FMO DATABASE

FMODB ID: Z9G9N

Calculation Name: 5IBX-H-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: 5IBX

Chain ID: H

ChEMBL ID:

UniProt ID: Q04JH4

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3032426.378255
FMO2-HF: Nuclear repulsion	2939090.826391
FMO2-HF: Total energy	-93335.551864
FMO2-MP2: Total energy	-93605.96923

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(H:2:SER)

Summations of interaction energy for fragment #1(H:2:SER)

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.
-230.418	-229.223	-0.016	-0.414	-0.764	0

Interaction energy analysis for fragmet #1(H:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.899

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].
3	H	4	LYS	1	0.918	0.973	3.847	29.268	30.452	-0.015	-0.407	-0.762
205	H	206	LYS	1	0.768	0.897	4.677	20.656	20.667	-0.001	-0.007	-0.002
4	H	5	PRO	0	0.050	0.034	6.108	2.407	2.407	0.000	0.000	0.000
5	H	6	PHE	0	-0.010	-0.008	8.775	1.537	1.537	0.000	0.000	0.000
6	H	7	ILE	0	-0.013	0.012	12.297	0.571	0.571	0.000	0.000	0.000
7	H	8	ALA	0	0.008	0.009	15.681	0.449	0.449	0.000	0.000	0.000
8	H	9	GLY	0	0.015	-0.013	18.587	0.315	0.315	0.000	0.000	0.000
9	H	10	ASN	0	0.018	0.003	22.038	0.569	0.569	0.000	0.000	0.000
10	H	11	TRP	0	0.017	-0.002	24.648	0.410	0.410	0.000	0.000	0.000
11	H	12	LYS	1	0.863	0.916	27.145	11.680	11.680	0.000	0.000	0.000
12	H	13	MET	0	0.000	0.010	29.845	0.076	0.076	0.000	0.000	0.000
13	H	14	ASN	0	-0.085	-0.058	31.806	0.570	0.570	0.000	0.000	0.000
14	H	15	LYS	1	0.861	0.942	30.021	9.801	9.801	0.000	0.000	0.000
15	H	16	ASN	0	0.026	0.031	34.463	0.075	0.075	0.000	0.000	0.000
16	H	17	PRO	0	0.072	0.013	34.658	-0.138	-0.138	0.000	0.000	0.000
17	H	18	GLU	-1	-0.874	-0.931	34.753	-8.395	-8.395	0.000	0.000	0.000
18	H	19	GLU	-1	-0.937	-0.969	34.468	-8.849	-8.849	0.000	0.000	0.000
19	H	20	ALA	0	-0.025	-0.013	30.893	-0.291	-0.291	0.000	0.000	0.000
20	H	21	LYS	1	0.862	0.934	30.312	8.245	8.245	0.000	0.000	0.000
21	H	22	ALA	0	0.037	0.020	31.166	-0.241	-0.241	0.000	0.000	0.000
22	H	23	PHE	0	-0.024	-0.011	24.964	-0.122	-0.122	0.000	0.000	0.000
23	H	24	VAL	0	0.011	-0.005	25.655	-0.363	-0.363	0.000	0.000	0.000
24	H	25	GLU	-1	-0.920	-0.975	26.911	-9.492	-9.492	0.000	0.000	0.000
25	H	26	ALA	0	-0.040	-0.001	28.884	-0.032	-0.032	0.000	0.000	0.000
26	H	27	VAL	0	0.002	-0.002	23.534	-0.179	-0.179	0.000	0.000	0.000
27	H	28	ALA	0	0.009	0.007	22.664	-0.509	-0.509	0.000	0.000	0.000
28	H	29	SER	0	-0.031	-0.024	22.104	-0.510	-0.510	0.000	0.000	0.000
