FMO DATABASE

FMODB ID: 748NK

Calculation Name: 2E52-D-Xray549

Preferred Name: Type-2 restriction enzyme HindIII

Target Type: SINGLE PROTEIN

Ligand Name: acetate ion | glycerol

Ligand 3-letter code: ACT | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E52

Chain ID: D

ChEMBL ID: CHEMBL5004

UniProt ID: P43870

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	298
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4420453.397834
FMO2-HF: Nuclear repulsion	4301177.343674
FMO2-HF: Total energy	-119276.05416
FMO2-MP2: Total energy	-119632.145869

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:2:LYS)

Summations of interaction energy for fragment #1(D:2:LYS)

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.
-149.614	-144.042	27.35	-16.085	-16.835	-0.158

Interaction energy analysis for fragmet #1(D:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.735 / q_NPA : 1.847

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	4	ALA	0	0.051	0.021	3.655	-10.919	-9.228	-0.004	-0.819	-0.867	-0.001
5	D	6	GLU	-1	-0.837	-0.909	2.000	-156.619	-155.171	14.148	-8.843	-6.753	-0.078
6	D	7	LYS	1	0.772	0.881	2.126	60.905	63.651	6.584	-3.704	-5.626	-0.042
7	D	8	LEU	0	0.035	0.027	3.275	7.118	7.122	0.030	0.261	-0.294	-0.001
9	D	10	SER	0	0.059	0.026	1.968	-22.366	-22.950	6.593	-2.831	-3.178	-0.035
10	D	11	LEU	0	-0.025	0.015	3.931	8.601	8.868	-0.001	-0.149	-0.117	-0.001
4	D	5	LEU	0	0.039	0.015	6.298	-0.366	-0.366	0.000	0.000	0.000	0.000
8	D	9	LEU	0	-0.028	-0.010	4.918	6.356	6.356	0.000	0.000	0.000	0.000
11	D	12	ILE	0	-0.002	-0.022	6.974	6.629	6.629	0.000	0.000	0.000	0.000
12	D	13	GLU	-1	-0.956	-0.988	5.345	-73.455	-73.455	0.000	0.000	0.000	0.000
13	D	14	ASN	0	-0.030	-0.022	6.602	7.676	7.676	0.000	0.000	0.000	0.000
14	D	15	LEU	0	-0.074	-0.027	9.833	3.842	3.842	0.000	0.000	0.000	0.000
15	D	16	THR	0	-0.028	-0.020	12.497	1.862	1.862	0.000	0.000	0.000	0.000
16	D	17	ASN	0	-0.007	0.006	14.722	1.432	1.432	0.000	0.000	0.000	0.000
17	D	18	GLN	0	0.023	0.022	14.176	1.200	1.200	0.000	0.000	0.000	0.000
18	D	19	GLU	-1	-0.826	-0.900	17.733	-24.773	-24.773	0.000	0.000	0.000	0.000
19	D	20	PHE	0	-0.020	-0.022	18.219	-0.895	-0.895	0.000	0.000	0.000	0.000
20	D	21	LYS	1	0.902	0.937	19.322	22.299	22.299	0.000	0.000	0.000	0.000
21	D	22	GLN	0	0.050	0.029	17.816	-0.104	-0.104	0.000	0.000	0.000	0.000
22	D	23	ALA	0	0.033	0.013	15.150	-1.406	-1.406	0.000	0.000	0.000	0.000
23	D	24	THR	0	-0.010	-0.023	15.193	-1.985	-1.985	0.000	0.000	0.000	0.000
24	D	25	ASN	0	0.020	0.004	17.051	-0.300	-0.300	0.000	0.000	0.000	0.000
25	D	26	SER	0	-0.022	-0.006	12.786	-0.458	-0.458	0.000	0.000	0.000	0.000
26	D	27	LEU	0	-0.011	-0.006	11.215	-2.890	-2.890	0.000	0.000	0.000	0.000
27	D	28	ILE	0	0.004	0.006	13.517	-1.380	-1.380	0.000	0.000	0.000	0.000
28	D	29	SER	0	-0.046	-0.026	14.347	0.070	0.070	0.000	0.000	0.000	0.000
