FMO DATABASE

FMODB ID: 53MMZ

Calculation Name: 4JP0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JP0

Chain ID: A

ChEMBL ID:

UniProt ID: Q939S9

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	380
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5958981.624701
FMO2-HF: Nuclear repulsion	5807099.728525
FMO2-HF: Total energy	-151881.896175
FMO2-MP2: Total energy	-152327.173256

3D Structure

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:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-12.057	-3.863	10.795	-6.145	-12.844	-0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.008

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	THR	0	0.037	0.022	3.157	-1.893	0.939	0.108	-1.468	-1.472	0.003
4	A	5	ASN	0	-0.020	-0.006	5.480	0.430	0.430	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.842	0.899	5.729	0.742	0.742	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.003	0.020	7.869	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.050	-0.064	2.833	-0.882	0.738	0.195	-0.591	-1.223	-0.004
8	A	9	GLU	-1	-0.897	-0.942	8.198	0.063	0.063	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.006	-0.009	6.795	0.126	0.126	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.013	0.013	9.394	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.002	-0.008	10.979	0.072	0.072	0.000	0.000	0.000	0.000
12	A	13	HIS	0	-0.055	-0.031	12.394	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.023	0.002	13.967	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.001	-0.020	17.092	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.017	0.025	16.155	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.074	-0.026	17.146	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.049	0.002	13.111	0.053	0.053	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.008	0.010	11.948	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.004	-0.001	14.016	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.023	-0.020	16.480	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.036	0.021	18.701	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.004	-0.012	20.426	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.012	-0.008	22.738	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.039	-0.009	24.462	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.806	-0.928	23.129	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.876	-0.933	21.955	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.026	-0.002	20.554	0.013	0.013	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.007	-0.007	20.081	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.000	0.006	14.160	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.056	-0.025	17.617	0.010	0.010	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.033	-0.017	14.893	0.015	0.015	0.000	0.000	0.000	0.000
32	A	33	MET	0	0.059	0.043	17.914	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.030	0.002	18.669	0.020	0.020	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.934	0.961	15.842	-0.199	-0.199	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.061	-0.043	20.197	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.916	-0.959	23.376	0.053	0.053	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.949	-0.975	25.293	0.036	0.036	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.857	-0.910	26.935	0.012	0.012	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.084	-0.056	19.641	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.942	-0.972	22.132	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.928	-0.952	24.236	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.077	-0.051	19.738	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.025	-0.009	14.711	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.004	-0.006	14.626	0.015	0.015	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.900	0.958	12.198	0.099	0.099	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.030	0.022	8.606	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.017	-0.007	8.727	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.005	0.006	2.603	-0.646	0.013	0.709	-0.221	-1.147	0.001
49	A	50	PHE	0	0.014	-0.008	6.898	-0.224	-0.224	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.004	0.003	5.949	0.040	0.040	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.040	-0.017	7.619	0.285	0.285	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.750	-0.884	9.396	-0.701	-0.701	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.955	-0.977	11.170	-0.327	-0.327	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.958	-0.966	6.928	-0.444	-0.444	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.033	-0.005	7.451	0.220	0.220	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.001	-0.020	2.079	-4.625	-3.908	4.875	-2.423	-3.170	-0.027
57	A	58	ILE	0	0.004	0.020	7.441	0.334	0.334	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.015	-0.006	6.970	-0.152	-0.152	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.010	-0.006	9.355	0.100	0.100	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.013	0.001	11.722	0.010	0.010	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.004	-0.029	12.562	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.017	-0.021	14.486	0.032	0.032	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.029	0.026	17.591	0.029	0.029	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.038	-0.004	18.481	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.017	0.002	20.436	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.080	-0.014	16.949	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.815	0.931	17.254	0.090	0.090	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.002	-0.012	13.505	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.028	-0.019	10.201	0.065	0.065	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.006	-0.004	14.013	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.028	0.029	15.236	0.030	0.030	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.004	