FMO DATABASE

FMODB ID: 972V2

Calculation Name: 4X55-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 1-({(2r)-2-[(1r)-1-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2h-1,3-thiazin-5-yl}methyl)pyridinium

Ligand 3-letter code: CTJ

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X55

Chain ID: B

ChEMBL ID:

UniProt ID: G5DE28

Base Structure: X-ray

Registration Date: 2025-10-04

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3150648.530976
FMO2-HF: Nuclear repulsion	3055859.202843
FMO2-HF: Total energy	-94789.328133
FMO2-MP2: Total energy	-95064.633152

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:37:ASN)

Summations of interaction energy for fragment #1(A:37:ASN)

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.
-65.035	-55.697	10.064	-6.766	-12.635	-0.02

Interaction energy analysis for fragmet #1(A:37:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.900

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	39	VAL	0	0.050	0.039	2.203	-0.492	1.447	3.601	-2.059	-3.481	0.012
4	A	40	ILE	0	0.003	-0.001	2.617	-5.348	-2.468	0.878	-1.005	-2.752	0.008
5	A	41	HIS	0	-0.093	-0.050	4.655	1.432	1.586	-0.001	-0.041	-0.111	0.000
28	A	64	TYR	0	-0.011	-0.018	2.336	-15.947	-14.750	1.960	-1.019	-2.138	-0.008
29	A	65	GLY	0	0.045	0.012	4.335	8.725	8.850	-0.001	-0.010	-0.114	0.000
233	A	269	GLN	0	-0.015	-0.002	2.323	-3.918	-2.154	3.452	-2.092	-3.125	-0.027
234	A	270	LEU	0	-0.068	-0.040	2.643	-11.177	-9.927	0.176	-0.539	-0.887	-0.005
235	A	271	ASN	0	-0.067	-0.025	5.102	3.489	3.518	-0.001	-0.001	-0.027	0.000
6	A	42	GLN	0	0.042	0.012	6.600	3.493	3.493	0.000	0.000	0.000	0.000
7	A	43	TYR	0	-0.005	-0.007	6.594	1.542	1.542	0.000	0.000	0.000	0.000
8	A	44	PHE	0	-0.028	0.007	7.498	1.904	1.904	0.000	0.000	0.000	0.000
9	A	45	ASP	-1	-0.781	-0.870	10.353	-26.039	-26.039	0.000	0.000	0.000	0.000
10	A	46	GLU	-1	-0.846	-0.915	11.902	-19.650	-19.650	0.000	0.000	0.000	0.000
11	A	47	LYS	0	-0.041	-0.013	13.422	1.608	1.608	0.000	0.000	0.000	0.000
12	A	48	ASN	0	-0.049	-0.017	15.801	0.979	0.979	0.000	0.000	0.000	0.000
13	A	49	THR	0	-0.057	-0.051	14.087	0.724	0.724	0.000	0.000	0.000	0.000
14	A	50	SER	0	0.047	0.034	13.727	-1.586	-1.586	0.000	0.000	0.000	0.000
15	A	51	GLY	0	-0.022	-0.040	11.985	1.418	1.418	0.000	0.000	0.000	0.000
16	A	52	VAL	0	-0.072	-0.018	8.334	-2.749	-2.749	0.000	0.000	0.000	0.000
17	A	53	LEU	0	0.043	0.016	6.878	2.634	2.634	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.021	-0.013	8.016	-4.676	-4.676	0.000	0.000	0.000	0.000
19	A	55	ILE	0	-0.001	-0.007	7.904	1.054	1.054	0.000	0.000	0.000	0.000
20	A	56	GLN	0	0.025	0.001	10.614	-0.243	-0.243	0.000	0.000	0.000	0.000
