FMO DATABASE

FMODB ID: 5GQ6Z

Calculation Name: 1O6C-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1O6C

Chain ID: A

ChEMBL ID:

UniProt ID: P39131

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	377
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6277240.719711
FMO2-HF: Nuclear repulsion	6129629.162356
FMO2-HF: Total energy	-147611.557355
FMO2-MP2: Total energy	-148046.08083

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:2:LYS)

Summations of interaction energy for fragment #1(A: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.
-481.939	-477.202	0.057	-2.588	-2.207	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.781 / q_NPA : 1.867

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	4	LEU	0	0.051	0.047	3.004	-19.733	-16.161	0.051	-2.024	-1.600	-0.016
368	A	369	TYR	0	-0.078	-0.053	3.081	-5.702	-4.537	0.006	-0.564	-0.607	-0.002
4	A	5	LYS	1	0.857	0.947	5.793	60.454	60.454	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.020	0.018	7.892	2.850	2.850	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.013	0.014	11.443	1.286	1.286	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.004	0.008	14.425	1.038	1.038	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.011	-0.008	17.998	0.385	0.385	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.040	0.020	21.013	0.941	0.941	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.014	0.001	24.308	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.084	-0.056	27.730	0.811	0.811	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.959	0.961	29.474	16.472	16.472	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.038	0.008	30.870	-0.347	-0.347	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.733	-0.834	26.676	-21.335	-21.335	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.007	-0.009	26.210	-0.689	-0.689	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.017	-0.007	26.539	-0.651	-0.651	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.881	0.927	27.401	18.831	18.831	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.008	0.025	22.242	-1.047	-1.047	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.013	0.007	22.242	-1.333	-1.333	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.044	0.021	22.742	-1.092	-1.092	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.047	0.031	18.015	-1.067	-1.067	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.034	-0.022	18.140	-1.913	-1.913	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.025	-0.016	18.081	-1.655	-1.655	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.763	-0.864	18.707	-30.995	-30.995	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.021	-0.017	13.393	-2.175	-2.175	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.841	0.929	13.605	33.112	33.112	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.839	0.915	14.500	27.485	27.485	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.031	-0.015	12.025	-0.860	-0.860	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.027	-0.009	9.020	-2.910	-2.910	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.805	-0.906	6.794	-59.383	-59.383	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.004	0.008	6.605	-9.471	-9.471	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.902	-0.934	6.731	-60.597	-60.597	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.005	0.015	8.864	2.441	2.441	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.058	-0.067	9.131	2.699	2.699	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.033	-0.020	14.725	0.685	0.685	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.012	-0.010	18.200	0.021	0.021	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.010	0.013	20.353	0.661	0.661	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.010	-0.009	24.128	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.030	0.026	26.384	0.767	0.767	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.015	-0.018	29.713	-0.612	-0.612	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.036	-0.039	32.684	-0.204	-0.204	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.845	0.908	25.833	21.892	21.892	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.051	0.031	31.651	-0.247	-0.247	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.097	-0.045	32.853	0.147	0.147	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.002	-0.021	27.066	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.850	-0.903	29.923	-20.022	-20.022	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.016	-0.002	30.614	-0.296	-0.296	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.002	-0.010	29.178	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.043	-0.011	24.638	-0.667	-0.667	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.873	-0.947	26.686	-20.920	-20.920	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.080	-0.032	28.871	-0.196	-0.196	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.022	0.007	24.946	0.034	0.034	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.097	-0.055	24.387	-0.808	-0.808	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.018	0.007	21.151	-1.153	-1.153	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.936	0.951	21.622	24.017	24.017	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.017	