-0.013	17.900	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.006	-0.014	21.649	0.011	0.011	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.815	-0.885	19.772	0.067	0.067	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.859	0.927	19.726	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.046	0.020	14.265	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.000	0.018	17.688	0.011	0.011	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.030	0.021	15.466	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.035	-0.026	17.948	0.017	0.017	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.002	-0.014	18.621	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.054	-0.049	15.127	0.018	0.018	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.007	-0.010	18.269	0.017	0.017	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.048	-0.021	17.938	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.062	0.019	18.984	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.074	-0.038	19.022	0.045	0.045	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.026	-0.021	16.933	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.053	-0.022	15.648	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.009	-0.023	14.461	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.809	0.925	11.511	0.200	0.200	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.044	-0.033	7.740	0.182	0.182	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.052	0.032	6.854	-0.193	-0.193	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.021	-0.014	2.296	-0.573	-0.407	2.392	-0.500	-2.058	0.002
93	A	94	LYS	1	0.845	0.910	4.595	-0.126	0.017	-0.001	-0.009	-0.133	0.000
94	A	95	ALA	0	0.019	0.009	5.836	-0.124	-0.124	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.035	-0.030	7.005	-0.259	-0.259	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.002	0.004	10.212	-0.089	-0.089	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.034	-0.021	9.317	0.124	0.124	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.062	-0.040	7.723	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.002	0.005	2.715	-2.122	-0.456	1.316	-0.689	-2.293	-0.008
100	A	101	VAL	0	0.032	0.024	6.608	-0.184	-0.184	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.033	-0.010	5.840	0.121	0.121	0.000	0.000	0.000	0.000
102	A	103	GLN	0	0.025	0.009	8.096	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.047	0.023	10.149	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.711	-0.820	12.689	-0.107	-0.107	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.045	-0.024	14.285	0.030	0.030	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.014	0.010	15.281	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.796	0.909	15.963	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.015	-0.002	12.266	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.003	0.005	10.187	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.019	-0.014	13.042	0.055	0.055	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.012	0.003	15.745	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.020	-0.004	17.451	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.025	-0.001	21.198	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.034	0.014	23.620	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.005	-0.012	27.035	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.012	-0.004	24.100	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.024	-0.003	21.518	0.010	0.010	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.075	0.040	21.204	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.078	-0.038	20.779	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.036	0.027	13.285	0.020	0.020	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.861	0.921	17.475	-0.104	-0.104	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.013	0.028	14.018	0.025	0.025	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.047	-0.044	16.926	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.845	-0.920	17.312	0.147	0.147	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.820	-0.888	13.295	0.456	0.456	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.048	-0.039	17.109	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.060	-0.051	17.667	0.021	0.021	0.000	0.000	0.000	0.000
128	A	129	ASN	0	0.008	0.001	16.945	0.041	0.041	0.000	0.000	0.000	0.000
129	A	130	ASN	0	0.048	0.050	17.111	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.101	0.044	15.807	0.029	0.029	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.021	-0.026	15.136	0.019	0.019	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.037	-0.024	13.682	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.011	0.034	10.646	0.134	0.134	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.007	-0.008	7.671	-0.107	-0.107	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.030	0.016	7.320	0.256	0.256	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.047	0.030	2.545	-0.775	-0.384	1.201	-0.244	-1.348	0.002
137	A	138	THR	0	-0.035	-0.012	6.131	0.100	0.100	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.012	0.006	6.794	-0.155	-0.155	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.030	-0.017	8.209	0.013	0.013	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.026	-0.015	10.755	0.012	0.012	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.001	0.008	9.897	-0.067	-0.067	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.023	-0.004	11.201	0.097	0.097	0.000	0.000	0.000	0.000
