FMO DATABASE

FMODB ID: 7YVMK

Calculation Name: 1QWZ-A-Xray547

Preferred Name: Sortase B

Target Type: SINGLE PROTEIN

Ligand Name: 2-(trimethylammonium)ethyl thiol | nickel (ii) ion

Ligand 3-letter code: ETM | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QWZ

Chain ID: A

ChEMBL ID: CHEMBL3329

UniProt ID: Q2FZE3

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3260466.963256
FMO2-HF: Nuclear repulsion	3162739.543945
FMO2-HF: Total energy	-97727.419311
FMO2-MP2: Total energy	-98013.718644

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:10:GLY)

Summations of interaction energy for fragment #1(A:10:GLY)

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.
44.584	46.463	0.055	-0.933	-1.001	-0.007

Interaction energy analysis for fragmet #1(A:10:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.921

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	12	HIS	0	0.033	0.017	3.535	0.263	2.142	0.055	-0.933	-1.001	-0.007
4	A	13	HIS	0	-0.013	-0.019	5.593	2.334	2.334	0.000	0.000	0.000	0.000
5	A	14	HIS	0	-0.002	0.019	8.749	2.307	2.307	0.000	0.000	0.000	0.000
6	A	15	HIS	0	-0.007	-0.010	8.398	-4.956	-4.956	0.000	0.000	0.000	0.000
7	A	16	HIS	0	0.022	0.015	9.638	-1.584	-1.584	0.000	0.000	0.000	0.000
8	A	17	HIS	0	-0.006	-0.002	9.338	0.757	0.757	0.000	0.000	0.000	0.000
9	A	18	HIS	0	-0.052	-0.051	10.737	1.766	1.766	0.000	0.000	0.000	0.000
10	A	19	HIS	0	0.031	0.023	13.936	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	20	HIS	0	-0.012	-0.050	15.522	1.062	1.062	0.000	0.000	0.000	0.000
12	A	21	SER	0	-0.016	0.014	18.610	0.970	0.970	0.000	0.000	0.000	0.000
13	A	22	SER	0	0.089	0.029	21.240	-0.393	-0.393	0.000	0.000	0.000	0.000
14	A	23	GLY	0	-0.010	0.006	23.905	0.195	0.195	0.000	0.000	0.000	0.000
15	A	24	HIS	0	-0.030	-0.023	18.562	-0.240	-0.240	0.000	0.000	0.000	0.000
16	A	25	ILE	0	-0.066	-0.018	19.314	-0.781	-0.781	0.000	0.000	0.000	0.000
17	A	26	SER	0	0.021	0.006	20.461	0.750	0.750	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.030	0.020	21.330	-0.648	-0.648	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.869	-0.940	23.586	-11.855	-11.855	0.000	0.000	0.000	0.000
20	A	29	ALA	0	0.023	0.007	23.983	-0.585	-0.585	0.000	0.000	0.000	0.000
21	A	30	MET	0	0.010	0.019	24.214	-0.614	-0.614	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.911	-0.952	24.573	-10.614	-10.614	0.000	0.000	0.000	0.000
23	A	32	ASP	-1	-0.862	-0.931	24.689	-11.992	-11.992	0.000	0.000	0.000	0.000
24	A	33	LYS	1	0.777	0.872	19.838	13.994	13.994	0.000	0.000	0.000	0.000
25	A	34	GLN	0	0.004	-0.008	20.787	-0.534	-0.534	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.870	-0.943	23.143	-11.768	-11.768	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.913	0.962	16.731	17.839	17.839	0.000	0.000	0.000	0.000
28	A	37	ALA	0	0.003	0.015	18.605	-0.530	-0.530	0.000	0.000	0.000	0.000
29	A	38	ASN	0	-0.004	0.005	19.665	-0.813	-0.813	0.000	0.000	0.000	0.000
30	A	39	TYR	0	0.028	-0.003	21.760	0.014	0.014	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.797	-0.879	15.231	-20.330	-20.330	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.882	0.938	17.688	13.302	13.302	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.032	-0.002	19.352	0.045	0.045	0.000	0.000	0.000	0.000
