FMO DATABASE

FMODB ID: VVZY1

Calculation Name: 1EUC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | s,s-(2-hydroxyethyl)thiocysteine | sulfate ion | zinc ion

Ligand 3-letter code: PO4 | CME | SO4 | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EUC

Chain ID: A

ChEMBL ID:

UniProt ID: O19069

Base Structure: X-ray

Registration Date: 2025-09-02

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	306
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4181990.81526
FMO2-HF: Nuclear repulsion	4068562.885459
FMO2-HF: Total energy	-113427.929801
FMO2-MP2: Total energy	-113756.67478

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:CYS)

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

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.
2.342	5.776	0.703	-1.634	-2.504	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.031

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	TYR	0	0.030	-0.002	3.447	-12.176	-10.219	0.011	-1.024	-0.944	0.001
5	A	5	ALA	0	0.007	0.005	3.265	0.468	0.729	0.012	-0.086	-0.186	-0.001
6	A	6	SER	0	-0.045	-0.024	5.308	1.360	1.433	-0.001	-0.004	-0.068	0.000
122	A	122	GLN	0	0.002	0.010	4.085	-0.225	0.073	-0.001	-0.033	-0.265	0.000
123	A	123	GLY	0	0.017	0.001	2.267	-2.381	-1.547	0.686	-0.779	-0.742	-0.006
124	A	124	LYS	1	0.867	0.950	3.084	9.966	9.977	-0.004	0.292	-0.299	0.000
4	A	4	THR	0	0.019	0.013	5.829	-0.645	-0.645	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.810	0.886	7.363	3.810	3.810	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.977	0.982	8.011	7.807	7.807	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.026	-0.011	7.695	1.214	1.214	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.015	-0.010	12.468	0.406	0.406	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.081	-0.055	15.268	0.349	0.349	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.015	0.001	17.497	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.770	-0.894	19.369	-1.748	-1.748	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.925	0.967	22.007	1.290	1.290	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.085	-0.031	20.901	0.173	0.173	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.037	-0.024	18.108	-0.134	-0.134	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.912	0.973	19.272	1.802	1.802	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.012	0.003	19.407	-0.204	-0.204	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.019	0.025	18.909	0.145	0.145	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.024	0.015	21.821	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.028	0.027	19.145	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.032	-0.002	23.768	0.036	0.036	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.031	-0.019	27.068	0.043	0.043	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.014	28.585	0.046	0.046	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.014	0.022	30.876	0.052	0.052	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.969	0.979	32.365	0.420	0.420	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.024	0.005	29.448	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.069	0.036	28.527	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.028	0.025	29.383	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.029	0.015	32.504	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.023	-0.007	28.894	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.016	-0.019	28.709	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.017	-0.006	29.854	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.008	-0.004	31.813	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.045	-0.015	27.330	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.010	-0.008	29.409	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.915	-0.962	31.306	-0.617	-0.617	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.062	-0.025	28.608	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.026	0.024	30.695	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.043	-0.034	24.448	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.039	-0.018	23.718	0.136	0.136	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.040	-0.026	24.250	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.027	-0.001	22.788	0.083	0.083	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.049	0.017	25.742	0.055	0.055	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.010	0.004	24.548	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.009	0.010	22.367	0.063	0.063	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.059	-0.039	25.543	0.043	0.043	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.056	0.036	25.718	0.031	0.031	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.003	0.010	28.391	0.037	0.037	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.888	0.940	30.817	0.522	0.522	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.002	0.002	29.600	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.009	0.006	30.346	0.048	0.048	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.893	0.954	32.469	0.504	0.504	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.032	0.012	32.673	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.033	-0.033	31.549	0.060	0.060	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.019	-0.011	31.796	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.014	0.019	34.424	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	0.019	28.481	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.024	0.012	27.858	0.052	0.052	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.027	-0.010	28.588	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.036	0.023	25.106	0.039	0.039	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.037	-0.010	26.933	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.018	0.012	21.559	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.002	-0.017	17.317	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.941	0.989	14.589	1.674	1.674	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.846	-0.915	19.062	-0.986	-0.986	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.001	-0.013	21.352	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.850	0.955	12.897	3.237	3.237	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.949	-0.983	18.639	-1.590	-1.590	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.064	-0.035	20.573	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.076	-0.059	22.049	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.012	0.017	19.059	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.059	-0.021	18.738	-0.146	-0.146	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.022	-0.005	15.190	-0.163	-0.163	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.017	-0.014	14.694	-0.390	-0.390	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.001	-0.023	16.943	0.280	0.280	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	0.009	18.549	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.040	-0.009	18.469	0.128	0.128	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.089	0.016	22.473	0.027	0.027	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.032	-0.003	24.198	0.083	0.083	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.039	0.021	26.473	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.068	0.020	26.504	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.018	-0.009	26.155	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.029	0.013	25.613	0.021	0.021	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.017	0.009	23.304	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.068	0.028	20.381	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.013	0.003	19.465	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.022	0.008	19.602	-0.100	-0.100	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.054	0.016	15.354	-0.161	-0.161	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.039	-0.020	15.176	-0.308	-0.308	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.802	-0.897	15.050	-1.318	-1.318	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.008	0.000	15.326	-0.116	-0.116	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.030	-0.011	9.669	-0.401	-0.401	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.783	-0.861	11.056	-1.782	-1.782	