143	A	144	GLN	0	0.016	0.005	12.282	-0.179	-0.179	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.003	0.004	10.734	0.023	0.023	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.011	0.009	14.880	0.052	0.052	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.007	0.006	16.468	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.882	0.955	16.393	0.568	0.568	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.017	0.001	18.807	0.027	0.027	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.001	-0.015	21.936	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.050	-0.010	21.267	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.821	-0.894	24.582	-0.154	-0.154	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.040	-0.045	25.609	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.952	0.976	28.168	0.113	0.113	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.022	0.042	31.934	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.862	0.917	33.884	0.144	0.144	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.846	-0.920	37.243	-0.088	-0.088	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.013	0.014	40.478	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.023	0.007	42.386	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.826	0.905	44.238	0.081	0.081	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.007	-0.006	48.710	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.018	-0.011	52.179	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.019	-0.022	53.707	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.001	0.029	57.203	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.016	0.008	56.600	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.051	-0.016	53.925	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.002	0.002	48.583	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.880	-0.918	45.588	-0.080	-0.080	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.018	-0.043	45.961	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.040	0.013	42.152	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.021	0.005	37.588	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.004	-0.010	36.791	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.004	-0.001	32.973	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.030	-0.024	30.980	0.008	0.008	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.008	0.000	23.854	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.018	-0.004	26.414	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.061	0.031	22.347	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	TRP	0	0.003	-0.013	15.994	0.016	0.016	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.023	-0.007	15.698	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.004	0.007	13.225	0.052	0.052	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.012	0.001	14.445	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.056	0.032	11.788	0.046	0.046	0.000	0.000	0.000	0.000
182	A	183	CYS	0	-0.011	0.008	14.233	0.074	0.074	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.014	-0.004	12.932	0.059	0.059	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.052	-0.005	13.098	0.041	0.041	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.054	-0.020	18.216	0.031	0.031	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.077	-0.036	20.981	0.011	0.011	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.695	-0.810	24.009	-0.236	-0.236	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.031	0.007	25.577	0.003	0.003	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.055	-0.021	28.379	0.021	0.021	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.051	-0.021	23.407	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.795	-0.859	24.393	-0.183	-0.183	0.000	0.000	0.000	0.000
192	A	193	LYS	1	1.005	0.996	19.819	0.273	0.273	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.052	0.013	20.094	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.046	-0.064	20.120	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.008	0.010	19.307	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.012	-0.008	13.332	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.912	0.959	15.888	0.148	0.148	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.105	-0.062	18.014	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.038	-0.015	18.379	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.023	0.024	13.097	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.015	-0.031	8.683	-0.089	-0.089	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.016	-0.033	15.532	0.063	0.063	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.012	0.001	18.027	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.023	0.019	19.867	0.048	0.048	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.800	0.892	21.305	0.251	0.251	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.923	0.967	23.988	0.244	0.244	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.033	-0.012	26.189	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.005	-0.002	29.434	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.021	-0.007	32.178	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	211	TRP	0	0.031	0.030	35.758	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	GLN	0	0.013	-0.010	39.263	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.931	0.978	41.808	0.075	0.075	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.038	0.031	44.847	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.042	0.027	45.882	0.005	0.005	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.043	0.015	48.167	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.020	-0.027	48.854	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.069	-0.021	51.131	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.001	-0.001	53.583	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.028	0.020	56.656	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.046	-0.024	58.033	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.857	0.911	62.037	0.038	0.038	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.000	-0.003	64.878	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	HIS	0	-0.052	-0.009	66.035	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.726	-0.835	63.535	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.838	0.899	59.603	0.042	0.042	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.783	0.872	59.197	0.046	0.046	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.007	0.007	56.809	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.035	-0.011	50.897	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.051	0.026	51.443	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.032	-0.008	44.335	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.812	-0.904	45.847	-0.079	-0.079	0.000	0.000	0.000	0.000
