FMO DATABASE

FMODB ID: 1VKZZ

Calculation Name: 1M2X-A-Xray549

Preferred Name: Carbapenem-hydrolyzing beta-lactamase BlaB-1

Target Type: SINGLE PROTEIN

Ligand Name: 1-(3-mercapto-2-methyl-propionyl)-pyrrolidine-2-carboxylic acid | glycerol | zinc ion

Ligand 3-letter code: MCO | GOL | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M2X

Chain ID: A

ChEMBL ID: CHEMBL1667692

UniProt ID: O08498

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2797697.814834
FMO2-HF: Nuclear repulsion	2711078.627132
FMO2-HF: Total energy	-86619.187703
FMO2-MP2: Total energy	-86875.599548

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:41:ASP)

Summations of interaction energy for fragment #1(A:41:ASP)

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.
-28.317	-22.395	1.278	-2.66	-4.537	0.023

Interaction energy analysis for fragmet #1(A:41:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.051

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	43	LYS	1	0.917	0.981	3.835	-8.423	-6.094	-0.009	-0.815	-1.505	0.001
4	A	44	ILE	0	-0.019	-0.018	5.018	-4.291	-4.295	-0.001	-0.006	0.011	0.000
17	A	58	TYR	0	0.010	-0.012	2.685	-1.891	1.105	1.290	-1.666	-2.619	0.022
24	A	66	LYS	1	0.897	0.955	4.035	-14.838	-14.681	-0.001	-0.065	-0.090	0.000
49	A	91	LYS	1	0.777	0.870	3.620	12.635	12.919	0.000	-0.053	-0.230	0.000
52	A	94	SER	0	0.058	0.024	4.007	-2.471	-2.311	-0.001	-0.055	-0.104	0.000
5	A	45	GLU	-1	-0.797	-0.867	8.584	7.044	7.044	0.000	0.000	0.000	0.000
6	A	47	LYS	1	0.875	0.933	11.672	-2.006	-2.006	0.000	0.000	0.000	0.000
7	A	48	LEU	0	0.000	0.027	15.369	0.144	0.144	0.000	0.000	0.000	0.000
8	A	49	LYS	1	0.886	0.933	17.825	-1.436	-1.436	0.000	0.000	0.000	0.000
9	A	50	ASP	-1	-0.817	-0.902	20.805	0.737	0.737	0.000	0.000	0.000	0.000
10	A	51	ASN	0	-0.025	-0.012	19.928	0.151	0.151	0.000	0.000	0.000	0.000
11	A	52	LEU	0	0.025	0.020	18.614	-0.148	-0.148	0.000	0.000	0.000	0.000
12	A	53	TYR	0	-0.016	-0.013	13.388	0.309	0.309	0.000	0.000	0.000	0.000
13	A	54	VAL	0	0.064	0.035	11.373	-0.469	-0.469	0.000	0.000	0.000	0.000
14	A	55	TYR	0	-0.089	-0.059	8.988	0.619	0.619	0.000	0.000	0.000	0.000
15	A	56	THR	0	-0.005	-0.010	6.399	-0.707	-0.707	0.000	0.000	0.000	0.000
16	A	57	THR	0	-0.030	-0.014	5.132	1.327	1.327	0.000	0.000	0.000	0.000
18	A	59	ASN	0	0.002	0.004	5.752	-4.221	-4.221	0.000	0.000	0.000	0.000
19	A	60	THR	0	-0.017	-0.009	8.335	1.613	1.613	0.000	0.000	0.000	0.000
20	A	61	PHE	0	0.031	0.027	10.712	-0.459	-0.459	0.000	0.000	0.000	0.000
21	A	62	ASN	0	0.013	-0.002	14.441	0.196	0.196	0.000	0.000	0.000	0.000
22	A	63	GLY	0	0.027	0.020	14.700	0.129	0.129	0.000	0.000	0.000	0.000
23	A	64	THR	0	-0.006	0.007	14.074	0.439	0.439	0.000	0.000	0.000	0.000
25	A	67	TYR	0	0.050	0.037	10.152	0.845	0.845	0.000	0.000	0.000	0.000
26	A	68	ALA	0	-0.023	-0.022	8.281	0.336	0.336	0.000	0.000	0.000	0.000
