FMO DATABASE

FMODB ID: 74ZRK

Calculation Name: 1URH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-mercaptocysteine | sulfite ion

Ligand 3-letter code: CSS | SO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1URH

Chain ID: A

ChEMBL ID:

UniProt ID: P31142

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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3515703.280308
FMO2-HF: Nuclear repulsion	3414295.926354
FMO2-HF: Total energy	-101407.353953
FMO2-MP2: Total energy	-101707.131972

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-485.013	-487.611	42.757	-23.712	-16.446	-0.213

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.709 / q_NPA : 0.808

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	TRP	0	0.016	0.015	3.098	1.722	5.010	0.095	-1.511	-1.872	-0.001
251	A	252	THR	0	-0.046	-0.027	3.131	-9.533	-7.526	0.310	-0.980	-1.337	0.000
252	A	253	LEU	0	-0.042	-0.024	1.942	-38.196	-37.285	5.516	-3.554	-2.873	-0.048
253	A	254	ASP	-1	-0.855	-0.875	1.574	-153.395	-162.454	36.836	-17.573	-10.204	-0.163
254	A	255	VAL	0	0.004	0.006	3.978	8.524	8.779	0.000	-0.094	-0.160	-0.001
4	A	5	PHE	0	0.023	0.013	5.721	4.278	4.278	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.008	0.003	8.671	-1.163	-1.163	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.039	0.019	11.436	0.767	0.767	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.054	0.014	14.536	0.411	0.411	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.834	-0.897	18.026	-15.432	-15.432	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.000	0.000	14.448	0.266	0.266	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.014	-0.005	16.460	0.312	0.312	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.008	-0.001	17.892	0.622	0.622	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-1.014	-1.010	19.507	-14.274	-14.274	0.000	0.000	0.000	0.000
13	A	14	HIS	1	0.739	0.850	17.990	15.789	15.789	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.017	0.020	20.092	-0.125	-0.125	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.929	-0.960	22.583	-10.652	-10.652	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.850	-0.901	19.124	-14.382	-14.382	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.016	-0.009	21.578	-0.144	-0.144	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.981	-0.993	18.150	-14.999	-14.999	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.074	-0.034	15.674	-0.976	-0.976	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.032	0.011	17.959	0.590	0.590	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.003	0.006	18.142	-0.902	-0.902	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.004	-0.006	18.324	0.622	0.622	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.727	-0.819	19.441	-12.994	-12.994	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.054	0.016	19.194	0.370	0.370	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.729	0.848	21.303	11.239	11.239	0.000	0.000	0.000	0.000
26	A	27	MET	0	0.022	0.007	23.091	0.154	0.154	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.054	0.030	25.208	-0.252	-0.252	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.037	-0.019	26.855	-0.193	-0.193	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.069	0.016	27.225	0.407	0.407	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.021	-0.006	30.198	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.036	-0.025	29.864	0.016	0.016	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.907	-0.955	33.131	-8.517	-8.517	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-1.015	-1.002	35.260	-8.220	-8.220	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.729	0.832	27.705	10.795	10.795	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.012	-0.009	33.975	-0.112	-0.112	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.066	0.027	28.350	0.041	0.041	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.058	0.041	29.773	-0.186	-0.186	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.025	-0.015	31.407	0.078	0.078	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.862	-0.920	30.331	-10.184	-10.184	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.054	-0.037	26.328	0.042	0.042	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.022	-0.002	29.340	0.024	0.024	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.045	-0.031	32.515	0.297	0.297	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.020	0.021	30.343	0.134	0.134	0.000	0.000	0.000	0.000
44	A	45	HIS	1	0.801	0.913	25.962	10.215	10.215	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.040	0.023	20.486	0.209	0.209	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.010	-0.006	24.558	0.107	0.107	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.032	0.016	24.607	-0.431	-0.431	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.074	-0.017	22.692	-0.181	-0.181	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.019	0.029	23.126	0.488	0.488	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.014	-0.019	23.667	-0.429	-0.429	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.003	-0.004	20.656	0.169	0.169	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.823	-0.926	23.692	-11.057	-11.057	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.003	-0.021	20.464	0.060	0.060	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.866	-0.900	24.559	-10.652	-10.652	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.014	-0.017	28.090	0.173	0.173	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.053	-0.020	23.998	0.162	0.162	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.001	-0.010	25.995	-0.489	-0.489	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.885	-0.938	27.337	-9.482	-9.482	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.036	-0.016	29.711	0.269	0.269	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.130	-0.070	33.003	0.423	0.423	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.033	-0.013	30.621	0.109	0.109	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.061	-0.022	32.790	0.074	0.074	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.020	-0.005	28.436	0.073	0.073	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.004	-0.010	28.391	0.023	0.023	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.065	-0.062	24.323	-0.585	-0.585	0.000	0.000	0.000	0.000