29	H	30	LYS	1	0.799	0.898	22.566	11.085	11.085	0.000	0.000	0.000
30	H	31	LEU	0	-0.008	0.008	17.636	-0.395	-0.395	0.000	0.000	0.000
31	H	32	PRO	0	0.024	0.010	14.115	0.156	0.156	0.000	0.000	0.000
32	H	33	SER	0	0.010	0.006	12.007	0.045	0.045	0.000	0.000	0.000
33	H	34	SER	0	0.045	0.007	11.877	-1.440	-1.440	0.000	0.000	0.000
34	H	35	ASP	-1	-0.965	-0.981	7.748	-26.124	-26.124	0.000	0.000	0.000
35	H	36	LEU	0	-0.073	-0.026	6.756	-3.105	-3.105	0.000	0.000	0.000
36	H	37	VAL	0	0.008	0.000	8.762	-1.579	-1.579	0.000	0.000	0.000
37	H	38	GLU	-1	-0.819	-0.874	10.716	-23.377	-23.377	0.000	0.000	0.000
38	H	39	ALA	0	0.035	0.022	12.796	0.061	0.061	0.000	0.000	0.000
39	H	40	GLY	0	0.037	0.012	16.388	0.309	0.309	0.000	0.000	0.000
40	H	41	ILE	0	-0.037	-0.006	19.291	0.033	0.033	0.000	0.000	0.000
41	H	42	ALA	0	0.014	0.013	22.752	-0.093	-0.093	0.000	0.000	0.000
42	H	43	ALA	0	0.012	0.019	24.503	0.351	0.351	0.000	0.000	0.000
43	H	44	PRO	0	0.036	0.013	28.163	-0.076	-0.076	0.000	0.000	0.000
44	H	45	ALA	0	0.021	-0.002	31.645	-0.020	-0.020	0.000	0.000	0.000
45	H	46	LEU	0	-0.043	-0.020	32.837	0.119	0.119	0.000	0.000	0.000
46	H	47	ASP	-1	-0.790	-0.910	31.591	-9.393	-9.393	0.000	0.000	0.000
47	H	48	LEU	0	-0.006	0.005	27.313	-0.075	-0.075	0.000	0.000	0.000
48	H	49	THR	0	0.019	0.007	29.503	-0.230	-0.230	0.000	0.000	0.000
49	H	50	THR	0	-0.005	0.004	31.608	0.079	0.079	0.000	0.000	0.000
50	H	51	VAL	0	-0.005	-0.014	26.127	-0.077	-0.077	0.000	0.000	0.000
51	H	52	LEU	0	0.015	0.003	25.110	-0.231	-0.231	0.000	0.000	0.000
52	H	53	ALA	0	-0.067	-0.034	27.486	-0.127	-0.127	0.000	0.000	0.000
53	H	54	VAL	0	-0.037	-0.015	28.372	0.077	0.077	0.000	0.000	0.000
54	H	55	ALA	0	0.028	0.027	23.507	-0.149	-0.149	0.000	0.000	0.000
55	H	56	LYS	1	0.953	0.991	23.728	9.822	9.822	0.000	0.000	0.000
56	H	57	GLY	0	-0.016	-0.007	23.172	0.382	0.382	0.000	0.000	0.000
57	H	58	SER	0	-0.059	-0.026	21.343	-0.294	-0.294	0.000	0.000	0.000
58	H	59	ASN	0	0.005	-0.018	15.768	-0.690	-0.690	0.000	0.000	0.000
59	H	60	LEU	0	-0.030	-0.004	17.385	-0.762	-0.762	0.000	0.000	0.000
60	H	61	LYS	1	0.837	0.917	15.798	17.915	17.915	0.000	0.000	0.000
61	H	62	VAL	0	0.002	-0.002	19.354	0.356	0.356	0.000	0.000	0.000
62	H	63	ALA	0	0.023	0.006	21.125	-0.369	-0.369	0.000	0.000	0.000
63	H	64	ALA	0	0.030	0.017	23.064	0.558	0.558	0.000	0.000	0.000
64	H	65	GLN	0	-0.080	-0.069	25.111	-0.206	-0.206	0.000	0.000	0.000
65	H	66	ASN	0	0.033	0.020	27.196	-0.169	-0.169	0.000	0.000	0.000
66	H	67	CYS	0	-0.057	-0.019	27.541	-0.157	-0.157	0.000	0.000	0.000