27	A	69	ALA	0	-0.024	-0.005	8.862	-0.981	-0.981	0.000	0.000	0.000	0.000
28	A	70	ASN	0	-0.052	-0.030	9.597	1.278	1.278	0.000	0.000	0.000	0.000
29	A	71	ALA	0	0.057	0.045	11.832	-0.579	-0.579	0.000	0.000	0.000	0.000
30	A	72	VAL	0	0.022	0.005	13.557	0.508	0.508	0.000	0.000	0.000	0.000
31	A	73	TYR	0	-0.028	-0.037	11.700	-0.350	-0.350	0.000	0.000	0.000	0.000
32	A	74	LEU	0	0.013	0.010	16.527	0.299	0.299	0.000	0.000	0.000	0.000
33	A	75	VAL	0	-0.022	-0.011	17.885	-0.218	-0.218	0.000	0.000	0.000	0.000
34	A	76	THR	0	-0.027	-0.030	20.411	0.083	0.083	0.000	0.000	0.000	0.000
35	A	77	ASP	-1	-0.834	-0.926	23.997	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	78	LYS	1	0.939	0.968	25.835	0.168	0.168	0.000	0.000	0.000	0.000
37	A	79	GLY	0	0.024	0.026	21.924	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	80	VAL	0	-0.029	-0.006	16.151	0.158	0.158	0.000	0.000	0.000	0.000
39	A	81	VAL	0	0.016	0.015	19.452	-0.174	-0.174	0.000	0.000	0.000	0.000
40	A	82	VAL	0	-0.004	-0.010	14.119	0.190	0.190	0.000	0.000	0.000	0.000
41	A	83	ILE	0	0.002	0.006	16.991	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	84	ASP	-1	-0.751	-0.833	15.172	-0.312	-0.312	0.000	0.000	0.000	0.000
43	A	85	CYS	0	-0.042	-0.003	12.556	-0.147	-0.147	0.000	0.000	0.000	0.000
44	A	86	PRO	0	-0.020	0.003	7.163	0.193	0.193	0.000	0.000	0.000	0.000
45	A	87	TRP	0	0.057	0.020	8.203	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	88	GLY	0	0.033	-0.005	7.868	-0.516	-0.516	0.000	0.000	0.000	0.000
47	A	89	GLU	-1	-0.891	-0.940	8.414	-5.291	-5.291	0.000	0.000	0.000	0.000
48	A	90	ASP	-1	-0.846	-0.909	6.030	-14.306	-14.306	0.000	0.000	0.000	0.000
50	A	92	PHE	0	0.004	0.013	5.812	0.560	0.560	0.000	0.000	0.000	0.000
51	A	93	LYS	1	0.890	0.948	8.851	4.733	4.733	0.000	0.000	0.000	0.000
53	A	95	PHE	0	0.016	0.010	6.182	1.818	1.818	0.000	0.000	0.000	0.000
54	A	96	THR	0	-0.017	-0.010	7.598	1.726	1.726	0.000	0.000	0.000	0.000
55	A	97	ASP	-1	-0.828	-0.903	8.772	-4.025	-4.025	0.000	0.000	0.000	0.000
56	A	98	GLU	-1	-0.826	-0.891	7.167	0.594	0.594	0.000	0.000	0.000	0.000
57	A	99	ILE	0	-0.028	-0.015	9.541	1.076	1.076	0.000	0.000	0.000	0.000
58	A	100	TYR	0	-0.033	-0.015	12.779	0.510	0.510	0.000	0.000	0.000	0.000
59	A	102	LYS	1	0.858	0.896	8.054	1.099	1.099	0.000	0.000	0.000	0.000
60	A	103	LYS	1	0.916	0.982	10.042	-2.109	-2.109	0.000	0.000	0.000	0.000
61	A	104	HIS	0	-0.016	0.007	14.185	0.312	0.312	0.000	0.000	0.000	0.000
62	A	105	GLY	0	0.022	0.026	16.952	0.020	0.020	0.000	0.000	0.000	0.000
63	A	106	LYS	1	0.856	0.925	17.738	0.090	0.090	0.000	0.000	0.000	0.000
64	A	107	LYS	1	1.024	1.010	17.244	0.762	0.762	0.000	0.000	0.000	0.000
65	A	109	VAL	0	0.028	0.017	14.754	0.190	0.190	0.000	0.000	0.000	0.000
66	A	110	ILE	0	-0.011	-0.006	18.040	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	111	MET	0	-0.058	-0.012	20.406	0.076	0.076	0.000	0.000	0.000	0.000