21	A	57	THR	0	-0.004	-0.010	11.088	0.081	0.081	0.000	0.000	0.000	0.000
22	A	58	ASP	-1	-0.874	-0.937	14.117	-16.327	-16.327	0.000	0.000	0.000	0.000
23	A	59	LYS	1	0.966	0.980	17.528	14.662	14.662	0.000	0.000	0.000	0.000
24	A	60	LYS	1	0.871	0.952	9.145	31.205	31.205	0.000	0.000	0.000	0.000
25	A	61	ILE	0	0.056	0.030	11.457	-0.551	-0.551	0.000	0.000	0.000	0.000
26	A	62	ASN	0	-0.040	-0.029	6.307	0.953	0.953	0.000	0.000	0.000	0.000
27	A	63	LEU	0	0.013	0.017	6.897	2.324	2.324	0.000	0.000	0.000	0.000
30	A	66	ASN	0	-0.018	-0.028	5.764	-5.234	-5.234	0.000	0.000	0.000	0.000
31	A	67	ALA	0	0.007	0.014	8.563	1.903	1.903	0.000	0.000	0.000	0.000
32	A	68	LEU	0	0.010	-0.004	5.330	1.834	1.834	0.000	0.000	0.000	0.000
33	A	69	SER	0	0.012	0.009	9.471	0.814	0.814	0.000	0.000	0.000	0.000
34	A	70	ARG	1	0.891	0.950	12.877	20.512	20.512	0.000	0.000	0.000	0.000
35	A	71	ALA	0	0.036	0.007	11.456	1.255	1.255	0.000	0.000	0.000	0.000
36	A	72	ASN	0	-0.030	-0.021	13.574	1.374	1.374	0.000	0.000	0.000	0.000
37	A	73	THR	0	-0.039	-0.010	16.654	1.054	1.054	0.000	0.000	0.000	0.000
38	A	74	GLU	-1	-0.900	-0.959	18.566	-12.920	-12.920	0.000	0.000	0.000	0.000
39	A	75	TYR	0	-0.030	-0.024	16.559	0.310	0.310	0.000	0.000	0.000	0.000
40	A	76	VAL	0	0.029	0.026	22.613	0.126	0.126	0.000	0.000	0.000	0.000
41	A	77	PRO	0	0.003	0.022	23.251	-0.441	-0.441	0.000	0.000	0.000	0.000
42	A	78	ALA	0	0.037	0.006	23.776	-0.270	-0.270	0.000	0.000	0.000	0.000
43	A	79	SER	0	-0.021	-0.022	25.927	0.076	0.076	0.000	0.000	0.000	0.000
44	A	80	THR	0	-0.058	-0.045	20.822	0.390	0.390	0.000	0.000	0.000	0.000
45	A	81	PHE	0	0.060	0.010	24.104	0.156	0.156	0.000	0.000	0.000	0.000
46	A	82	ASP	-1	-0.809	-0.909	27.282	-10.454	-10.454	0.000	0.000	0.000	0.000
47	A	83	MET	0	0.002	-0.002	22.083	0.297	0.297	0.000	0.000	0.000	0.000
48	A	84	LEU	0	0.015	0.011	27.887	0.261	0.261	0.000	0.000	0.000	0.000
49	A	85	ASN	0	-0.035	-0.023	29.658	0.557	0.557	0.000	0.000	0.000	0.000
50	A	86	ALA	0	0.046	0.017	31.131	0.346	0.346	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.024	0.000	28.484	0.286	0.286	0.000	0.000	0.000	0.000
52	A	88	ILE	0	0.013	0.008	32.851	0.319	0.319	0.000	0.000	0.000	0.000
53	A	89	GLY	0	0.023	0.007	35.454	0.309	0.309	0.000	0.000	0.000	0.000
54	A	90	LEU	0	-0.038	-0.015	34.228	0.267	0.267	0.000	0.000	0.000	0.000
55	A	91	GLU	-1	-0.844	-0.913	36.383	-8.570	-8.570	0.000	0.000	0.000	0.000
56	A	92	ASN	0	-0.133	-0.085	38.309	0.400	0.400	0.000	0.000	0.000	0.000
57	A	93	GLN	0	-0.034	-0.020	40.890	0.328	0.328	0.000	0.000	0.000	0.000
58	A	94	LYS	1	0.873	0.954	40.507	7.570	7.570	0.000	0.000	0.000	0.000
