FMO DATABASE

FMODB ID: MZJKZ

Calculation Name: 5EPH-D-Xray547

Preferred Name: Beta-lactamase bla(BEL1)

Target Type: SINGLE PROTEIN

Ligand Name: imipenem | (4r)-2-methylpentane-2,4-diol | chloride ion

Ligand 3-letter code: ID1 | MRD | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5EPH

Chain ID: D

ChEMBL ID: CHEMBL3885670

UniProt ID: Q3SAW3

Base Structure: X-ray

Registration Date: 2025-10-06

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3447191.955502
FMO2-HF: Nuclear repulsion	3347454.285356
FMO2-HF: Total energy	-99737.670146
FMO2-MP2: Total energy	-100030.843165

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(D:21:ASP)

Summations of interaction energy for fragment #1(D:21: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.
-31.845	-33.785	21.854	-9.076	-10.838	0.072

Interaction energy analysis for fragmet #1(D:21:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : 0.001

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	D	23	GLU	-1	-0.908	-0.947	2.680	9.860	13.382	1.663	-2.066	-3.119	0.014
4	D	24	HIS	0	-0.010	-0.028	1.875	-31.906	-38.527	20.159	-6.676	-6.861	0.057
5	D	25	ALA	0	0.022	0.022	3.785	-4.015	-3.446	0.022	-0.190	-0.402	0.002
6	D	26	ILE	0	-0.027	-0.020	5.361	0.330	0.438	-0.001	-0.007	-0.100	0.000
30	D	50	GLN	0	0.046	0.004	4.592	0.901	0.930	-0.001	-0.001	-0.026	0.000
259	D	280	TYR	0	-0.032	-0.012	3.415	-1.381	-0.928	0.012	-0.136	-0.330	-0.001
7	D	27	SER	0	0.010	0.013	6.601	-0.990	-0.990	0.000	0.000	0.000	0.000
8	D	28	ASP	-1	-0.874	-0.944	6.799	-3.663	-3.663	0.000	0.000	0.000	0.000
9	D	29	LEU	0	-0.075	-0.033	9.430	-0.013	-0.013	0.000	0.000	0.000	0.000
10	D	30	GLU	-1	-0.707	-0.796	11.141	2.112	2.112	0.000	0.000	0.000	0.000
11	D	31	ALA	0	0.018	0.015	12.123	-0.094	-0.094	0.000	0.000	0.000	0.000
12	D	32	HIS	0	-0.016	-0.013	10.695	0.222	0.222	0.000	0.000	0.000	0.000
13	D	33	ASN	0	-0.081	-0.054	14.376	-0.065	-0.065	0.000	0.000	0.000	0.000
14	D	34	GLN	0	-0.057	-0.020	17.020	0.102	0.102	0.000	0.000	0.000	0.000
15	D	35	ALA	0	-0.023	-0.007	16.085	0.003	0.003	0.000	0.000	0.000	0.000
16	D	36	LYS	1	0.845	0.938	15.552	-1.042	-1.042	0.000	0.000	0.000	0.000
17	D	37	ILE	0	-0.008	-0.030	12.296	-0.264	-0.264	0.000	0.000	0.000	0.000
18	D	38	GLY	0	0.007	0.002	12.988	0.425	0.425	0.000	0.000	0.000	0.000
19	D	39	VAL	0	-0.045	-0.028	10.854	-0.334	-0.334	0.000	0.000	0.000	0.000
20	D	40	ALA	0	-0.019	-0.009	12.705	0.422	0.422	0.000	0.000	0.000	0.000
21	D	41	LEU	0	-0.005	0.016	11.711	-0.218	-0.218	0.000	0.000	0.000	0.000