67	H	68	TYR	0	0.022	0.022	29.424	-0.067	-0.067	0.000	0.000	0.000
68	H	69	PHE	0	0.022	-0.009	29.922	-0.390	-0.390	0.000	0.000	0.000
69	H	70	GLU	-1	-0.928	-0.948	30.945	-9.395	-9.395	0.000	0.000	0.000
70	H	71	ASN	0	0.011	0.012	31.381	-0.220	-0.220	0.000	0.000	0.000
71	H	72	ALA	0	0.020	0.014	33.758	0.032	0.032	0.000	0.000	0.000
72	H	73	GLY	0	0.022	0.007	37.445	0.031	0.031	0.000	0.000	0.000
73	H	74	ALA	0	-0.038	-0.008	40.691	0.019	0.019	0.000	0.000	0.000
74	H	75	PHE	0	0.030	0.009	38.118	0.053	0.053	0.000	0.000	0.000
75	H	76	THR	0	-0.004	-0.017	39.631	-0.147	-0.147	0.000	0.000	0.000
76	H	77	GLY	0	0.004	0.008	39.874	0.038	0.038	0.000	0.000	0.000
77	H	78	GLU	-1	-0.896	-0.938	34.166	-9.591	-9.591	0.000	0.000	0.000
78	H	79	THR	0	-0.049	-0.022	31.159	0.063	0.063	0.000	0.000	0.000
79	H	80	SER	0	0.002	-0.020	32.016	-0.378	-0.378	0.000	0.000	0.000
80	H	81	PRO	0	0.047	0.019	28.037	-0.131	-0.131	0.000	0.000	0.000
81	H	82	GLN	0	0.034	0.016	28.678	-0.146	-0.146	0.000	0.000	0.000
82	H	83	VAL	0	-0.024	-0.023	30.642	-0.067	-0.067	0.000	0.000	0.000
83	H	84	LEU	0	0.002	0.010	27.287	-0.044	-0.044	0.000	0.000	0.000
84	H	85	LYS	1	0.989	1.009	23.568	12.445	12.445	0.000	0.000	0.000
85	H	86	GLU	-1	-0.996	-0.990	27.292	-10.150	-10.150	0.000	0.000	0.000
86	H	87	ILE	0	-0.092	-0.049	28.864	0.114	0.114	0.000	0.000	0.000
87	H	88	GLY	0	-0.025	-0.005	26.071	0.009	0.009	0.000	0.000	0.000
88	H	89	THR	0	-0.065	-0.045	23.788	-0.320	-0.320	0.000	0.000	0.000
89	H	90	ASP	-1	-0.817	-0.892	18.822	-15.975	-15.975	0.000	0.000	0.000
90	H	91	TYR	0	-0.049	-0.061	14.328	-0.704	-0.704	0.000	0.000	0.000
91	H	92	VAL	0	-0.005	-0.020	20.717	0.903	0.903	0.000	0.000	0.000
92	H	93	VAL	0	-0.018	0.003	21.558	-0.617	-0.617	0.000	0.000	0.000
93	H	94	ILE	0	-0.014	-0.006	22.494	0.761	0.761	0.000	0.000	0.000
94	H	95	GLY	0	0.079	0.023	23.207	-0.519	-0.519	0.000	0.000	0.000
95	H	96	HIS	0	-0.029	-0.009	24.210	0.168	0.168	0.000	0.000	0.000
96	H	97	SER	0	-0.014	-0.042	25.798	0.654	0.654	0.000	0.000	0.000
97	H	98	GLU	-1	-0.807	-0.892	27.910	-10.360	-10.360	0.000	0.000	0.000
98	H	99	ARG	1	0.809	0.891	29.072	10.481	10.481	0.000	0.000	0.000
99	H	100	ARG	1	0.787	0.880	24.224	12.435	12.435	0.000	0.000	0.000
100	H	101	ASP	-1	-0.935	-0.954	31.016	-8.783	-8.783	0.000	0.000	0.000
101	H	102	TYR	0	-0.027	-0.022	33.884	0.163	0.163	0.000	0.000	0.000
102	H	103	PHE	0	-0.074	-0.044	33.418	0.248	0.248	0.000	0.000	0.000
103	H	104	HIS	0	-0.026	-0.001	35.063	0.030	0.030	0.000	0.000	0.000
104	H	105	GLU	-1	-0.799	-0.865	29.813	-10.638	-10.638	0.000	0.000	0.000
