FMO DATABASE

FMODB ID: 5GG6Z

Calculation Name: 1E0C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-mercaptocysteine

Ligand 3-letter code: CSS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E0C

Chain ID: A

ChEMBL ID:

UniProt ID: P52197

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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3680512.508454
FMO2-HF: Nuclear repulsion	3578228.631026
FMO2-HF: Total energy	-102283.877428
FMO2-MP2: Total energy	-102589.251053

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-64.856	-67.371	36.945	-9.601	-24.829	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.734 / 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	3	ASP	-1	-0.795	-0.886	3.505	-27.390	-25.933	0.010	-0.468	-1.000	-0.002
4	A	4	PHE	0	-0.011	-0.017	2.469	5.980	7.521	0.564	-0.605	-1.500	-0.001
5	A	5	ALA	0	-0.044	-0.032	2.366	2.600	4.258	7.112	-4.092	-4.679	-0.021
6	A	6	SER	0	-0.025	-0.010	3.035	5.996	3.861	0.017	2.727	-0.609	-0.003
7	A	7	LEU	0	0.002	0.020	5.024	3.100	3.257	-0.001	-0.025	-0.132	0.000
8	A	8	PRO	0	0.051	0.026	4.955	-2.332	-2.169	-0.001	-0.010	-0.152	0.000
24	A	24	GLU	-1	-0.781	-0.908	3.231	-49.379	-49.049	0.027	-0.104	-0.252	-0.001
81	A	81	GLU	-1	-0.881	-0.955	4.634	-39.689	-39.606	-0.001	-0.004	-0.077	0.000
82	A	82	ALA	0	-0.053	-0.005	3.991	-12.267	-11.944	0.000	-0.094	-0.229	-0.001
83	A	83	VAL	0	-0.043	-0.032	2.172	-7.323	-9.672	8.689	-2.272	-4.067	-0.016
84	A	84	TYR	0	0.018	-0.012	4.413	5.364	5.461	-0.001	-0.024	-0.072	0.000
109	A	109	ARG	1	0.919	0.962	2.178	57.349	58.620	9.131	-2.931	-7.471	-0.012
110	A	110	TYR	0	0.010	-0.028	2.927	1.247	0.530	0.135	1.419	-0.837	-0.005
111	A	111	HIS	1	0.783	0.886	2.367	29.909	25.515	11.264	-3.118	-3.752	0.014
9	A	9	LEU	0	0.031	0.025	5.263	-1.128	-1.128	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.001	-0.005	6.261	-0.293	-0.293	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.018	-0.004	7.141	-0.244	-0.244	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.743	-0.860	10.228	-14.362	-14.362	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.016	-0.006	13.078	-1.094	-1.094	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.018	-0.007	15.136	-0.233	-0.233	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.855	-0.924	9.760	-21.564	-21.564	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.007	0.007	10.165	-1.817	-1.817	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.025	0.012	11.480	-0.166	-0.166	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.048	-0.021	12.399	0.407	0.407	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.845	0.928	7.161	29.130	29.130	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.029	-0.013	10.233	-1.450	-1.450	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.032	-0.013	12.753	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.021	0.026	7.742	0.258	0.258	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.007	0.007	8.099	0.340	0.340	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.056	-0.011	6.393	-0.603	-0.603	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.041	-0.014	7.982	3.081	3.081	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.011	0.012	10.058	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.022	-0.016	11.870	1.319	1.319	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.751	-0.830	14.095	-14.018	-14.018	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.034	-0.028	14.953	0.398	0.398	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.031	-0.040	18.834	0.603	0.603	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.003	-0.013	21.898	0.430	0.430	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.031	0.014	25.247	-0.138	-0.138	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.016	-0.002	26.935	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.859	0.930	23.888	11.188	11.188	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.016	-0.026	19.830	0.144	0.144	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.026	0.022	24.439	-0.142	-0.142	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.890	-0.916	27.517	-10.060	-10.060	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.032	-0.024	25.049	0.142	0.142	0.000	0.000	0.000	0.000
40	A	40	HIS	1	0.822	0.924	19.587	13.591	13.591	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.071	0.036	15.326	0.206	0.206	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.004	-0.015	17.541	-0.203	-0.203	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.046	0.024	15.317	-0.932	-0.932	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.037	-0.006	15.211	-0.692	-0.692	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.870	0.940	14.523	20.137	20.137	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.005	0.008	17.390	-0.158	-0.158	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.012	-0.009	16.854	0.042	0.042	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.811	-0.899	19.891	-10.962	-10.962	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.069	0.029	21.180	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.863	0.939	22.258	10.382	10.382	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.818	0.884	21.480	13.446	13.446	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.008	-0.013	18.362	-0.415	-0.415	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.001	-0.002	20.465	-0.148	-0.148	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.006	0.027	23.579	0.080	0.080	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.025	-0.018	26.239	0.237	0.237	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.002	-0.001	28.850	0.554	0.554	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.004	0.013	31.148	-0.132	-0.132	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.012	-0.009	32.892	