66	A	67	MET	0	0.009	0.039	24.411	-0.548	-0.548	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.000	-0.006	20.619	0.037	0.037	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.025	0.013	23.666	0.370	0.370	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.886	0.923	25.719	9.463	9.463	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.027	-0.002	24.763	0.095	0.095	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.851	-0.915	26.190	-10.120	-10.120	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.034	-0.010	29.169	0.154	0.154	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.051	0.032	20.752	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.010	0.000	25.903	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.029	-0.018	26.824	0.120	0.120	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.024	0.016	27.329	0.112	0.112	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.034	-0.021	22.689	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.802	0.904	25.844	9.960	9.960	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.928	-0.975	28.576	-8.777	-8.777	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.062	-0.023	24.262	0.049	0.049	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.061	0.034	26.920	-0.200	-0.200	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.056	-0.021	20.837	-0.316	-0.316	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.031	-0.021	22.329	0.448	0.448	0.000	0.000	0.000	0.000
84	A	85	GLN	0	0.012	-0.002	19.923	-0.166	-0.166	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.842	-0.903	18.406	-13.788	-13.788	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.876	0.931	18.259	12.277	12.277	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.070	-0.022	11.165	-1.955	-1.955	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.039	0.026	14.649	0.420	0.420	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.001	-0.003	13.296	-1.493	-1.493	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.012	0.007	14.181	1.170	1.170	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.007	-0.032	15.201	-1.053	-1.053	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.703	-0.847	17.727	-15.929	-15.929	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.763	-0.882	20.166	-12.029	-12.029	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.012	0.018	19.366	0.295	0.295	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.103	-0.065	20.407	-0.572	-0.572	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.033	-0.012	12.832	-0.479	-0.479	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.048	-0.016	16.983	-0.559	-0.559	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.011	-0.027	19.062	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.013	0.004	15.537	-0.097	-0.097	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.018	-0.004	12.620	-0.474	-0.474	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.852	0.923	13.975	13.860	13.860	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.041	0.021	16.806	0.053	0.053	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.027	-0.014	7.539	0.290	0.290	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.033	0.008	12.462	0.077	0.077	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.012	0.005	13.981	0.248	0.248	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.018	0.011	15.756	0.368	0.368	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.866	0.946	9.040	26.020	26.020	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.020	-0.015	14.372	0.047	0.047	0.000	0.000	0.000	0.000
109	A	110	PHE	0	-0.053	-0.038	16.740	0.632	0.632	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.015	0.007	17.211	0.565	0.565	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.001	0.012	14.731	0.109	0.109	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.961	-0.978	12.494	-19.294	-19.294	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.830	0.908	10.500	15.163	15.163	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.027	0.014	10.341	1.436	1.436	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.013	-0.020	9.251	-3.448	-3.448	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.029	-0.013	9.957	2.012	2.012	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.006	0.006	11.649	-1.113	-1.113	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.007	0.004	13.542	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.041	0.010	14.097	1.239	1.239	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.040	-0.017	16.688	1.065	1.065	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.025	0.008	18.462	0.232	0.232	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.019	0.000	22.065	0.368	0.368	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.035	-0.007	19.751	0.302	0.302	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.023	-0.016	20.097	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.010	-0.018	22.093	0.245	0.245	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.772	0.873	20.226	15.001	15.001	0.000	0.000	0.000	0.000