34	A	43	GLN	0	-0.025	-0.023	17.821	-0.707	-0.707	0.000	0.000	0.000	0.000
35	A	44	GLN	0	0.007	0.012	13.942	0.361	0.361	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.900	0.959	17.614	12.413	12.413	0.000	0.000	0.000	0.000
37	A	46	PHE	0	0.025	-0.002	21.099	0.403	0.403	0.000	0.000	0.000	0.000
38	A	47	GLN	0	0.042	0.021	14.048	0.309	0.309	0.000	0.000	0.000	0.000
39	A	48	MET	0	-0.016	-0.004	17.941	0.136	0.136	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.079	-0.029	19.956	0.599	0.599	0.000	0.000	0.000	0.000
41	A	50	MET	0	-0.009	-0.003	21.603	0.254	0.254	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.070	-0.027	19.115	0.107	0.107	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.972	0.993	21.172	12.231	12.231	0.000	0.000	0.000	0.000
44	A	53	HIS	0	-0.049	-0.024	24.001	0.535	0.535	0.000	0.000	0.000	0.000
45	A	54	GLN	0	0.016	-0.003	23.093	0.454	0.454	0.000	0.000	0.000	0.000
46	A	55	ALA	0	-0.002	-0.007	26.432	0.082	0.082	0.000	0.000	0.000	0.000
47	A	56	HIS	0	-0.005	0.008	29.510	0.356	0.356	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.046	0.011	29.196	-0.400	-0.400	0.000	0.000	0.000	0.000
49	A	58	ARG	1	0.913	0.960	30.709	8.450	8.450	0.000	0.000	0.000	0.000
50	A	59	PRO	0	0.032	0.002	30.400	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	60	GLN	0	-0.040	-0.010	26.619	-0.293	-0.293	0.000	0.000	0.000	0.000
52	A	61	PHE	0	0.058	0.032	28.539	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.815	-0.901	30.997	-8.938	-8.938	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.064	-0.036	27.550	0.073	0.073	0.000	0.000	0.000	0.000
55	A	64	LEU	0	0.000	-0.001	25.592	-0.183	-0.183	0.000	0.000	0.000	0.000
56	A	65	GLU	-1	-0.804	-0.882	29.457	-8.913	-8.913	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.883	0.939	31.272	10.041	10.041	0.000	0.000	0.000	0.000
58	A	67	ILE	0	-0.029	0.004	26.546	0.008	0.008	0.000	0.000	0.000	0.000
59	A	68	ASN	0	0.033	-0.018	31.078	0.491	0.491	0.000	0.000	0.000	0.000
60	A	69	LYS	1	0.936	0.970	33.339	7.709	7.709	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.792	-0.832	35.654	-8.282	-8.282	0.000	0.000	0.000	0.000
62	A	71	ILE	0	-0.052	-0.024	29.000	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	72	VAL	0	-0.017	0.000	32.755	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	73	GLY	0	-0.014	-0.020	31.395	0.130	0.130	0.000	0.000	0.000	0.000
65	A	74	TRP	0	-0.023	-0.013	22.130	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.006	0.006	26.928	0.288	0.288	0.000	0.000	0.000	0.000
67	A	76	LYS	1	0.809	0.902	19.026	15.810	15.810	0.000	0.000	0.000	0.000
68	A	77	LEU	0	0.011	0.020	22.758	0.279	0.279	0.000	0.000	0.000	0.000
69	A	78	SER	0	0.015	0.001	18.823	-0.950	-0.950	0.000	0.000	0.000	0.000
70	A	79	GLY	0	-0.011	-0.011	16.749	0.448	0.448	0.000	0.000	0.000	0.000
71	A	80	THR	0	-0.075	-0.046	17.830	0.581	0.581	0.000	0.000	0.000	0.000
72	A	81	SER	0	0.027	0.004	18.912	-0.501	-0.501	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.008	0.011	20.309	0.167	0.167	0.000	0.000	0.000	0.000