22	D	42	VAL	0	0.012	0.000	13.700	0.182	0.182	0.000	0.000	0.000	0.000
23	D	43	SER	0	0.031	0.009	16.474	-0.152	-0.152	0.000	0.000	0.000	0.000
24	D	44	GLU	-1	-0.807	-0.920	18.529	-0.006	-0.006	0.000	0.000	0.000	0.000
25	D	45	ASN	0	-0.033	-0.014	21.318	0.019	0.019	0.000	0.000	0.000	0.000
26	D	46	GLY	0	0.025	0.027	20.592	0.053	0.053	0.000	0.000	0.000	0.000
27	D	47	ASN	0	-0.008	-0.004	17.240	0.161	0.161	0.000	0.000	0.000	0.000
28	D	48	LEU	0	0.001	-0.012	11.621	-0.156	-0.156	0.000	0.000	0.000	0.000
29	D	49	ILE	0	-0.051	-0.016	11.048	0.068	0.068	0.000	0.000	0.000	0.000
31	D	51	GLY	0	-0.013	-0.002	8.412	-0.382	-0.382	0.000	0.000	0.000	0.000
32	D	52	TYR	0	-0.014	-0.011	6.913	1.040	1.040	0.000	0.000	0.000	0.000
33	D	53	ARG	1	0.827	0.862	9.785	-3.075	-3.075	0.000	0.000	0.000	0.000
34	D	54	ALA	0	0.022	0.019	12.648	-0.370	-0.370	0.000	0.000	0.000	0.000
35	D	55	ASN	0	-0.014	-0.023	14.558	-0.398	-0.398	0.000	0.000	0.000	0.000
36	D	56	GLU	-1	-0.778	-0.868	14.847	1.856	1.856	0.000	0.000	0.000	0.000
37	D	57	ARG	1	0.807	0.895	18.121	-0.791	-0.791	0.000	0.000	0.000	0.000
38	D	58	PHE	0	0.018	0.007	15.724	0.032	0.032	0.000	0.000	0.000	0.000
39	D	59	ALA	0	0.042	0.021	21.726	-0.034	-0.034	0.000	0.000	0.000	0.000
40	D	60	MET	0	-0.038	-0.024	24.855	-0.034	-0.034	0.000	0.000	0.000	0.000
41	D	61	CYS	0	-0.004	-0.008	26.222	-0.026	-0.026	0.000	0.000	0.000	0.000
42	D	62	SER	0	-0.033	-0.027	28.351	-0.045	-0.045	0.000	0.000	0.000	0.000
43	D	63	THR	0	0.064	0.043	24.189	-0.004	-0.004	0.000	0.000	0.000	0.000
44	D	64	PHE	0	0.016	0.010	27.546	-0.006	-0.006	0.000	0.000	0.000	0.000
45	D	65	LYS	1	0.790	0.887	30.138	-0.046	-0.046	0.000	0.000	0.000	0.000
46	D	66	LEU	0	0.020	0.028	26.710	-0.013	-0.013	0.000	0.000	0.000	0.000
47	D	67	PRO	0	-0.003	-0.015	28.478	-0.007	-0.007	0.000	0.000	0.000	0.000
48	D	68	LEU	0	0.000	0.007	31.185	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	69	ALA	0	0.034	0.014	33.959	-0.006	-0.006	0.000	0.000	0.000	0.000
50	D	70	ALA	0	-0.023	-0.012	32.469	-0.008	-0.008	0.000	0.000	0.000	0.000
51	D	71	LEU	0	-0.016	0.014	34.570	0.000	0.000	0.000	0.000	0.000	0.000
52	D	72	VAL	0	0.045	0.023	36.778	-0.005	-0.005	0.000	0.000	0.000	0.000
53	D	73	LEU	0	-0.050	-0.026	35.923	-0.009	-0.009	0.000	0.000	0.000	0.000
54	D	74	SER	0	-0.043	-0.034	37.341	0.001	0.001	0.000	0.000	0.000	0.000
55	D	75	ARG	1	0.837	0.890	39.375	-0.098	-0.098	0.000	0.000	0.000	0.000
56	D	76	ILE	0	-0.035	-0.013	42.196	-0.006	-0.006	0.000	0.000	0.000	0.000
57	D	77	ASP	-1	-0.835	-0.871	40.177	0.031	0.031	0.000	0.000	0.000	0.000
