FMO DATABASE

FMODB ID: 4377N

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	OptH
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	-5955141.060289
FMO2-HF: Nuclear repulsion	5803261.809065
FMO2-HF: Total energy	-151879.251224
FMO2-MP2: Total energy	-152324.631128

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.
-13.177	-6.676	14.071	-6.263	-14.311	-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 : 0.024 / q_NPA : 0.006

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	0.040	0.024	3.133	-1.746	1.073	0.125	-1.462	-1.482	0.002
4	A	5	ASN	0	-0.018	-0.001	5.455	0.434	0.434	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.829	0.888	5.564	0.674	0.674	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.003	0.016	7.868	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.049	-0.065	2.879	-0.725	0.781	0.163	-0.527	-1.142	-0.004
8	A	9	GLU	-1	-0.910	-0.940	7.942	0.097	0.097	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.000	-0.017	7.082	0.138	0.138	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.015	0.012	9.685	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.000	-0.003	11.019	0.072	0.072	0.000	0.000	0.000	0.000
12	A	13	HIS	0	-0.051	-0.027	12.321	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.035	-0.004	13.860	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.003	-0.020	17.242	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.014	0.022	15.980	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.079	-0.026	16.955	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.075	0.010	12.674	0.050	0.050	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.004	0.004	12.123	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.001	-0.001	14.210	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.032	-0.029	16.604	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.038	0.023	18.720	0.004	0.004	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.019	-0.013	20.413	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.022	-0.009	22.733	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.040	-0.010	24.383	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.855	-0.943	22.929	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.941	-0.974	21.754	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.044	-0.012	20.349	0.013	0.013	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.004	-0.011	19.949	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.002	0.006	14.234	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.078	-0.033	17.609	0.011	0.011	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.035	-0.020	14.881	0.017	0.017	0.000	0.000	0.000	0.000
32	A	33	MET	0	0.085	0.056	18.181	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.028	0.006	18.878	0.024	0.024	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.935	0.966	16.268	-0.214	-0.214	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.067	-0.051	20.004	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.926	-0.959	23.306	0.060	0.060	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.952	-0.979	25.294	0.037	0.037	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.833	-0.891	27.005	0.020	0.020	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.099	-0.064	19.710	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.944	-0.974	22.284	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.937	-0.950	24.296	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.057	-0.049	19.785	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.036	-0.018	14.566	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.002	-0.010	14.657	0.014	0.014	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.916	0.970	12.335	0.112	0.112	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.030	0.027	8.556	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.017	-0.006	8.592	0.022	0.022	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.015	0.001	2.383	-0.364	-0.351	1.891	-0.357	-1.547	0.001
49	A	50	PHE	0	0.008	-0.007	6.510	-0.236	-0.236	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.004	0.006	6.014	0.048	0.048	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.033	-0.022	7.652	0.326	0.326	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.771	-0.903	9.426	-0.778	-0.778	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.957	-0.983	11.186	-0.361	-0.361	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.952	-0.962	6.970	-0.417	-0.417	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.060	-0.021	7.365	0.204	0.204	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.000	-0.017	2.118	-7.665	-6.195	4.619	-2.231	-3.858	-0.026
57	A	58	ILE	0	0.000	0.019	7.049	0.363	0.363	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.017	-0.011	6.688	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.009	-0.007	9.006	0.094	0.094	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.005	-0.014	11.529	0.015	0.015	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.005	-0.023	12.483	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.012	-0.015	14.369	0.031	0.031	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.033	0.026	17.530	0.029	0.029	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.012	0.017	18.310	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.017	0.005	20.200	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.070	-0.014	16.711	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.884	0.975	16.915	0.103	0.103	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.012	-0.004	13.108	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.021	-0.015	10.436	0.064	0.064	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.001	0.002	13.737	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.035	0.025	15.303	0.032	0.032	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.003	-0.005	17.941	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.024	-0.023	21.701	0.012	0.012	