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.075	-0.032	13.431	0.061	0.061	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.917	-0.964	8.874	-5.243	-5.243	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.015	-0.008	10.841	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.012	0.016	10.005	-0.305	-0.305	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.005	0.010	10.766	-0.424	-0.424	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.002	-0.004	13.525	0.355	0.355	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.015	0.014	15.527	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.040	-0.008	18.666	0.187	0.187	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.046	0.024	20.586	0.046	0.046	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.066	-0.045	24.193	0.058	0.058	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.829	-0.905	24.760	-0.561	-0.561	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.008	-0.001	27.417	0.023	0.023	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.037	-0.017	21.937	0.034	0.034	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.015	25.567	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.035	0.001	23.947	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.047	0.033	22.775	0.020	0.020	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.848	-0.929	21.949	-0.294	-0.294	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.004	0.009	17.459	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.017	0.002	18.046	-0.080	-0.080	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.876	0.927	17.308	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.019	0.010	15.186	0.038	0.038	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.909	0.952	13.818	0.692	0.692	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.017	0.009	12.759	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.781	0.858	11.213	1.564	1.564	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.033	0.005	9.420	-0.154	-0.154	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.013	-0.005	8.091	-1.370	-1.370	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.830	0.916	6.604	-1.314	-1.314	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.019	-0.013	5.754	1.215	1.215	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.786	0.881	8.197	3.899	3.899	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.016	0.003	10.461	0.505	0.505	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.006	0.015	13.662	0.090	0.090	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.057	0.052	16.975	0.057	0.057	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.058	-0.060	18.362	-0.107	-0.107	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.089	-0.058	21.493	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.033	0.009	21.891	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.005	0.005	24.205	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.074	0.013	21.989	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.040	-0.020	18.901	0.037	0.037	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.028	-0.024	22.057	0.019	0.019	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.022	0.025	22.666	0.117	0.117	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.003	-0.011	24.839	0.022	0.022	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.027	0.009	28.709	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.853	-0.914	25.153	-1.332	-1.332	0.000	0.000	0.000	0.000
141	A	141	CYS	0	-0.002	-0.007	22.567	-0.056	-0.056	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.893	0.970	24.649	0.836	0.836	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.014	0.005	19.513	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.046	0.007	22.956	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.053	-0.018	25.426	0.043	0.043	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.029	0.024	24.954	0.074	0.074	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.005	0.010	30.083	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.064	0.018	31.874	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.034	0.006	32.890	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.007	0.009	33.233	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.046	-0.012	29.223	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.887	0.955	32.509	0.637	0.637	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.831	0.915	25.316	1.160	1.160	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.018	-0.031	29.924	0.070	0.070	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.752	0.823	28.969	0.511	0.511	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.049	-0.017	28.273	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.059	0.051	24.192	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.029	-0.026	24.914	0.082	0.082	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.007	0.010	20.755	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.018	-0.011	23.622	0.130	0.130	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.802	0.886	24.074	0.409	0.409	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.025	0.026	25.557	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.052	0.023	28.462	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.017	-0.004	29.339	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.020	0.009	31.380	0.013	0.013	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.017	-0.005	27.200	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.010	-0.018	29.357	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.848	-0.907	32.908	-0.429	-0.429	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.015	0.019	31.107	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.008	0.016	30.014	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	HIS	0	0.020	0.019	32.606	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.012	-0.019	36.134	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.001	-0.028	32.093	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.042	-0.021	35.008	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.028	-0.012	36.455	0.016	0.016	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.057	-0.018	37.031	0.019	0.019	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.015	0.013	38.350	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.010	-0.007	33.596	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.052	0.013	33.024	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.036	-0.041	28.090	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.006	0.001	24.485	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.003	-0.005	19.110	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.040	-0.007	23.769	0.067	0.067	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.032	0.003	18.497	-0.095	-0.095	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.024	0.005	21.781	0.102	0.102	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.022	-0.024	18.638	-0.098	-0.098	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.001	-0.006	20.626	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.047	0.030	23.459	0.030	0.030	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.854	-0.933	23.141	-0.527	-0.527	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.036	-0.019	22.898	-0.057	-0.057	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.058	-0.032	19.769	0.024	0.024	0.000	0.000	0.000	0.000
192	A	192	ASN	0	0.027	0.013	18.537	-0.124	-0.124	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.044	0.005	14.454	0.072	0.072	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.011	-0.006	13.301	-0.609	-0.609	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.826	-0.879	15.286	-0.910	-0.910	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.054	-0.006	17.428	-0.163	-0.163	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.045	-0.032	15.589	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.761	-0.868	12.232	-2.779	-2.779	0.000	0.000	0.000	0.000