68	A	112	ASN	0	-0.051	-0.031	16.535	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	113	ILE	0	-0.014	-0.011	19.322	0.049	0.049	0.000	0.000	0.000	0.000
70	A	114	ALA	0	0.034	0.038	19.205	0.038	0.038	0.000	0.000	0.000	0.000
71	A	115	THR	0	-0.065	-0.073	19.184	0.102	0.102	0.000	0.000	0.000	0.000
72	A	116	HIS	0	-0.007	-0.017	19.102	0.162	0.162	0.000	0.000	0.000	0.000
73	A	117	SER	0	0.038	0.018	20.532	-0.152	-0.152	0.000	0.000	0.000	0.000
74	A	118	HIS	0	0.022	-0.004	17.879	-0.114	-0.114	0.000	0.000	0.000	0.000
75	A	119	ASP	-1	-0.788	-0.889	14.374	-1.850	-1.850	0.000	0.000	0.000	0.000
76	A	120	ASP	-1	-0.819	-0.908	12.550	-1.045	-1.045	0.000	0.000	0.000	0.000
77	A	121	ARG	1	0.683	0.802	13.562	0.286	0.286	0.000	0.000	0.000	0.000
78	A	122	ALA	0	0.068	0.008	16.382	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	123	GLY	0	0.049	0.029	14.754	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	124	GLY	0	-0.006	-0.017	14.450	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	125	LEU	0	-0.057	-0.023	15.039	0.061	0.061	0.000	0.000	0.000	0.000
82	A	126	GLU	-1	-0.870	-0.935	18.126	-2.038	-2.038	0.000	0.000	0.000	0.000
83	A	127	TYR	0	0.003	-0.021	12.290	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	128	PHE	0	0.003	-0.027	12.535	0.003	0.003	0.000	0.000	0.000	0.000
85	A	129	GLY	0	0.044	0.024	17.347	0.154	0.154	0.000	0.000	0.000	0.000
86	A	130	LYS	1	0.900	0.964	16.010	2.822	2.822	0.000	0.000	0.000	0.000
87	A	131	ILE	0	-0.093	-0.041	15.235	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	133	GLY	0	0.000	0.008	19.365	0.107	0.107	0.000	0.000	0.000	0.000
89	A	134	ALA	0	-0.069	-0.019	19.253	0.160	0.160	0.000	0.000	0.000	0.000
90	A	135	LYS	1	0.936	0.965	21.296	0.553	0.553	0.000	0.000	0.000	0.000
91	A	136	THR	0	0.015	0.009	20.375	0.087	0.087	0.000	0.000	0.000	0.000
92	A	137	TYR	0	-0.026	-0.026	22.640	0.093	0.093	0.000	0.000	0.000	0.000
93	A	138	SER	0	0.054	0.020	23.051	-0.079	-0.079	0.000	0.000	0.000	0.000
94	A	139	THR	0	0.018	0.026	25.177	0.033	0.033	0.000	0.000	0.000	0.000
95	A	140	LYS	1	0.930	0.944	27.995	0.319	0.319	0.000	0.000	0.000	0.000
96	A	141	MET	0	-0.004	0.029	29.510	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	142	THR	0	0.008	-0.033	23.314	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	143	ASP	-1	-0.834	-0.887	26.070	-0.773	-0.773	0.000	0.000	0.000	0.000
99	A	144	SER	0	-0.026	0.001	27.503	-0.052	-0.052	0.000	0.000	0.000	0.000
100	A	145	ILE	0	0.030	0.013	25.217	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	146	LEU	0	-0.036	-0.015	21.470	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	147	ALA	0	-0.026	-0.016	25.152	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	148	LYS	1	0.898	0.969	28.311	0.565	0.565	0.000	0.000	0.000	0.000
104	A	149	GLU	-1	-0.915	-0.972	24.517	-0.754	-0.754	0.000	0.000	0.000	0.000
105	A	150	ASN	0	-0.089	-0.035	24.858	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	167	LYS	1	0.894	0.949	19.001	1.237	1.237	0.000	0.000	0.000	0.000