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.830	-0.905	19.667	0.069	0.069	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.873	0.937	19.544	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.046	0.027	14.227	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.008	0.017	17.547	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.034	0.018	15.240	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.019	-0.016	17.633	0.014	0.014	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.042	-0.039	18.256	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.045	-0.056	14.835	0.016	0.016	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.005	-0.014	17.988	0.012	0.012	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.044	-0.030	17.555	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.041	0.011	18.629	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.036	-0.019	18.676	0.043	0.043	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.052	0.015	16.655	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.060	-0.020	15.434	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.013	-0.020	14.347	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.907	0.996	11.250	0.237	0.237	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.035	-0.027	7.520	0.188	0.188	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.044	0.027	6.630	-0.240	-0.240	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.024	-0.014	2.061	0.314	-1.248	5.127	-0.810	-2.755	0.003
93	A	94	LYS	1	0.864	0.935	4.535	-0.259	-0.098	-0.001	-0.012	-0.149	0.000
94	A	95	ALA	0	0.031	0.015	5.983	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.035	-0.027	7.152	-0.251	-0.251	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.005	0.001	10.317	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.042	-0.028	9.594	0.140	0.140	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.051	-0.021	7.777	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.003	0.002	2.726	-1.174	0.120	1.749	-0.666	-2.378	-0.008
100	A	101	VAL	0	0.045	0.032	6.974	-0.175	-0.175	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.033	-0.012	5.782	0.121	0.121	0.000	0.000	0.000	0.000
102	A	103	GLN	0	0.026	0.001	7.969	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.025	0.018	10.141	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.812	-0.917	12.688	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.042	-0.022	14.131	0.031	0.031	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.006	0.004	15.235	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.823	0.920	15.833	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.022	0.003	12.231	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.001	0.005	10.037	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.018	-0.020	12.988	0.056	0.056	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.014	0.004	15.812	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.020	-0.007	17.607	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.017	-0.002	21.367	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.037	0.013	23.840	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.003	-0.009	27.254	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.017	-0.004	24.150	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.015	-0.001	21.724	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.068	0.038	21.384	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.078	-0.037	20.888	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.032	0.020	13.299	0.020	0.020	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.854	0.926	17.466	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.003	0.020	13.798	0.025	0.025	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.041	-0.036	16.814	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.866	-0.931	17.196	0.149	0.149	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.834	-0.905	14.015	0.450	0.450	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.064	-0.033	17.084	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.040	-0.048	17.792	0.026	0.026	0.000	0.000	0.000	0.000
128	A	129	ASN	0	0.007	0.005	16.930	0.025	0.025	0.000	0.000	0.000	0.000
129	A	130	ASN	0	0.038	0.049	17.356	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.108	0.043	16.099	0.030	0.030	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.003	-0.020	15.466	0.023	0.023	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.040	-0.028	13.823	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.005	0.027	10.969	0.132	0.132	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.009	-0.010	7.922	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.035	0.011	7.228	0.269	0.269	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.030	0.018	2.878	-1.001	-0.201	0.398	-0.198	-1.000	0.001
137	A	138	THR	0	-0.034	-0.009	6.008	0.096	0.096	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.019	0.004	6.921	-0.156	-0.156	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.022	-0.004	8.262	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.025	-0.021	10.738	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.010	0.004	9.800	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.032	-0.006	11.181	0.099	0.099	0.000	0.000	0.000	0.000