74	A	83	ASN	0	0.021	-0.002	18.356	0.426	0.426	0.000	0.000	0.000	0.000
75	A	84	TYR	0	0.048	0.044	22.142	-0.348	-0.348	0.000	0.000	0.000	0.000
76	A	85	PRO	0	0.010	0.023	24.976	0.181	0.181	0.000	0.000	0.000	0.000
77	A	86	VAL	0	-0.026	-0.022	27.689	0.090	0.090	0.000	0.000	0.000	0.000
78	A	87	LEU	0	-0.001	-0.007	30.567	0.106	0.106	0.000	0.000	0.000	0.000
79	A	88	GLN	0	-0.052	-0.043	33.764	0.031	0.031	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.044	0.018	37.592	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.923	0.948	40.509	7.351	7.351	0.000	0.000	0.000	0.000
82	A	91	THR	0	-0.017	-0.037	43.062	0.168	0.168	0.000	0.000	0.000	0.000
83	A	92	ASN	0	0.015	-0.007	41.092	-0.233	-0.233	0.000	0.000	0.000	0.000
84	A	93	HIS	1	0.943	0.963	40.653	7.294	7.294	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.858	-0.886	39.976	-7.630	-7.630	0.000	0.000	0.000	0.000
86	A	95	TYR	0	0.013	-0.040	34.147	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	96	LEU	0	-0.038	-0.001	34.825	-0.286	-0.286	0.000	0.000	0.000	0.000
88	A	97	ASN	0	-0.050	-0.045	35.078	0.004	0.004	0.000	0.000	0.000	0.000
89	A	98	LEU	0	0.030	0.044	34.352	0.011	0.011	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.764	-0.867	28.785	-10.795	-10.795	0.000	0.000	0.000	0.000
91	A	100	PHE	0	0.012	-0.021	24.889	0.312	0.312	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.937	-0.969	26.629	-11.504	-11.504	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.781	0.879	30.853	9.048	9.048	0.000	0.000	0.000	0.000
94	A	103	GLU	-1	-0.862	-0.917	31.206	-9.021	-9.021	0.000	0.000	0.000	0.000
95	A	104	HIS	0	-0.011	-0.010	33.193	-0.124	-0.124	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.883	0.946	27.253	10.906	10.906	0.000	0.000	0.000	0.000
97	A	106	ARG	1	0.950	0.979	32.469	9.609	9.609	0.000	0.000	0.000	0.000
98	A	107	LYS	1	0.862	0.909	25.624	12.469	12.469	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.012	0.027	31.435	0.045	0.045	0.000	0.000	0.000	0.000
100	A	109	SER	0	-0.012	-0.022	29.963	-0.537	-0.537	0.000	0.000	0.000	0.000
101	A	110	ILE	0	-0.035	-0.003	28.373	0.158	0.158	0.000	0.000	0.000	0.000
102	A	111	PHE	0	-0.045	-0.019	31.202	0.023	0.023	0.000	0.000	0.000	0.000
103	A	112	MET	0	-0.005	-0.004	34.511	0.075	0.075	0.000	0.000	0.000	0.000
104	A	113	ASP	-1	-0.738	-0.817	37.082	-7.405	-7.405	0.000	0.000	0.000	0.000
105	A	114	PHE	0	-0.002	-0.002	40.761	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	115	ARG	1	0.770	0.856	43.090	7.261	7.261	0.000	0.000	0.000	0.000
107	A	116	ASN	0	-0.048	-0.020	40.971	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.887	-0.935	42.114	-7.167	-7.167	0.000	0.000	0.000	0.000
109	A	118	LEU	0	0.001	-0.013	37.150	-0.173	-0.173	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.905	0.951	38.899	7.332	7.332	0.000	0.000	0.000	0.000
111	A	120	ASN	0	-0.039	-0.027	41.032	-0.127	-0.127	0.000	0.000	0.000	0.000
112	A	121	LEU	0	0.018	0.028	37.095	0.117	0.117	0.000	0.000	0.000	0.000
113	A	122	ASN	0	0.071	0.044	41.558	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	123	HIS	1	0.849	0.911	42.910	6.668	6.668	0.000	0.000	0.000	0.000