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.037	0.017	28.900	0.037	0.037	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.014	0.011	28.301	-0.338	-0.338	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.043	0.005	25.197	-0.273	-0.273	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.009	0.016	23.458	-0.548	-0.548	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.036	0.017	20.226	-0.187	-0.187	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.007	-0.002	20.432	0.476	0.476	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.029	0.014	22.778	-0.282	-0.282	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.865	0.910	21.274	13.399	13.399	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.852	-0.905	22.564	-11.165	-11.165	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.021	-0.028	23.655	-0.423	-0.423	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.008	0.003	17.878	-0.484	-0.484	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.746	-0.876	18.833	-14.804	-14.804	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.033	-0.021	19.833	-0.465	-0.465	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.008	0.012	17.300	-0.324	-0.324	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.017	-0.011	12.580	-0.631	-0.631	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.028	0.033	15.763	-1.208	-1.208	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.850	-0.906	17.901	-14.093	-14.093	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.040	-0.041	13.876	-0.237	-0.237	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.017	0.010	13.866	-1.087	-1.087	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.008	0.015	10.094	-2.941	-2.941	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.826	0.909	8.957	31.445	31.445	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.005	-0.003	8.260	-2.553	-2.553	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.002	-0.002	6.171	-1.032	-1.032	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.022	0.007	8.808	1.473	1.473	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.005	-0.034	11.514	0.255	0.255	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.771	-0.874	14.975	-13.879	-13.879	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.792	-0.928	18.610	-12.089	-12.089	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.839	-0.888	21.120	-11.559	-11.559	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.059	0.013	19.999	0.377	0.377	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.006	-0.022	16.702	-0.181	-0.181	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.015	0.002	16.743	-0.353	-0.353	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.002	-0.020	18.015	-0.358	-0.358	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.005	0.002	13.573	-0.515	-0.515	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.062	0.021	13.158	-1.060	-1.060	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.708	0.828	14.259	12.441	12.441	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.007	-0.010	11.299	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.023	0.005	8.923	-0.665	-0.665	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.001	-0.005	11.126	-0.409	-0.409	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.015	-0.016	13.835	0.103	0.103	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.035	-0.008	7.932	-0.464	-0.464	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.709	-0.794	9.921	-21.932	-21.932	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.022	-0.001	11.523	0.172	0.172	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.048	-0.024	11.590	0.596	0.596	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.002	0.012	11.952	-0.534	-0.534	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.083	-0.046	5.522	-0.243	-0.243	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.012	-0.006	5.684	0.666	0.666	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.031	0.021	6.310	0.923	0.923	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.002	0.021	10.024	-0.380	-0.380	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.009	-0.022	12.551	1.298	1.298	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.070	0.030	14.591	0.400	0.400	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.090	-0.041	16.158	0.539	0.539	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.021	-0.012	17.179	-0.095	-0.095	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.008	-0.001	19.881	0.306	0.306	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.031	0.012	18.550	0.439	0.439	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.036	-0.029	15.130	-0.334	-0.334	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.018	-0.020	20.236	0.242	0.242	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.029	-0.008	23.647	0.400	0.400	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.832	-0.890	20.171	-13.523	-13.523	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.950	-0.964	23.802	-10.875	-10.875	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.818	0.904	18.393	14.313	14.313	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.003	-0.009	19.892	0.136	0.136	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.000	0.007	20.500	-0.566	-0.566	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.009	-0.005	21.207	0.360	0.360	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.875	0.916	23.018	10.248	10.248	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.954	-0.961	23.000	-12.711	-12.711	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.001	-0.007	22.488	-0.449	-0.449	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.006	0.004	17.828	0.053	0.053	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.022	0.014	19.969	0.350	0.350	