FMO DATABASE

FMODB ID: LQ929

Calculation Name: 1MQO-A-Xray547

Preferred Name: Metallo-beta-lactamase type 2

Target Type: SINGLE PROTEIN

Ligand Name: citric acid | cadmium ion

Ligand 3-letter code: CIT | CD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MQO

Chain ID: A

ChEMBL ID: CHEMBL4295695

UniProt ID: P04190

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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2700656.941817
FMO2-HF: Nuclear repulsion	2616738.76743
FMO2-HF: Total energy	-83918.174387
FMO2-MP2: Total energy	-84167.511225

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:33:THR)

Summations of interaction energy for fragment #1(A:33: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.
28.992	35.151	7.232	-5.298	-8.092	-0.047

Interaction energy analysis for fragmet #1(A:33:THR)

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 : 0.906

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	35	ILE	0	-0.016	-0.003	2.988	1.673	3.947	0.040	-0.894	-1.420	-0.004
13	A	45	SER	0	0.015	-0.006	4.663	-7.789	-7.683	-0.001	-0.025	-0.080	0.000
14	A	47	GLN	0	-0.085	-0.040	2.015	-17.485	-15.294	5.927	-3.459	-4.659	-0.037
15	A	48	LEU	0	0.025	0.021	3.768	-4.377	-3.966	0.001	-0.227	-0.185	-0.001
20	A	53	TRP	0	0.012	-0.005	2.491	-11.820	-10.703	1.266	-0.690	-1.692	-0.005
68	A	103	LYS	1	0.863	0.960	4.432	38.250	38.310	-0.001	-0.003	-0.056	0.000
4	A	36	LYS	1	0.976	0.993	5.497	26.281	26.281	0.000	0.000	0.000	0.000
5	A	37	ASN	0	0.040	0.021	9.372	-0.602	-0.602	0.000	0.000	0.000	0.000
6	A	38	GLU	-1	-0.918	-0.963	12.505	-16.910	-16.910	0.000	0.000	0.000	0.000
7	A	39	THR	0	-0.012	-0.001	15.314	0.837	0.837	0.000	0.000	0.000	0.000
8	A	40	GLY	0	-0.037	-0.012	13.365	0.299	0.299	0.000	0.000	0.000	0.000
9	A	41	THR	0	0.018	0.013	14.442	-0.771	-0.771	0.000	0.000	0.000	0.000
10	A	42	ILE	0	0.007	0.011	11.851	-0.192	-0.192	0.000	0.000	0.000	0.000
11	A	43	SER	0	-0.007	-0.010	8.568	-0.783	-0.783	0.000	0.000	0.000	0.000
12	A	44	ILE	0	-0.016	-0.009	5.756	1.167	1.167	0.000	0.000	0.000	0.000
16	A	49	ASN	0	0.012	-0.004	6.465	2.105	2.105	0.000	0.000	0.000	0.000
17	A	50	LYS	1	0.948	0.972	6.628	21.904	21.904	0.000	0.000	0.000	0.000
18	A	51	ASN	0	0.014	0.003	7.695	-1.569	-1.569	0.000	0.000	0.000	0.000
19	A	52	VAL	0	0.018	0.027	8.830	2.186	2.186	0.000	0.000	0.000	0.000
21	A	54	VAL	0	0.067	0.035	7.616	3.923	3.923	0.000	0.000	0.000	0.000
22	A	55	HIS	1	0.731	0.852	8.737	17.182	17.182	0.000	0.000	0.000	0.000