115	A	124	ASN	0	0.012	0.024	40.923	-0.338	-0.338	0.000	0.000	0.000	0.000
116	A	125	THR	0	-0.011	-0.001	37.538	0.097	0.097	0.000	0.000	0.000	0.000
117	A	126	ILE	0	0.003	-0.003	38.494	-0.169	-0.169	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.019	-0.011	32.169	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	128	TYR	0	-0.020	-0.033	35.486	0.100	0.100	0.000	0.000	0.000	0.000
120	A	129	GLY	0	0.071	0.025	32.014	-0.241	-0.241	0.000	0.000	0.000	0.000
121	A	130	HIS	1	0.823	0.903	31.410	9.591	9.591	0.000	0.000	0.000	0.000
122	A	131	HIS	1	0.798	0.893	29.906	10.043	10.043	0.000	0.000	0.000	0.000
123	A	132	VAL	0	-0.032	-0.034	28.841	0.415	0.415	0.000	0.000	0.000	0.000
124	A	133	GLY	0	-0.019	-0.003	28.082	0.159	0.159	0.000	0.000	0.000	0.000
125	A	134	ASP	-1	-0.783	-0.854	25.250	-12.496	-12.496	0.000	0.000	0.000	0.000
126	A	135	ASN	0	-0.053	-0.014	19.869	-0.378	-0.378	0.000	0.000	0.000	0.000
127	A	136	THR	0	-0.036	-0.048	22.121	-0.606	-0.606	0.000	0.000	0.000	0.000
128	A	137	MET	0	0.000	-0.004	24.447	0.319	0.319	0.000	0.000	0.000	0.000
129	A	138	PHE	0	0.003	-0.013	26.672	-0.216	-0.216	0.000	0.000	0.000	0.000
130	A	139	ASP	-1	-0.721	-0.835	26.008	-11.184	-11.184	0.000	0.000	0.000	0.000
131	A	140	VAL	0	0.031	0.015	24.162	0.246	0.246	0.000	0.000	0.000	0.000
132	A	141	LEU	0	-0.018	-0.011	26.611	0.105	0.105	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.874	-0.956	29.526	-9.757	-9.757	0.000	0.000	0.000	0.000
134	A	143	ASP	-1	-0.888	-0.941	25.220	-12.088	-12.088	0.000	0.000	0.000	0.000
135	A	144	TYR	0	-0.020	-0.044	27.540	0.003	0.003	0.000	0.000	0.000	0.000
136	A	145	LEU	0	-0.038	-0.005	30.399	0.297	0.297	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.855	0.930	28.857	11.006	11.006	0.000	0.000	0.000	0.000
138	A	147	GLN	0	0.030	0.006	30.328	-0.156	-0.156	0.000	0.000	0.000	0.000
139	A	148	SER	0	0.006	-0.014	27.929	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	149	PHE	0	0.004	0.011	23.284	-0.553	-0.553	0.000	0.000	0.000	0.000
141	A	150	TYR	0	0.018	0.003	26.523	-0.356	-0.356	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.787	-0.896	28.506	-10.306	-10.306	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.886	0.947	22.863	12.882	12.882	0.000	0.000	0.000	0.000
144	A	153	HIS	1	0.850	0.937	20.803	13.549	13.549	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.912	0.974	25.713	10.429	10.429	0.000	0.000	0.000	0.000
146	A	155	ILE	0	-0.017	0.005	26.716	0.447	0.447	0.000	0.000	0.000	0.000
147	A	156	ILE	0	-0.027	-0.003	26.062	-0.539	-0.539	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.795	-0.884	22.105	-14.641	-14.641	0.000	0.000	0.000	0.000
149	A	158	PHE	0	0.029	-0.002	26.570	0.050	0.050	0.000	0.000	0.000	0.000
150	A	159	ASP	-1	-0.846	-0.924	26.704	-11.766	-11.766	0.000	0.000	0.000	0.000
151	A	160	ASN	0	0.064	0.015	29.829	0.247	0.247	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.792	0.872	32.568	8.732	8.732	0.000	0.000	0.000	0.000
153	A	162	TYR	0	-0.024	-0.023	34.509	0.268	0.268	0.000	0.000	0.000	0.000
154	A	163	GLY	0	-0.035	-0.031	34.154	0.248	0.248	0.000	0.000	0.000	0.000