29	D	30	PHE	0	-0.041	-0.026	6.860	-1.261	-1.261	0.000	0.000	0.000	0.000
30	D	31	ILE	0	0.023	0.006	11.522	-0.705	-0.705	0.000	0.000	0.000	0.000
31	D	32	TYR	0	0.012	-0.011	12.963	0.787	0.787	0.000	0.000	0.000	0.000
32	D	33	LYS	1	0.914	0.964	13.303	41.424	41.424	0.000	0.000	0.000	0.000
33	D	34	LEU	0	-0.039	0.016	8.254	-1.478	-1.478	0.000	0.000	0.000	0.000
34	D	35	ASN	0	0.011	0.000	10.609	5.805	5.805	0.000	0.000	0.000	0.000
35	D	36	ARG	1	0.949	0.967	13.345	26.724	26.724	0.000	0.000	0.000	0.000
36	D	37	ASN	0	0.050	0.024	12.186	1.848	1.848	0.000	0.000	0.000	0.000
37	D	38	GLU	-1	-0.843	-0.915	7.258	-68.329	-68.329	0.000	0.000	0.000	0.000
38	D	39	VAL	0	0.018	-0.001	10.580	-1.419	-1.419	0.000	0.000	0.000	0.000
39	D	40	ILE	0	0.017	0.020	13.430	0.343	0.343	0.000	0.000	0.000	0.000
40	D	41	GLU	-1	-0.887	-0.953	7.395	-70.670	-70.670	0.000	0.000	0.000	0.000
41	D	42	LEU	0	-0.032	-0.007	9.130	-0.389	-0.389	0.000	0.000	0.000	0.000
42	D	43	VAL	0	-0.004	-0.005	11.988	1.352	1.352	0.000	0.000	0.000	0.000
43	D	44	ARG	1	0.933	0.981	12.099	42.862	42.862	0.000	0.000	0.000	0.000
44	D	45	SER	0	-0.066	-0.039	10.738	-0.584	-0.584	0.000	0.000	0.000	0.000
45	D	46	ILE	0	-0.021	0.005	12.796	-0.247	-0.247	0.000	0.000	0.000	0.000
46	D	47	GLY	0	0.058	0.047	14.876	1.777	1.777	0.000	0.000	0.000	0.000
47	D	48	ILE	0	-0.008	-0.012	15.295	1.997	1.997	0.000	0.000	0.000	0.000
48	D	49	LEU	0	-0.009	-0.002	14.491	-2.907	-2.907	0.000	0.000	0.000	0.000
49	D	50	PRO	0	-0.005	-0.008	11.127	1.121	1.121	0.000	0.000	0.000	0.000
50	D	51	GLU	-1	-0.766	-0.857	13.792	-29.138	-29.138	0.000	0.000	0.000	0.000
51	D	52	ALA	0	-0.007	-0.008	11.697	1.293	1.293	0.000	0.000	0.000	0.000
52	D	53	ILE	0	-0.011	0.024	10.713	-0.031	-0.031	0.000	0.000	0.000	0.000
53	D	54	LYS	1	1.026	1.017	14.140	27.941	27.941	0.000	0.000	0.000	0.000
54	D	55	PRO	0	0.034	0.011	17.729	-0.147	-0.147	0.000	0.000	0.000	0.000
55	D	56	SER	0	-0.016	-0.015	20.532	0.909	0.909	0.000	0.000	0.000	0.000
56	D	57	SER	0	-0.031	-0.009	17.082	0.091	0.091	0.000	0.000	0.000	0.000
57	D	58	THR	0	0.057	0.005	17.154	0.663	0.663	0.000	0.000	0.000	0.000
58	D	59	GLN	0	0.043	0.027	11.252	0.685	0.685	0.000	0.000	0.000	0.000
59	D	60	GLU	-1	-0.764	-0.865	14.220	-30.272	-30.272	0.000	0.000	0.000	0.000
60	D	61	LYS	1	0.859	0.948	16.539	27.049	27.049	0.000	0.000	0.000	0.000
61	D	62	LEU	0	0.033	0.022	13.509	0.535	0.535	0.000	0.000	0.000	0.000
62	D	63	PHE	0	0.024	0.004	10.450	-1.095	-1.095	0.000	0.000	0.000	0.000
63	D	64	SER	0	-0.023	-0.030	13.955	0.435	0.435	0.000	0.000	0.000	0.000
64	D	65	LYS	1	0.830	0.924	17.120	28.096	28.096	0.000	0.000	0.000	0.000
65	D	66	ALA	0	0.007	-0.010	12.978	0.245	0.245	0.000	0.000	0.000	0.000
66	D	67	GLY	0	0.044	0.022	14.982	-0.534	-0.534	0.000	0.000	0.000	0.000
67	D	68	ASP	-1	-0.769	-0.899	17.447	-28.156	-28.156	0.000	0.000	0.000	0.000
68	D	69	ILE	0	-0.050	-0.018	15.880	0.902	0.902	0.000	0.000	0.000	0.000