58	D	78	ALA	0	-0.049	-0.016	43.362	-0.001	-0.001	0.000	0.000	0.000	0.000
59	D	79	GLY	0	-0.017	-0.002	44.981	0.001	0.001	0.000	0.000	0.000	0.000
60	D	80	GLU	-1	-0.963	-0.979	44.691	0.114	0.114	0.000	0.000	0.000	0.000
61	D	81	GLU	-1	-0.775	-0.849	44.662	0.054	0.054	0.000	0.000	0.000	0.000
62	D	82	ASN	0	-0.027	-0.033	47.075	-0.010	-0.010	0.000	0.000	0.000	0.000
63	D	83	PRO	0	0.013	0.005	45.027	0.001	0.001	0.000	0.000	0.000	0.000
64	D	84	GLU	-1	-0.853	-0.946	46.355	-0.026	-0.026	0.000	0.000	0.000	0.000
65	D	85	ARG	1	0.784	0.865	47.347	-0.056	-0.056	0.000	0.000	0.000	0.000
66	D	86	LYS	1	0.913	0.961	48.803	0.004	0.004	0.000	0.000	0.000	0.000
67	D	87	LEU	0	-0.023	-0.004	44.684	0.008	0.008	0.000	0.000	0.000	0.000
68	D	88	HIS	0	0.029	-0.009	48.753	-0.006	-0.006	0.000	0.000	0.000	0.000
69	D	89	TYR	0	-0.131	-0.079	47.674	0.009	0.009	0.000	0.000	0.000	0.000
70	D	90	ASP	-1	-0.793	-0.892	50.515	0.029	0.029	0.000	0.000	0.000	0.000
71	D	91	SER	0	0.019	-0.028	49.762	0.001	0.001	0.000	0.000	0.000	0.000
72	D	92	ALA	0	-0.024	0.001	49.301	-0.001	-0.001	0.000	0.000	0.000	0.000
73	D	93	PHE	0	-0.077	-0.033	44.317	0.010	0.010	0.000	0.000	0.000	0.000
74	D	94	LEU	0	-0.062	-0.018	45.101	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	95	GLU	-1	-0.863	-0.931	40.021	0.075	0.075	0.000	0.000	0.000	0.000
76	D	96	GLU	-1	-0.851	-0.927	39.622	-0.023	-0.023	0.000	0.000	0.000	0.000
77	D	97	TYR	0	-0.059	-0.041	35.000	-0.021	-0.021	0.000	0.000	0.000	0.000
78	D	98	ALA	0	0.014	0.006	38.370	0.009	0.009	0.000	0.000	0.000	0.000
79	D	99	PRO	0	0.012	0.009	38.114	-0.003	-0.003	0.000	0.000	0.000	0.000
80	D	100	ALA	0	-0.011	-0.002	41.390	-0.010	-0.010	0.000	0.000	0.000	0.000
81	D	101	ALA	0	0.065	0.022	42.918	0.000	0.000	0.000	0.000	0.000	0.000
82	D	102	LYS	1	0.839	0.909	42.441	0.028	0.028	0.000	0.000	0.000	0.000
83	D	103	ARG	1	0.877	0.944	41.406	0.094	0.094	0.000	0.000	0.000	0.000
84	D	104	TYR	0	0.009	-0.006	45.190	-0.004	-0.004	0.000	0.000	0.000	0.000
85	D	105	VAL	0	0.007	0.026	49.071	0.004	0.004	0.000	0.000	0.000	0.000
86	D	106	ALA	0	-0.007	-0.001	50.695	0.004	0.004	0.000	0.000	0.000	0.000
87	D	107	THR	0	-0.049	-0.033	51.755	0.002	0.002	0.000	0.000	0.000	0.000
88	D	108	GLY	0	0.008	0.014	53.383	0.003	0.003	0.000	0.000	0.000	0.000
89	D	109	TYR	0	-0.029	-0.027	50.213	0.008	0.008	0.000	0.000	0.000	0.000
90	D	110	MET	0	-0.004	0.016	42.798	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	111	THR	0	-0.029	-0.026	46.740	0.009	0.009	0.000	0.000	0.000	0.000
92	D	112	VAL	0	0.020	0.014	42.719	0.000	0.000	0.000	0.000	0.000	0.000
93	D	113	THR	0	0.009	0.003	42.454	0.003	0.003	0.000	0.000	0.000	0.000
94	D	114	GLU	-1	-0.773	-0.857	41.650	-0.040	-0.040	0.000	0.000	0.000	0.000
95	D	115	ALA	0	-0.012	0.007	41.662	-0.006	-0.006	0.000	0.000	0.000	0.000
96	D	116	ILE	0	0.015	-0.003	37.056	0.001	0.001	0.000	0.000	0.000	0.000
97	D	117	GLN	0	-0.042	-0.031	37.142	0.005	0.005	0.000	0.000	0.000	0.000
98	D	118	SER	0	0.003	-0.011	37.113	-0.017	-0.017	0.000	0.000	0.000	0.000
99	D	119	ALA	0	-0.037	-0.012	36.145	-0.004	-0.004	0.000	0.000	0.000	0.000
100	D	120	LEU	0	-0.026	-0.026	31.787	0.006	0.006	0.000	0.000	0.000	0.000
101	D	121	GLN	0	-0.029	-0.011	32.663	-0.006	-0.006	0.000	0.000	0.000	0.000
102	D	122	LEU	0	0.056	0.031	33.801	-0.019	-0.019	0.000	0.000	0.000	0.000
103	D	123	SER	0	0.025	0.032	31.983	0.006	0.006	0.000	0.000	0.000	0.000
104	D	124	ASP	-1	-0.756	-0.868	33.941	0.004	0.004	0.000	0.000	0.000	0.000
105	D	125	ASN	0	0.065	0.025	35.175	0.014	0.014	0.000	0.000	0.000	0.000
106	D	126	ALA	0	0.058	0.045	37.883	0.014	0.014	0.000	0.000	0.000	0.000
107	D	127	ALA	0	0.028	0.003	39.661	0.008	0.008	0.000	0.000	0.000	0.000
108	D	128	ALA	0	-0.010	-0.014	36.371	0.008	0.008	0.000	0.000	0.000	0.000
109	D	129	ASN	0	-0.005	0.000	38.312	0.024	0.024	0.000	0.000	0.000	0.000
110	D	130	LEU	0	-0.041	-0.008	40.885	0.008	0.008	0.000	0.000	0.000	0.000
111	D	131	LEU	0	0.010	0.003	37.696	0.006	0.006	0.000	0.000	0.000	0.000
112	D	132	LEU	0	-0.035	-0.021	36.335	0.014	0.014	0.000	0.000	0.000	0.000
113	D	133	LYS	1	0.915	0.957	40.289	-0.057	-0.057	0.000	0.000	0.000	0.000
114	D	134	GLU	-1	-0.852	-0.895	42.554	0.092	0.092	0.000	0.000	0.000	0.000
115	D	135	VAL	0	0.012	0.009	38.542	0.005	0.005	0.000	0.000	0.000	0.000
116	D	136	GLY	0	0.016	0.013	41.886	0.013	0.013	0.000	0.000	0.000	0.000
117	D	137	GLY	0	-0.024	-0.008	40.549	0.009	0.009	0.000	0.000	0.000	0.000
118	D	138	PRO	0	0.022	-0.002	35.897	0.006	0.006	0.000	0.000	0.000	0.000
119	D	139	PRO	0	0.022	0.006	36.206	0.016	0.016	0.000	0.000	0.000	0.000
120	D	140	LEU	0	-0.003	0.009	37.663	0.019	0.019	0.000	0.000	0.000	0.000
121	D	141	LEU	0	0.039	0.034	32.844	0.003	0.003	0.000	0.000	0.000	0.000
122	D	142	THR	0	-0.029	-0.012	32.549	0.024	0.024	0.000	0.000	0.000	0.000
123	D	143	LYS	1	0.963	0.977	33.381	-0.190	-0.190	0.000	0.000	0.000	0.000
124	D	144	TYR	0	0.040	0.030	32.833	0.014	0.014	0.000	0.000	0.000	0.000
125	D	145	PHE	0	0.060	0.025	27.490	0.006	0.006	0.000	0.000	0.000	0.000
126	D	146	ARG	1	0.802	0.887	29.659	-0.433	-0.433	0.000	0.000	0.000	0.000
127	D	147	SER	0	-0.062	-0.037	32.255	0.008	0.008	0.000	0.000	0.000	0.000
128	D	148	LEU	0	0.049	0.033	29.395	-0.001	-0.001	0.000	0.000	0.000	0.000
129	D	149	GLY	0	-0.001	-0.006	28.846	0.018	0.018	0.000	0.000	0.000	0.000
130	D	150	ASP	-1	-0.771	-0.837	25.830	0.574	0.574	0.000	0.000	0.000	0.000
131	D	151	LYS	1	0.869	0.922	26.471	-0.491	-0.491	0.000	0.000	0.000	0.000
132	D	152	VAL	0	0.008	0.018	23.202	0.001	0.001	0.000	0.000	0.000	0.000
133	D	153	SER	0	-0.018	-0.027	25.662	0.004	0.004	0.000	0.000	0.000	0.000
134	D	154	ARG	1	0.755	0.872	27.121	-0.476	-0.476	0.000	0.000	0.000	0.000
135	D	155	LEU	0	0.004	0.007	29.860	0.000	0.000	0.000	0.000	0.000	0.000
136	D	156	ASP	-1	-0.800	-0.883	32.592	0.370	0.370	0.000	0.000	0.000	0.000
137	D	157	ARG	1	0.946	0.949	35.172	-0.194	-0.194	0.000	0.000	0.000	0.000
138	D	158	ILE	0	0.007	0.007	36.228	-0.020	-0.020	0.000	0.000	0.000	0.000
139	D	159	GLU	-1	-0.840	-0.902	31.705	0.223	0.223	0.000	0.000	0.000	0.000
140	D	160	PRO	0	-0.056	0.002	28.278	-0.003	-0.003	0.000	0.000	0.000	0.000
141	D	161	THR	0	-0.043	-0.041	31.001	-0.033	-0.033	0.000	0.000	0.000	0.000
142	D	162	LEU	0	0.021	-0.015	25.918	0.032	0.032	0.000	0.000	0.000	0.000
143	D	163	ASN	0	-0.031	-0.014	26.816	0.018	0.018	0.000	0.000	0.000	0.000
144	D	164	THR	0	-0.010	-0.019	29.184	-0.019	-0.019	0.000	0.000	0.000	0.000
145	D	165	ASN	0	-0.047	-0.023	28.560	0.041	0.041	0.000	0.000	0.000	0.000
146	D	166	THR	0	0.015	0.005	30.243	-0.011	-0.011	0.000	0.000	0.000	0.000
147	D	167	PRO	0	0.032	-0.003	30.641	0.013	0.013	0.000	0.000	0.000	0.000
148	D	168	GLY	0	-0.010	-0.013	31.686	-0.014	-0.014	0.000	0.000	0.000	0.000
149	D	169	ASP	-1	-0.757	-0.832	27.841	0.499	0.499	0.000	0.000	0.000	0.000
150	D	170	GLU	-1	-0.901	-0.960	26.847	0.732	0.732	0.000	0.000	0.000	0.000
151	D	171	ARG	1	0.772	0.911	28.376	-0.346	-0.346	0.000	0.000	0.000	0.000
152	D	172	ASP	-1	-0.781	-0.891	29.416	0.297	0.297	0.000	0.000	0.000	0.000
153	D	173	THR	0	-0.023	-0.014	24.677	0.026	0.026	0.000	0.000	0.000	0.000
154	D	174	THR	0	0.020	-0.027	22.432	-0.010	-0.010	0.000	0.000	0.000	0.000
155	D	175	THR	0	0.019	0.031	18.850	-0.004	-0.004	0.000	0.000	0.000	0.000
156	D	176	PRO	0	0.018	0.022	15.685	-0.103	-0.103	0.000	0.000	0.000	0.000
157	D	177	MET	0	0.039	0.036	15.457	-0.190	-0.190	0.000	0.000	0.000	0.000
158	D	178	SER	0	-0.042	-0.019	18.017	-0.113	-0.113	0.000	0.000	0.000	0.000
159	D	179	MET	0	0.011	0.012	21.566	-0.101	-0.101	0.000	0.000	0.000	0.000
160	D	180	ALA	0	0.014	0.009	18.488	-0.083	-0.083	0.000	0.000	0.000	0.000
161	D	181	GLN	0	-0.006	-0.017	19.356	-0.072	-0.072	0.000	0.000	0.000	0.000
162	D	182	THR	0	-0.032	-0.012	22.022	-0.060	-0.060	0.000	0.000	0.000	0.000
163	D	183	VAL	0	0.003	-0.005	23.408	-0.045	-0.045	0.000	0.000	0.000	0.000
164	D	184	SER	0	-0.047	-0.033	22.022	-0.035	-0.035	0.000	0.000	0.000	0.000
165	D	185	LYS	1	0.914	0.945	24.160	-0.444	-0.444	0.000	0.000	0.000	0.000
166	D	186	LEU	0	0.001	0.010	27.348	-0.026	-0.026	0.000	0.000	0.000	0.000
167	D	187	ILE	0	-0.014	-0.001	26.183	-0.031	-0.031	0.000	0.000	0.000	0.000
168	D	188	PHE	0	-0.029	-0.035	23.116	-0.046	-0.046	0.000	0.000	0.000	0.000
169	D	189	GLY	0	0.044	0.035	27.604	-0.008	-0.008	0.000	0.000	0.000	0.000
170	D	190	ASP	-1	-0.921	-0.974	29.301	0.126	0.126	0.000	0.000	0.000	0.000
171	D	191	THR	0	-0.028	-0.003	31.703	0.000	0.000	0.000	0.000	0.000	0.000
172	D	192	LEU	0	-0.023	0.004	32.951	-0.002	-0.002	0.000	0.000	0.000	0.000
173	D	193	THR	0	0.035	-0.011	35.481	-0.014	-0.014	0.000	0.000	0.000	0.000
174	D	194	TYR	0	0.003	-0.011	35.488	-0.008	-0.008	0.000	0.000	0.000	0.000
175	D	195	LYS	1	0.945	0.987	37.283	0.003	0.003	0.000	0.000	0.000	0.000
176	D	196	SER	0	0.042	-0.013	37.144	-0.017	-0.017	0.000	0.000	0.000	0.000
177	D	197	LYS	1	0.851	0.941	30.513	-0.018	-0.018	0.000	0.000	0.000	0.000
178	D	198	GLY	0	0.003	-0.001	33.381	-0.018	-0.018	0.000	0.000	0.000	0.000
179	D	199	GLN	0	-0.014	-0.023	35.181	-0.014	-0.014	0.000	0.000	0.000	0.000
180	D	200	LEU	0	0.049	0.028	31.082	-0.016	-0.016	0.000	0.000	0.000	0.000
181	D	201	ARG	1	0.870	0.932	28.148	0.099	0.099	0.000	0.000	0.000	0.000
182	D	202	ARG	1	0.935	0.964	31.470	0.161	0.161	0.000	0.000	0.000	0.000
183	D	203	LEU	0	-0.005	0.005	34.037	-0.018	-0.018	0.000	0.000	0.000	0.000
184	D	204	LEU	0	0.048	0.022	28.275	-0.011	-0.011	0.000	0.000	0.000	0.000
185	D	205	ILE	0	-0.022	-0.015	28.981	-0.023	-0.023	0.000	0.000	0.000	0.000
186	D	206	GLY	0	-0.008	0.004	30.344	-0.031	-0.031	0.000	0.000	0.000	0.000
187	D	207	ASN	0	-0.048	-0.033	27.974	0.033	0.033	0.000	0.000	0.000	0.000
188	D	208	GLN	0	-0.015	0.007	30.712	-0.031	-0.031	0.000	0.000	0.000	0.000
189	D	209	THR	0	-0.035	-0.024	29.687	-0.003	-0.003	0.000	0.000	0.000	0.000
190	D	210	GLY	0	0.057	0.024	25.860	-0.003	-0.003	0.000	0.000	0.000	0.000
191	D	211	ASP	-1	-0.941	-0.968	24.606	-0.442	-0.442	0.000	0.000	0.000	0.000
192	D	212	LYS	1	0.800	0.877	24.123	0.424	0.424	0.000	0.000	0.000	0.000
193	D	213	THR	0	-0.041	-0.036	21.273	-0.039	-0.039	0.000	0.000	0.000	0.000