-0.012	20.545	-1.106	-1.106	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.846	-0.896	16.123	-33.893	-33.893	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.012	-0.017	15.342	0.227	0.227	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.848	-0.926	20.827	-21.789	-21.789	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.045	-0.014	22.289	0.319	0.319	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.048	0.010	26.182	0.058	0.058	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.016	0.017	26.495	0.289	0.289	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.014	0.005	30.837	0.152	0.152	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.857	0.906	29.970	19.151	19.151	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.766	-0.864	36.067	-15.927	-15.927	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.871	0.907	39.626	13.352	13.352	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.000	0.019	35.919	0.336	0.336	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.027	-0.041	40.066	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.058	0.016	36.989	-0.344	-0.344	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.009	0.027	35.571	-0.538	-0.538	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.807	-0.865	35.172	-15.480	-15.480	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.041	0.030	32.693	-0.576	-0.576	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.013	-0.027	30.933	-0.720	-0.720	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.059	-0.032	30.280	-0.625	-0.625	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.025	-0.019	30.249	-0.250	-0.250	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.031	0.002	27.650	-0.582	-0.582	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.008	0.011	25.342	-0.753	-0.753	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.013	0.006	25.287	-0.815	-0.815	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.850	0.921	25.522	20.481	20.481	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.014	0.018	21.067	-0.793	-0.793	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.880	-0.916	20.790	-26.130	-26.130	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.864	-0.917	20.963	-24.563	-24.563	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.023	0.022	17.875	-0.847	-0.847	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.021	-0.020	16.240	-2.093	-2.093	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.813	0.895	16.145	22.661	22.661	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.957	-0.972	16.975	-30.301	-30.301	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.071	-0.044	12.635	-2.501	-2.501	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.837	0.926	11.121	33.120	33.120	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.007	-0.009	9.737	-4.455	-4.455	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.834	-0.908	6.040	-72.054	-72.054	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.019	-0.016	9.390	3.048	3.048	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.023	-0.005	12.561	-0.580	-0.580	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.024	-0.009	15.607	0.860	0.860	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.016	0.002	17.981	0.569	0.569	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.049	0.013	21.617	0.723	0.723	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.068	0.059	24.896	0.553	0.553	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.865	-0.931	28.501	-18.415	-18.415	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.040	-0.004	28.602	0.483	0.483	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.003	-0.016	29.485	-0.424	-0.424	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.018	-0.008	26.033	0.034	0.034	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.026	0.003	25.082	-1.106	-1.106	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.029	0.026	24.919	-0.702	-0.702	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.005	-0.013	25.889	-0.550	-0.550	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.035	0.000	22.973	-0.449	-0.449	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.021	0.000	21.337	-1.448	-1.448	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.034	-0.012	21.726	-0.653	-0.653	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.000	-0.002	22.008	-0.269	-0.269	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.013	0.001	17.500	-0.676	-0.676	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.019	0.016	18.176	-0.771	-0.771	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.046	-0.032	20.442	0.263	0.263	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.096	-0.059	16.669	-1.059	-1.059	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.091	-0.046	16.241	-2.633	-2.633	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.034	-0.003	12.915	-1.650	-1.650	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.050	0.041	13.406	1.971	1.971	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.010	-0.014	15.197	-0.221	-0.221	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.019	0.011	17.712	0.395	0.395	0.000	0.000	0.000	0.000