69	D	70	VAL	0	-0.006	-0.003	13.993	0.090	0.090	0.000	0.000	0.000	0.000
70	D	71	LEU	0	0.006	0.004	16.807	0.603	0.603	0.000	0.000	0.000	0.000
71	D	72	ALA	0	0.012	0.013	20.481	0.927	0.927	0.000	0.000	0.000	0.000
72	D	73	LYS	1	0.875	0.941	15.876	34.908	34.908	0.000	0.000	0.000	0.000
73	D	74	ALA	0	0.007	-0.005	19.026	0.304	0.304	0.000	0.000	0.000	0.000
74	D	75	PHE	0	0.028	-0.006	20.265	0.884	0.884	0.000	0.000	0.000	0.000
75	D	76	GLN	0	-0.064	-0.034	20.997	-0.083	-0.083	0.000	0.000	0.000	0.000
76	D	77	LEU	0	-0.065	-0.028	17.582	0.307	0.307	0.000	0.000	0.000	0.000
77	D	78	LEU	0	-0.018	0.000	22.233	0.257	0.257	0.000	0.000	0.000	0.000
78	D	79	ASN	0	0.016	0.022	25.341	0.631	0.631	0.000	0.000	0.000	0.000
79	D	80	LEU	0	0.028	0.025	26.820	0.739	0.739	0.000	0.000	0.000	0.000
80	D	81	ASN	0	-0.016	-0.009	26.857	-1.272	-1.272	0.000	0.000	0.000	0.000
81	D	82	SER	0	-0.042	-0.049	24.554	0.010	0.010	0.000	0.000	0.000	0.000
82	D	83	LYS	1	0.953	0.980	23.490	20.801	20.801	0.000	0.000	0.000	0.000
83	D	84	PRO	0	0.033	0.018	20.616	0.592	0.592	0.000	0.000	0.000	0.000
84	D	85	LEU	0	-0.037	-0.005	23.491	0.659	0.659	0.000	0.000	0.000	0.000
85	D	86	GLU	-1	-0.892	-0.945	24.498	-23.947	-23.947	0.000	0.000	0.000	0.000
86	D	87	GLN	0	0.024	0.010	26.161	-0.610	-0.610	0.000	0.000	0.000	0.000
87	D	88	ARG	1	0.951	0.964	21.715	24.792	24.792	0.000	0.000	0.000	0.000
88	D	89	GLY	0	-0.012	-0.002	27.720	0.129	0.129	0.000	0.000	0.000	0.000
89	D	90	ASN	0	-0.021	-0.015	30.964	0.152	0.152	0.000	0.000	0.000	0.000
90	D	91	ALA	0	0.045	0.033	29.958	0.420	0.420	0.000	0.000	0.000	0.000
91	D	92	GLY	0	0.063	0.041	28.935	-0.206	-0.206	0.000	0.000	0.000	0.000
92	D	93	ASP	-1	-0.854	-0.911	23.411	-24.913	-24.913	0.000	0.000	0.000	0.000
93	D	94	VAL	0	-0.066	-0.038	22.861	-0.805	-0.805	0.000	0.000	0.000	0.000
94	D	95	ILE	0	0.016	0.017	25.818	0.891	0.891	0.000	0.000	0.000	0.000
95	D	96	ALA	0	-0.025	-0.004	27.277	-0.965	-0.965	0.000	0.000	0.000	0.000
96	D	97	LEU	0	0.024	0.012	29.144	0.710	0.710	0.000	0.000	0.000	0.000
97	D	98	SER	0	-0.020	-0.031	30.934	-0.523	-0.523	0.000	0.000	0.000	0.000
98	D	99	LYS	1	0.813	0.896	27.077	22.086	22.086	0.000	0.000	0.000	0.000
99	D	100	GLU	-1	-0.906	-0.947	33.594	-17.531	-17.531	0.000	0.000	0.000	0.000
100	D	101	PHE	0	-0.007	-0.005	35.471	0.596	0.596	0.000	0.000	0.000	0.000
101	D	102	ASN	0	-0.039	-0.019	37.362	-0.220	-0.220	0.000	0.000	0.000	0.000
102	D	103	TYR	0	-0.030	-0.032	32.651	0.007	0.007	0.000	0.000	0.000	0.000
103	D	104	GLY	0	0.013	-0.004	33.880	-0.506	-0.506	0.000	0.000	0.000	0.000
104	D	105	LEU	0	-0.072	-0.031	28.750	0.282	0.282	0.000	0.000	0.000	0.000
105	D	106	VAL	0	0.037	0.034	30.283	-0.519	-0.519	0.000	0.000	0.000	0.000
106	D	107	ALA	0	-0.013	-0.029	26.547	0.089	0.089	0.000	0.000	0.000	0.000
107	D	108	ASP	-1	-0.855	-0.936	26.095	-22.468	-22.468	0.000	0.000	0.000	0.000
108	D	109	ALA	0	-0.050	-0.024	20.618	-0.350	-0.350	0.000	0.000	0.000	0.000
109	D	110	LYS	1	0.824	0.924	22.089	23.318	23.318	0.000	0.000	0.000	0.000
110	D	111	SER	0	0.022	-0.008	17.647	0.188	0.188	0.000	0.000	0.000	0.000
111	D	112	PHE	0	-0.063	-0.043	19.938	1.343	1.343	0.000	0.000	0.000	0.000
112	D	113	ARG	1	0.797	0.898	17.131	30.662	30.662	0.000	0.000	0.000	0.000
113	D	114	LEU	0	0.027	0.000	17.307	1.298	1.298	0.000	0.000	0.000	0.000
114	D	115	SER	0	-0.071	-0.062	20.640	1.675	1.675	0.000	0.000	0.000	0.000
115	D	116	ARG	1	0.761	0.879	22.672	24.381	24.381	0.000	0.000	0.000	0.000
116	D	117	THR	0	0.087	0.032	24.397	0.331	0.331	0.000	0.000	0.000	0.000
117	D	118	ALA	0	0.015	0.025	28.129	0.048	0.048	0.000	0.000	0.000	0.000
118	D	119	LYS	1	0.846	0.937	26.095	22.590	22.590	0.000	0.000	0.000	0.000
119	D	120	ASN	0	-0.048	-0.035	29.642	0.984	0.984	0.000	0.000	0.000	0.000
120	D	121	GLN	0	0.051	0.022	32.075	-0.572	-0.572	0.000	0.000	0.000	0.000
121	D	122	LYS	1	0.995	0.997	32.866	18.058	18.058	0.000	0.000	0.000	0.000
122	D	123	ASP	-1	-0.812	-0.902	28.691	-20.490	-20.490	0.000	0.000	0.000	0.000
123	D	124	PHE	0	-0.019	-0.026	28.224	-0.702	-0.702	0.000	0.000	0.000	0.000
124	D	125	LYS	1	0.932	0.975	28.095	20.948	20.948	0.000	0.000	0.000	0.000
125	D	126	VAL	0	0.032	0.023	32.854	0.156	0.156	0.000	0.000	0.000	0.000
126	D	127	LYS	1	0.844	0.902	34.422	15.198	15.198	0.000	0.000	0.000	0.000
127	D	128	ALA	0	0.008	0.016	34.405	0.233	0.233	0.000	0.000	0.000	0.000
128	D	129	LEU	0	0.001	-0.008	30.292	0.014	0.014	0.000	0.000	0.000	0.000
129	D	130	SER	0	-0.031	-0.024	33.677	-0.178	-0.178	0.000	0.000	0.000	0.000
130	D	131	GLU	-1	-0.869	-0.930	37.068	-15.373	-15.373	0.000	0.000	0.000	0.000
131	D	132	TRP	0	-0.074	-0.049	30.389	-0.331	-0.331	0.000	0.000	0.000	0.000
132	D	133	ARG	1	0.778	0.873	34.037	16.142	16.142	0.000	0.000	0.000	0.000
133	D	134	GLU	-1	-0.943	-0.962	35.798	-17.608	-17.608	0.000	0.000	0.000	0.000
134	D	135	ASP	-1	-0.878	-0.930	37.934	-16.214	-16.214	0.000	0.000	0.000	0.000
135	D	136	LYS	1	0.753	0.878	33.313	17.873	17.873	0.000	0.000	0.000	0.000
136	D	137	ASP	-1	-0.794	-0.892	37.262	-16.323	-16.323	0.000	0.000	0.000	0.000
137	D	138	TYR	0	-0.102	-0.086	34.450	0.190	0.190	0.000	0.000	0.000	0.000
138	D	139	ALA	0	0.053	0.026	32.820	-0.262	-0.262	0.000	0.000	0.000	0.000
139	D	140	VAL	0	-0.052	-0.025	27.883	0.247	0.247	0.000	0.000	0.000	0.000
140	D	141	LEU	0	0.003	0.013	26.911	-0.698	-0.698	0.000	0.000	0.000	0.000
141	D	142	THR	0	0.004	0.003	22.609	0.250	0.250	0.000	0.000	0.000	0.000
142	D	143	ALA	0	0.002	0.010	23.618	-0.629	-0.629	0.000	0.000	0.000	0.000
143	D	144	PRO	0	0.012	-0.003	20.823	-0.108	-0.108	0.000	0.000	0.000	0.000
144	D	145	PHE	0	-0.013	-0.019	22.686	1.359	1.359	0.000	0.000	0.000	0.000
145	D	146	PHE	0	0.011	-0.012	22.409	1.081	1.081	0.000	0.000	0.000	0.000