105	H	106	THR	0	0.000	-0.030	30.940	-0.264	-0.264	0.000	0.000	0.000
106	H	107	ASP	-1	-0.813	-0.920	26.856	-11.886	-11.886	0.000	0.000	0.000
107	H	108	GLU	-1	-0.891	-0.930	27.508	-9.908	-9.908	0.000	0.000	0.000
108	H	109	ASP	-1	-0.801	-0.883	29.503	-9.945	-9.945	0.000	0.000	0.000
109	H	110	ILE	0	-0.023	-0.010	23.772	-0.288	-0.288	0.000	0.000	0.000
110	H	111	ASN	0	-0.021	0.002	24.823	-0.151	-0.151	0.000	0.000	0.000
111	H	112	LYS	1	0.845	0.920	25.780	9.588	9.588	0.000	0.000	0.000
112	H	113	LYS	1	0.816	0.896	26.417	10.705	10.705	0.000	0.000	0.000
113	H	114	ALA	0	0.034	0.016	21.500	-0.241	-0.241	0.000	0.000	0.000
114	H	115	LYS	1	0.805	0.893	22.771	12.032	12.032	0.000	0.000	0.000
115	H	116	ALA	0	0.026	0.019	24.682	-0.043	-0.043	0.000	0.000	0.000
116	H	117	ILE	0	-0.013	-0.002	21.558	0.196	0.196	0.000	0.000	0.000
117	H	118	PHE	0	0.017	0.002	16.582	-0.082	-0.082	0.000	0.000	0.000
118	H	119	ALA	0	-0.064	-0.021	22.286	0.038	0.038	0.000	0.000	0.000
119	H	120	ASN	0	-0.079	-0.059	25.638	0.675	0.675	0.000	0.000	0.000
120	H	121	GLY	0	-0.023	-0.016	22.379	0.060	0.060	0.000	0.000	0.000
121	H	122	MET	0	-0.060	-0.014	21.060	-0.039	-0.039	0.000	0.000	0.000
122	H	123	LEU	0	0.007	0.004	14.742	-0.323	-0.323	0.000	0.000	0.000
123	H	124	PRO	0	-0.016	-0.003	17.637	0.565	0.565	0.000	0.000	0.000
124	H	125	ILE	0	-0.004	-0.009	17.209	-1.108	-1.108	0.000	0.000	0.000
125	H	126	ILE	0	0.006	-0.007	18.052	1.122	1.122	0.000	0.000	0.000
126	H	127	CYS	0	-0.057	-0.010	18.991	-0.748	-0.748	0.000	0.000	0.000
127	H	128	CYS	0	-0.029	0.000	19.530	0.323	0.323	0.000	0.000	0.000
128	H	129	GLY	0	0.070	0.020	22.005	-0.427	-0.427	0.000	0.000	0.000
129	H	130	GLU	-1	-0.783	-0.873	24.150	-12.332	-12.332	0.000	0.000	0.000
130	H	131	SER	0	0.044	0.028	27.034	0.033	0.033	0.000	0.000	0.000
131	H	132	LEU	0	0.021	-0.011	30.477	-0.097	-0.097	0.000	0.000	0.000
132	H	133	GLU	-1	-0.961	-0.969	32.364	-8.687	-8.687	0.000	0.000	0.000
133	H	134	THR	0	-0.003	-0.018	28.869	0.051	0.051	0.000	0.000	0.000
134	H	135	TYR	0	-0.056	-0.022	26.513	-0.011	-0.011	0.000	0.000	0.000
135	H	136	GLU	-1	-0.895	-0.956	29.872	-9.392	-9.392	0.000	0.000	0.000
136	H	137	ALA	0	-0.072	-0.026	33.265	0.181	0.181	0.000	0.000	0.000
137	H	138	GLY	0	-0.015	-0.009	30.001	0.031	0.031	0.000	0.000	0.000
138	H	139	LYS	1	0.856	0.918	28.877	9.617	9.617	0.000	0.000	0.000
139	H	140	ALA	0	0.027	0.011	24.836	-0.210	-0.210	0.000	0.000	0.000
140	H	141	ALA	0	0.024	0.001	22.490	-0.297	-0.297	0.000	0.000	0.000