107	A	168	PRO	0	0.005	-0.003	19.712	0.119	0.119	0.000	0.000	0.000	0.000
108	A	169	ARG	1	0.844	0.887	22.234	0.808	0.808	0.000	0.000	0.000	0.000
109	A	170	ALA	0	-0.023	-0.004	23.642	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	171	GLN	0	0.027	0.016	24.351	0.098	0.098	0.000	0.000	0.000	0.000
111	A	172	TYR	0	-0.037	-0.019	26.725	0.079	0.079	0.000	0.000	0.000	0.000
112	A	173	THR	0	0.065	0.033	27.527	0.014	0.014	0.000	0.000	0.000	0.000
113	A	174	PHE	0	-0.051	-0.031	26.622	0.028	0.028	0.000	0.000	0.000	0.000
114	A	175	ASP	-1	-0.835	-0.923	31.246	-0.199	-0.199	0.000	0.000	0.000	0.000
115	A	176	ASN	0	0.000	0.000	30.551	0.028	0.028	0.000	0.000	0.000	0.000
116	A	177	ASN	0	0.007	-0.006	30.164	0.055	0.055	0.000	0.000	0.000	0.000
117	A	178	LYS	1	0.883	0.948	29.505	0.197	0.197	0.000	0.000	0.000	0.000
118	A	179	SER	0	0.034	0.028	29.895	0.024	0.024	0.000	0.000	0.000	0.000
119	A	180	PHE	0	-0.028	-0.022	26.691	-0.068	-0.068	0.000	0.000	0.000	0.000
120	A	181	LYS	1	0.872	0.928	29.554	0.019	0.019	0.000	0.000	0.000	0.000
121	A	182	VAL	0	-0.012	-0.007	24.633	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	183	GLY	0	0.014	0.010	27.539	0.050	0.050	0.000	0.000	0.000	0.000
123	A	184	LYS	1	0.857	0.897	28.645	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	185	SER	0	-0.008	0.009	26.265	0.073	0.073	0.000	0.000	0.000	0.000
125	A	186	GLU	-1	-0.834	-0.905	28.236	0.051	0.051	0.000	0.000	0.000	0.000
126	A	187	PHE	0	0.007	-0.002	24.522	0.057	0.057	0.000	0.000	0.000	0.000
127	A	188	GLN	0	-0.028	-0.017	27.904	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	189	VAL	0	-0.002	0.009	25.225	0.047	0.047	0.000	0.000	0.000	0.000
129	A	190	TYR	0	0.038	0.006	27.698	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	191	TYR	0	0.015	-0.008	28.328	0.028	0.028	0.000	0.000	0.000	0.000
131	A	192	PRO	0	-0.037	-0.005	27.678	0.009	0.009	0.000	0.000	0.000	0.000
132	A	193	GLY	0	0.049	0.034	30.962	0.016	0.016	0.000	0.000	0.000	0.000
133	A	194	LYS	1	0.904	0.964	29.905	0.059	0.059	0.000	0.000	0.000	0.000
134	A	195	GLY	0	0.061	0.014	27.650	0.056	0.056	0.000	0.000	0.000	0.000
135	A	196	HIS	0	0.010	0.031	20.282	0.023	0.023	0.000	0.000	0.000	0.000
136	A	197	THR	0	-0.033	-0.027	23.444	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	198	ALA	0	0.035	0.009	26.305	0.057	0.057	0.000	0.000	0.000	0.000
138	A	199	ASP	-1	-0.707	-0.846	24.962	-0.404	-0.404	0.000	0.000	0.000	0.000
139	A	200	ASN	0	-0.033	-0.006	24.302	0.008	0.008	0.000	0.000	0.000	0.000
140	A	201	VAL	0	-0.038	-0.009	24.189	0.051	0.051	0.000	0.000	0.000	0.000
141	A	202	VAL	0	-0.004	0.012	23.622	0.029	0.029	0.000	0.000	0.000	0.000
142	A	203	VAL	0	-0.025	-0.026	22.380	-0.084	-0.084	0.000	0.000	0.000	0.000
143	A	204	TRP	0	0.036	0.027	23.639	0.121	0.121	0.000	0.000	0.000	0.000