23	A	56	THR	0	0.024	-0.005	11.381	0.147	0.147	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.742	-0.832	13.322	-21.428	-21.428	0.000	0.000	0.000	0.000
25	A	58	LEU	0	-0.027	-0.012	16.249	0.476	0.476	0.000	0.000	0.000	0.000
26	A	59	GLY	0	0.054	0.033	18.751	0.462	0.462	0.000	0.000	0.000	0.000
27	A	60	SER	0	-0.066	-0.048	22.088	0.233	0.233	0.000	0.000	0.000	0.000
28	A	61	PHE	0	0.014	0.002	25.580	0.153	0.153	0.000	0.000	0.000	0.000
29	A	62	ASN	0	-0.026	-0.023	27.744	0.294	0.294	0.000	0.000	0.000	0.000
30	A	63	GLY	0	0.028	0.029	30.196	0.256	0.256	0.000	0.000	0.000	0.000
31	A	64	GLU	-1	-0.929	-0.945	25.552	-12.159	-12.159	0.000	0.000	0.000	0.000
32	A	66	ALA	0	-0.006	0.001	23.221	-0.174	-0.174	0.000	0.000	0.000	0.000
33	A	67	VAL	0	0.017	-0.003	21.482	-0.318	-0.318	0.000	0.000	0.000	0.000
34	A	68	PRO	0	0.009	0.019	16.353	-0.306	-0.306	0.000	0.000	0.000	0.000
35	A	69	SER	0	-0.025	-0.003	17.754	0.380	0.380	0.000	0.000	0.000	0.000
36	A	70	ASN	0	-0.021	-0.015	13.825	-1.739	-1.739	0.000	0.000	0.000	0.000
37	A	71	GLY	0	0.046	0.029	14.065	1.825	1.825	0.000	0.000	0.000	0.000
38	A	72	LEU	0	-0.052	-0.017	11.430	-2.291	-2.291	0.000	0.000	0.000	0.000
39	A	73	VAL	0	0.010	0.003	10.018	1.664	1.664	0.000	0.000	0.000	0.000
40	A	74	LEU	0	-0.020	-0.008	10.899	-2.060	-2.060	0.000	0.000	0.000	0.000
41	A	75	ASN	0	0.063	0.030	9.716	3.247	3.247	0.000	0.000	0.000	0.000
42	A	76	THR	0	-0.023	-0.020	12.514	0.331	0.331	0.000	0.000	0.000	0.000
43	A	77	SER	0	-0.003	-0.017	16.015	-0.156	-0.156	0.000	0.000	0.000	0.000
44	A	78	LYS	1	0.924	0.953	18.333	13.291	13.291	0.000	0.000	0.000	0.000
45	A	79	GLY	0	0.069	0.052	18.415	0.722	0.722	0.000	0.000	0.000	0.000
46	A	80	LEU	0	-0.045	0.009	13.065	-1.054	-1.054	0.000	0.000	0.000	0.000
47	A	81	VAL	0	0.009	0.004	15.720	1.013	1.013	0.000	0.000	0.000	0.000
48	A	82	LEU	0	0.010	0.005	14.567	-1.483	-1.483	0.000	0.000	0.000	0.000
49	A	83	VAL	0	-0.040	-0.018	15.989	1.105	1.105	0.000	0.000	0.000	0.000
50	A	84	ASP	-1	-0.685	-0.830	16.932	-16.145	-16.145	0.000	0.000	0.000	0.000
51	A	85	SER	0	-0.015	0.001	17.872	-0.916	-0.916	0.000	0.000	0.000	0.000
52	A	86	SER	0	-0.017	-0.059	18.243	-0.715	-0.715	0.000	0.000	0.000	0.000
53	A	87	TRP	0	0.020	0.010	19.639	1.121	1.121	0.000	0.000	0.000	0.000
54	A	88	ASP	-1	-0.777	-0.870	22.870	-12.601	-12.601	0.000	0.000	0.000	0.000
55	A	89	ASP	-1	-0.757	-0.852	23.044	-12.223	-12.223	0.000	0.000	0.000	0.000
56	A	90	LYS	1	0.891	0.965	22.111	12.775	12.775	0.000	0.000	0.000	0.000