146	D	147	GLN	0	0.006	0.012	22.229	1.356	1.356	0.000	0.000	0.000	0.000
147	D	148	TYR	0	-0.022	-0.018	26.263	0.838	0.838	0.000	0.000	0.000	0.000
148	D	149	PRO	0	-0.036	-0.008	29.492	0.112	0.112	0.000	0.000	0.000	0.000
149	D	150	THR	0	0.063	0.019	31.405	0.432	0.432	0.000	0.000	0.000	0.000
150	D	151	THR	0	-0.033	-0.005	33.677	0.297	0.297	0.000	0.000	0.000	0.000
151	D	152	LYS	1	0.990	0.991	37.490	14.787	14.787	0.000	0.000	0.000	0.000
152	D	153	SER	0	-0.029	-0.018	35.565	-0.191	-0.191	0.000	0.000	0.000	0.000
153	D	154	GLN	0	0.063	0.032	38.428	-0.193	-0.193	0.000	0.000	0.000	0.000
154	D	155	ILE	0	-0.003	0.005	32.571	0.178	0.178	0.000	0.000	0.000	0.000
155	D	156	PHE	0	-0.011	0.008	33.713	-0.216	-0.216	0.000	0.000	0.000	0.000
156	D	157	LYS	1	0.913	0.943	37.906	14.287	14.287	0.000	0.000	0.000	0.000
157	D	158	GLN	0	-0.037	-0.039	36.975	-0.193	-0.193	0.000	0.000	0.000	0.000
158	D	159	SER	0	-0.014	-0.018	35.833	0.068	0.068	0.000	0.000	0.000	0.000
159	D	160	LEU	0	-0.028	-0.028	37.717	0.092	0.092	0.000	0.000	0.000	0.000
160	D	161	ASP	-1	-0.871	-0.930	40.906	-14.251	-14.251	0.000	0.000	0.000	0.000
161	D	162	GLU	-1	-0.770	-0.849	38.973	-15.039	-15.039	0.000	0.000	0.000	0.000
162	D	163	ASN	0	-0.057	-0.018	39.045	-0.262	-0.262	0.000	0.000	0.000	0.000
163	D	164	VAL	0	0.058	0.038	33.490	-0.221	-0.221	0.000	0.000	0.000	0.000
164	D	165	LEU	0	-0.027	0.003	30.599	0.109	0.109	0.000	0.000	0.000	0.000
165	D	166	LEU	0	-0.036	-0.010	30.770	-0.584	-0.584	0.000	0.000	0.000	0.000
166	D	167	PHE	0	0.061	0.028	25.024	0.191	0.191	0.000	0.000	0.000	0.000
167	D	168	SER	0	-0.037	-0.037	23.734	0.107	0.107	0.000	0.000	0.000	0.000
168	D	169	TRP	0	0.032	0.015	18.979	-0.201	-0.201	0.000	0.000	0.000	0.000
169	D	170	GLU	-1	-0.737	-0.846	20.134	-28.669	-28.669	0.000	0.000	0.000	0.000
170	D	171	HIS	1	0.800	0.889	21.363	23.405	23.405	0.000	0.000	0.000	0.000
171	D	172	LEU	0	0.031	0.024	20.868	0.463	0.463	0.000	0.000	0.000	0.000
172	D	173	ALA	0	0.019	0.004	18.258	-0.211	-0.211	0.000	0.000	0.000	0.000
173	D	174	ILE	0	-0.039	-0.026	19.800	0.113	0.113	0.000	0.000	0.000	0.000
174	D	175	LEU	0	-0.011	0.000	22.767	0.368	0.368	0.000	0.000	0.000	0.000
175	D	176	LEU	0	0.008	0.007	18.623	0.014	0.014	0.000	0.000	0.000	0.000
176	D	177	GLN	0	-0.061	-0.030	17.310	-1.817	-1.817	0.000	0.000	0.000	0.000
177	D	178	LEU	0	-0.037	-0.023	20.514	0.159	0.159	0.000	0.000	0.000	0.000
178	D	179	ASP	-1	-0.906	-0.944	22.080	-26.578	-26.578	0.000	0.000	0.000	0.000
179	D	180	LEU	0	-0.027	0.001	24.439	0.998	0.998	0.000	0.000	0.000	0.000
180	D	181	GLU	-1	-0.928	-0.981	25.477	-24.612	-24.612	0.000	0.000	0.000	0.000
181	D	182	GLU	-1	-0.757	-0.830	27.999	-18.324	-18.324	0.000	0.000	0.000	0.000
182	D	183	THR	0	0.014	-0.001	31.132	0.008	0.008	0.000	0.000	0.000	0.000
183	D	184	ASN	0	0.070	0.030	33.772	0.049	0.049	0.000	0.000	0.000	0.000
184	D	185	ILE	0	-0.041	-0.012	36.195	0.479	0.479	0.000	0.000	0.000	0.000