232	A	233	TRP	0	-0.035	-0.012	38.884	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.039	0.025	38.782	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.024	-0.068	35.852	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.897	-0.933	38.591	-0.090	-0.090	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.063	-0.023	34.462	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.746	-0.847	36.814	-0.125	-0.125	0.000	0.000	0.000	0.000
238	A	239	GLN	0	0.015	0.010	32.247	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.869	0.925	32.079	0.109	0.109	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.079	-0.079	32.262	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.045	-0.023	31.264	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.058	0.026	26.405	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.000	0.022	26.972	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.030	-0.039	27.308	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.058	-0.023	24.598	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.013	-0.015	21.137	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.021	0.027	22.665	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.046	-0.012	22.385	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.004	-0.024	26.068	0.012	0.012	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.023	-0.003	27.940	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	252	ASN	0	0.071	0.017	30.875	0.006	0.006	0.000	0.000	0.000	0.000
252	A	253	ILE	0	-0.047	-0.030	33.367	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.739	-0.882	32.007	-0.132	-0.132	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.040	-0.025	32.569	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.039	0.041	29.118	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.102	-0.050	21.524	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.850	0.911	27.263	0.159	0.159	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.051	0.015	21.104	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.854	-0.908	25.611	-0.144	-0.144	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.002	0.000	25.612	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.047	-0.017	24.594	0.014	0.014	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.824	-0.889	27.701	-0.123	-0.123	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.026	-0.019	26.793	0.008	0.008	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.001	0.007	23.464	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.021	0.021	20.334	0.014	0.014	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.028	0.028	21.157	0.007	0.007	0.000	0.000	0.000	0.000
267	A	268	THR	0	0.038	-0.015	18.204	-0.029	-0.029	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.826	-0.891	18.395	-0.284	-0.284	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.770	-0.874	14.365	-0.437	-0.437	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.009	0.011	12.866	-0.074	-0.074	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.824	0.900	15.260	0.273	0.273	0.000	0.000	0.000	0.000
272	A	273	THR	0	0.004	-0.014	15.278	0.054	0.054	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.008	-0.002	12.974	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.059	-0.034	15.505	0.029	0.029	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.055	-0.033	18.833	0.031	0.031	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.922	-0.964	16.015	-0.368	-0.368	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.922	-0.946	13.844	-0.707	-0.707	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.099	-0.056	18.552	0.028	0.028	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.881	0.940	21.734	0.288	0.288	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.037	-0.015	23.499	0.025	0.025	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.876	-0.920	24.322	-0.170	-0.170	0.000	0.000	0.000	0.000
282	A	283	TYR	0	0.036	0.007	20.057	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.054	-0.018	26.581	0.014	0.014	0.000	0.000	0.000	0.000
284	A	285	HIS	0	-0.058	-0.024	29.857	0.005	0.005	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.911	-0.953	32.671	-0.085	-0.085	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.044	-0.034	33.433	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.751	0.868	35.472	0.092	0.092	0.000	0.000	0.000	0.000
288	A	289	ILE	0	0.034	0.039	33.795	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.088	-0.017	34.874	0.007	0.007	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.827	-0.913	36.753	-0.096	-0.096	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.824	0.908	39.802	0.082	0.082	0.000	0.000	0.000	0.000
292	A	293	TYR	0	0.001	0.004	39.327	0.005	0.005	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.078	-0.068	44.771	0.002	0.002	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.884	-0.910	45.678	-0.073	-0.073	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.012	-0.008	48.179	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	SER	0	0.007	-0.004	50.310	0.000	0.000	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.851	-0.934	52.480	-0.044	-0.044	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.046	-0.005	52.904	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.810	-0.908	56.426	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.000	-0.009	58.789	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.013	0.016	60.929	0.002	0.002	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.060	-0.044	62.510	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.896	-0.981	65.380	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	305	GLN	0	0.059	0.054	65.155	