155	A	164	LYS	1	0.918	0.991	26.703	11.550	11.550	0.000	0.000	0.000	0.000
156	A	165	TYR	0	-0.017	-0.010	30.524	0.460	0.460	0.000	0.000	0.000	0.000
157	A	166	GLN	0	0.002	0.005	27.213	-0.203	-0.203	0.000	0.000	0.000	0.000
158	A	167	LEU	0	-0.021	-0.007	30.169	0.451	0.451	0.000	0.000	0.000	0.000
159	A	168	GLN	0	0.053	0.011	30.782	-0.184	-0.184	0.000	0.000	0.000	0.000
160	A	169	VAL	0	-0.008	-0.003	30.477	0.375	0.375	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.027	-0.016	33.236	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	171	SER	0	-0.021	-0.021	36.131	0.174	0.174	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.028	0.013	33.942	-0.270	-0.270	0.000	0.000	0.000	0.000
164	A	173	TYR	0	0.024	0.025	35.978	0.204	0.204	0.000	0.000	0.000	0.000
165	A	174	LYS	1	0.958	0.978	35.558	8.765	8.765	0.000	0.000	0.000	0.000
166	A	175	THR	0	0.010	-0.002	39.452	0.235	0.235	0.000	0.000	0.000	0.000
167	A	176	THR	0	-0.048	-0.037	42.147	-0.059	-0.059	0.000	0.000	0.000	0.000
168	A	177	THR	0	0.003	0.004	41.056	0.020	0.020	0.000	0.000	0.000	0.000
169	A	178	LYS	1	0.959	0.970	43.513	6.840	6.840	0.000	0.000	0.000	0.000
170	A	179	ASP	-1	-0.885	-0.913	44.267	-6.975	-6.975	0.000	0.000	0.000	0.000
171	A	180	ASN	0	0.016	-0.001	44.224	-0.334	-0.334	0.000	0.000	0.000	0.000
172	A	181	TYR	0	-0.026	0.004	45.927	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	182	ILE	0	0.041	0.030	41.363	0.058	0.058	0.000	0.000	0.000	0.000
174	A	183	ARG	1	0.908	0.951	45.474	6.434	6.434	0.000	0.000	0.000	0.000
175	A	184	THR	0	0.032	0.009	43.909	-0.118	-0.118	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.803	-0.888	45.623	-7.050	-7.050	0.000	0.000	0.000	0.000
177	A	186	PHE	0	-0.009	-0.019	46.237	0.024	0.024	0.000	0.000	0.000	0.000
178	A	187	GLU	-1	-0.908	-0.947	51.486	-5.748	-5.748	0.000	0.000	0.000	0.000
179	A	188	ASN	0	-0.031	-0.013	54.377	0.068	0.068	0.000	0.000	0.000	0.000
180	A	189	ASP	-1	-0.849	-0.931	52.454	-6.326	-6.326	0.000	0.000	0.000	0.000
181	A	190	GLN	0	0.003	-0.003	52.366	-0.170	-0.170	0.000	0.000	0.000	0.000
182	A	191	ASP	-1	-0.810	-0.899	52.815	-6.076	-6.076	0.000	0.000	0.000	0.000
183	A	192	TYR	0	-0.085	-0.049	44.112	-0.167	-0.167	0.000	0.000	0.000	0.000
184	A	193	GLN	0	-0.032	-0.039	48.156	-0.146	-0.146	0.000	0.000	0.000	0.000
185	A	194	GLN	0	0.032	0.018	49.029	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	195	PHE	0	-0.012	-0.001	43.154	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.023	0.001	43.281	-0.210	-0.210	0.000	0.000	0.000	0.000
188	A	197	ASP	-1	-0.830	-0.910	44.702	-6.805	-6.805	0.000	0.000	0.000	0.000
189	A	198	GLU	-1	-0.813	-0.891	46.373	-6.785	-6.785	0.000	0.000	0.000	0.000
190	A	199	THR	0	-0.063	-0.040	40.844	-0.161	-0.161	0.000	0.000	0.000	0.000
191	A	200	LYS	1	0.879	0.955	40.580	7.682	7.682	0.000	0.000	0.000	0.000
192	A	201	ARG	1	0.824	0.896	42.832	6.682	6.682	0.000	0.000	0.000	0.000
193	A	202	LYS	1	0.898	0.944	42.983	7.090	7.090	0.000	0.000	0.000	0.000
194	A	203	SER	0	-0.050	-0.017	38.295	-0.208	-0.208	0.000	0.000	0.000	0.000
195	A	204	VAL	0	-0.022	-0.018	36.039	0.117	0.117	0.000	0.000	0.000	0.000