185	D	186	PHE	0	-0.082	-0.033	31.935	0.188	0.188	0.000	0.000	0.000	0.000
186	D	187	SER	0	0.028	0.029	34.390	-0.570	-0.570	0.000	0.000	0.000	0.000
187	D	188	PHE	0	0.020	-0.015	27.780	-0.087	-0.087	0.000	0.000	0.000	0.000
188	D	189	GLU	-1	-0.859	-0.890	33.168	-16.337	-16.337	0.000	0.000	0.000	0.000
189	D	190	GLN	0	0.038	0.006	35.647	0.297	0.297	0.000	0.000	0.000	0.000
190	D	191	LEU	0	-0.002	0.027	29.281	0.268	0.268	0.000	0.000	0.000	0.000
191	D	192	TRP	0	0.024	-0.003	27.801	-0.248	-0.248	0.000	0.000	0.000	0.000
192	D	193	ASN	0	0.012	0.013	33.998	0.247	0.247	0.000	0.000	0.000	0.000
193	D	194	PHE	0	0.004	0.011	35.385	0.481	0.481	0.000	0.000	0.000	0.000
194	D	195	PRO	0	0.032	0.018	35.962	0.479	0.479	0.000	0.000	0.000	0.000
195	D	196	LYS	1	1.006	1.014	38.753	14.947	14.947	0.000	0.000	0.000	0.000
196	D	197	LYS	1	0.865	0.937	40.595	15.791	15.791	0.000	0.000	0.000	0.000
197	D	198	GLN	0	0.009	0.000	39.556	0.324	0.324	0.000	0.000	0.000	0.000
198	D	199	SER	0	-0.048	-0.025	41.891	0.422	0.422	0.000	0.000	0.000	0.000
199	D	200	LYS	1	0.921	0.949	44.218	13.299	13.299	0.000	0.000	0.000	0.000
200	D	201	LYS	1	0.890	0.966	41.921	15.251	15.251	0.000	0.000	0.000	0.000
201	D	202	THR	0	-0.018	-0.001	43.349	-0.197	-0.197	0.000	0.000	0.000	0.000
202	D	203	SER	0	-0.013	-0.023	45.950	0.196	0.196	0.000	0.000	0.000	0.000
203	D	204	VAL	0	0.023	-0.016	47.362	-0.270	-0.270	0.000	0.000	0.000	0.000
204	D	205	SER	0	-0.005	0.000	48.116	-0.072	-0.072	0.000	0.000	0.000	0.000
205	D	206	ASP	-1	-0.858	-0.902	45.020	-13.732	-13.732	0.000	0.000	0.000	0.000
206	D	207	ALA	0	-0.021	-0.011	43.527	-0.430	-0.430	0.000	0.000	0.000	0.000
207	D	208	GLU	-1	-0.906	-0.967	41.174	-15.250	-15.250	0.000	0.000	0.000	0.000
208	D	209	ASN	0	-0.006	-0.006	40.033	-0.487	-0.487	0.000	0.000	0.000	0.000
209	D	210	ASN	0	-0.037	-0.022	33.009	-0.111	-0.111	0.000	0.000	0.000	0.000
210	D	211	PHE	0	0.073	0.035	34.010	0.160	0.160	0.000	0.000	0.000	0.000
211	D	212	MET	0	-0.018	-0.004	30.426	0.029	0.029	0.000	0.000	0.000	0.000
212	D	213	ARG	1	0.931	0.964	33.627	16.928	16.928	0.000	0.000	0.000	0.000
213	D	214	ASP	-1	-0.812	-0.900	35.840	-15.622	-15.622	0.000	0.000	0.000	0.000
214	D	215	PHE	0	-0.006	0.005	29.406	-0.023	-0.023	0.000	0.000	0.000	0.000
215	D	216	ASN	0	0.043	0.015	30.140	-0.585	-0.585	0.000	0.000	0.000	0.000
216	D	217	LYS	1	0.861	0.932	33.026	15.823	15.823	0.000	0.000	0.000	0.000
217	D	218	TYR	0	-0.032	-0.035	35.282	0.388	0.388	0.000	0.000	0.000	0.000
218	D	219	PHE	0	0.002	-0.001	26.714	0.032	0.032	0.000	0.000	0.000	0.000
219	D	220	MET	0	-0.043	-0.014	32.263	-0.168	-0.168	0.000	0.000	0.000	0.000
220	D	221	ASP	-1	-0.934	-0.963	33.807	-15.959	-15.959	0.000	0.000	0.000	0.000
221	D	222	LEU	0	-0.022	-0.001	33.885	0.203	0.203	0.000	0.000	0.000	0.000
222	D	223	PHE	0	0.003	-0.020	30.558	-0.010	-0.010	0.000	0.000	0.000	0.000