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.001	0.005	64.100	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	MET	0	-0.072	-0.030	57.344	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	ASN	0	0.005	0.010	57.052	0.001	0.001	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.036	0.001	52.843	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.027	-0.008	49.340	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.065	0.036	47.793	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	PHE	0	-0.066	-0.034	42.823	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.047	0.030	40.176	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	THR	0	-0.002	-0.004	34.541	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.043	-0.026	35.166	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	THR	0	0.032	0.002	29.708	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.049	-0.031	31.034	0.006	0.006	0.000	0.000	0.000	0.000
317	A	318	LEU	0	0.031	0.024	24.885	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.808	-0.881	26.484	-0.186	-0.186	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.023	0.014	21.292	-0.023	-0.023	0.000	0.000	0.000	0.000
320	A	321	TYR	0	-0.038	-0.065	23.433	0.033	0.033	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.836	0.904	22.039	0.190	0.190	0.000	0.000	0.000	0.000
322	A	323	TYR	0	0.004	-0.024	19.549	0.017	0.017	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.031	0.012	20.176	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.003	0.017	22.236	0.024	0.024	0.000	0.000	0.000	0.000
325	A	326	SER	0	-0.084	-0.044	23.796	0.022	0.022	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.806	-0.890	24.216	-0.298	-0.298	0.000	0.000	0.000	0.000
327	A	328	ILE	0	-0.030	-0.014	25.591	0.023	0.023	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.851	0.934	26.603	0.170	0.170	0.000	0.000	0.000	0.000
329	A	330	ILE	0	-0.042	-0.024	24.235	0.014	0.014	0.000	0.000	0.000	0.000
330	A	331	MET	0	-0.031	0.003	26.481	0.015	0.015	0.000	0.000	0.000	0.000
331	A	332	GLN	0	-0.002	-0.005	28.698	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	333	ILE	0	0.057	0.029	29.716	0.010	0.010	0.000	0.000	0.000	0.000
333	A	334	GLN	0	-0.046	-0.027	31.689	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	335	THR	0	0.021	0.023	32.871	0.006	0.006	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.025	-0.019	35.357	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.765	-0.885	35.417	-0.119	-0.119	0.000	0.000	0.000	0.000
337	A	338	ASN	0	0.005	0.014	37.528	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.823	-0.903	38.109	-0.087	-0.087	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.130	-0.083	36.328	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	TYR	0	-0.015	-0.026	39.637	0.002	0.002	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.042	-0.021	42.050	0.006	0.006	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.009	0.007	45.180	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	344	THR	0	-0.025	-0.014	48.667	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.004	-0.017	50.480	0.001	0.001	0.000	0.000	0.000	0.000
345	A	346	TYR	0	-0.043	-0.011	54.130	0.000	0.000	0.000	0.000	0.000	0.000
346	A	347	PRO	0	0.088	0.012	56.887	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	ASN	0	0.038	0.041	51.247	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	HIS	1	0.910	0.950	55.643	0.047	0.047	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.070	0.044	48.319	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	GLN	0	0.002	-0.002	52.278	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	ALA	0	0.034	0.008	53.246	0.001	0.001	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.003	-0.007	55.063	0.002	0.002	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.016	0.017	49.011	0.001	0.001	0.000	0.000	0.000	0.000
354	A	355	LEU	0	-0.002	0.005	53.326	0.001	0.001	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.003	-0.010	55.362	0.002	0.002	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.106	-0.046	53.362	0.002	0.002	0.000	0.000	0.000	0.000
357	A	358	ASN	0	-0.066	-0.045	52.449	0.001	0.001	0.000	0.000	0.000	0.000
358	A	359	HIS	1	0.876	0.967	54.787	0.042	0.042	0.000	0.000	0.000	0.000
359	A	360	SER	0	-0.014	-0.032	59.325	0.000	0.000	0.000	0.000	0.000	0.000
360	A	361	TYR	0	0.000	-0.026	62.464	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.745	-0.858	64.391	-0.030	-0.030	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.768	-0.850	60.976	-0.035	-0.035	0.000	0.000	0.000	0.000
363	A	364	VAL	0	-0.007	-0.010	58.884	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.900	-0.940	60.976	-0.033	-0.033	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.970	-0.979	63.258	-0.036	-0.036	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.052	-0.021	56.774	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	368	THR	0	-0.067	-0.060	57.236	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	369	ASN	0	-0.032	-0.005	59.708	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.044	-0.018	59.282	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	PRO	0	0.055	0.026	63.532	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	LYS	1	0.883	0.920	66.011	0.028	0.028	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.035	-0.019	66.922	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	THR	0	-0.006	-0.030	63.469	0.000	0.000	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.017	0.024	61.003	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.035	-0.020	62.906	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	LYS	1	0.849	0.920	64.710	0.033	0.033	0.000	0.000	0.000	0.000
377	A	378	LEU	0	-0.002	-0.002	59.370	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	LYS	1	0.964	0.986	60.100	0.033	0.033	0.000	0.000	0.000	0.000
379	A	380	LYS	1	0.849	0.923	61.103	0.030	0.030	0.000	0.000	0.000	0.000
380	A	381	HIS	0	0.016	0.040	58.353	0.001	0.001	0.000	0.000	0.000	0.000

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