199	A	199	CYS	0	-0.042	-0.016	14.394	-0.238	-0.238	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.012	0.010	17.372	0.017	0.017	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.857	-0.912	11.907	-2.918	-2.918	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.025	-0.004	12.750	0.023	0.023	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.017	-0.004	16.543	0.111	0.111	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.015	0.005	19.284	0.120	0.120	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.037	-0.030	14.968	0.284	0.284	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.777	-0.836	18.808	-1.349	-1.349	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.042	-0.034	20.608	0.125	0.125	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.004	0.007	23.692	0.099	0.099	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.046	-0.019	22.873	0.057	0.057	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.785	-0.850	25.041	-0.649	-0.649	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.018	-0.003	27.784	0.061	0.061	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.033	-0.011	22.777	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.004	-0.001	26.691	0.082	0.082	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.019	0.010	23.520	-0.082	-0.082	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.013	-0.001	26.611	0.083	0.083	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.079	0.021	26.990	-0.053	-0.053	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.878	-0.934	28.215	-0.482	-0.482	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.000	0.009	29.692	0.013	0.013	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.029	0.024	29.550	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.001	-0.005	25.472	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.052	-0.035	22.295	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.051	0.037	21.259	0.018	0.018	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.729	-0.854	22.286	-0.506	-0.506	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.805	-0.903	25.110	-0.221	-0.221	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.011	-0.010	19.489	0.115	0.115	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.002	0.002	21.062	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.005	0.008	22.095	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.828	-0.905	22.153	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.007	0.000	15.534	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.005	-0.010	20.544	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.845	0.909	23.495	0.082	0.082	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.043	0.013	17.320	0.062	0.062	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.064	-0.036	17.579	0.019	0.019	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.034	-0.014	21.557	-0.118	-0.118	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.016	-0.006	24.776	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.024	0.035	26.820	0.040	0.040	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.034	-0.028	25.661	0.008	0.008	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.940	0.964	21.847	0.671	0.671	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.006	0.009	26.452	0.024	0.024	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.824	0.906	22.697	1.015	1.015	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.009	-0.005	27.726	0.033	0.033	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.019	0.018	25.892	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.022	0.004	28.785	0.060	0.060	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.036	-0.034	29.169	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.033	0.011	30.940	0.039	0.039	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.031	0.005	29.573	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.023	0.011	32.368	0.034	0.034	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.035	-0.007	33.821	0.008	0.008	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.003	-0.011	36.340	0.023	0.023	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.018	-0.008	38.397	0.014	0.014	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.003	0.012	37.512	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.007	0.005	39.561	0.016	0.016	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.044	0.009	37.976	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.005	-0.005	36.927	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.891	0.943	37.591	0.142	0.142	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.965	0.982	32.203	0.174	0.174	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.004	0.004	34.321	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.011	34.099	-0.026	-0.026	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.031	-0.023	28.514	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.015	-0.009	27.339	0.044	0.044	0.000	0.000	0.000	0.000
261	A	261	GLY	0	-0.021	-0.011	26.755	0.050	0.050	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.001	0.017	27.724	0.025	0.025	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.036	-0.031	30.494	0.028	0.028	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.003	0.022	31.706	0.008	0.008	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.017	-0.006	31.817	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.013	0.004	33.299	0.011	0.011	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.000	0.008	35.067	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.973	0.986	26.618	-0.055	-0.055	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.033	0.015	30.747	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.057	0.026	31.542	-0.036	-0.036	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.033	0.006	32.968	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.986	0.991	33.955	0.090	0.090	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.813	-0.893	32.392	-0.109	-0.109	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.774	0.878	27.302	0.276	0.276	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.003	0.001	30.545	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.013	-0.019	32.975	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.009	0.002	28.398	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.034	0.015	26.138	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	GLN	0	0.004	0.002	29.487	0.007	0.007	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.079	-0.052	30.464	0.014	0.014	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.010	-0.009	26.725	0.025	0.025	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.011	0.006	28.335	-0.038	-0.038	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.054	-0.019	27.827	-0.034	-0.034	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.008	0.002	30.650	0.040	0.040	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.042	-0.029	31.974	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.003	0.006	34.242	0.038	0.038	0.000	0.000	0.000	0.000
287	A	287	MET	0	0.001	-0.016	36.294	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.009	-0.012	38.803	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.023	0.026	36.317	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.040	0.019	37.128	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	291	GLN	0	0.013	0.022	38.665	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.011	0.028	32.577	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.036	0.011	35.159	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.017	-0.010	36.323	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.051	-0.040	35.713	0.021	0.021	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.009	-0.010	30.264	0.011	0.011	0.000	0.000	0.000	0.000
297	A	297	TYR	0	0.005	-0.004	34.710	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.980	0.983	37.471	0.302	0.302	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.841	-0.903	33.970	-0.326	-0.326	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.042	0.013	30.670	0.007	0.007	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.874	-0.924	35.999	-0.304	-0.304	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.824	0.898	38.092	0.314	0.314	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.803	0.895	31.393	0.413	0.413	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.915	0.962	36.852	0.262	0.262	0.000	0.000	0.000	0.000
305	A	305	MET	0	-0.034	-0.011	30.689	0.005	0.005	0.000	0.000	0.000	0.000
306	A	306	LEU	-1	-0.863	-0.875	35.888	-0.483	-0.483	0.000	0.000	0.000	0.000

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