143	A	144	GLN	0	0.013	-0.002	12.255	-0.174	-0.174	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.008	0.005	10.897	0.022	0.022	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.008	0.008	14.847	0.052	0.052	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.014	0.012	16.389	-0.060	-0.060	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.954	0.984	16.556	0.556	0.556	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.021	0.001	18.739	0.029	0.029	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.006	-0.017	21.877	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.053	-0.009	21.214	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.840	-0.912	24.522	-0.166	-0.166	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.047	-0.046	25.631	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.955	0.975	28.116	0.117	0.117	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.022	0.038	31.880	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.900	0.936	33.907	0.138	0.138	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.886	-0.941	37.179	-0.094	-0.094	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.011	0.011	40.415	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.027	0.014	42.314	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.864	0.926	44.515	0.083	0.083	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.007	0.001	48.640	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.059	-0.050	52.107	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.045	0.027	53.639	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.003	0.039	56.699	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.034	0.018	56.522	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.046	-0.024	53.670	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.011	-0.011	48.468	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.881	-0.916	45.488	-0.083	-0.083	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.024	-0.037	45.783	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.032	0.006	42.064	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.033	0.003	37.788	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.004	-0.011	36.645	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.004	0.001	32.952	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.028	-0.013	30.901	0.008	0.008	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.018	-0.003	23.632	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.035	-0.014	26.338	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.040	0.016	22.271	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	TRP	0	-0.013	-0.021	15.998	0.016	0.016	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.044	-0.081	15.478	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.007	0.012	12.997	0.058	0.058	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.010	0.001	14.503	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.050	0.026	11.716	0.045	0.045	0.000	0.000	0.000	0.000
182	A	183	CYS	0	0.009	0.017	14.095	0.070	0.070	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.023	-0.005	12.888	0.062	0.062	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.062	-0.013	13.079	0.046	0.046	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.042	-0.014	18.110	0.031	0.031	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.078	-0.032	20.860	0.013	0.013	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.725	-0.828	23.837	-0.241	-0.241	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.028	0.006	25.453	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.056	-0.026	28.242	0.020	0.020	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.047	-0.014	23.326	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.788	-0.830	24.448	-0.184	-0.184	0.000	0.000	0.000	0.000
192	A	193	LYS	1	1.022	1.001	20.357	0.248	0.248	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.053	0.017	19.880	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.054	-0.093	20.119	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	196	GLN	0	-0.031	-0.019	19.394	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.024	0.008	13.229	-0.034	-0.034	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.899	0.957	15.879	0.151	0.151	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.113	-0.062	18.007	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.039	-0.020	18.337	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.030	0.029	13.081	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.019	-0.032	8.637	-0.088	-0.088	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.008	-0.024	15.430	0.069	0.069	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.018	-0.004	17.900	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.026	0.020	19.788	0.050	0.050	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.816	0.900	21.203	0.260	0.260	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.931	0.971	23.888	0.255	0.255	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.021	-0.008	26.094	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.001	-0.005	29.344	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.013	-0.001	32.092	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	TRP	0	0.016	0.023	35.675	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	GLN	0	0.022	-0.002	39.179	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.939	0.975	41.718	0.077	0.077	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.037	0.028	44.752	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.024	0.009	45.691	0.005	0.005	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.043	0.018	48.112	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.011	-0.011	48.784	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.065	-0.020	51.039	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.004	0.005	53.493	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.011	0.010	56.567	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.034	-0.015	57.983	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.929	0.953	61.954	0.039	0.039	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.002	-0.002	64.799	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	HIS	0	-0.050	-0.017	65.984	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.844	-0.909	63.292	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.947	0.975	60.456	0.042	0.042	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.865	0.919	59.078	0.049	0.049	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.010	0.012	56.969	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.035	-0.014	50.837	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.030	0.021	51.327	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.022	-0.006	44.464	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.927	-0.975	45.605	-0.082	-0.082	0.000	0.000	0.000	0.000