223	D	224	LYS	1	0.889	0.955	31.989	16.244	16.244	0.000	0.000	0.000	0.000
224	D	225	ILE	0	0.001	0.025	27.939	-0.238	-0.238	0.000	0.000	0.000	0.000
225	D	226	ASP	-1	-0.792	-0.879	31.433	-18.852	-18.852	0.000	0.000	0.000	0.000
226	D	227	LYS	1	0.970	0.947	31.109	16.384	16.384	0.000	0.000	0.000	0.000
227	D	228	ASP	-1	-0.878	-0.930	30.683	-18.999	-18.999	0.000	0.000	0.000	0.000
228	D	229	THR	0	-0.043	-0.040	26.684	-1.092	-1.092	0.000	0.000	0.000	0.000
229	D	230	LEU	0	-0.007	-0.013	26.308	-0.966	-0.966	0.000	0.000	0.000	0.000
230	D	231	ASN	0	-0.047	-0.019	26.531	-1.141	-1.141	0.000	0.000	0.000	0.000
231	D	232	GLN	0	0.090	0.046	23.281	-1.897	-1.897	0.000	0.000	0.000	0.000
232	D	233	LEU	0	0.003	0.005	21.327	-1.394	-1.394	0.000	0.000	0.000	0.000
233	D	234	LEU	0	0.011	-0.004	21.535	-1.215	-1.215	0.000	0.000	0.000	0.000
234	D	235	GLN	0	-0.032	-0.016	22.751	-1.002	-1.002	0.000	0.000	0.000	0.000
235	D	236	LYS	1	0.892	0.950	18.260	27.765	27.765	0.000	0.000	0.000	0.000
236	D	237	GLU	-1	-0.887	-0.961	17.895	-34.889	-34.889	0.000	0.000	0.000	0.000
237	D	238	ILE	0	-0.020	-0.012	18.503	-1.148	-1.148	0.000	0.000	0.000	0.000
238	D	239	ASN	0	0.035	0.019	17.602	0.074	0.074	0.000	0.000	0.000	0.000
239	D	240	PHE	0	0.011	0.007	12.829	-1.405	-1.405	0.000	0.000	0.000	0.000
240	D	241	ILE	0	-0.046	-0.018	14.652	-2.149	-2.149	0.000	0.000	0.000	0.000
241	D	242	GLU	-1	-0.940	-0.963	17.200	-29.081	-29.081	0.000	0.000	0.000	0.000
242	D	243	GLU	-1	-0.898	-0.943	12.866	-42.425	-42.425	0.000	0.000	0.000	0.000
243	D	244	ARG	1	0.764	0.866	11.610	44.357	44.357	0.000	0.000	0.000	0.000
244	D	245	SER	0	-0.048	-0.062	13.667	-0.030	-0.030	0.000	0.000	0.000	0.000
245	D	246	LEU	0	-0.012	-0.007	14.712	1.539	1.539	0.000	0.000	0.000	0.000
246	D	247	ILE	0	0.036	0.010	9.959	0.899	0.899	0.000	0.000	0.000	0.000
247	D	248	GLU	-1	-0.758	-0.862	13.258	-43.516	-43.516	0.000	0.000	0.000	0.000
248	D	249	LYS	1	0.921	0.959	15.425	32.225	32.225	0.000	0.000	0.000	0.000
249	D	250	GLU	-1	-0.860	-0.922	14.539	-36.104	-36.104	0.000	0.000	0.000	0.000
250	D	251	TYR	0	-0.015	0.015	14.090	0.012	0.012	0.000	0.000	0.000	0.000
251	D	252	TRP	0	0.019	-0.014	15.809	1.436	1.436	0.000	0.000	0.000	0.000
252	D	253	LYS	1	0.866	0.921	18.591	33.437	33.437	0.000	0.000	0.000	0.000
253	D	254	LYS	1	0.919	0.968	13.415	41.294	41.294	0.000	0.000	0.000	0.000
254	D	255	GLN	0	0.019	0.011	16.789	2.218	2.218	0.000	0.000	0.000	0.000
255	D	256	ILE	0	-0.013	-0.003	20.658	1.273	1.273	0.000	0.000	0.000	0.000
256	D	257	ASN	0	-0.023	-0.017	21.775	1.818	1.818	0.000	0.000	0.000	0.000
257	D	258	ILE	0	0.003	0.013	18.161	0.656	0.656	0.000	0.000	0.000	0.000
258	D	259	ILE	0	0.011	0.006	22.800	0.869	0.869	0.000	0.000	0.000	0.000
259	D	260	LYS	1	0.890	0.940	25.893	22.365	22.365	0.000	0.000	0.000	0.000
260	D	261	ASN	0	-0.050	-0.034	25.046	0.867	0.867	0.000	0.000	0.000	0.000