144	A	205	PHE	0	0.018	-0.008	21.737	-0.092	-0.092	0.000	0.000	0.000	0.000
145	A	209	PRO	0	-0.007	0.001	25.765	0.081	0.081	0.000	0.000	0.000	0.000
146	A	210	LYS	1	0.852	0.923	26.589	-0.530	-0.530	0.000	0.000	0.000	0.000
147	A	211	GLU	-1	-0.885	-0.961	22.929	0.605	0.605	0.000	0.000	0.000	0.000
148	A	215	LYS	1	0.924	0.985	24.773	-0.644	-0.644	0.000	0.000	0.000	0.000
149	A	216	VAL	0	0.024	0.016	19.949	0.099	0.099	0.000	0.000	0.000	0.000
150	A	217	LEU	0	0.009	0.015	22.969	-0.138	-0.138	0.000	0.000	0.000	0.000
151	A	218	VAL	0	-0.007	-0.018	18.166	0.154	0.154	0.000	0.000	0.000	0.000
152	A	219	GLY	0	0.056	0.012	20.084	-0.158	-0.158	0.000	0.000	0.000	0.000
153	A	220	GLY	0	0.056	0.028	18.640	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	221	CYS	0	-0.060	-0.032	17.789	0.216	0.216	0.000	0.000	0.000	0.000
155	A	222	ILE	0	-0.001	0.028	19.827	0.024	0.024	0.000	0.000	0.000	0.000
156	A	223	ILE	0	-0.032	-0.002	20.755	0.032	0.032	0.000	0.000	0.000	0.000
157	A	224	LYS	1	0.823	0.908	19.027	-0.725	-0.725	0.000	0.000	0.000	0.000
158	A	225	SER	0	0.000	-0.006	16.007	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	226	ALA	0	0.007	-0.016	18.108	-0.185	-0.185	0.000	0.000	0.000	0.000
160	A	227	ASP	-1	-0.844	-0.905	15.680	2.457	2.457	0.000	0.000	0.000	0.000
161	A	228	SER	0	-0.036	-0.023	17.957	-0.127	-0.127	0.000	0.000	0.000	0.000
162	A	229	LYS	1	0.969	0.989	19.302	-0.975	-0.975	0.000	0.000	0.000	0.000
163	A	230	ASP	-1	-0.839	-0.915	21.209	0.576	0.576	0.000	0.000	0.000	0.000
164	A	231	LEU	0	0.067	0.016	21.708	0.095	0.095	0.000	0.000	0.000	0.000
165	A	232	GLY	0	-0.034	-0.001	19.901	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	233	TYR	0	-0.089	-0.069	19.892	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	234	ILE	0	0.049	0.004	21.507	0.029	0.029	0.000	0.000	0.000	0.000
168	A	235	GLY	0	-0.005	0.013	24.659	0.001	0.001	0.000	0.000	0.000	0.000
169	A	236	GLU	-1	-0.822	-0.873	24.192	-0.568	-0.568	0.000	0.000	0.000	0.000
170	A	237	ALA	0	-0.027	-0.005	26.053	0.013	0.013	0.000	0.000	0.000	0.000
171	A	238	TYR	0	-0.018	-0.019	27.885	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	239	VAL	0	0.014	0.001	28.978	0.033	0.033	0.000	0.000	0.000	0.000
173	A	240	ASN	0	0.030	0.016	31.166	0.058	0.058	0.000	0.000	0.000	0.000
174	A	241	ASP	-1	-0.902	-0.942	32.875	0.049	0.049	0.000	0.000	0.000	0.000
175	A	242	TRP	0	-0.034	-0.023	23.646	0.003	0.003	0.000	0.000	0.000	0.000
176	A	243	THR	0	0.045	0.015	30.236	0.046	0.046	0.000	0.000	0.000	0.000
177	A	244	GLN	0	-0.016	-0.001	32.191	0.026	0.026	0.000	0.000	0.000	0.000
178	A	245	SER	0	-0.007	-0.024	30.026	0.009	0.009	0.000	0.000	0.000	0.000
179	A	246	VAL	0	0.005	-0.004	26.747	0.022	0.022	0.000	0.000	0.000	0.000
180	A	247	HIS	0	0.035	0.012	29.385	0.060	0.060	0.000	0.000	0.000	0.000
181	A	248	ASN	0	-0.045	-0.018	32.320	0.024	0.024	0.000	0.000	0.000	0.000
182	A	249	ILE	0	-0.036	-0.023	25.787	0.001	0.001	0.000	0.000	0.000	0.000