194	D	214	ILE	0	-0.027	-0.019	18.134	-0.115	-0.115	0.000	0.000	0.000	0.000
195	D	215	ARG	1	0.780	0.883	19.286	0.227	0.227	0.000	0.000	0.000	0.000
196	D	216	ALA	0	0.049	0.034	21.011	-0.063	-0.063	0.000	0.000	0.000	0.000
197	D	217	GLY	0	-0.019	-0.001	16.652	-0.134	-0.134	0.000	0.000	0.000	0.000
198	D	218	LEU	0	-0.101	-0.057	16.131	-0.202	-0.202	0.000	0.000	0.000	0.000
199	D	219	PRO	0	-0.025	-0.018	17.898	0.000	0.000	0.000	0.000	0.000	0.000
200	D	220	ASP	-1	-0.839	-0.913	20.857	-0.726	-0.726	0.000	0.000	0.000	0.000
201	D	221	SER	0	-0.048	-0.021	24.079	0.043	0.043	0.000	0.000	0.000	0.000
202	D	222	TRP	0	-0.053	-0.028	16.594	0.009	0.009	0.000	0.000	0.000	0.000
203	D	223	VAL	0	0.006	0.010	24.072	0.029	0.029	0.000	0.000	0.000	0.000
204	D	224	THR	0	0.025	-0.001	22.476	-0.008	-0.008	0.000	0.000	0.000	0.000
205	D	225	GLY	0	0.005	0.003	25.083	0.011	0.011	0.000	0.000	0.000	0.000
206	D	226	ASP	-1	-0.842	-0.895	24.329	-0.235	-0.235	0.000	0.000	0.000	0.000
207	D	227	LYS	1	0.808	0.902	25.289	0.045	0.045	0.000	0.000	0.000	0.000
208	D	228	THR	0	0.045	0.022	25.233	0.061	0.061	0.000	0.000	0.000	0.000
209	D	229	GLY	0	0.008	-0.013	25.388	0.041	0.041	0.000	0.000	0.000	0.000
210	D	230	SER	0	-0.028	-0.008	25.514	-0.034	-0.034	0.000	0.000	0.000	0.000
211	D	232	ALA	0	0.091	0.043	27.638	-0.021	-0.021	0.000	0.000	0.000	0.000
212	D	233	ASN	0	0.000	-0.011	25.448	-0.004	-0.004	0.000	0.000	0.000	0.000
213	D	234	GLY	0	0.089	0.045	24.271	0.031	0.031	0.000	0.000	0.000	0.000
214	D	235	GLY	0	-0.019	0.014	23.090	-0.012	-0.012	0.000	0.000	0.000	0.000
215	D	236	ARG	1	0.869	0.941	21.868	0.153	0.153	0.000	0.000	0.000	0.000
216	D	237	ASN	0	0.018	0.023	20.887	0.051	0.051	0.000	0.000	0.000	0.000
217	D	238	ASP	-1	-0.746	-0.876	20.829	-0.314	-0.314	0.000	0.000	0.000	0.000
218	D	239	VAL	0	-0.030	-0.011	20.578	0.072	0.072	0.000	0.000	0.000	0.000
219	D	240	ALA	0	0.041	0.026	20.729	-0.013	-0.013	0.000	0.000	0.000	0.000
220	D	241	PHE	0	-0.034	-0.006	20.833	0.022	0.022	0.000	0.000	0.000	0.000
221	D	242	PHE	0	0.027	-0.005	16.192	-0.055	-0.055	0.000	0.000	0.000	0.000
222	D	243	ILE	0	-0.041	-0.023	22.065	0.051	0.051	0.000	0.000	0.000	0.000
223	D	244	THR	0	0.026	0.014	18.943	-0.012	-0.012	0.000	0.000	0.000	0.000
224	D	245	THR	0	0.041	0.004	22.211	0.045	0.045	0.000	0.000	0.000	0.000
225	D	246	ALA	0	-0.029	-0.002	21.621	0.029	0.029	0.000	0.000	0.000	0.000
226	D	247	GLY	0	0.011	0.003	23.705	0.041	0.041	0.000	0.000	0.000	0.000
227	D	248	LYS	1	0.815	0.913	19.888	0.614	0.614	0.000	0.000	0.000	0.000