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.004	-0.006	18.798	-1.056	-1.056	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.026	0.012	16.201	0.291	0.291	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.008	-0.006	18.255	0.255	0.255	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.017	0.001	20.654	0.253	0.253	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.017	-0.012	20.617	-0.747	-0.747	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.010	-0.001	16.073	0.073	0.073	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.002	-0.003	19.198	0.223	0.223	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.031	-0.012	15.307	-0.981	-0.981	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.012	0.004	16.254	1.192	1.192	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.056	-0.028	16.372	-0.602	-0.602	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.017	-0.014	14.966	0.515	0.515	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.877	-0.950	18.151	-12.832	-12.832	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.949	-0.967	15.989	-15.949	-15.949	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.021	0.021	14.480	0.410	0.410	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.008	-0.002	16.637	0.137	0.137	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.012	0.024	20.160	0.184	0.184	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.029	0.001	23.609	0.053	0.053	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.874	0.914	26.750	8.759	8.759	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.818	-0.911	29.990	-8.651	-8.651	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.098	-0.071	23.819	0.183	0.183	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.005	-0.001	26.846	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.030	-0.023	28.951	0.172	0.172	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.019	-0.001	31.953	0.200	0.200	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.745	0.836	25.254	10.242	10.242	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.012	-0.004	30.366	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.008	0.006	32.264	0.173	0.173	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.035	-0.002	29.673	0.131	0.131	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.023	-0.002	30.101	-0.153	-0.153	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.815	-0.872	26.375	-10.270	-10.270	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.008	0.010	24.763	-0.494	-0.494	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.002	0.006	23.935	0.293	0.293	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.004	0.004	24.234	-0.400	-0.400	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.019	-0.002	18.827	0.078	0.078	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.737	-0.843	24.357	-9.521	-9.521	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.015	0.002	23.213	0.100	0.100	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.709	0.822	25.192	8.679	8.679	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.002	-0.006	28.505	0.072	0.072	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.048	0.013	31.158	0.120	0.120	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.055	0.026	33.422	0.082	0.082	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.763	-0.829	31.794	-8.734	-8.734	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.041	-0.031	31.389	0.150	0.150	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.842	0.872	33.830	7.526	7.526	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.009	0.013	36.997	0.173	0.173	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.829	-0.869	38.820	-7.016	-7.016	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.836	0.911	33.421	8.380	8.380	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.029	0.007	36.861	-0.237	-0.237	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.056	-0.027	33.215	0.033	0.033	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.045	-0.009	35.582	-0.212	-0.212	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.021	0.009	37.650	0.152	0.152	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.824	0.926	38.262	7.636	7.636	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.014	0.000	37.863	-0.203	-0.203	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.066	0.031	36.974	0.142	0.142	0.000	0.000	0.000	0.000
186	A	186	HIS	1	0.784	0.896	32.325	7.688	7.688	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.024	0.009	28.807	0.161	0.161	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.003	-0.012	32.661	-0.071	-0.071	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.031	0.014	32.835	-0.189	-0.189	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.070	-0.013	29.207	-0.214	-0.214	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.012	0.026	26.950	0.287	0.287	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.074	-0.059	27.905	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.032	0.010	23.281	0.094	0.094	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.885	-0.941	25.044	-9.546	-9.546	0.000	0.000	0.000	0.000
