0.000
227	A	540	PHE	0	-0.035	-0.018	30.366	-0.100	-0.100	0.000	0.000	0.000	0.000
228	A	541	GLU	-1	-0.892	-0.931	33.871	-8.223	-8.223	0.000	0.000	0.000	0.000
229	A	542	ALA	0	-0.024	-0.010	34.771	-0.200	-0.200	0.000	0.000	0.000	0.000
230	A	543	PHE	0	0.032	0.014	30.192	-0.135	-0.135	0.000	0.000	0.000	0.000
231	A	544	PRO	0	-0.021	-0.025	33.268	0.246	0.246	0.000	0.000	0.000	0.000
232	A	545	GLN	0	0.020	0.023	35.572	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	546	GLU	-1	-0.937	-0.973	36.887	-7.295	-7.295	0.000	0.000	0.000	0.000
234	A	547	ARG	1	0.777	0.840	30.682	9.281	9.281	0.000	0.000	0.000	0.000
235	A	548	SER	0	-0.016	-0.002	35.866	0.033	0.033	0.000	0.000	0.000	0.000
236	A	549	SER	0	-0.012	-0.027	31.698	-0.089	-0.089	0.000	0.000	0.000	0.000
237	A	550	LEU	0	-0.036	0.012	29.947	-0.232	-0.232	0.000	0.000	0.000	0.000
238	A	551	SER	0	0.015	0.008	25.420	-0.044	-0.044	0.000	0.000	0.000	0.000
239	A	552	LEU	0	-0.043	-0.019	26.105	0.006	0.006	0.000	0.000	0.000	0.000
240	A	553	VAL	0	0.022	0.008	19.330	-0.220	-0.220	0.000	0.000	0.000	0.000
241	A	554	SER	0	0.009	0.016	21.424	0.152	0.152	0.000	0.000	0.000	0.000
242	A	555	LEU	0	-0.001	-0.004	14.593	-0.331	-0.331	0.000	0.000	0.000	0.000
243	A	556	VAL	0	-0.012	-0.016	13.610	0.223	0.223	0.000	0.000	0.000	0.000
244	A	557	GLY	0	0.033	0.027	17.070	0.061	0.061	0.000	0.000	0.000	0.000
245	A	558	THR	0	-0.043	-0.013	19.951	0.701	0.701	0.000	0.000	0.000	0.000
246	A	559	LEU	0	-0.017	0.001	21.465	-0.300	-0.300	0.000	0.000	0.000	0.000
247	A	560	TYR	0	0.031	0.004	18.772	0.182	0.182	0.000	0.000	0.000	0.000
248	A	561	ALA	0	-0.008	-0.004	24.166	0.151	0.151	0.000	0.000	0.000	0.000
249	A	562	ILE	0	-0.008	-0.019	22.125	-0.105	-0.105	0.000	0.000	0.000	0.000
250	A	563	GLY	0	0.048	0.033	26.593	0.154	0.154	0.000	0.000	0.000	0.000
251	A	564	GLY	0	0.034	0.030	29.066	0.194	0.194	0.000	0.000	0.000	0.000
252	A	565	PHE	0	-0.049	-0.034	31.808	0.045	0.045	0.000	0.000	0.000	0.000
253	A	566	ALA	0	0.013	-0.001	35.472	0.016	0.016	0.000	0.000	0.000	0.000
254	A	567	THR	0	-0.011	-0.008	37.752	0.031	0.031	0.000	0.000	0.000	0.000
255	A	568	LEU	0	-0.023	0.005	39.751	-0.109	-0.109	0.000	0.000	0.000	0.000
256	A	569	GLU	-1	-0.928	-0.969	41.569	-6.372	-6.372	0.000	0.000	0.000	0.000
257	A	570	THR	0	0.008	0.008	44.228	-0.047	-0.047	0.000	0.000	0.000	0.000
258	A	571	GLU	-1	-0.907	-0.966	45.492	-6.660	-6.660	0.000	0.000	0.000	0.000
259	A	572	SER	0	-0.112	-0.060	48.100	0.159	0.159	0.000	0.000	0.000	0.000
260	A	573	GLY	0	0.011	0.009	49.548	0.133	0.133	0.000	0.000	0.000	0.000
261	A	574	GLU	-1	-0.996	-0.984	48.233	-6.337	-6.337	0.000	0.000	0.000	0.000
262	A	575	LEU	0	-0.007	-0.009	46.239	-0.149	-0.149	0.000	0.000	0.000	0.000
263	A	576	VAL	0	0.020	0.010	42.467	0.053	0.053	0.000	0.000	0.000	0.000
264	A	577	PRO	0	-0.040	-0.013	40.630	-0.155	-0.155	0.000	0.000	0.000	0.000
265	A	578	THR	0	0.001	-0.010	36.022	0.018	0.018	0.000	0.000	0.000	0.000
266	A	579	GLU	-1	-0.845	-0.916	31.613	-9.261	-9.261	0.000	0.000	0.000	0.000