228	D	249	LYS	1	0.808	0.904	21.656	0.076	0.076	0.000	0.000	0.000	0.000
229	D	250	TYR	0	-0.023	-0.037	15.810	0.055	0.055	0.000	0.000	0.000	0.000
230	D	251	VAL	0	-0.035	-0.014	18.755	-0.026	-0.026	0.000	0.000	0.000	0.000
231	D	252	LEU	0	-0.001	0.013	14.093	0.048	0.048	0.000	0.000	0.000	0.000
232	D	253	SER	0	-0.043	-0.034	16.765	-0.026	-0.026	0.000	0.000	0.000	0.000
233	D	254	VAL	0	0.022	-0.002	15.174	0.060	0.060	0.000	0.000	0.000	0.000
234	D	255	TYR	0	-0.012	-0.023	16.749	-0.067	-0.067	0.000	0.000	0.000	0.000
235	D	256	THR	0	-0.011	-0.022	16.290	0.077	0.077	0.000	0.000	0.000	0.000
236	D	257	ASN	0	-0.053	-0.033	18.542	0.021	0.021	0.000	0.000	0.000	0.000
237	D	258	ALA	0	0.069	0.034	19.090	0.065	0.065	0.000	0.000	0.000	0.000
238	D	259	PRO	0	-0.037	-0.016	20.813	-0.080	-0.080	0.000	0.000	0.000	0.000
239	D	260	GLU	-1	-0.853	-0.928	22.468	0.036	0.036	0.000	0.000	0.000	0.000
240	D	261	LEU	0	-0.020	0.018	18.652	-0.056	-0.056	0.000	0.000	0.000	0.000
241	D	262	GLN	0	-0.003	-0.017	23.277	0.077	0.077	0.000	0.000	0.000	0.000
242	D	263	GLY	0	-0.008	-0.013	24.903	-0.029	-0.029	0.000	0.000	0.000	0.000
243	D	264	GLU	-1	-0.813	-0.897	24.676	-0.504	-0.504	0.000	0.000	0.000	0.000
244	D	265	GLU	-1	-0.808	-0.895	21.650	-0.455	-0.455	0.000	0.000	0.000	0.000
245	D	266	ARG	1	0.873	0.927	20.358	0.022	0.022	0.000	0.000	0.000	0.000
246	D	267	ALA	0	-0.061	-0.025	20.749	0.028	0.028	0.000	0.000	0.000	0.000
247	D	268	LEU	0	0.067	0.022	19.143	-0.060	-0.060	0.000	0.000	0.000	0.000
248	D	269	LEU	0	0.020	0.035	14.686	-0.208	-0.208	0.000	0.000	0.000	0.000
249	D	270	ILE	0	0.011	-0.003	15.464	-0.125	-0.125	0.000	0.000	0.000	0.000
250	D	271	ALA	0	0.017	0.018	16.329	-0.091	-0.091	0.000	0.000	0.000	0.000
251	D	272	SER	0	-0.024	-0.024	12.881	-0.282	-0.282	0.000	0.000	0.000	0.000
252	D	273	VAL	0	-0.003	-0.003	11.657	-0.459	-0.459	0.000	0.000	0.000	0.000
253	D	274	ALA	0	-0.006	-0.006	11.826	-0.139	-0.139	0.000	0.000	0.000	0.000
254	D	275	LYS	1	0.955	0.987	12.612	2.083	2.083	0.000	0.000	0.000	0.000
255	D	276	LEU	0	-0.021	-0.008	6.810	-0.461	-0.461	0.000	0.000	0.000	0.000
256	D	277	ALA	0	0.019	0.008	8.400	-0.530	-0.530	0.000	0.000	0.000	0.000
257	D	278	ARG	1	0.929	0.955	10.415	1.749	1.749	0.000	0.000	0.000	0.000
258	D	279	GLN	0	-0.086	-0.041	6.159	0.068	0.068	0.000	0.000	0.000	0.000
260	D	281	VAL	0	-0.048	-0.009	10.023	0.493	0.493	0.000	0.000	0.000	0.000
261	D	282	VAL	-1	-0.791	-0.863	13.846	-0.859	-0.859	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:21:ASP)