141	H	142	GLU	-1	-0.874	-0.923	23.169	-10.905	-10.905	0.000	0.000	0.000
142	H	143	PHE	0	-0.023	-0.009	25.498	-0.111	-0.111	0.000	0.000	0.000
143	H	144	VAL	0	0.019	0.006	20.130	-0.082	-0.082	0.000	0.000	0.000
144	H	145	GLY	0	0.041	0.018	20.825	-0.520	-0.520	0.000	0.000	0.000
145	H	146	ALA	0	-0.006	-0.004	21.890	-0.200	-0.200	0.000	0.000	0.000
146	H	147	GLN	0	0.032	0.017	23.372	-0.394	-0.394	0.000	0.000	0.000
147	H	148	VAL	0	-0.013	0.002	17.336	-0.139	-0.139	0.000	0.000	0.000
148	H	149	SER	0	0.007	-0.025	20.512	-0.126	-0.126	0.000	0.000	0.000
149	H	150	ALA	0	-0.050	-0.023	22.046	0.127	0.127	0.000	0.000	0.000
150	H	151	ALA	0	0.003	0.002	21.735	0.236	0.236	0.000	0.000	0.000
151	H	152	LEU	0	0.002	0.001	16.789	-0.160	-0.160	0.000	0.000	0.000
152	H	153	ALA	0	0.013	0.017	20.880	-0.084	-0.084	0.000	0.000	0.000
153	H	154	GLY	0	0.002	-0.004	23.052	0.560	0.560	0.000	0.000	0.000
154	H	155	LEU	0	-0.007	0.016	19.048	0.346	0.346	0.000	0.000	0.000
155	H	156	THR	0	-0.050	-0.054	18.191	0.008	0.008	0.000	0.000	0.000
156	H	157	ALA	0	0.062	0.025	14.914	-0.611	-0.611	0.000	0.000	0.000
157	H	158	GLU	-1	-0.875	-0.932	13.669	-20.206	-20.206	0.000	0.000	0.000
158	H	159	GLN	0	0.017	0.017	13.986	-0.952	-0.952	0.000	0.000	0.000
159	H	160	VAL	0	0.028	0.031	13.826	-0.591	-0.591	0.000	0.000	0.000
160	H	161	ALA	0	-0.032	-0.020	9.937	-1.345	-1.345	0.000	0.000	0.000
161	H	162	ALA	0	-0.038	-0.017	10.158	-2.702	-2.702	0.000	0.000	0.000
162	H	163	SER	0	-0.035	-0.030	12.502	1.334	1.334	0.000	0.000	0.000
163	H	164	VAL	0	-0.060	-0.017	12.388	-2.199	-2.199	0.000	0.000	0.000
164	H	165	ILE	0	0.005	0.011	13.839	1.640	1.640	0.000	0.000	0.000
165	H	166	ALA	0	0.018	0.005	15.005	-1.004	-1.004	0.000	0.000	0.000
166	H	167	TYR	0	-0.007	-0.035	17.561	0.716	0.716	0.000	0.000	0.000
167	H	168	GLU	-1	-0.776	-0.868	19.198	-12.808	-12.808	0.000	0.000	0.000
168	H	169	PRO	0	-0.020	0.010	21.887	0.435	0.435	0.000	0.000	0.000
169	H	170	ILE	0	0.029	0.002	24.583	0.451	0.451	0.000	0.000	0.000
170	H	171	TRP	0	-0.043	-0.023	24.430	0.628	0.628	0.000	0.000	0.000
171	H	172	ALA	0	-0.030	-0.023	26.878	0.386	0.386	0.000	0.000	0.000
172	H	173	ILE	0	-0.004	0.015	28.783	0.056	0.056	0.000	0.000	0.000
173	H	174	GLY	0	-0.023	0.000	30.716	0.284	0.284	0.000	0.000	0.000
174	H	175	THR	0	0.027	-0.017	33.329	-0.124	-0.124	0.000	0.000	0.000
175	H	176	GLY	0	-0.045	-0.010	34.601	0.030	0.030	0.000	0.000	0.000
176	H	177	LYS	1	0.907	0.976	30.372	9.302	9.302	0.000	0.000	0.000
177	H	178	SER	0	-0.024	-0.026	28.514	0.088	0.088	0.000	0.000	0.000