195	A	195	TRP	0	0.024	-0.002	21.663	-0.200	-0.200	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.028	-0.008	22.731	-0.299	-0.299	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.002	0.014	25.193	0.016	0.016	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.012	0.005	20.475	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.060	0.001	20.809	-0.334	-0.334	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.754	-0.847	22.026	-10.403	-10.403	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.019	-0.014	23.677	-0.222	-0.222	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.076	-0.053	26.200	0.075	0.075	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.815	0.893	18.846	12.349	12.349	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.018	0.006	21.854	-0.538	-0.538	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.017	-0.021	21.734	-0.348	-0.348	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.760	0.870	17.650	13.396	13.396	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.013	0.007	14.210	0.532	0.532	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.790	0.868	18.240	10.352	10.352	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.018	-0.013	19.256	-0.236	-0.236	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.790	-0.846	20.522	-10.631	-10.631	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.014	-0.005	17.729	0.238	0.238	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.038	0.024	18.989	0.181	0.181	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.089	0.050	20.703	0.241	0.241	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.710	0.799	23.982	9.976	9.976	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.013	0.002	19.511	0.167	0.167	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.918	-0.974	22.112	-10.887	-10.887	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.839	-0.878	25.260	-8.902	-8.902	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.052	-0.016	26.428	0.309	0.309	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.013	0.009	27.371	0.055	0.055	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.004	0.001	21.387	-0.116	-0.116	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.010	-0.017	22.147	-0.269	-0.269	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.034	0.006	18.034	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.850	-0.901	19.742	-11.043	-11.043	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.833	0.928	22.257	9.982	9.982	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.815	-0.871	20.797	-11.968	-11.968	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.006	-0.004	18.998	0.461	0.461	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.012	0.015	20.083	-0.484	-0.484	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.031	-0.001	19.128	0.333	0.333	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.012	-0.015	22.231	-0.169	-0.169	0.000	0.000	0.000	0.000
230	A	230	CYS	-1	-0.913	-0.834	24.519	-10.862	-10.862	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.029	-0.010	26.374	0.272	0.272	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.047	-0.060	25.322	0.210	0.210	0.000	0.000	0.000	0.000
233	A	233	HIS	1	0.915	0.960	17.957	12.826	12.826	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.875	0.910	21.008	11.083	11.083	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.830	0.862	20.946	9.224	9.224	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.079	0.004	21.075	-0.373	-0.373	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.001	0.005	17.571	-0.352	-0.352	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.008	0.013	16.195	-0.688	-0.688	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.003	-0.023	16.498	-0.518	-0.518	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.043	-0.045	12.804	0.254	0.254	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.001	0.007	10.632	-0.555	-0.555	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.011	0.004	12.248	-0.724	-0.724	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.030	0.018	14.224	-0.223	-0.223	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.869	0.933	9.931	19.192	19.192	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.045	-0.026	9.676	-0.932	-0.932	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.056	-0.024	10.746	-0.214	-0.214	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.009	0.006	11.369	0.422	0.422	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.051	-0.049	12.340	0.339	0.339	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.023	-0.002	14.084	-0.656	-0.656	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.820	0.898	15.434	11.569	11.569	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.002	0.006	14.846	0.533	0.533	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.832	0.920	16.630	12.529	12.529	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.020	0.008	18.660	0.351	0.351	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.056	-0.051	19.944	0.107	0.107	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.009	21.752	0.222	0.222	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.022	0.017	23.437	0.151	0.151	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.037	-0.029	25.103	0.174	0.174	0.000	0.000	0.000	0.000
258	A	258	TRP	0	-0.029	-0.012	27.601	0.103	0.103	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.012	0.005	30.083	0.273	0.273	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.789	-0.856	29.884	-9.152	-9.152	0.000	0.000	0.000	0.000
261	A	261	TRP	0	0.009	-0.015	31.025	0.176	0.176	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.041	0.032	33.200	0.215	0.215	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.068	-0.063	34.891	0.441	0.441	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.017	0.004	35.100	0.183	0.183	0.000	0.000	0.000	0.000
265	A	265	PRO	0	-0.015	-0.018	37.193	0.069	0.069	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.855	-0.931	37.639	-7.388	-7.388	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.070	-0.037	34.184	0.055	0.055	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.028	0.035	36.006	0.147	0.147	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.040	-0.034	36.366	-0.241	-0.241	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.851	-0.893	35.702	-7.642	-7.642	0.000	0.000	0.000	0.000
271	A	271	LEU	-1	-0.876	-0.931	37.433	-7.354	-7.354	0.000	0.000	0.000	0.000

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