117	A	118	HIS	0	-0.064	-0.043	18.737	0.262	0.262	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.014	-0.007	21.090	0.215	0.215	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.805	-0.879	23.670	-19.016	-19.016	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.009	0.024	25.342	0.695	0.695	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.008	-0.026	27.403	0.380	0.380	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.048	0.025	30.502	0.661	0.661	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.763	0.847	30.409	18.344	18.344	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.006	-0.028	36.298	0.097	0.097	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.009	0.004	39.198	0.361	0.361	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.023	-0.022	40.847	0.228	0.228	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.974	0.989	39.819	14.477	14.477	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.050	-0.034	40.681	-0.193	-0.193	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.023	0.013	41.683	0.352	0.352	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.062	0.057	37.599	0.033	0.033	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.021	-0.012	38.871	-0.240	-0.240	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.014	0.000	35.683	0.287	0.287	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.830	-0.935	34.239	-16.907	-16.907	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.744	-0.849	33.862	-16.952	-16.952	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.032	-0.025	34.429	-0.252	-0.252	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.029	-0.011	30.825	-0.429	-0.429	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.851	0.921	29.788	16.605	16.605	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.081	-0.035	29.659	-0.284	-0.284	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.047	-0.027	29.825	-0.203	-0.203	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.001	-0.012	24.637	-0.660	-0.660	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.026	0.012	25.176	-0.881	-0.881	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.095	-0.056	26.383	-0.217	-0.217	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.061	-0.027	21.887	-0.090	-0.090	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.032	-0.007	21.054	-0.943	-0.943	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.847	-0.918	16.923	-30.816	-30.816	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.070	-0.035	15.226	0.218	0.218	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.028	-0.021	19.807	0.937	0.937	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.039	0.012	17.451	0.305	0.305	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.007	0.012	23.577	0.540	0.540	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.001	0.001	27.369	-0.095	-0.095	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.071	0.032	29.690	-0.113	-0.113	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.061	0.019	31.653	-0.356	-0.356	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.078	0.047	33.309	-0.377	-0.377	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.003	0.012	30.781	0.054	0.054	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.882	0.940	26.702	21.367	21.367	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.876	-0.950	30.630	-17.357	-17.357	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.128	-0.073	33.380	0.673	0.673	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.003	0.008	27.175	0.105	0.105	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.006	0.001	29.764	-0.147	-0.147	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.908	0.951	31.869	16.373	16.373	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.840	-0.863	31.572	-18.276	-18.276	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.061	-0.036	31.421	-0.304	-0.304	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.866	0.954	26.604	19.882	19.882	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.968	0.981	23.611	23.138	23.138	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.068	0.037	25.392	-0.565	-0.565	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.905	-0.966	22.509	-23.499	-23.499	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.045	-0.018	21.084	-1.038	-1.038	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.044	-0.015	22.126	-0.124	-0.124	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.046	0.019	19.536	0.582	0.582	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.002	0.010	24.281	0.024	0.024	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.044	-0.028	23.886	-0.820	-0.820	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.058	0.043	26.229	-0.075	-0.075	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.086	-0.088	27.682	-1.215	-1.215	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.013	-0.033	24.009	0.371	0.371	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.030	-0.016	27.340	-0.136	-0.136	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.032	-0.007	30.558	0.240	0.240	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.697	-0.833	25.500	-23.261	-23.261	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.025	-0.015	28.629	-0.127	-0.127	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.011	0.003	29.686	0.383	0.383	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.030	-0.015	29.457	0.254	0.254	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.064	-0.030	27.623	-0.879	-0.879	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.042	-0.002	30.383	0.385	0.385	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.027	-0.010	33.187	0.543	0.543	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.914	0.963	34.781	16.914	16.914	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.841	-0.921	37.511	-15.454	-15.454	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.030	-0.016	40.072	0.418	0.418	0.000	0.000	0.000	0.000