232	A	233	TRP	0	-0.015	-0.007	38.857	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.018	0.011	38.842	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.010	-0.054	36.116	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.879	-0.914	38.644	-0.093	-0.093	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.054	-0.022	34.505	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.805	-0.905	36.681	-0.127	-0.127	0.000	0.000	0.000	0.000
238	A	239	GLN	0	0.036	0.007	32.079	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.982	0.993	32.010	0.102	0.102	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.070	-0.042	32.150	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.021	0.000	31.139	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.042	0.023	26.184	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.008	0.025	26.893	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	245	ASN	0	0.010	-0.006	27.204	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.073	-0.041	24.519	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.023	-0.011	21.055	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.034	0.028	22.585	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.063	-0.013	22.575	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.008	-0.031	26.106	0.014	0.014	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.022	-0.008	28.132	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	252	ASN	0	0.069	0.025	30.923	0.009	0.009	0.000	0.000	0.000	0.000
252	A	253	ILE	0	-0.069	-0.045	33.412	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.727	-0.862	32.395	-0.137	-0.137	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.012	-0.010	32.362	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.037	0.035	29.170	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.082	-0.044	21.558	0.002	0.002	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.903	0.957	27.305	0.163	0.163	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.038	0.011	21.171	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.881	-0.934	25.643	-0.150	-0.150	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.019	-0.012	25.561	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.024	-0.011	24.401	0.015	0.015	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.947	-0.971	27.622	-0.127	-0.127	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.016	-0.014	26.709	0.009	0.009	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.020	-0.005	23.382	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.012	0.018	20.222	0.014	0.014	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.034	0.040	21.029	0.007	0.007	0.000	0.000	0.000	0.000
267	A	268	THR	0	0.039	-0.019	18.172	-0.029	-0.029	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.919	-0.956	18.429	-0.306	-0.306	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.803	-0.873	14.313	-0.437	-0.437	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.019	0.019	12.847	-0.079	-0.079	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.969	0.990	15.300	0.284	0.284	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.010	-0.007	15.346	0.057	0.057	0.000	0.000	0.000	0.000
273	A	274	GLN	0	0.004	0.005	12.892	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.067	-0.040	15.561	0.035	0.035	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.060	-0.032	18.889	0.031	0.031	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.924	-0.965	16.270	-0.380	-0.380	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.922	-0.898	13.532	-0.779	-0.779	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.084	-0.053	18.474	0.031	0.031	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.943	0.975	21.655	0.286	0.286	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.042	-0.014	23.419	0.027	0.027	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.872	-0.917	24.356	-0.178	-0.178	0.000	0.000	0.000	0.000
282	A	283	TYR	0	0.021	0.000	20.003	0.001	0.001	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.032	-0.014	26.626	0.015	0.015	0.000	0.000	0.000	0.000
284	A	285	HIS	0	-0.083	-0.039	29.575	0.006	0.006	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.965	-0.971	32.711	-0.091	-0.091	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.024	-0.038	33.470	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.846	0.935	35.507	0.097	0.097	0.000	0.000	0.000	0.000
288	A	289	ILE	0	0.051	0.044	33.821	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.079	-0.011	34.698	0.009	0.009	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.937	-0.985	36.800	-0.099	-0.099	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.871	0.935	39.849	0.087	0.087	0.000	0.000	0.000	0.000
292	A	293	TYR	0	0.025	0.009	39.284	0.006	0.006	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.032	-0.038	44.822	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.922	-0.926	46.205	-0.074	-0.074	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.012	-0.007	48.233	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	SER	0	0.018	-0.006	50.458	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.941	-0.988	52.448	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.069	-0.011	52.976	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.829	-0.931	56.347	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.003	-0.003	58.715	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.008	0.015	60.577	0.002	0.002	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.086	-0.065	62.444	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.944	-1.000	65.311	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	305	GLN	0	0.090	0.076	64.939	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.049	