178	H	179	ALA	0	-0.019	0.011	23.750	0.003	0.003	0.000	0.000	0.000
179	H	180	SER	0	-0.016	-0.023	23.007	-0.103	-0.103	0.000	0.000	0.000
180	H	181	GLN	0	0.058	-0.001	18.202	0.016	0.016	0.000	0.000	0.000
181	H	182	ASP	-1	-0.892	-0.933	18.191	-15.351	-15.351	0.000	0.000	0.000
182	H	183	ASP	-1	-0.867	-0.931	19.480	-13.409	-13.409	0.000	0.000	0.000
183	H	184	ALA	0	0.005	0.007	16.828	-0.329	-0.329	0.000	0.000	0.000
184	H	185	GLN	0	0.044	-0.001	12.364	-1.576	-1.576	0.000	0.000	0.000
185	H	186	LYS	1	0.856	0.935	15.148	12.874	12.874	0.000	0.000	0.000
186	H	187	MET	0	-0.026	-0.010	17.427	-0.163	-0.163	0.000	0.000	0.000
187	H	188	CYS	0	-0.027	-0.014	12.927	0.141	0.141	0.000	0.000	0.000
188	H	189	LYS	1	0.870	0.927	12.868	20.815	20.815	0.000	0.000	0.000
189	H	190	VAL	0	-0.025	-0.007	13.964	-0.019	-0.019	0.000	0.000	0.000
190	H	191	VAL	0	0.011	0.001	14.246	0.229	0.229	0.000	0.000	0.000
191	H	192	ARG	1	0.737	0.841	8.077	32.627	32.627	0.000	0.000	0.000
192	H	193	ASP	-1	-0.839	-0.918	12.815	-21.057	-21.057	0.000	0.000	0.000
193	H	194	VAL	0	-0.018	0.000	15.195	0.666	0.666	0.000	0.000	0.000
194	H	195	VAL	0	0.016	0.012	13.008	0.428	0.428	0.000	0.000	0.000
195	H	196	ALA	0	-0.049	-0.025	13.204	-0.072	-0.072	0.000	0.000	0.000
196	H	197	ALA	0	-0.073	-0.028	14.715	0.511	0.511	0.000	0.000	0.000
197	H	198	ASP	-1	-0.851	-0.905	18.372	-14.473	-14.473	0.000	0.000	0.000
198	H	199	PHE	0	-0.069	-0.045	15.400	0.446	0.446	0.000	0.000	0.000
199	H	200	GLY	0	0.033	0.034	15.288	-0.593	-0.593	0.000	0.000	0.000
200	H	201	GLN	0	-0.021	-0.045	9.765	1.109	1.109	0.000	0.000	0.000
201	H	202	GLU	-1	-0.904	-0.952	9.406	-29.266	-29.266	0.000	0.000	0.000
202	H	203	VAL	0	-0.019	-0.008	9.021	-3.065	-3.065	0.000	0.000	0.000
203	H	204	ALA	0	0.032	0.021	9.826	-1.977	-1.977	0.000	0.000	0.000
204	H	205	ASP	-1	-0.860	-0.923	5.585	-37.851	-37.851	0.000	0.000	0.000
206	H	207	VAL	0	0.047	0.036	6.676	-1.406	-1.406	0.000	0.000	0.000
207	H	208	ARG	1	0.797	0.884	7.694	27.390	27.390	0.000	0.000	0.000
208	H	209	VAL	0	-0.006	-0.006	9.682	3.025	3.025	0.000	0.000	0.000
209	H	210	GLN	0	-0.043	-0.031	11.976	0.003	0.003	0.000	0.000	0.000
210	H	211	TYR	0	0.046	0.007	14.440	1.231	1.231	0.000	0.000	0.000
211	H	212	GLY	0	0.034	0.015	17.099	0.060	0.060	0.000	0.000	0.000
212	H	213	GLY	0	0.007	-0.003	20.585	0.831	0.831	0.000	0.000	0.000
213	H	214	SER	0	-0.050	-0.028	21.918	-0.208	-0.208	0.000	0.000	0.000
214	H	215	VAL	0	-0.049	-0.013	19.226	0.423	0.423	0.000	0.000	0.000
215	H	216	LYS	1	0.843	0.912	22.296	11.657	11.657	0.000	0.000	0.000