261	D	262	PHE	0	-0.024	0.011	24.108	0.036	0.036	0.000	0.000	0.000	0.000
262	D	263	THR	0	0.014	-0.032	28.118	0.977	0.977	0.000	0.000	0.000	0.000
263	D	264	ARG	1	0.947	0.979	30.633	15.998	15.998	0.000	0.000	0.000	0.000
264	D	265	GLU	-1	-0.884	-0.954	31.800	-16.906	-16.906	0.000	0.000	0.000	0.000
265	D	266	GLU	-1	-0.808	-0.871	25.944	-22.258	-22.258	0.000	0.000	0.000	0.000
266	D	267	ALA	0	-0.034	-0.011	28.798	-0.349	-0.349	0.000	0.000	0.000	0.000
267	D	268	ILE	0	-0.023	-0.010	30.373	0.150	0.150	0.000	0.000	0.000	0.000
268	D	269	GLU	-1	-0.932	-0.969	27.251	-21.446	-21.446	0.000	0.000	0.000	0.000
269	D	270	ALA	0	0.022	0.002	26.809	-0.085	-0.085	0.000	0.000	0.000	0.000
270	D	271	LEU	0	0.004	0.000	28.127	-0.115	-0.115	0.000	0.000	0.000	0.000
271	D	272	LEU	0	-0.004	-0.014	31.100	0.272	0.272	0.000	0.000	0.000	0.000
272	D	273	LYS	1	0.909	0.959	23.020	24.034	24.034	0.000	0.000	0.000	0.000
273	D	274	ASP	-1	-1.006	-0.990	27.449	-21.819	-21.819	0.000	0.000	0.000	0.000
274	D	275	ILE	0	0.009	0.003	28.600	0.198	0.198	0.000	0.000	0.000	0.000
275	D	276	ASN	0	-0.053	-0.024	29.422	0.651	0.651	0.000	0.000	0.000	0.000
276	D	277	MET	0	0.044	0.010	31.839	0.087	0.087	0.000	0.000	0.000	0.000
277	D	278	SER	0	0.038	0.024	33.529	0.292	0.292	0.000	0.000	0.000	0.000
278	D	279	SER	0	0.065	0.044	32.146	0.249	0.249	0.000	0.000	0.000	0.000
279	D	280	LYS	1	0.851	0.932	33.072	18.145	18.145	0.000	0.000	0.000	0.000
280	D	281	ILE	0	0.016	0.017	36.733	0.313	0.313	0.000	0.000	0.000	0.000
281	D	282	GLU	-1	-0.888	-0.941	34.650	-16.942	-16.942	0.000	0.000	0.000	0.000
282	D	283	THR	0	-0.061	-0.048	35.514	0.086	0.086	0.000	0.000	0.000	0.000
283	D	284	ILE	0	-0.024	-0.009	37.914	0.272	0.272	0.000	0.000	0.000	0.000
284	D	285	ASP	-1	-0.858	-0.932	41.524	-13.710	-13.710	0.000	0.000	0.000	0.000
285	D	286	SER	0	-0.074	-0.031	38.512	0.394	0.394	0.000	0.000	0.000	0.000
286	D	287	PHE	0	0.001	-0.002	41.222	0.237	0.237	0.000	0.000	0.000	0.000
287	D	288	ILE	0	0.006	-0.007	42.660	0.323	0.323	0.000	0.000	0.000	0.000
288	D	289	LYS	1	0.931	0.960	43.576	13.791	13.791	0.000	0.000	0.000	0.000
289	D	290	GLY	0	0.011	0.007	44.126	0.205	0.205	0.000	0.000	0.000	0.000
290	D	291	ILE	0	-0.045	-0.035	45.072	0.135	0.135	0.000	0.000	0.000	0.000
291	D	292	LYS	1	0.897	0.958	47.830	12.158	12.158	0.000	0.000	0.000	0.000
292	D	293	SER	0	-0.051	-0.029	48.544	0.263	0.263	0.000	0.000	0.000	0.000
293	D	294	ASN	0	0.034	0.000	50.394	0.100	0.100	0.000	0.000	0.000	0.000
294	D	295	ASP	-1	-0.830	-0.895	48.864	-12.583	-12.583	0.000	0.000	0.000	0.000
295	D	296	ARG	1	0.856	0.931	44.640	13.416	13.416	0.000	0.000	0.000	0.000
296	D	297	LEU	0	-0.029	-0.012	49.989	-0.040	-0.040	0.000	0.000	0.000	0.000
297	D	298	TYR	0	-0.098	-0.050	46.846	-0.086	-0.086	0.000	0.000	0.000	0.000
298	D	299	LEU	-1	-0.933	-0.940	53.427	-10.812	-10.812	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:LYS)