187	A	188	TYR	0	-0.096	-0.061	39.302	0.218	0.218	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.003	-0.002	41.565	0.409	0.409	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.019	0.004	44.601	-0.259	-0.259	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.061	0.041	46.957	0.121	0.121	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.021	-0.011	49.639	0.194	0.194	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.002	0.001	45.130	0.077	0.077	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.882	-0.940	49.783	-12.519	-12.519	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.092	-0.059	52.049	0.117	0.117	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.049	-0.019	52.066	0.234	0.234	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.022	0.007	52.739	0.210	0.210	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.979	-0.992	52.200	-11.805	-11.805	0.000	0.000	0.000	0.000
198	A	199	ASP	0	-0.108	-0.069	53.777	0.219	0.219	0.000	0.000	0.000	0.000
199	A	200	LYS	0	0.059	0.019	53.335	-0.244	-0.244	0.000	0.000	0.000	0.000
200	A	201	MET	0	0.001	0.021	47.050	0.202	0.202	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.010	0.001	50.545	-0.191	-0.191	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.012	-0.009	44.342	0.146	0.146	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.053	-0.035	48.890	0.020	0.020	0.000	0.000	0.000	0.000
204	A	205	THR	-1	-0.634	-0.772	47.002	-13.458	-13.458	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.044	-0.028	47.950	0.323	0.323	0.000	0.000	0.000	0.000
206	A	207	HIS	0	-0.102	-0.080	48.895	0.019	0.019	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.720	0.832	50.305	11.776	11.776	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.824	0.933	50.670	10.875	10.875	0.000	0.000	0.000	0.000
209	A	210	GLU	0	-0.028	0.000	47.451	0.205	0.205	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.075	-0.046	51.572	0.228	0.228	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.026	0.015	52.129	0.251	0.251	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.026	-0.016	54.727	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.848	-0.911	55.955	-11.247	-11.247	0.000	0.000	0.000	0.000
214	A	215	PRO	0	-0.059	-0.002	55.466	0.177	0.177	0.000	0.000	0.000	0.000
215	A	216	MET	0	0.011	-0.023	55.935	-0.238	-0.238	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.762	-0.848	57.159	-10.528	-10.528	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.035	-0.060	59.899	0.200	0.200	0.000	0.000	0.000	0.000
218	A	219	MET	0	0.050	0.047	54.498	0.098	0.098	0.000	0.000	0.000	0.000
219	A	220	PHE	0	0.028	0.015	54.154	0.105	0.105	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.800	0.915	58.631	9.851	9.851	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.021	0.012	59.301	0.115	0.115	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.021	0.010	54.870	0.063	0.063	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.790	0.863	58.997	9.864	9.864	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.811	0.908	61.947	9.797	9.797	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.031	0.018	58.198	0.092	0.092	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.022	-0.017	58.882	0.020	0.020	0.000	0.000	0.000	0.000
227	A	228	GLY	0	-0.046	-0.016	61.482	0.060	0.060	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.838	-0.871	64.640	-9.548	-9.548	0.000	0.000	0.000	0.000
229	A	230	PHE	0	0.015	0.004	61.140	0.065	0.065	0.000	0.000	0.000	0.000
230	A	231	GLU	0	-0.012	-0.006	61.560	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	232	ASP	0	-0.002	-0.009	58.555	-0.083	-0.083	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.042	0.043	56.074	-0.213	-0.213	0.000	0.000	0.000	0.000
233	A	234	GLN	0	-0.044	-0.006	55.049	0.201	0.201	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.011	0.028	53.480	-0.188	-0.188	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.011	-0.011	48.900	0.083	0.083	0.000	0.000	0.000	0.000
236	A	237	TYR	-1	-0.836	-0.942	50.220	-12.134	-12.134	0.000	0.000	0.000	0.000
237	A	238	PRO	0	-0.013	0.000	45.905	0.115	0.115	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.009	-0.012	47.156	-0.196	-0.196	0.000	0.000	0.000	0.000
239	A	240	HIS	0	-0.040	-0.053	48.084	0.316	0.316	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.039	-0.010	47.953	-0.202	-0.202	0.000	0.000	0.000	0.000
241	A	242	ASN	0	0.034	0.014	50.831	0.244	0.244	0.000	0.000	0.000	0.000
242	A	243	PRO	0	-0.034	-0.047	53.321	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.109	0.074	53.195	0.202	0.202	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.082	0.046	53.171	0.169	0.169	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.911	0.965	55.212	10.195	10.195	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.852	-0.940	58.541	-10.107	-10.107	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.073	0.039	56.105	0.175	0.175	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.014	0.000	58.035	0.082	0.082	0.000	0.000	0.000	0.000