216	H	217	PRO	0	0.090	0.025	21.481	-0.462	-0.462	0.000	0.000	0.000
217	H	218	GLU	-1	-0.823	-0.894	20.643	-12.469	-12.469	0.000	0.000	0.000
218	H	219	ASN	0	-0.036	-0.021	20.994	-0.043	-0.043	0.000	0.000	0.000
219	H	220	VAL	0	0.023	0.016	15.720	-0.604	-0.604	0.000	0.000	0.000
220	H	221	ALA	0	0.048	0.014	15.027	-1.099	-1.099	0.000	0.000	0.000
221	H	222	SER	0	-0.061	-0.008	14.921	-0.515	-0.515	0.000	0.000	0.000
222	H	223	TYR	0	0.022	-0.012	15.832	-0.403	-0.403	0.000	0.000	0.000
223	H	224	MET	0	-0.022	-0.001	9.941	-0.471	-0.471	0.000	0.000	0.000
224	H	225	ALA	0	-0.017	0.010	10.386	-2.132	-2.132	0.000	0.000	0.000
225	H	226	CYS	0	-0.069	-0.019	11.776	0.280	0.280	0.000	0.000	0.000
226	H	227	PRO	0	0.005	-0.001	8.702	-1.485	-1.485	0.000	0.000	0.000
227	H	228	ASP	-1	-0.816	-0.893	7.762	-31.959	-31.959	0.000	0.000	0.000
228	H	229	VAL	0	-0.010	-0.009	9.947	1.043	1.043	0.000	0.000	0.000
229	H	230	ASP	-1	-0.723	-0.818	7.113	-40.361	-40.361	0.000	0.000	0.000
230	H	231	GLY	0	0.025	-0.015	9.298	-0.347	-0.347	0.000	0.000	0.000
231	H	232	ALA	0	-0.031	-0.011	12.396	0.772	0.772	0.000	0.000	0.000
232	H	233	LEU	0	0.002	0.014	16.208	0.056	0.056	0.000	0.000	0.000
233	H	234	VAL	0	0.001	0.000	19.089	0.688	0.688	0.000	0.000	0.000
234	H	235	GLY	0	0.079	0.042	21.658	0.319	0.319	0.000	0.000	0.000
235	H	236	GLY	0	0.038	0.010	25.473	-0.043	-0.043	0.000	0.000	0.000
236	H	237	ALA	0	0.005	0.006	24.357	0.233	0.233	0.000	0.000	0.000
237	H	238	SER	0	0.005	0.014	23.419	-0.147	-0.147	0.000	0.000	0.000
238	H	239	LEU	0	-0.022	0.004	25.168	0.090	0.090	0.000	0.000	0.000
239	H	240	GLU	-1	-0.832	-0.903	28.284	-10.190	-10.190	0.000	0.000	0.000
240	H	241	ALA	0	0.032	0.019	26.929	-0.430	-0.430	0.000	0.000	0.000
241	H	242	GLU	-1	-0.857	-0.948	25.563	-11.579	-11.579	0.000	0.000	0.000
242	H	243	SER	0	-0.067	-0.049	25.099	-0.424	-0.424	0.000	0.000	0.000
243	H	244	PHE	0	-0.011	-0.020	20.117	-0.520	-0.520	0.000	0.000	0.000
244	H	245	LEU	0	-0.019	-0.006	21.163	-0.770	-0.770	0.000	0.000	0.000
245	H	246	ALA	0	0.052	0.034	20.297	-0.678	-0.678	0.000	0.000	0.000
246	H	247	LEU	0	-0.087	-0.040	18.716	-0.466	-0.466	0.000	0.000	0.000
247	H	248	LEU	0	-0.018	-0.028	15.949	-1.269	-1.269	0.000	0.000	0.000
248	H	249	ASP	-1	-0.901	-0.963	15.872	-14.952	-14.952	0.000	0.000	0.000
249	H	250	PHE	0	-0.077	-0.045	10.241	0.014	0.014	0.000	0.000	0.000
250	H	251	VAL	0	-0.065	-0.022	10.815	-1.211	-1.211	0.000	0.000	0.000
251	H	252	LYS	0	-0.010	0.027	13.175	-2.276	-2.276	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:SER)