59	A	95	THR	0	-0.032	-0.040	38.058	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	96	ASP	-1	-0.824	-0.913	39.913	-7.558	-7.558	0.000	0.000	0.000	0.000
61	A	97	ILE	0	-0.023	-0.025	35.971	-0.076	-0.076	0.000	0.000	0.000	0.000
62	A	98	ASN	0	-0.093	-0.051	38.335	-0.163	-0.163	0.000	0.000	0.000	0.000
63	A	99	GLU	-1	-0.806	-0.831	41.021	-7.469	-7.469	0.000	0.000	0.000	0.000
64	A	100	ILE	0	-0.035	-0.022	41.070	-0.195	-0.195	0.000	0.000	0.000	0.000
65	A	101	PHE	0	-0.024	-0.020	40.258	0.096	0.096	0.000	0.000	0.000	0.000
66	A	102	LYS	1	0.886	0.943	42.323	7.167	7.167	0.000	0.000	0.000	0.000
67	A	103	TRP	0	-0.056	-0.020	42.171	0.107	0.107	0.000	0.000	0.000	0.000
68	A	104	LYS	1	0.823	0.886	43.690	6.767	6.767	0.000	0.000	0.000	0.000
69	A	105	GLY	0	0.011	0.016	44.199	0.182	0.182	0.000	0.000	0.000	0.000
70	A	106	GLU	-1	-0.873	-0.951	43.218	-7.203	-7.203	0.000	0.000	0.000	0.000
71	A	107	LYS	1	0.783	0.885	39.780	7.570	7.570	0.000	0.000	0.000	0.000
72	A	108	ARG	1	0.865	0.948	34.343	8.731	8.731	0.000	0.000	0.000	0.000
73	A	109	SER	0	-0.025	-0.027	35.019	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	110	PHE	0	0.032	0.014	30.749	-0.140	-0.140	0.000	0.000	0.000	0.000
75	A	111	THR	0	0.014	-0.011	35.468	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	112	ALA	0	-0.005	0.004	33.662	0.135	0.135	0.000	0.000	0.000	0.000
77	A	113	TRP	0	0.005	-0.049	30.331	0.139	0.139	0.000	0.000	0.000	0.000
78	A	114	GLU	-1	-0.734	-0.820	36.972	-7.733	-7.733	0.000	0.000	0.000	0.000
79	A	115	LYS	1	0.794	0.913	36.664	8.620	8.620	0.000	0.000	0.000	0.000
80	A	116	ASP	-1	-0.692	-0.824	40.319	-7.271	-7.271	0.000	0.000	0.000	0.000
81	A	117	MET	0	-0.088	-0.039	36.089	-0.218	-0.218	0.000	0.000	0.000	0.000
82	A	118	THR	0	0.109	0.057	37.041	0.045	0.045	0.000	0.000	0.000	0.000
83	A	119	LEU	0	0.064	0.028	34.177	-0.203	-0.203	0.000	0.000	0.000	0.000
84	A	120	GLY	0	0.061	0.016	32.276	-0.303	-0.303	0.000	0.000	0.000	0.000
85	A	121	GLU	-1	-0.786	-0.870	31.649	-9.455	-9.455	0.000	0.000	0.000	0.000
86	A	122	ALA	0	0.026	-0.008	32.384	-0.220	-0.220	0.000	0.000	0.000	0.000
87	A	123	MET	0	-0.055	-0.006	27.646	-0.324	-0.324	0.000	0.000	0.000	0.000
88	A	124	LYS	1	0.925	0.961	27.562	9.487	9.487	0.000	0.000	0.000	0.000
89	A	125	LEU	0	-0.052	-0.029	27.825	-0.242	-0.242	0.000	0.000	0.000	0.000
90	A	126	SER	0	0.012	-0.007	27.538	-0.209	-0.209	0.000	0.000	0.000	0.000
91	A	127	ALA	0	0.030	0.027	29.499	0.057	0.057	0.000	0.000	0.000	0.000
92	A	128	VAL	0	0.014	0.017	31.285	0.227	0.227	0.000	0.000	0.000	0.000
93	A	129	PRO	0	0.024	0.002	33.598	0.080	0.080	0.000	0.000	0.000	0.000
94	A	130	VAL	0	0.021	0.011	35.671	0.174	0.174	0.000	0.000	0.000	0.000
95	A	131	TYR	0	0.016	0.005	32.126	0.083	0.083	0.000	0.000	0.000	0.000
96	A	132	GLN	0	-0.032	-0.023	35.157	0.116	0.116	0.000	0.000	0.000	0.000
97	A	133	GLU	-1	-0.852	-0.897	37.512	-7.236	-7.236	0.000	0.000	0.000	0.000
98	A	134	LEU	0	0.023	0.022	35.519	0.166	0.166	0.000	0.000	0.000	0.000
99	A	135	ALA	0	0.040	0.013	36.274	0.100	0.100	0.000	0.000	0.000	0.000
100	A	136	ARG	1	0.857	0.905	38.232	7.882	7.882	0.000	0.000	0.000	0.000
101	A	137	ARG	1	0.695	0.812	41.601	7.727	7.727	0.000	0.000	0.000	0.000
102	A	138	ILE	0	-0.043	-0.020	36.816	0.144	0.144	0.000	0.000	0.000	0.000
103	A	139	GLY	0	0.046	0.033	41.060	0.159	0.159	0.000	0.000	0.000	0.000
104	A	140	LEU	0	0.009	-0.009	39.372	-0.203	-0.203	0.000	0.000	0.000	0.000
105	A	141	ASP	-1	-0.877	-0.941	40.131	-7.494	-7.494	0.000	0.000	0.000	0.000
106	A	142	LEU	0	-0.053	-0.018	39.845	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	143	MET	0	0.024	0.029	35.302	-0.292	-0.292	0.000	0.000	0.000	0.000
108	A	144	GLN	0	-0.012	-0.025	34.544	-0.286	-0.286	0.000	0.000	0.000	0.000
109	A	145	LYS	1	0.950	0.980	36.452	7.710	7.710	0.000	0.000	0.000	0.000
110	A	146	GLU	-1	-0.786	-0.878	35.186	-9.056	-9.056	0.000	0.000	0.000	0.000
111	A	147	VAL	0	0.009	0.004	30.767	-0.291	-0.291	0.000	0.000	0.000	0.000
112	A	148	LYS	1	0.839	0.926	31.598	9.228	9.228	0.000	0.000	0.000	0.000
113	A	149	ARG	1	0.737	0.858	33.287	9.113	9.113	0.000	0.000	0.000	0.000
114	A	150	ILE	0	-0.032	-0.019	28.640	-0.140	-0.140	0.000	0.000	0.000	0.000
115	A	151	GLY	0	0.007	0.023	28.779	-0.358	-0.358	0.000	0.000	0.000	0.000
116	A	152	PHE	0	-0.019	-0.016	24.210	-0.432	-0.432	0.000	0.000	0.000	0.000
117	A	153	GLY	0	0.032	0.012	24.587	0.192	0.192	0.000	0.000	0.000	0.000
118	A	154	ASN	0	0.001	-0.006	25.492	0.092	0.092	0.000	0.000	0.000	0.000
119	A	155	ALA	0	-0.011	0.001	28.312	0.486	0.486	0.000	0.000	0.000	0.000
120	A	156	GLU	-1	-0.919	-0.953	30.562	-9.442	-9.442	0.000	0.000	0.000	0.000
121	A	157	ILE	0	-0.007	-0.016	32.369	-0.178	-0.178	0.000	0.000	0.000	0.000
122	A	158	GLY	0	-0.014	-0.005	34.810	0.117	0.117	0.000	0.000	0.000	0.000
123	A	159	GLN	0	-0.014	-0.026	37.493	0.331	0.331	0.000	0.000	0.000	0.000
124	A	160	GLN	0	0.047	0.028	38.418	0.149	0.149	0.000	0.000	0.000	0.000
125	A	161	VAL	0	0.026	0.006	37.576	-0.270	-0.270	0.000	0.000	0.000	0.000
126	A	162	ASP	-1	-0.830	-0.906	37.281	-8.155	-8.155	0.000	0.000	0.000	0.000
127	A	163	ASN	0	0.018	-0.002	34.662	-0.169	-0.169	0.000	0.000	0.000	0.000
128	A	164	PHE	0	0.047	0.036	32.088	-0.316	-0.316	0.000	0.000	0.000	0.000
129	A	165	TRP	0	-0.015	-0.005	28.929	-0.137	-0.137	0.000	0.000	0.000	0.000
130	A	166	LEU	0	-0.067	-0.034	28.429	-0.469	-0.469	0.000	0.000	0.000	0.000
131	A	167	VAL	0	-0.026	-0.018	29.578	-0.227	-0.227	0.000	0.000	0.000	0.000
132	A	168	GLY	0	0.026	0.044	30.461	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	169	PRO	0	-0.065	-0.046	31.190	0.323	0.323	0.000	0.000	0.000	0.000
134	A	170	LEU	0	-0.032	0.014	28.109	-0.247	-0.247	0.000	0.000	0.000	0.000
135	A	171	LYS	1	0.918	0.943	24.876	11.602	11.602	0.000	0.000	0.000	0.000
136	A	172	VAL	0	0.027	0.017	21.431	0.194	0.194	0.000	0.000	0.000	0.000
137	A	173	THR	0	0.034	0.019	17.934	-0.336	-0.336	0.000	0.000	0.000	0.000
138	A	174	PRO	0	-0.027	-0.023	14.324	0.114	0.114	0.000	0.000	0.000	0.000
139	A	175	ILE	0	-0.019	0.005	13.175	-0.806	-0.806	0.000	0.000	0.000	0.000
140	A	176	GLN	0	0.103	0.053	16.198	0.292	0.292	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.779	-0.843	18.188	-14.534	-14.534	0.000	0.000	0.000	0.000
142	A	178	VAL	0	-0.046	-0.016	14.083	0.380	0.380	0.000	0.000	0.000	0.000
143	A	179	GLU	-1	-0.891	-0.951	17.130	-16.360	-16.360	0.000	0.000	0.000	0.000
144	A	180	PHE	0	0.030	0.010	19.745	0.727	0.727	0.000	0.000	0.000	0.000
145	A	181	VAL	0	-0.007	-0.005	18.364	0.626	0.626	0.000	0.000	0.000	0.000
146	A	182	SER	0	-0.004	0.006	18.378	0.417	0.417	0.000	0.000	0.000	0.000
147	A	183	GLN	0	-0.035	-0.018	20.285	0.275	0.275	0.000	0.000	0.000	0.000
148	A	184	LEU	0	0.003	0.011	23.932	0.510	0.510	0.000	0.000	0.000	0.000
149	A	185	ALA	0	0.009	0.014	21.233	0.498	0.498	0.000	0.000	0.000	0.000
150	A	186	HIS	0	-0.039	-0.036	19.218	0.405	0.405	0.000	0.000	0.000	0.000
151	A	187	THR	0	-0.072	-0.032	24.390	0.471	0.471	0.000	0.000	0.000	0.000
152	A	188	GLN	0	-0.016	-0.009	25.690	0.462	0.462	0.000	0.000	0.000	0.000
153	A	189	LEU	0	0.012	0.015	26.041	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	190	PRO	0	-0.025	0.000	29.208	0.312	0.312	0.000	0.000	0.000	0.000
155	A	191	PHE	0	0.028	-0.004	30.850	0.225	0.225	0.000	0.000	0.000	0.000
156	A	192	SER	0	0.058	0.022	33.935	-0.187	-0.187	0.000	0.000	0.000	0.000
157	A	193	GLU	-1	-0.890	-0.945	32.821	-9.421	-9.421	0.000	0.000	0.000	0.000
158	A	194	LYS	1	0.874	0.939	32.980	8.596	8.596	0.000	0.000	0.000	0.000
159	A	195	VAL	0	0.007	0.005	33.623	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	196	GLN	0	0.055	0.009	29.130	-0.594	-0.594	0.000	0.000	0.000	0.000
161	A	197	ALA	0	-0.006	-0.004	29.685	-0.298	-0.298	0.000	0.000	0.000	0.000
162	A	198	ASN	0	-0.016	-0.004	30.748	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	199	VAL	0	0.026	0.005	28.047	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	200	LYS	1	0.866	0.934	25.578	11.628	11.628	0.000	0.000	0.000	0.000
165	A	201	ASN	0	-0.002	-0.003	26.706	-0.530	-0.530	0.000	0.000	0.000	0.000
166	A	202	MET	0	-0.106	-0.029	29.246	0.216	0.216	0.000	0.000	0.000	0.000
167	A	203	LEU	0	-0.019	-0.012	24.014	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	204	LEU	0	-0.016	0.013	22.729	-0.569	-0.569	0.000	0.000	0.000	0.000
169	A	205	LEU	0	-0.095	-0.031	19.911	0.378	0.378	0.000	0.000	0.000	0.000
170	A	206	GLU	-1	-0.837	-0.924	18.643	-14.984	-14.984	0.000	0.000	0.000	0.000
171	A	207	GLU	-1	-0.863	-0.924	21.146	-11.999	-11.999	0.000	0.000	0.000	0.000
172	A	208	SER	0	-0.040	-0.018	18.528	0.233	0.233	0.000	0.000	0.000	0.000
173	A	209	ASN	0	-0.029	-0.021	17.092	0.096	0.096	0.000	0.000	0.000	0.000
174	A	210	GLY	0	0.034	0.020	20.520	-0.097	-0.097	0.000	0.000	0.000	0.000
175	A	211	TYR	0	-0.006	0.006	14.756	-0.194	-0.194	0.000	0.000	0.000	0.000
176	A	212	LYS	1	0.858	0.925	18.928	12.236	12.236	0.000	0.000	0.000	0.000
177	A	213	ILE	0	0.015	0.003	15.444	-0.794	-0.794	0.000	0.000	0.000	0.000
178	A	214	PHE	0	0.045	0.014	18.804	0.868	0.868	0.000	0.000	0.000	0.000
179	A	215	GLY	0	0.018	-0.011	19.268	-1.048	-1.048	0.000	0.000	0.000	0.000
180	A	216	LYS	1	0.748	0.887	20.616	12.291	12.291	0.000	0.000	0.000	0.000
181	A	217	THR	0	-0.023	-0.013	19.945	-0.571	-0.571	0.000	0.000	0.000	0.000
182	A	218	GLY	0	0.047	0.015	21.201	0.644	0.644	0.000	0.000	0.000	0.000
183	A	219	TRP	0	-0.034	-0.032	21.757	-0.766	-0.766	0.000	0.000	0.000	0.000
184	A	220	ALA	0	0.005	0.027	23.917	0.545	0.545	0.000	0.000	0.000	0.000
185	A	221	MET	0	-0.023	-0.004	25.970	-0.317	-0.317	0.000	0.000	0.000	0.000
186	A	222	ASP	-1	-0.786	-0.893	26.556	-11.042	-11.042	0.000	0.000	0.000	0.000
187	A	223	ILE	0	-0.005	-0.010	28.638	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	224	LYS	1	0.874	0.938	25.920	11.808	11.808	0.000	0.000	0.000	0.000
189	A	225	SER	0	-0.029	-0.028	22.797	-0.249	-0.249	0.000	0.000	0.000	0.000
190	A	226	GLN	0	-0.016	0.001	23.923	-0.286	-0.286	0.000	0.000	0.000	0.000
191	A	227	VAL	0	0.013	0.022	19.053	-0.575	-0.575	0.000	0.000	0.000	0.000
192	A	228	GLY	0	-0.010	-0.012	19.100	0.826	0.826	0.000	0.000	0.000	0.000
193	A	229	TRP	0	0.010	-0.015	17.271	-1.624	-1.624	0.000	0.000	0.000	0.000
194	A	230	LEU	0	-0.032	-0.031	15.925	0.858	0.858	0.000	0.000	0.000	0.000
195	A	231	THR	0	-0.005	-0.021	15.657	-1.819	-1.819	0.000	0.000	0.000	0.000
196	A	232	GLY	0	0.014	-0.011	17.002	1.173	1.173	0.000	0.000	0.000	0.000
197	A	233	TRP	0	-0.002	0.002	16.326	-0.703	-0.703	0.000	0.000	0.000	0.000
198	A	234	VAL	0	-0.001	0.012	13.442	0.555	0.555	0.000	0.000	0.000	0.000
199	A	235	GLU	-1	-0.934	-0.965	16.370	-13.018	-13.018	0.000	0.000	0.000	0.000
200	A	236	GLN	0	-0.042	-0.035	12.944	0.296	0.296	0.000	0.000	0.000	0.000
201	A	237	PRO	0	0.020	0.004	18.057	0.597	0.597	0.000	0.000	0.000	0.000
202	A	238	ASP	-1	-0.900	-0.951	19.525	-14.427	-14.427	0.000	0.000	0.000	0.000
203	A	239	GLY	0	0.007	0.010	21.585	0.378	0.378	0.000	0.000	0.000	0.000
204	A	240	LYS	1	0.860	0.942	17.191	15.392	15.392	0.000	0.000	0.000	0.000
205	A	241	ILE	0	0.000	0.011	18.110	-0.371	-0.371	0.000	0.000	0.000	0.000
206	A	242	VAL	0	-0.028	-0.015	11.318	-0.730	-0.730	0.000	0.000	0.000	0.000
207	A	243	ALA	0	0.005	0.013	14.704	0.270	0.270	0.000	0.000	0.000	0.000
208	A	244	PHE	0	0.005	-0.016	12.267	-2.265	-2.265	0.000	0.000	0.000	0.000
209	A	245	ALA	0	0.033	0.011	12.704	1.837	1.837	0.000	0.000	0.000	0.000
210	A	246	LEU	0	-0.047	-0.001	10.934	-2.019	-2.019	0.000	0.000	0.000	0.000
211	A	247	ASN	0	-0.021	-0.003	12.911	1.613	1.613	0.000	0.000	0.000	0.000
212	A	248	MET	0	0.029	0.007	13.677	-1.717	-1.717	0.000	0.000	0.000	0.000
213	A	249	GLU	-1	-0.912	-0.950	15.449	-14.450	-14.450	0.000	0.000	0.000	0.000
214	A	250	MET	0	-0.020	0.008	18.206	-0.805	-0.805	0.000	0.000	0.000	0.000
215	A	251	ARG	1	0.847	0.889	18.952	15.158	15.158	0.000	0.000	0.000	0.000
216	A	252	SER	0	-0.012	-0.019	23.489	-0.053	-0.053	0.000	0.000	0.000	0.000
217	A	253	GLU	-1	-0.842	-0.897	23.450	-12.492	-12.492	0.000	0.000	0.000	0.000
218	A	254	MET	0	-0.054	0.011	18.470	-0.138	-0.138	0.000	0.000	0.000	0.000
219	A	255	PRO	0	0.035	0.027	21.580	0.410	0.410	0.000	0.000	0.000	0.000
220	A	256	ALA	0	0.049	0.005	21.792	-0.616	-0.616	0.000	0.000	0.000	0.000
221	A	257	SER	0	0.017	0.008	21.117	-0.400	-0.400	0.000	0.000	0.000	0.000
222	A	258	ILE	0	0.021	0.009	16.620	-0.599	-0.599	0.000	0.000	0.000	0.000
223	A	259	ARG	1	0.879	0.929	15.843	13.367	13.367	0.000	0.000	0.000	0.000
224	A	260	ASN	0	-0.028	-0.026	15.073	-1.149	-1.149	0.000	0.000	0.000	0.000
225	A	261	GLU	-1	-0.835	-0.897	14.869	-19.462	-19.462	0.000	0.000	0.000	0.000
226	A	262	LEU	0	0.066	0.026	10.261	-0.947	-0.947	0.000	0.000	0.000	0.000
227	A	263	LEU	0	0.003	0.015	10.613	-2.684	-2.684	0.000	0.000	0.000	0.000
228	A	264	MET	0	-0.008	-0.007	10.941	-2.147	-2.147	0.000	0.000	0.000	0.000
229	A	265	LYS	1	0.812	0.901	9.461	19.932	19.932	0.000	0.000	0.000	0.000
230	A	266	SER	0	-0.020	-0.035	6.715	-2.846	-2.846	0.000	0.000	0.000	0.000
231	A	267	LEU	0	0.007	-0.006	6.404	-3.903	-3.903	0.000	0.000	0.000	0.000
232	A	268	LYS	1	0.912	0.976	8.379	19.758	19.758	0.000	0.000	0.000	0.000
236	A	272	ILE	0	-0.018	-0.009	8.107	1.304	1.304	0.000	0.000	0.000	0.000
237	A	273	ILE	-1	-0.873	-0.931	10.500	-19.093	-19.093	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:37:ASN)