57	A	91	LEU	0	0.029	0.006	18.280	-0.604	-0.604	0.000	0.000	0.000	0.000
58	A	92	THR	0	-0.019	-0.024	18.348	-1.122	-1.122	0.000	0.000	0.000	0.000
59	A	93	LYS	1	0.797	0.880	19.302	11.456	11.456	0.000	0.000	0.000	0.000
60	A	94	GLU	-1	-0.888	-0.959	16.811	-16.223	-16.223	0.000	0.000	0.000	0.000
61	A	95	LEU	0	-0.033	-0.008	13.306	-1.226	-1.226	0.000	0.000	0.000	0.000
62	A	96	ILE	0	-0.026	-0.014	14.406	-1.131	-1.131	0.000	0.000	0.000	0.000
63	A	97	GLU	-1	-0.749	-0.846	15.661	-15.208	-15.208	0.000	0.000	0.000	0.000
64	A	98	MET	0	-0.040	-0.003	10.224	-1.404	-1.404	0.000	0.000	0.000	0.000
65	A	99	VAL	0	-0.017	-0.017	10.662	-1.476	-1.476	0.000	0.000	0.000	0.000
66	A	100	GLU	-1	-0.752	-0.856	12.132	-15.654	-15.654	0.000	0.000	0.000	0.000
67	A	102	LYS	1	0.960	0.987	13.556	18.604	18.604	0.000	0.000	0.000	0.000
69	A	104	PHE	0	-0.048	-0.045	7.200	-1.564	-1.564	0.000	0.000	0.000	0.000
70	A	105	GLN	0	-0.052	-0.018	11.463	1.610	1.610	0.000	0.000	0.000	0.000
71	A	106	LYS	1	0.823	0.908	13.540	20.704	20.704	0.000	0.000	0.000	0.000
72	A	107	ARG	1	0.902	0.926	16.778	13.544	13.544	0.000	0.000	0.000	0.000
73	A	109	VAL	0	-0.005	-0.007	16.702	-0.468	-0.468	0.000	0.000	0.000	0.000
74	A	110	THR	0	-0.033	-0.026	19.150	0.521	0.521	0.000	0.000	0.000	0.000
75	A	111	ASP	-1	-0.822	-0.875	20.701	-12.090	-12.090	0.000	0.000	0.000	0.000
76	A	112	VAL	0	0.022	0.012	19.785	-0.914	-0.914	0.000	0.000	0.000	0.000
77	A	113	ILE	0	-0.026	-0.008	20.531	0.761	0.761	0.000	0.000	0.000	0.000
78	A	114	ILE	0	0.003	0.003	21.458	-0.714	-0.714	0.000	0.000	0.000	0.000
79	A	115	THR	0	-0.039	-0.053	21.021	0.675	0.675	0.000	0.000	0.000	0.000
80	A	116	HIS	1	0.849	0.884	24.183	12.778	12.778	0.000	0.000	0.000	0.000
81	A	117	ALA	0	0.013	0.007	27.180	-0.292	-0.292	0.000	0.000	0.000	0.000
82	A	118	HIS	0	-0.029	-0.022	27.791	-0.149	-0.149	0.000	0.000	0.000	0.000
83	A	119	ALA	0	0.038	0.015	27.669	-0.357	-0.357	0.000	0.000	0.000	0.000
84	A	120	ASP	-1	-0.844	-0.940	23.827	-13.033	-13.033	0.000	0.000	0.000	0.000
85	A	121	ARG	1	0.693	0.808	18.647	14.848	14.848	0.000	0.000	0.000	0.000
86	A	122	ILE	0	-0.007	-0.004	24.156	-0.216	-0.216	0.000	0.000	0.000	0.000
87	A	123	GLY	0	0.047	0.025	26.367	0.259	0.259	0.000	0.000	0.000	0.000
88	A	124	GLY	0	-0.019	-0.006	23.764	0.145	0.145	0.000	0.000	0.000	0.000
89	A	125	ILE	0	-0.020	-0.020	24.793	-0.153	-0.153	0.000	0.000	0.000	0.000
90	A	126	LYS	1	0.976	0.993	27.199	9.756	9.756	0.000	0.000	0.000	0.000
91	A	127	THR	0	-0.025	-0.048	22.777	0.104	0.104	0.000	0.000	0.000	0.000
92	A	128	LEU	0	-0.059	-0.028	21.822	-0.188	-0.188	0.000	0.000	0.000	0.000
93	A	129	LYS	1	0.835	0.920	25.534	9.908	9.908	0.000	0.000	0.000	0.000
94	A	130	GLU	-1	-0.858	-0.930	27.921	-10.586	-10.586	0.000	0.000	0.000	0.000
95	A	131	ARG	1	0.766	0.851	20.848	13.416	13.416	0.000	0.000	0.000	0.000
96	A	133	GLY	0	-0.003	0.013	26.415	-0.167	-0.167	0.000	0.000	0.000	0.000
97	A	134	ILE	0	-0.063	-0.022	21.501	-0.178	-0.178	0.000	0.000	0.000	0.000
98	A	135	LYS	1	0.842	0.902	25.048	12.401	12.401	0.000	0.000	0.000	0.000
99	A	136	ALA	0	0.038	0.024	24.664	-0.534	-0.534	0.000	0.000	0.000	0.000
100	A	137	HIS	1	0.760	0.839	24.134	12.546	12.546	0.000	0.000	0.000	0.000
101	A	138	SER	0	0.056	0.012	25.895	-0.424	-0.424	0.000	0.000	0.000	0.000
102	A	139	THR	0	0.037	0.035	28.257	0.365	0.365	0.000	0.000	0.000	0.000
103	A	140	ALA	0	0.077	0.031	31.083	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	141	LEU	0	0.013	0.017	34.014	0.104	0.104	0.000	0.000	0.000	0.000
105	A	142	THR	0	-0.014	-0.038	28.297	0.021	0.021	0.000	0.000	0.000	0.000
106	A	143	ALA	0	-0.013	-0.005	31.778	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	144	GLU	-1	-0.895	-0.949	33.386	-8.299	-8.299	0.000	0.000	0.000	0.000
108	A	145	LEU	0	0.028	0.015	33.502	0.091	0.091	0.000	0.000	0.000	0.000
109	A	146	ALA	0	-0.008	0.002	31.514	0.023	0.023	0.000	0.000	0.000	0.000
110	A	147	LYS	1	0.850	0.910	33.462	8.398	8.398	0.000	0.000	0.000	0.000
111	A	148	LYS	1	0.915	0.964	36.736	8.517	8.517	0.000	0.000	0.000	0.000
112	A	149	ASN	0	-0.099	-0.055	34.832	0.291	0.291	0.000	0.000	0.000	0.000
113	A	150	GLY	0	0.007	0.009	36.159	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	167	TYR	0	-0.041	-0.018	30.563	-0.228	-0.228	0.000	0.000	0.000	0.000
115	A	168	GLU	-1	-0.903	-0.963	31.672	-8.985	-8.985	0.000	0.000	0.000	0.000
116	A	169	GLU	-1	-0.824	-0.893	32.079	-8.818	-8.818	0.000	0.000	0.000	0.000
117	A	170	PRO	0	-0.019	-0.005	28.489	-0.117	-0.117	0.000	0.000	0.000	0.000
118	A	171	LEU	0	-0.038	-0.042	28.264	0.285	0.285	0.000	0.000	0.000	0.000
119	A	172	GLY	0	-0.019	0.012	31.288	0.272	0.272	0.000	0.000	0.000	0.000
120	A	173	ASP	-1	-0.769	-0.872	29.097	-10.839	-10.839	0.000	0.000	0.000	0.000
121	A	174	LEU	0	-0.092	-0.032	25.943	0.019	0.019	0.000	0.000	0.000	0.000
122	A	175	GLN	0	0.019	-0.010	30.437	0.423	0.423	0.000	0.000	0.000	0.000
123	A	176	THR	0	0.019	-0.002	30.985	-0.341	-0.341	0.000	0.000	0.000	0.000
124	A	177	VAL	0	0.002	0.003	28.683	-0.323	-0.323	0.000	0.000	0.000	0.000
125	A	178	THR	0	0.006	0.021	28.069	0.442	0.442	0.000	0.000	0.000	0.000
126	A	179	ASN	0	-0.077	-0.049	26.088	-0.883	-0.883	0.000	0.000	0.000	0.000
127	A	180	LEU	0	0.036	0.026	23.553	0.363	0.363	0.000	0.000	0.000	0.000
128	A	181	LYS	1	0.939	0.953	22.707	11.502	11.502	0.000	0.000	0.000	0.000
129	A	182	PHE	0	0.065	0.049	19.667	0.402	0.402	0.000	0.000	0.000	0.000
130	A	183	GLY	0	0.012	-0.010	19.827	-0.751	-0.751	0.000	0.000	0.000	0.000
131	A	184	ASN	0	-0.052	-0.032	18.944	0.971	0.971	0.000	0.000	0.000	0.000
132	A	185	MET	0	0.000	0.022	13.535	-0.245	-0.245	0.000	0.000	0.000	0.000
133	A	186	LYS	1	0.919	0.958	18.609	14.519	14.519	0.000	0.000	0.000	0.000
134	A	187	VAL	0	0.020	0.001	18.492	-0.889	-0.889	0.000	0.000	0.000	0.000
135	A	188	GLU	-1	-0.770	-0.822	21.034	-11.387	-11.387	0.000	0.000	0.000	0.000
136	A	189	THR	0	-0.037	-0.011	22.685	-0.513	-0.513	0.000	0.000	0.000	0.000
137	A	190	PHE	0	0.038	-0.004	25.065	0.495	0.495	0.000	0.000	0.000	0.000
138	A	191	TYR	0	0.001	-0.005	26.778	-0.264	-0.264	0.000	0.000	0.000	0.000
139	A	192	PRO	0	-0.064	-0.017	27.263	0.314	0.314	0.000	0.000	0.000	0.000
140	A	193	GLY	0	0.050	0.026	30.098	0.341	0.341	0.000	0.000	0.000	0.000
141	A	194	LYS	1	0.850	0.932	31.196	8.198	8.198	0.000	0.000	0.000	0.000
142	A	195	GLY	0	0.036	0.003	29.965	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	196	HIS	0	-0.003	0.026	27.293	0.168	0.168	0.000	0.000	0.000	0.000
144	A	197	THR	0	-0.015	-0.027	29.292	0.022	0.022	0.000	0.000	0.000	0.000
145	A	198	GLU	-1	-0.823	-0.919	31.419	-8.685	-8.685	0.000	0.000	0.000	0.000
146	A	199	ASP	-1	-0.740	-0.827	30.388	-10.673	-10.673	0.000	0.000	0.000	0.000
147	A	200	ASN	0	-0.026	-0.004	26.637	-0.278	-0.278	0.000	0.000	0.000	0.000
148	A	201	ILE	0	-0.035	-0.009	24.679	0.203	0.203	0.000	0.000	0.000	0.000
149	A	202	VAL	0	-0.019	0.006	22.231	-0.538	-0.538	0.000	0.000	0.000	0.000
150	A	203	VAL	0	-0.003	-0.017	19.576	0.359	0.359	0.000	0.000	0.000	0.000
151	A	204	TRP	0	0.031	0.024	19.155	-1.025	-1.025	0.000	0.000	0.000	0.000
152	A	205	LEU	0	0.034	0.016	14.132	0.274	0.274	0.000	0.000	0.000	0.000
153	A	209	PRO	0	-0.004	-0.009	17.927	-0.485	-0.485	0.000	0.000	0.000	0.000
154	A	210	GLN	0	-0.051	-0.034	17.335	0.502	0.502	0.000	0.000	0.000	0.000
155	A	211	TYR	0	-0.014	-0.024	13.582	-0.724	-0.724	0.000	0.000	0.000	0.000
156	A	215	ASN	0	-0.016	0.006	15.379	-0.697	-0.697	0.000	0.000	0.000	0.000
157	A	216	ILE	0	0.025	0.021	11.333	-0.383	-0.383	0.000	0.000	0.000	0.000
158	A	217	LEU	0	-0.004	-0.003	15.409	0.789	0.789	0.000	0.000	0.000	0.000
159	A	218	VAL	0	-0.013	-0.013	15.461	-0.987	-0.987	0.000	0.000	0.000	0.000
160	A	219	GLY	0	0.037	0.002	17.590	0.980	0.980	0.000	0.000	0.000	0.000
161	A	220	GLY	0	0.079	0.036	19.182	0.737	0.737	0.000	0.000	0.000	0.000
162	A	221	CYS	-1	-0.833	-0.791	20.823	-14.537	-14.537	0.000	0.000	0.000	0.000
163	A	222	LEU	0	0.001	0.020	23.033	0.363	0.363	0.000	0.000	0.000	0.000
164	A	223	VAL	0	-0.034	-0.005	20.314	0.254	0.254	0.000	0.000	0.000	0.000
165	A	224	LYS	1	0.886	0.958	21.041	12.036	12.036	0.000	0.000	0.000	0.000
166	A	225	SER	0	0.041	0.011	17.162	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	226	THR	0	0.031	-0.002	18.193	0.481	0.481	0.000	0.000	0.000	0.000
168	A	227	SER	0	-0.071	-0.030	18.490	0.747	0.747	0.000	0.000	0.000	0.000
169	A	228	ALA	0	0.030	0.020	20.504	0.550	0.550	0.000	0.000	0.000	0.000
170	A	229	LYS	1	0.894	0.930	23.214	13.252	13.252	0.000	0.000	0.000	0.000
171	A	230	ASP	-1	-0.816	-0.896	26.841	-11.224	-11.224	0.000	0.000	0.000	0.000
172	A	231	LEU	0	0.043	0.004	26.957	-0.512	-0.512	0.000	0.000	0.000	0.000
173	A	232	GLY	0	-0.028	-0.007	27.173	-0.295	-0.295	0.000	0.000	0.000	0.000
174	A	233	ASN	0	-0.053	-0.030	28.091	0.658	0.658	0.000	0.000	0.000	0.000
175	A	234	VAL	0	0.031	-0.001	30.127	-0.173	-0.173	0.000	0.000	0.000	0.000
176	A	235	ALA	0	-0.009	0.003	32.884	0.237	0.237	0.000	0.000	0.000	0.000
177	A	236	ASP	-1	-0.848	-0.902	33.104	-9.217	-9.217	0.000	0.000	0.000	0.000
178	A	237	ALA	0	-0.034	-0.013	32.078	-0.121	-0.121	0.000	0.000	0.000	0.000
179	A	238	TYR	0	0.000	-0.006	33.531	0.275	0.275	0.000	0.000	0.000	0.000
180	A	239	VAL	0	0.040	0.004	33.214	-0.169	-0.169	0.000	0.000	0.000	0.000
181	A	240	ASN	0	0.019	0.020	34.575	-0.146	-0.146	0.000	0.000	0.000	0.000
182	A	241	GLU	-1	-0.878	-0.959	35.203	-8.621	-8.621	0.000	0.000	0.000	0.000
183	A	242	TRP	0	-0.003	-0.001	26.780	-0.148	-0.148	0.000	0.000	0.000	0.000
184	A	243	SER	0	0.055	0.026	30.579	-0.432	-0.432	0.000	0.000	0.000	0.000
185	A	244	THR	0	-0.011	-0.008	31.703	-0.118	-0.118	0.000	0.000	0.000	0.000
186	A	245	SER	0	-0.030	-0.028	29.811	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	246	ILE	0	-0.009	-0.002	25.278	-0.418	-0.418	0.000	0.000	0.000	0.000
188	A	247	GLU	-1	-0.844	-0.933	27.849	-10.596	-10.596	0.000	0.000	0.000	0.000
189	A	248	ASN	0	-0.075	-0.039	30.470	0.137	0.137	0.000	0.000	0.000	0.000
190	A	249	VAL	0	-0.029	-0.013	23.685	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	250	LEU	0	-0.006	0.001	25.045	-0.363	-0.363	0.000	0.000	0.000	0.000
192	A	251	LYS	1	0.830	0.904	27.022	9.706	9.706	0.000	0.000	0.000	0.000
193	A	252	ARG	1	0.803	0.903	26.884	11.463	11.463	0.000	0.000	0.000	0.000
194	A	253	TYR	0	-0.063	-0.066	22.502	-0.129	-0.129	0.000	0.000	0.000	0.000
195	A	254	ARG	1	0.957	0.983	23.990	10.292	10.292	0.000	0.000	0.000	0.000
196	A	255	ASN	0	-0.024	-0.011	21.489	-0.260	-0.260	0.000	0.000	0.000	0.000
197	A	256	ILE	0	-0.024	-0.011	17.433	-0.233	-0.233	0.000	0.000	0.000	0.000
198	A	257	ASN	0	-0.036	-0.016	14.388	0.624	0.624	0.000	0.000	0.000	0.000
199	A	258	ALA	0	0.004	-0.001	12.300	-1.168	-1.168	0.000	0.000	0.000	0.000
200	A	259	VAL	0	-0.025	-0.012	14.297	0.850	0.850	0.000	0.000	0.000	0.000
201	A	260	VAL	0	0.022	0.003	11.943	-1.059	-1.059	0.000	0.000	0.000	0.000
202	A	261	PRO	0	0.026	0.031	14.566	1.118	1.118	0.000	0.000	0.000	0.000
203	A	262	GLY	0	0.010	0.009	16.441	-0.992	-0.992	0.000	0.000	0.000	0.000
204	A	263	HIS	1	0.854	0.840	17.626	15.160	15.160	0.000	0.000	0.000	0.000
205	A	264	GLY	0	0.032	0.042	15.803	0.681	0.681	0.000	0.000	0.000	0.000
206	A	265	GLU	-1	-0.906	-0.955	10.897	-27.989	-27.989	0.000	0.000	0.000	0.000
207	A	277	VAL	0	-0.033	-0.024	9.877	1.337	1.337	0.000	0.000	0.000	0.000
208	A	278	GLY	0	0.043	0.027	12.546	-0.132	-0.132	0.000	0.000	0.000	0.000
209	A	279	ASP	-1	-0.801	-0.897	14.556	-17.465	-17.465	0.000	0.000	0.000	0.000
210	A	280	LYS	1	0.971	0.968	17.185	13.062	13.062	0.000	0.000	0.000	0.000
211	A	281	GLY	0	0.018	0.013	20.316	0.765	0.765	0.000	0.000	0.000	0.000
212	A	282	LEU	0	-0.020	-0.010	16.306	0.452	0.452	0.000	0.000	0.000	0.000
213	A	283	LEU	0	-0.028	0.001	20.763	0.442	0.442	0.000	0.000	0.000	0.000
214	A	284	LEU	0	-0.011	-0.013	23.679	0.475	0.475	0.000	0.000	0.000	0.000
215	A	285	HIS	0	-0.006	0.010	22.463	0.562	0.562	0.000	0.000	0.000	0.000
216	A	286	THR	0	-0.013	-0.028	23.493	0.203	0.203	0.000	0.000	0.000	0.000
217	A	287	LEU	0	-0.026	-0.019	26.012	0.323	0.323	0.000	0.000	0.000	0.000
218	A	288	ASP	-1	-0.967	-0.970	28.430	-9.950	-9.950	0.000	0.000	0.000	0.000
219	A	289	LEU	0	-0.040	-0.025	25.680	0.230	0.230	0.000	0.000	0.000	0.000
220	A	290	LEU	0	-0.090	-0.044	29.741	0.125	0.125	0.000	0.000	0.000	0.000
221	A	291	LYS	0	-0.013	0.029	32.441	0.847	0.847	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:THR)