267	A	580	LEU	0	-0.010	-0.003	31.324	-0.028	-0.028	0.000	0.000	0.000	0.000
268	A	581	ASN	0	0.028	0.006	26.022	-0.268	-0.268	0.000	0.000	0.000	0.000
269	A	582	ASP	-1	-0.746	-0.818	25.991	-10.315	-10.315	0.000	0.000	0.000	0.000
270	A	583	ILE	0	0.014	0.004	21.317	-0.087	-0.087	0.000	0.000	0.000	0.000
271	A	584	TRP	0	-0.031	-0.026	25.629	0.244	0.244	0.000	0.000	0.000	0.000
272	A	585	ARG	1	0.903	0.946	20.401	12.971	12.971	0.000	0.000	0.000	0.000
273	A	586	TYR	0	-0.006	0.003	25.332	0.486	0.486	0.000	0.000	0.000	0.000
274	A	587	ASN	0	-0.061	-0.031	26.166	-0.471	-0.471	0.000	0.000	0.000	0.000
275	A	588	GLU	-1	-0.783	-0.909	26.276	-10.781	-10.781	0.000	0.000	0.000	0.000
276	A	589	GLU	-1	-0.981	-0.979	29.099	-9.507	-9.507	0.000	0.000	0.000	0.000
277	A	590	GLU	-1	-0.896	-0.958	31.190	-9.049	-9.049	0.000	0.000	0.000	0.000
278	A	591	LYS	1	0.836	0.936	32.188	9.506	9.506	0.000	0.000	0.000	0.000
279	A	592	LYS	1	0.871	0.929	31.286	9.782	9.782	0.000	0.000	0.000	0.000
280	A	593	TRP	0	-0.004	-0.025	27.506	-0.556	-0.556	0.000	0.000	0.000	0.000
281	A	594	GLU	-1	-0.837	-0.908	27.567	-10.402	-10.402	0.000	0.000	0.000	0.000
282	A	595	GLY	0	-0.013	0.000	27.544	-0.317	-0.317	0.000	0.000	0.000	0.000
283	A	596	VAL	0	-0.074	-0.039	21.566	-0.077	-0.077	0.000	0.000	0.000	0.000
284	A	597	LEU	0	0.024	0.017	21.270	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	598	ARG	1	0.814	0.884	25.382	10.360	10.360	0.000	0.000	0.000	0.000
286	A	599	GLU	-1	-0.895	-0.954	26.190	-10.072	-10.072	0.000	0.000	0.000	0.000
287	A	600	ILE	0	-0.054	-0.009	20.175	-0.277	-0.277	0.000	0.000	0.000	0.000
288	A	601	ALA	0	0.031	-0.005	22.083	-0.429	-0.429	0.000	0.000	0.000	0.000
289	A	602	TYR	0	-0.005	0.016	24.088	0.273	0.273	0.000	0.000	0.000	0.000
290	A	603	ALA	0	0.016	0.003	25.827	-0.296	-0.296	0.000	0.000	0.000	0.000
291	A	604	ALA	0	0.011	0.010	27.945	0.279	0.279	0.000	0.000	0.000	0.000
292	A	605	GLY	0	-0.074	-0.049	29.364	-0.094	-0.094	0.000	0.000	0.000	0.000
293	A	606	ALA	0	-0.006	0.006	24.956	-0.198	-0.198	0.000	0.000	0.000	0.000
294	A	607	THR	0	-0.020	-0.013	23.096	0.260	0.260	0.000	0.000	0.000	0.000
295	A	608	PHE	0	0.024	-0.005	21.018	-0.468	-0.468	0.000	0.000	0.000	0.000
296	A	609	LEU	0	-0.016	0.000	17.958	0.338	0.338	0.000	0.000	0.000	0.000
297	A	610	PRO	0	-0.021	0.003	16.319	-0.533	-0.533	0.000	0.000	0.000	0.000
298	A	611	VAL	0	0.006	-0.002	11.480	0.003	0.003	0.000	0.000	0.000	0.000
299	A	612	ARG	1	0.861	0.944	7.887	21.269	21.269	0.000	0.000	0.000	0.000
300	A	613	LEU	0	0.066	0.036	7.239	0.134	0.134	0.000	0.000	0.000	0.000
304	A	617	ARG	1	0.771	0.868	5.146	26.920	26.920	0.000	0.000	0.000	0.000
305	A	618	LEU	0	0.003	0.026	7.751	1.883	1.883	0.000	0.000	0.000	0.000
306	A	619	THR	0	-0.015	-0.002	10.671	-0.314	-0.314	0.000	0.000	0.000	0.000
307	A	620	LYS	1	0.791	0.883	12.227	20.840	20.840	0.000	0.000	0.000	0.000
308	A	621	MET	-1	-0.922	-0.945	14.437	-14.575	-14.575	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:314:MET)