249	A	250	HIS	0	-0.117	-0.063	59.341	0.205	0.205	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.819	0.907	60.394	10.253	10.253	0.000	0.000	0.000	0.000
251	A	252	HIS	0	0.039	0.015	57.069	0.046	0.046	0.000	0.000	0.000	0.000
252	A	253	PHE	0	-0.028	0.009	54.799	0.081	0.081	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.004	0.019	59.246	-0.065	-0.065	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.899	-0.932	62.189	-9.667	-9.667	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.001	-0.002	61.808	0.177	0.177	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.865	-0.926	60.718	-10.261	-10.261	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.787	0.882	58.961	10.394	10.394	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.011	0.001	56.337	-0.159	-0.159	0.000	0.000	0.000	0.000
259	A	260	HIS	1	0.841	0.929	53.390	11.495	11.495	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.055	0.030	52.869	-0.153	-0.153	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.074	-0.029	47.358	0.032	0.032	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.795	-0.882	46.739	-12.730	-12.730	0.000	0.000	0.000	0.000
263	A	264	PRO	0	-0.067	-0.030	44.316	-0.154	-0.154	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.022	0.027	42.177	-0.144	-0.144	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.818	-0.886	36.002	-17.368	-17.368	0.000	0.000	0.000	0.000
266	A	267	VAL	0	0.053	0.008	33.944	0.072	0.072	0.000	0.000	0.000	0.000
267	A	268	ILE	0	0.019	0.018	33.105	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.806	-0.878	36.177	-15.516	-15.516	0.000	0.000	0.000	0.000
269	A	270	PHE	0	0.013	-0.003	39.298	0.254	0.254	0.000	0.000	0.000	0.000
270	A	271	HIS	0	0.025	-0.002	34.382	0.147	0.147	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.039	-0.028	37.137	0.146	0.146	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.010	-0.010	40.590	0.371	0.371	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.036	0.017	40.883	0.289	0.289	0.000	0.000	0.000	0.000
274	A	275	ALA	0	0.004	0.017	40.088	0.216	0.216	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.828	0.890	42.176	14.491	14.491	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.066	-0.019	45.309	0.385	0.385	0.000	0.000	0.000	0.000
277	A	278	HIS	0	-0.024	-0.011	47.265	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.044	0.000	47.996	-0.125	-0.125	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.005	0.006	44.448	0.056	0.056	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.016	0.000	47.977	0.064	0.064	0.000	0.000	0.000	0.000
281	A	282	THR	0	-0.074	-0.085	44.158	-0.234	-0.234	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.847	-0.919	47.321	-12.718	-12.718	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.049	-0.011	42.451	-0.265	-0.265	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.073	0.030	40.646	0.026	0.026	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.010	-0.002	36.845	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	287	VAL	0	0.084	0.031	37.412	-0.226	-0.226	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.049	-0.051	39.547	0.006	0.006	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.861	-0.910	34.250	-17.708	-17.708	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.925	-0.955	34.651	-17.513	-17.513	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.014	-0.002	36.771	-0.062	-0.062	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.033	0.018	39.103	0.099	0.099	0.000	0.000	0.000	0.000
292	A	293	SER	0	0.012	0.010	36.082	0.008	0.008	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.096	-0.034	37.347	-0.177	-0.177	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.051	0.034	40.105	0.284	0.284	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.782	0.914	42.916	14.509	14.509	0.000	0.000	0.000	0.000
296	A	297	PRO	0	0.023	0.007	44.568	-0.139	-0.139	0.000	0.000	0.000	0.000
297	A	298	VAL	0	0.014	0.000	43.717	0.029	0.029	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.022	-0.010	47.049	0.105	0.105	0.000	0.000	0.000	0.000
299	A	300	VAL	0	0.031	0.019	45.492	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.026	-0.002	48.570	0.271	0.271	0.000	0.000	0.000	0.000
301	A	302	ARG	0	0.066	0.026	44.329	0.111	0.111	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.795	-0.905	50.336	-11.317	-11.317	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.018	-0.009	48.270	0.077	0.077	0.000	0.000	0.000	0.000
304	A	305	THR	0	0.033	0.005	44.535	-0.115	-0.115	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.869	-0.911	39.418	-15.513	-15.513	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.781	0.875	35.743	15.938	15.938	0.000	0.000	0.000	0.000
307	A	308	PRO	0	0.011	0.008	40.864	0.186	0.186	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.780	-0.916	37.355	-15.857	-15.857	0.000	0.000	0.000	0.000
309	A	310	GLY	0	-0.014	0.008	41.298	0.003	0.003	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.020	0.002	42.179	0.185	0.185	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.996	-0.992	43.253	-13.857	-13.857	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.016	-0.008	41.913	0.183	0.183	0.000	0.000	0.000	0.000