196	A	205	ILE	0	-0.086	-0.018	33.159	-0.146	-0.146	0.000	0.000	0.000	0.000
197	A	206	ASN	0	0.029	0.019	36.574	0.375	0.375	0.000	0.000	0.000	0.000
198	A	207	SER	0	0.004	-0.022	35.564	-0.253	-0.253	0.000	0.000	0.000	0.000
199	A	208	ASP	-1	-0.914	-0.954	37.059	-8.154	-8.154	0.000	0.000	0.000	0.000
200	A	209	VAL	0	-0.058	-0.015	35.060	0.085	0.085	0.000	0.000	0.000	0.000
201	A	210	ASN	0	0.016	0.007	38.216	0.326	0.326	0.000	0.000	0.000	0.000
202	A	211	VAL	0	-0.031	-0.020	39.816	-0.151	-0.151	0.000	0.000	0.000	0.000
203	A	212	THR	0	-0.008	-0.012	42.492	0.216	0.216	0.000	0.000	0.000	0.000
204	A	213	VAL	0	0.046	0.008	45.522	-0.120	-0.120	0.000	0.000	0.000	0.000
205	A	214	LYS	1	0.940	0.967	46.867	6.500	6.500	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.800	-0.861	41.567	-7.840	-7.840	0.000	0.000	0.000	0.000
207	A	216	ARG	1	0.900	0.971	40.167	8.082	8.082	0.000	0.000	0.000	0.000
208	A	217	ILE	0	-0.001	0.004	38.909	-0.229	-0.229	0.000	0.000	0.000	0.000
209	A	218	MET	0	-0.004	-0.003	33.967	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	219	THR	0	-0.024	-0.023	36.611	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	220	LEU	0	0.000	0.000	30.816	-0.100	-0.100	0.000	0.000	0.000	0.000
212	A	221	SER	0	0.019	-0.003	34.769	0.103	0.103	0.000	0.000	0.000	0.000
213	A	222	THR	0	-0.014	-0.008	32.986	-0.123	-0.123	0.000	0.000	0.000	0.000
214	A	223	CYS	0	-0.030	-0.008	35.172	0.374	0.374	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.785	-0.870	35.769	-8.334	-8.334	0.000	0.000	0.000	0.000
216	A	225	ASP	-1	-0.779	-0.884	36.850	-8.825	-8.825	0.000	0.000	0.000	0.000
217	A	226	ALA	0	0.002	-0.014	39.460	0.151	0.151	0.000	0.000	0.000	0.000
218	A	227	TYR	0	-0.023	-0.020	43.196	0.031	0.031	0.000	0.000	0.000	0.000
219	A	228	SER	0	0.004	0.003	39.861	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.864	-0.930	42.024	-6.985	-6.985	0.000	0.000	0.000	0.000
221	A	230	THR	0	-0.061	-0.001	37.662	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	231	THR	0	0.043	0.011	40.909	0.048	0.048	0.000	0.000	0.000	0.000
223	A	232	LYS	1	0.842	0.909	39.101	7.639	7.639	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.790	0.879	38.074	7.646	7.646	0.000	0.000	0.000	0.000
225	A	234	ILE	0	-0.036	-0.028	33.035	0.131	0.131	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.001	0.010	35.960	-0.097	-0.097	0.000	0.000	0.000	0.000
227	A	236	VAL	0	0.004	0.007	31.706	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	237	VAL	0	-0.006	-0.003	34.883	0.047	0.047	0.000	0.000	0.000	0.000
229	A	238	ALA	0	0.041	0.016	33.491	-0.127	-0.127	0.000	0.000	0.000	0.000
230	A	239	LYS	1	0.866	0.932	35.503	8.352	8.352	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.044	-0.021	35.211	-0.352	-0.352	0.000	0.000	0.000	0.000
232	A	241	ILE	0	-0.005	0.004	33.546	0.284	0.284	0.000	0.000	0.000	0.000
233	A	242	LYS	1	0.814	0.905	33.998	8.802	8.802	0.000	0.000	0.000	0.000
234	A	243	VAL	0	-0.024	-0.015	29.261	0.048	0.048	0.000	0.000	0.000	0.000
235	A	244	SER	-1	-0.799	-0.890	31.428	-9.620	-9.620	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLY)