FMO DATABASE

FMODB ID: 7Y7NK

Calculation Name: 1UB7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

Ligand 3-letter code: CSO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UB7

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SI99

Base Structure: X-ray

Registration Date: 2025-10-03

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4689174.901154
FMO2-HF: Nuclear repulsion	4569888.944385
FMO2-HF: Total energy	-119285.956769
FMO2-MP2: Total energy	-119639.106523

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:SER)

Summations of interaction energy for fragment #1(A: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.
-260.339	-259.187	43.355	-20.747	-23.758	-0.16

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.763 / q_NPA : 0.856

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	-0.046	-0.007	3.867	0.844	2.728	-0.018	-0.983	-0.884	-0.001
117	A	118	ALA	0	-0.016	0.003	5.183	-4.810	-4.788	-0.001	-0.001	-0.020	0.000
120	A	121	HIS	0	0.031	0.033	1.847	-35.252	-42.287	21.383	-7.095	-7.254	-0.028
121	A	122	ALA	0	-0.010	-0.009	2.889	-4.244	-5.511	0.060	1.847	-0.639	0.000
123	A	124	VAL	0	-0.001	0.010	2.582	-0.501	0.243	1.120	-0.588	-1.275	-0.002
124	A	125	GLU	-1	-0.836	-0.913	1.715	-118.875	-119.572	15.692	-8.883	-6.111	-0.108
125	A	126	ALA	0	-0.048	-0.016	5.021	5.210	5.210	-0.001	-0.006	0.006	0.000
163	A	164	VAL	0	-0.007	-0.002	2.495	-2.436	-1.562	0.951	-0.557	-1.268	0.002
164	A	165	GLY	0	0.088	0.026	3.241	3.824	4.593	0.037	-0.320	-0.486	-0.002
165	A	166	LYS	1	0.827	0.902	2.478	36.275	38.645	3.189	-2.612	-2.946	-0.032
166	A	167	VAL	0	-0.001	0.013	2.896	3.555	3.967	0.159	-0.110	-0.462	-0.002
167	A	168	ARG	1	0.753	0.840	5.045	24.440	24.523	-0.001	-0.001	-0.080	0.000
171	A	172	GLY	0	0.030	0.007	3.777	-8.566	-8.382	-0.001	-0.067	-0.116	0.000
172	A	173	PHE	0	-0.070	-0.053	2.610	9.076	11.717	0.788	-1.338	-2.092	0.013
173	A	174	ARG	1	0.849	0.935	4.428	21.454	21.547	-0.001	-0.025	-0.066	0.000
175	A	176	PHE	0	0.035	0.011	4.469	-0.091	-0.016	-0.001	-0.008	-0.065	0.000
4	A	5	LEU	0	0.003	0.007	6.004	1.719	1.719	0.000	0.000	0.000	0.000
5	A	6	ALA	0	-0.038	-0.017	8.541	2.649	2.649	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.013	-0.004	10.810	-1.337	-1.337	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.008	0.003	13.436	0.979	0.979	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.028	-0.024	16.572	-0.558	-0.558	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.053	-0.038	19.329	0.430	0.430	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.018	0.006	22.905	-0.241	-0.241	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.007	0.021	25.694	0.150	0.150	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.940	-0.955	29.088	-8.793	-8.793	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.947	0.978	32.002	8.170	8.170	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.018	0.000	33.131	-0.234	-0.234	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.023	0.010	34.193	0.166	0.166	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.022	-0.013	35.141	-0.193	-0.193	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.017	-0.039	36.695	-0.095	-0.095	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.043	0.034	38.978	0.110	0.110	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.868	-0.907	39.355	-7.557	-7.557	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.006	-0.026	35.641	0.032	0.032	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.857	-0.930	41.427	-6.931	-6.931	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.049	-0.013	44.454	0.173	0.173	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.122	-0.071	40.268	0.095	0.095	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.041	-0.007	40.775	0.036	0.036	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.842	-0.896	44.890	-6.525	-6.525	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.056	-0.042	41.217	-0.182	-0.182	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.042	0.024	43.142	0.049	0.049	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.802	-0.917	39.619	-8.032	-8.032	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.929	-0.953	39.849	-7.191	-7.191	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.022	0.007	40.450	-0.182	-0.182	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.020	0.019	35.500	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.036	0.034	35.892	-0.324	-0.324	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.039	-0.046	36.010	-0.230	-0.230	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.909	0.976	36.413	7.738	7.738	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.038	-0.048	32.134	-0.285	-0.285	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.000	0.003	31.368	-0.383	-0.383	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.060	-0.006	30.258	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.942	0.978	32.644	9.239	9.239	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.962	-0.990	32.575	-8.623	-8.623	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.811	0.896	30.050	8.636	8.636	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.879	0.940	28.407	10.173	10.173	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.003	-0.008	29.996	-0.181	-0.181	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.000	-0.017	29.309	0.083	0.083	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.008	0.000	31.088	0.310	0.310	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.980	-0.996	33.393	-7.795	-7.795	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.931	-0.984	34.592	-8.693	-8.693	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.811	-0.863	28.783	-10.449	-10.449	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.026	-0.028	28.533	0.108	0.108	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.010	-0.029	22.370	-0.185	-0.185	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.029	-0.045	23.009	-0.562	-0.562	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.813	-0.900	23.159	-10.875	-10.875	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.074	-0.029	23.304	-0.219	-0.219	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.018	-0.001	19.124	-0.532	-0.532	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.017	-0.022	19.500	-0.609	-0.609	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.954	0.975	21.143	10.223	10.223	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.023	0.002	18.207	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.006	-0.004	15.693	-0.787	-0.787	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.850	-0.912	17.869	-12.036	-12.036	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.805	-0.888	19.815	-14.213	-14.213	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.023	-0.003	12.287	-0.163	-0.163	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.002	-0.005	16.730	-0.307	-0.307	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.851	0.933	18.458	12.347	12.347	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.753	0.852	17.249	16.197	16.197	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.000	0.005	14.301	-0.134	-0.134	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.025	0.007	16.465	-0.373	-0.373	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.024	0.011	17.316	-0.379	-0.379	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.001	0.002	12.338	-0.569	-0.569	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.001	-0.011	11.846	-1.503	-1.503	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.940	-0.957	13.728	-17.283	-17.283	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.009	-0.001	12.082	-1.391	-1.391	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.053	-0.013	9.825	-2.095	-2.095	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.830	-0.907	10.638	-21.393	-21.393	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.031	-0.015	10.392	0.997	0.997	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.002	-0.006	11.303	-1.038	-1.038	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.006	0.000	9.713	0.542	0.542	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.009	0.011	13.512	-0.403	-0.403	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.010	0.006	14.402	0.579	0.579	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.003	0.000	16.311	0.494	0.494	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.091	-0.078	20.110	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.028	-0.020	23.301	0.563	0.563	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.036	0.043	23.096	0.013	0.013	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.786	-0.872	24.704	-10.768	-10.768	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.030	-0.010	26.791	0.494	0.494	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.032	-0.023	26.624	-0.329	-0.329	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.013	-0.002	26.506	-0.280	-0.280	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.017	-0.012	25.470	0.406	0.406	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.836	-0.920	20.345	-13.633	-13.633	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.003	-0.043	20.800	0.267	0.267	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.027	-0.020	16.792	-0.126	-0.126	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.011	0.008	18.642	-0.254	-0.254	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.016	0.004	20.928	0.225	0.225	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.013	-0.009	16.859	0.159	0.159	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.039	-0.036	17.864	0.254	0.254	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.015	0.001	19.047	0.137	0.137	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.793	0.894	21.794	12.240	12.240	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.051	-0.030	18.639	0.286	0.286	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.005	0.013	20.191	-0.244	-0.244	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.006	0.003	14.879	-0.193	-0.193	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.931	0.965	17.668	15.016	15.016	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.006	0.004	14.577	-0.648	-0.648	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.019	-0.006	11.799	1.183	1.183	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.017	-0.005	15.184	-0.883	-0.883	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.004	0.001	12.103	0.457	0.457	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.713	-0.837	16.528	-14.527	-14.527	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.074	-0.042	13.143	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.020	0.013	17.159	0.054	0.054	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.007	-0.012	16.954	0.046	0.046	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.055	0.026	18.922	-0.200	-0.200	0.000	0.000	0.000	0.000
109	A	110	CYS	0	-0.037	-0.013	19.263	-0.257	-0.257	0.000	0.000	0.000	0.000
110	A	111	PRO	0	-0.032	-0.016	16.350	-0.589	-0.589	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.044	0.034	14.546	-1.271	-1.271	0.000	0.000	0.000	0.000
112	A	113	TRP	0	0.047	-0.008	11.261	-1.157	-1.157	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.025	-0.004	10.405	-1.595	-1.595	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.020	-0.018	9.617	-2.153	-2.153	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.020	0.012	10.038	-1.321	-1.321	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.010	0.001	6.579	-2.028	-2.028	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.011	-0.011	6.187	-3.727	-3.727	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.018	0.008	5.742	-1.190	-1.190	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.007	-0.009	6.194	1.261	1.261	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.023	-0.004	7.188	3.505	3.505	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.052	-0.026	8.871	2.841	2.841	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.018	-0.010	8.041	2.286	2.286	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.035	-0.004	7.296	-4.110	-4.110	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.865	0.914	5.906	19.979	19.979	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.010	-0.005	6.352	2.760	2.760	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.021	0.003	7.693	-1.171	-1.171	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.033	0.017	8.582	1.127	1.127	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.019	-0.002	10.592	0.222	0.222	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.012	0.006	14.199	-0.247	-0.247	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.018	-0.008	16.316	0.285	0.285	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.731	-0.810	20.002	-12.792	-12.792	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.064	0.036	23.269	0.164	0.164	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.009	0.001	25.207	0.318	0.318	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.060	-0.072	28.480	0.364	0.364	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.865	0.954	30.520	9.655	9.655	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.001	-0.014	28.303	0.260	0.260	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.072	-0.003	32.245	0.161	0.161	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.868	-0.945	33.696	-7.462	-7.462	0.000	0.000	0.000	0.000
145	A	146	TRP	0	0.048	0.012	33.930	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	147	ASN	0	0.005	0.009	38.895	0.152	0.152	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.876	-0.941	38.007	-7.915	-7.915	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.853	0.900	38.350	6.782	6.782	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.082	-0.033	36.676	-0.115	-0.115	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.039	-0.021	33.466	-0.265	-0.265	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.031	0.014	33.642	-0.266	-0.266	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.025	0.017	34.935	-0.120	-0.120	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.047	-0.013	30.426	-0.182	-0.182	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.042	-0.030	27.231	-0.353	-0.353	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.045	0.027	27.614	0.360	0.360	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.791	-0.846	26.268	-10.544	-10.544	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.001	-0.019	23.422	0.077	0.077	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.007	0.003	20.024	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.012	-0.015	16.920	0.280	0.280	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.008	-0.005	13.798	-0.277	-0.277	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.051	0.017	9.312	0.268	0.268	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.026	0.007	7.583	-0.126	-0.126	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.876	-0.943	7.119	-36.780	-36.780	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.023	-0.011	8.199	2.513	2.513	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.078	-0.026	7.102	3.197	3.197	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.039	-0.041	7.285	2.178	2.178	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.038	-0.004	9.988	1.276	1.276	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.004	-0.003	10.523	-0.182	-0.182	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.015	0.009	14.603	0.363	0.363	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.026	0.005	18.250	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.841	-0.889	21.238	-10.853	-10.853	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.035	0.023	25.058	0.200	0.200	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.072	-0.062	27.199	0.472	0.472	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.021	-0.005	28.497	0.377	0.377	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.013	0.020	28.276	0.028	0.028	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.853	0.907	29.214	9.175	9.175	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.832	-0.908	29.906	-8.854	-8.854	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.048	-0.035	26.168	0.011	0.011	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.035	0.002	28.490	-0.269	-0.269	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.036	-0.001	29.833	0.329	0.329	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.005	0.015	30.543	-0.208	-0.208	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.011	0.002	29.037	-0.070	-0.070	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.038	0.029	31.606	0.242	0.242	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.016	0.001	33.097	0.257	0.257	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.034	0.008	34.777	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.908	0.951	35.142	8.501	8.501	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.048	0.027	30.989	-0.191	-0.191	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.039	-0.040	30.855	0.291	0.291	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.819	-0.880	34.179	-8.626	-8.626	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.005	0.004	36.235	0.229	0.229	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.055	-0.041	35.691	0.236	0.236	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.021	-0.011	36.855	-0.215	-0.215	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.024	-0.012	32.386	-0.178	-0.178	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.931	0.973	36.857	7.711	7.711	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.000	-0.012	36.246	-0.222	-0.222	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.868	0.936	35.118	8.409	8.409	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.018	0.026	29.242	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.004	0.017	32.828	0.214	0.214	0.000	0.000	0.000	0.000
208	A	209	MET	0	0.041	-0.001	28.681	-0.339	-0.339	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.017	-0.010	32.791	0.414	0.414	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.008	-0.012	32.102	-0.162	-0.162	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.905	0.963	32.576	8.197	8.197	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.773	-0.867	32.580	-8.929	-8.929	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.029	0.017	27.339	-0.312	-0.312	0.000	0.000	0.000	0.000
214	A	215	PHE	0	0.024	0.012	28.143	-0.414	-0.414	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.786	0.872	29.268	8.549	8.549	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.007	-0.008	22.701	-0.109	-0.109	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.032	0.025	24.619	-0.355	-0.355	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.044	0.015	24.577	-0.432	-0.432	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.875	0.946	26.358	9.768	9.768	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.004	0.020	21.039	-0.316	-0.316	0.000	0.000	0.000	0.000
221	A	222	MET	0	0.016	0.011	20.470	-0.496	-0.496	0.000	0.000	0.000	0.000
222	A	223	ASN	0	0.045	0.030	20.532	-0.550	-0.550	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.026	-0.027	21.602	-0.182	-0.182	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.025	0.007	16.958	-0.425	-0.425	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.004	-0.020	16.784	-1.271	-1.271	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.012	0.000	17.458	-0.703	-0.703	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.850	-0.917	16.815	-18.102	-18.102	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.007	-0.005	13.118	-0.932	-0.932	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.002	0.013	13.357	-1.656	-1.656	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.895	-0.941	15.216	-17.154	-17.154	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.764	0.875	12.188	20.755	20.755	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.029	0.003	10.939	-1.874	-1.874	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.005	0.008	11.901	-1.108	-1.108	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.088	-0.044	12.922	-0.244	-0.244	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.005	-0.018	16.290	0.905	0.905	0.000	0.000	0.000	0.000
236	A	237	PRO	0	0.030	-0.015	18.777	-0.749	-0.749	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.920	-0.965	20.704	-13.503	-13.503	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.859	-0.890	16.812	-16.814	-16.814	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.056	-0.016	15.062	-0.936	-0.936	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.864	0.942	17.237	16.656	16.656	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.042	-0.033	17.722	1.055	1.055	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.043	0.022	17.105	-1.303	-1.303	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.005	-0.019	15.688	0.979	0.979	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.008	0.004	16.974	-0.713	-0.713	0.000	0.000	0.000	0.000
245	A	246	HIS	0	0.007	-0.003	19.370	-0.076	-0.076	0.000	0.000	0.000	0.000
246	A	247	GLN	0	-0.008	-0.001	20.361	1.167	1.167	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.015	-0.017	23.412	0.439	0.439	0.000	0.000	0.000	0.000
248	A	249	ASN	0	0.007	-0.024	25.665	0.449	0.449	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.034	0.027	27.798	-0.258	-0.258	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.881	0.930	29.351	8.998	8.998	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.038	-0.006	25.687	0.004	0.004	0.000	0.000	0.000	0.000
252	A	253	ILE	0	0.004	0.005	24.058	-0.238	-0.238	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.855	-0.920	26.268	-10.072	-10.072	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.030	0.014	29.286	-0.077	-0.077	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.044	-0.030	24.169	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.822	0.902	25.519	10.358	10.358	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.928	-0.965	26.460	-9.639	-9.639	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.859	0.931	27.493	10.652	10.652	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.011	0.006	22.031	-0.210	-0.210	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.004	0.016	25.701	-0.200	-0.200	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.026	-0.006	22.580	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.022	0.017	26.412	0.365	0.365	0.000	0.000	0.000	0.000
263	A	264	TRP	0	0.062	-0.008	26.470	-0.620	-0.620	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.929	-0.954	26.213	-11.543	-11.543	0.000	0.000	0.000	0.000
265	A	266	ARG	1	0.869	0.945	21.269	13.609	13.609	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.008	0.003	21.857	-0.701	-0.701	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.002	0.010	19.888	0.443	0.443	0.000	0.000	0.000	0.000
268	A	269	VAL	0	-0.031	-0.033	21.912	0.095	0.095	0.000	0.000	0.000	0.000
269	A	270	ASN	0	-0.025	-0.008	21.726	0.201	0.201	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.050	0.033	25.676	0.247	0.247	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.901	-0.962	27.130	-10.077	-10.077	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.807	0.875	25.705	11.557	11.557	0.000	0.000	0.000	0.000
273	A	274	TYR	0	-0.033	-0.039	24.149	0.230	0.230	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.059	0.037	27.660	0.088	0.088	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.040	-0.021	24.649	-0.862	-0.862	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.045	0.020	22.564	0.019	0.019	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.020	-0.052	21.879	-0.538	-0.538	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.059	-0.046	16.836	-0.265	-0.265	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.030	0.027	16.770	-0.949	-0.949	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.016	0.009	18.750	-0.310	-0.310	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.032	0.002	13.938	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	283	PRO	0	0.019	0.015	13.945	-0.228	-0.228	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.019	0.015	15.502	0.136	0.136	0.000	0.000	0.000	0.000
284	A	285	ALA	0	-0.037	-0.020	18.468	0.284	0.284	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.018	-0.013	12.280	0.048	0.048	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.839	0.921	16.447	13.719	13.719	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.722	-0.820	18.361	-12.029	-12.029	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.024	-0.011	18.198	0.419	0.419	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.007	-0.005	15.327	0.060	0.060	0.000	0.000	0.000	0.000
290	A	291	ASP	-1	-0.814	-0.873	18.652	-14.256	-14.256	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.049	-0.016	21.826	0.565	0.565	0.000	0.000	0.000	0.000
292	A	293	GLY	0	-0.001	0.005	21.156	0.364	0.364	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.789	0.873	21.220	13.328	13.328	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.005	0.007	14.651	-0.263	-0.263	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.860	0.921	16.890	14.816	14.816	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.804	-0.886	12.411	-24.792	-24.792	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.008	0.005	12.529	1.296	1.296	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.834	-0.897	13.541	-17.019	-17.019	0.000	0.000	0.000	0.000
299	A	300	HIS	0	0.035	0.032	12.530	-3.621	-3.621	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.004	-0.006	12.554	2.091	2.091	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.007	0.014	12.386	-1.776	-1.776	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.008	0.001	10.177	1.264	1.264	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.004	-0.004	13.921	-0.298	-0.298	0.000	0.000	0.000	0.000
304	A	305	SER	0	0.021	0.005	16.362	0.839	0.839	0.000	0.000	0.000	0.000
305	A	306	PHE	0	0.007	-0.001	18.138	-0.166	-0.166	0.000	0.000	0.000	0.000
306	A	307	GLY	0	0.038	-0.004	20.948	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.065	0.028	22.759	0.113	0.113	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.023	0.045	22.701	-0.590	-0.590	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.038	-0.020	24.498	0.434	0.434	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.007	-0.019	18.008	-0.237	-0.237	0.000	0.000	0.000	0.000
311	A	312	TRP	0	-0.021	-0.026	18.090	0.634	0.634	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.002	-0.003	13.251	-0.553	-0.553	0.000	0.000	0.000	0.000
313	A	314	ALA	0	0.002	0.001	13.652	1.045	1.045	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.005	0.005	8.613	-1.180	-1.180	0.000	0.000	0.000	0.000
315	A	316	VAL	0	0.033	0.032	9.817	2.155	2.155	0.000	0.000	0.000	0.000
316	A	317	LEU	0	-0.028	-0.011	6.371	-4.624	-4.624	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.008	-0.007	8.033	3.366	3.366	0.000	0.000	0.000	0.000
318	A	319	TRP	0	0.044	0.005	8.390	-4.301	-4.301	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.013	0.008	10.022	1.666	1.666	0.000	0.000	0.000	0.000
320	A	321	GLY	0	0.028	-0.010	8.052	-4.126	-4.126	0.000	0.000	0.000	0.000
321	A	322	ALA	-1	-0.873	-0.911	8.136	-28.993	-28.993	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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