127	A	128	ASP	0	-0.091	-0.059	21.198	0.284	0.284	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.949	-0.965	24.305	-10.506	-10.506	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.070	-0.015	22.133	0.363	0.363	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.031	-0.019	26.316	0.061	0.061	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.046	-0.015	26.191	-0.407	-0.407	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.858	-0.918	28.587	-10.046	-10.046	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.934	-0.970	30.215	-8.742	-8.742	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.033	-0.021	32.927	0.053	0.053	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.005	-0.005	31.980	-0.301	-0.301	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.023	0.000	27.855	0.161	0.161	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.916	-0.950	30.682	-8.889	-8.889	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.058	-0.029	26.582	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.070	-0.048	30.214	0.238	0.238	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.900	-0.947	30.069	-9.536	-9.536	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.020	0.007	26.367	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.967	-0.995	25.183	-10.710	-10.710	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.050	0.016	20.446	-0.665	-0.665	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.072	-0.034	24.689	0.434	0.434	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.028	0.012	24.383	-0.463	-0.463	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.011	0.004	20.836	0.117	0.117	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.001	-0.019	20.685	0.029	0.029	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.016	0.018	15.213	0.882	0.882	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.002	-0.018	18.011	-0.350	-0.350	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.934	-0.968	15.022	-18.591	-18.591	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.041	0.035	14.564	-0.904	-0.904	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.008	-0.007	15.503	-0.242	-0.242	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.051	-0.016	18.892	0.020	0.020	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.886	0.936	21.451	11.606	11.606	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.061	0.032	25.258	-0.121	-0.121	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.054	-0.032	27.617	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.833	-0.914	23.707	-12.044	-12.044	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.039	0.016	22.892	-0.228	-0.228	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.018	0.000	24.944	0.083	0.083	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.023	-0.010	26.535	0.188	0.188	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.023	0.001	22.771	0.034	0.034	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.043	-0.043	24.683	0.085	0.085	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.080	-0.013	26.943	0.227	0.227	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.905	-0.977	27.435	-10.579	-10.579	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.071	-0.034	23.834	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.011	-0.007	23.691	-0.563	-0.563	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.025	-0.019	19.229	-0.631	-0.631	0.000	0.000	0.000	0.000
168	A	169	GLN	0	-0.027	-0.015	16.489	1.031	1.031	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.048	0.030	18.950	-0.600	-0.600	0.000	0.000	0.000	0.000
170	A	171	ILE	0	0.004	0.003	15.454	0.162	0.162	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.782	-0.894	19.533	-12.779	-12.779	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.082	0.038	18.466	-0.136	-0.136	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.745	0.848	19.966	11.718	11.718	0.000	0.000	0.000	0.000
174	A	175	PRO	0	0.027	0.015	23.117	-0.210	-0.210	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.074	0.022	24.624	0.447	0.447	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.066	-0.041	26.502	0.333	0.333	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.849	0.909	26.756	11.606	11.606	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.026	0.011	25.294	0.199	0.199	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.015	-0.023	28.047	0.353	0.353	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.008	0.017	31.508	0.321	0.321	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.901	-0.970	33.924	-8.765	-8.765	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.024	-0.011	31.827	0.098	0.098	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.787	-0.861	29.575	-10.964	-10.964	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.903	-0.956	32.356	-8.265	-8.265	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.035	-0.027	31.966	0.107	0.107	0.000	0.000	0.000	0.000
186	A	187	ARG	0	0.064	0.050	26.320	0.270	0.270	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.003	0.004	31.992	-0.122	-0.122	0.000	0.000	0.000	0.000
188	A	189	GLY	0	-0.049	-0.016	33.249	0.238	0.238	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.088	-0.026	30.038	-0.327	-0.327	0.000	0.000	0.000	0.000
190	A	191	ARG	0	0.013	0.015	27.856	0.286	0.286	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.856	0.937	32.655	9.245	9.245	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.087	0.038	31.534	-0.252	-0.252	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.053	-0.005	27.044	-0.266	-0.266	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.081	0.039	24.495	0.401	0.401	0.000	0.000	0.000	0.000
195	A	196	PRO	0	-0.001	-0.021	27.626	-0.193	-0.193	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.043	0.016	26.819	-0.200	-0.200	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.053	-0.005	23.668	-0.525	-0.525	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.004	-0.007	19.826	0.427	0.427	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.049	-0.040	20.888	-0.304	-0.304	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.030	0.012	15.402	0.039	0.039	0.000	0.000	0.000	0.000
201	A	202	PRO	0	-0.046	-0.009	18.483	-0.282	-0.282	0.000	0.000	0.000	0.000
202	A	203	TRP	0	0.070	0.031	16.815	-0.683	-0.683	0.000	0.000	0.000	0.000
203	A	204	THR	0	0.011	0.005	16.584	-0.793	-0.793	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.907	-0.947	17.781	-15.471	-15.471	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.043	0.031	12.101	-0.687	-0.687	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.017	0.013	13.084	-1.544	-1.544	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.813	0.897	14.972	19.295	19.295	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.900	-0.940	16.210	-16.225	-16.225	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.084	0.041	17.570	0.125	0.125	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.955	-0.968	12.193	-23.542	-23.542	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.023	-0.003	7.966	1.239	1.239	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.753	0.860	11.378	19.497	19.497	0.000	0.000	0.000	0.000
213	A	214	THR	0	0.010	-0.021	9.305	-2.678	-2.678	0.000	0.000	0.000	0.000
214	A	215	THR	0	0.032	0.004	4.872	0.120	0.120	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.865	-0.933	7.400	-28.076	-28.076	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.830	-0.893	10.709	-18.950	-18.950	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.020	-0.005	7.468	1.789	1.789	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.845	-0.897	9.740	-25.135	-25.135	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.032	-0.014	11.369	2.061	2.061	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.052	-0.018	14.112	1.674	1.674	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.033	-0.001	9.955	1.539	1.539	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.008	0.009	14.598	1.694	1.694	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.043	-0.024	16.593	1.180	1.180	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.777	0.877	18.065	15.964	15.964	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.049	-0.015	19.587	0.557	0.557	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.032	-0.006	14.639	0.335	0.335	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.106	-0.092	16.116	-0.254	-0.254	0.000	0.000	0.000	0.000
228	A	229	TYR	0	0.012	-0.025	10.304	-0.795	-0.795	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.916	-0.917	13.972	-18.772	-18.772	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.890	0.950	16.821	16.182	16.182	0.000	0.000	0.000	0.000
231	A	232	PRO	0	0.017	0.007	15.267	-0.794	-0.794	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.016	0.017	12.663	0.791	0.791	0.000	0.000	0.000	0.000
233	A	234	ILE	0	0.024	0.021	15.385	-0.483	-0.483	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.023	-0.011	14.486	0.169	0.169	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.025	-0.012	17.607	0.368	0.368	0.000	0.000	0.000	0.000
236	A	237	CYS	-1	-0.836	-0.904	20.400	-15.279	-15.279	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.049	0.013	22.057	0.582	0.582	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.116	-0.068	22.648	0.671	0.671	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.003	0.006	24.303	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.058	0.022	20.159	-0.207	-0.207	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.027	-0.017	18.643	-0.551	-0.551	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.035	0.020	17.195	-1.010	-1.010	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.049	0.015	14.278	-1.214	-1.214	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.009	-0.002	12.615	-1.745	-1.745	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.001	-0.010	11.974	-1.951	-1.951	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.002	0.015	9.987	-2.164	-2.164	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.028	0.017	7.736	-2.783	-2.783	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.011	0.010	7.010	-5.133	-5.133	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.007	-0.006	6.818	-4.742	-4.742	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.016	0.007	5.435	-4.149	-4.149	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.000	0.000	7.628	1.028	1.028	0.000	0.000	0.000	0.000
256	A	257	ASN	0	-0.072	-0.054	9.423	1.859	1.859	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.015	0.022	10.093	1.909	1.909	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.821	0.922	12.489	18.092	18.092	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.020	0.006	15.060	-0.203	-0.203	0.000	0.000	0.000	0.000
260	A	261	TYR	-1	-0.905	-0.989	17.453	-11.338	-11.338	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.742	-0.875	21.145	-13.200	-13.200	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.065	0.033	22.594	0.273	0.273	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.021	-0.008	25.987	0.107	0.107	0.000	0.000	0.000	0.000
264	A	265	TRP	0	-0.028	-0.023	28.839	0.488	0.488	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.081	-0.044	29.868	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	267	GLU	-2	-1.788	-1.882	27.801	-20.715	-20.715	0.000	0.000	0.000	0.000

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