183	A	250	GLN	0	-0.015	-0.005	29.607	0.064	0.064	0.000	0.000	0.000	0.000
184	A	251	GLN	0	-0.014	-0.005	30.507	0.009	0.009	0.000	0.000	0.000	0.000
185	A	252	LYS	1	0.904	0.976	31.858	-0.208	-0.208	0.000	0.000	0.000	0.000
186	A	253	PHE	0	-0.042	-0.042	28.315	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	254	SER	0	0.025	0.025	29.218	0.085	0.085	0.000	0.000	0.000	0.000
188	A	255	GLY	0	-0.001	0.004	30.819	0.038	0.038	0.000	0.000	0.000	0.000
189	A	256	ALA	0	-0.054	-0.030	25.384	0.020	0.020	0.000	0.000	0.000	0.000
190	A	257	GLN	0	-0.053	-0.027	24.154	0.014	0.014	0.000	0.000	0.000	0.000
191	A	258	TYR	0	0.000	-0.018	20.009	0.108	0.108	0.000	0.000	0.000	0.000
192	A	259	VAL	0	0.033	0.019	21.234	-0.154	-0.154	0.000	0.000	0.000	0.000
193	A	260	VAL	0	-0.042	-0.023	15.285	0.194	0.194	0.000	0.000	0.000	0.000
194	A	261	ALA	0	0.045	0.027	16.932	-0.237	-0.237	0.000	0.000	0.000	0.000
195	A	262	GLY	0	0.036	0.024	15.322	0.321	0.321	0.000	0.000	0.000	0.000
196	A	263	HIS	1	0.807	0.878	12.834	-0.753	-0.753	0.000	0.000	0.000	0.000
197	A	264	ASP	-1	-0.801	-0.897	11.586	2.505	2.505	0.000	0.000	0.000	0.000
198	A	265	ASP	-1	-0.843	-0.916	12.299	3.742	3.742	0.000	0.000	0.000	0.000
199	A	277	TRP	0	-0.021	-0.021	11.883	-0.756	-0.756	0.000	0.000	0.000	0.000
200	A	278	LYS	1	0.836	0.907	12.700	-4.987	-4.987	0.000	0.000	0.000	0.000
201	A	279	ASP	-1	-0.775	-0.853	17.056	1.379	1.379	0.000	0.000	0.000	0.000
202	A	280	GLN	0	-0.005	-0.016	19.614	-0.217	-0.217	0.000	0.000	0.000	0.000
203	A	281	ARG	1	0.876	0.918	22.556	-1.557	-1.557	0.000	0.000	0.000	0.000
204	A	282	SER	0	0.018	0.021	19.990	-0.140	-0.140	0.000	0.000	0.000	0.000
205	A	283	ILE	0	0.010	0.016	21.934	-0.099	-0.099	0.000	0.000	0.000	0.000
206	A	284	GLN	0	0.004	0.005	25.184	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	285	HIS	1	0.887	0.938	21.847	-1.133	-1.133	0.000	0.000	0.000	0.000
208	A	286	THR	0	-0.010	-0.017	23.459	-0.044	-0.044	0.000	0.000	0.000	0.000
209	A	287	LEU	0	-0.001	-0.004	25.242	-0.078	-0.078	0.000	0.000	0.000	0.000
210	A	288	ASP	-1	-0.875	-0.939	27.559	0.729	0.729	0.000	0.000	0.000	0.000
211	A	289	LEU	0	-0.033	-0.018	22.929	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	290	ILE	0	-0.013	-0.002	27.500	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	291	ASN	0	0.000	0.004	29.811	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	292	GLU	-1	-0.909	-0.969	28.520	0.621	0.621	0.000	0.000	0.000	0.000
215	A	293	TYR	0	-0.037	-0.020	28.729	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	294	GLN	0	-0.011	-0.032	31.469	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	295	GLN	0	-0.032	-0.015	34.800	0.000	0.000	0.000	0.000	0.000	0.000
218	A	296	LYS	1	0.802	0.911	29.865	-0.474	-0.474	0.000	0.000	0.000	0.000
219	A	297	GLN	-1	-0.970	-0.953	35.466	0.130	0.130	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ASP)