313	A	314	GLY	0	-0.041	-0.017	44.006	0.031	0.031	0.000	0.000	0.000	0.000
314	A	315	THR	0	-0.045	-0.041	41.193	0.019	0.019	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.025	-0.007	43.085	-0.043	-0.043	0.000	0.000	0.000	0.000
316	A	317	LYS	0	-0.006	-0.004	46.292	0.179	0.179	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.035	-0.009	48.688	-0.091	-0.091	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.018	-0.007	51.357	0.262	0.262	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.016	0.013	53.097	-0.137	-0.137	0.000	0.000	0.000	0.000
320	A	321	THR	0	-0.024	-0.055	54.746	-0.131	-0.131	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.915	-0.954	57.394	-10.050	-10.050	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.838	-0.924	60.243	-9.785	-9.785	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.844	-0.935	61.737	-9.755	-9.755	0.000	0.000	0.000	0.000
324	A	325	ASN	0	-0.017	-0.001	57.467	-0.197	-0.197	0.000	0.000	0.000	0.000
325	A	326	ILE	0	0.058	0.024	55.923	-0.115	-0.115	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.074	-0.062	57.907	-0.055	-0.055	0.000	0.000	0.000	0.000
327	A	328	GLN	0	-0.006	-0.011	60.149	-0.096	-0.096	0.000	0.000	0.000	0.000
328	A	329	LEU	0	0.003	0.006	55.040	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	330	ALA	0	0.036	0.012	55.637	-0.158	-0.158	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.807	0.904	56.620	9.712	9.712	0.000	0.000	0.000	0.000
331	A	332	GLN	0	-0.050	-0.036	57.361	0.220	0.220	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.027	-0.005	51.787	0.004	0.004	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.030	-0.013	55.734	-0.073	-0.073	0.000	0.000	0.000	0.000
334	A	335	THR	0	-0.087	-0.033	57.991	0.156	0.156	0.000	0.000	0.000	0.000
335	A	336	ASP	-1	-0.854	-0.926	57.771	-10.776	-10.776	0.000	0.000	0.000	0.000
336	A	337	PRO	0	-0.009	-0.019	56.525	-0.219	-0.219	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.940	-0.975	54.642	-11.939	-11.939	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.788	-0.880	53.520	-11.694	-11.694	0.000	0.000	0.000	0.000
339	A	340	TYR	0	0.002	0.007	49.623	-0.232	-0.232	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.935	0.971	50.417	11.968	11.968	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.837	0.907	48.979	11.673	11.673	0.000	0.000	0.000	0.000
342	A	343	MET	0	-0.020	0.006	47.480	-0.299	-0.299	0.000	0.000	0.000	0.000
343	A	344	SER	0	-0.087	-0.041	45.868	-0.272	-0.272	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.067	-0.051	44.843	-0.168	-0.168	0.000	0.000	0.000	0.000
345	A	346	ALA	0	-0.015	0.016	43.774	-0.230	-0.230	0.000	0.000	0.000	0.000
346	A	347	SER	0	-0.016	-0.012	38.365	-0.184	-0.184	0.000	0.000	0.000	0.000
347	A	348	ASN	0	0.005	-0.030	36.340	0.231	0.231	0.000	0.000	0.000	0.000
348	A	349	PRO	0	0.017	0.013	36.144	-0.454	-0.454	0.000	0.000	0.000	0.000
349	A	350	TYR	0	0.019	-0.001	33.934	-0.385	-0.385	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.004	-0.009	31.564	-0.774	-0.774	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.819	-0.893	29.667	-20.191	-20.191	0.000	0.000	0.000	0.000
352	A	353	GLY	0	-0.015	-0.008	29.828	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-0.878	-0.912	25.026	-25.029	-25.029	0.000	0.000	0.000	0.000
354	A	355	ALA	0	-0.022	0.000	25.103	-0.615	-0.615	0.000	0.000	0.000	0.000
355	A	356	SER	0	-0.063	-0.084	21.546	-1.061	-1.061	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.814	0.897	20.031	24.544	24.544	0.000	0.000	0.000	0.000
357	A	358	ARG	1	0.841	0.911	19.265	21.052	21.052	0.000	0.000	0.000	0.000
358	A	359	ILE	0	-0.011	0.003	17.807	-0.952	-0.952	0.000	0.000	0.000	0.000
359	A	360	VAL	0	-0.022	-0.015	14.206	-1.945	-1.945	0.000	0.000	0.000	0.000
360	A	361	GLU	-1	-0.874	-0.940	14.620	-32.789	-32.789	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.813	-0.912	15.780	-31.998	-31.998	0.000	0.000	0.000	0.000
362	A	363	LEU	0	-0.055	-0.015	12.418	-1.785	-1.785	0.000	0.000	0.000	0.000
363	A	364	LEU	0	-0.022	-0.028	10.319	-3.764	-3.764	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.036	0.004	11.688	-2.536	-2.536	0.000	0.000	0.000	0.000
365	A	366	HIS	0	0.011	0.012	12.888	0.279	0.279	0.000	0.000	0.000	0.000
366	A	367	TYR	0	-0.063	-0.040	8.281	-0.853	-0.853	0.000	0.000	0.000	0.000
367	A	368	GLY	0	-0.021	-0.008	8.419	-5.985	-5.985	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.818	0.884	9.456	43.493	43.493	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.856	0.914	13.287	34.230	34.230	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.897	-0.940	16.340	-28.694	-28.694	0.000	0.000	0.000	0.000
372	A	373	GLN	0	-0.029	-0.011	17.709	-0.969	-0.969	0.000	0.000	0.000	0.000
373	A	374	PRO	0	-0.038	-0.008	18.870	0.871	0.871	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.887	-0.937	21.815	-23.006	-23.006	0.000	0.000	0.000	0.000
375	A	376	SER	0	-0.048	-0.027	24.965	-0.432	-0.432	0.000	0.000	0.000	0.000
376	A	377	PHE	0	0.003	-0.005	26.503	0.511	0.511	0.000	0.000	0.000	0.000
377	A	378	THR	-1	-0.978	-0.987	29.123	-17.745	-17.745	0.000	0.000	0.000	0.000

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