-0.016	63.969	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	MET	0	0.000	-0.003	57.929	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.005	0.007	57.151	0.001	0.001	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.001	-0.008	53.258	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	ILE	0	0.014	0.008	49.027	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.060	0.034	47.712	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	PHE	0	-0.073	-0.041	42.735	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.053	0.031	40.087	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	THR	0	-0.001	-0.004	34.431	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.043	-0.026	34.984	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	THR	0	0.040	0.003	29.587	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.068	-0.052	30.943	0.006	0.006	0.000	0.000	0.000	0.000
317	A	318	LEU	0	0.025	0.021	25.240	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.811	-0.867	26.459	-0.197	-0.197	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.023	0.015	21.205	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	321	TYR	0	-0.070	-0.089	23.302	0.036	0.036	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.852	0.912	21.994	0.199	0.199	0.000	0.000	0.000	0.000
322	A	323	TYR	0	0.006	-0.021	19.615	0.019	0.019	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.044	0.025	20.153	-0.032	-0.032	0.000	0.000	0.000	0.000
324	A	325	GLY	0	-0.015	0.003	22.239	0.024	0.024	0.000	0.000	0.000	0.000
325	A	326	SER	0	-0.090	-0.049	23.770	0.021	0.021	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.807	-0.890	24.022	-0.311	-0.311	0.000	0.000	0.000	0.000
327	A	328	ILE	0	-0.036	-0.016	25.566	0.025	0.025	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.939	0.985	26.503	0.171	0.171	0.000	0.000	0.000	0.000
329	A	330	ILE	0	-0.049	-0.030	24.313	0.015	0.015	0.000	0.000	0.000	0.000
330	A	331	MET	0	-0.035	0.004	26.265	0.015	0.015	0.000	0.000	0.000	0.000
331	A	332	GLN	0	-0.003	-0.004	28.622	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	333	ILE	0	0.038	0.024	29.832	0.011	0.011	0.000	0.000	0.000	0.000
333	A	334	GLN	0	-0.050	-0.031	31.746	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	335	THR	0	-0.017	0.001	32.861	0.007	0.007	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.011	-0.012	35.414	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.764	-0.879	35.237	-0.125	-0.125	0.000	0.000	0.000	0.000
337	A	338	ASN	0	0.020	0.018	37.500	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.815	-0.891	37.912	-0.093	-0.093	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.143	-0.100	36.284	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	TYR	0	-0.016	-0.033	39.558	0.002	0.002	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.058	-0.027	41.769	0.007	0.007	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.018	0.012	45.104	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	344	THR	0	-0.063	-0.031	48.529	0.002	0.002	0.000	0.000	0.000	0.000
344	A	345	SER	0	0.016	-0.006	50.407	0.002	0.002	0.000	0.000	0.000	0.000
345	A	346	TYR	0	-0.049	-0.027	54.056	0.000	0.000	0.000	0.000	0.000	0.000
346	A	347	PRO	0	0.099	0.019	56.815	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	ASN	0	0.038	0.047	51.191	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	HIS	1	0.917	0.954	55.578	0.048	0.048	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.075	0.046	48.417	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	GLN	0	-0.009	-0.014	52.181	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	ALA	0	0.036	0.012	53.190	0.001	0.001	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.004	-0.009	54.934	0.002	0.002	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.015	0.017	48.808	0.001	0.001	0.000	0.000	0.000	0.000
354	A	355	LEU	0	0.003	0.015	53.279	0.001	0.001	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.017	-0.016	55.318	0.002	0.002	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.108	-0.056	53.496	0.002	0.002	0.000	0.000	0.000	0.000
357	A	358	ASN	0	-0.066	-0.044	52.717	0.001	0.001	0.000	0.000	0.000	0.000
358	A	359	HIS	1	0.920	0.988	54.722	0.043	0.043	0.000	0.000	0.000	0.000
359	A	360	SER	0	0.027	0.025	59.290	0.000	0.000	0.000	0.000	0.000	0.000
360	A	361	TYR	0	-0.004	-0.029	62.423	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.911	-0.950	64.346	-0.030	-0.030	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.838	-0.920	60.931	-0.037	-0.037	0.000	0.000	0.000	0.000
363	A	364	VAL	0	-0.008	-0.016	58.936	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.955	-0.974	60.930	-0.035	-0.035	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.958	-0.969	62.544	-0.037	-0.037	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.060	-0.026	56.698	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	368	THR	0	-0.062	-0.056	57.400	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	369	ASN	0	-0.001	0.004	59.651	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.073	-0.025	59.153	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	PRO	0	0.074	0.034	63.473	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	LYS	1	1.049	1.025	65.955	0.029	0.029	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.042	-0.024	66.869	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	THR	0	0.006	-0.031	63.378	0.000	0.000	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.020	0.024	60.977	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.033	-0.018	62.853	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	LYS	1	0.866	0.928	64.656	0.033	0.033	0.000	0.000	0.000	0.000
377	A	378	LEU	0	0.006	0.005	59.189	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	LYS	1	0.968	0.990	60.050	0.034	0.034	0.000	0.000	0.000	0.000
379	A	380	LYS	1	0.831	0.912	61.051	0.032	0.032	0.000	0.000	0.000	0.000
380	A	381	HIS	0	0.022	0.044	58.295	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)