FMO DATABASE

FMODB ID: 76G2K

Calculation Name: 5JAY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JAY

Chain ID: A

ChEMBL ID:

UniProt ID: Q146K3

Base Structure: X-ray

Registration Date: 2023-09-20

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	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5842533.387101
FMO2-HF: Nuclear repulsion	5700481.438653
FMO2-HF: Total energy	-142051.948448
FMO2-MP2: Total energy	-142470.721273

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:HIS)

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

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.
-1.812	-0.223	-0.013	-0.692	-0.884	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.021

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	0	HIS	0	0.014	0.005	3.807	-2.181	-0.592	-0.013	-0.692	-0.884	0.003
4	A	1	MET	0	-0.038	0.003	6.085	0.937	0.937	0.000	0.000	0.000	0.000
5	A	2	HIS	0	0.126	0.037	9.857	0.073	0.073	0.000	0.000	0.000	0.000
6	A	3	LEU	0	0.015	0.000	11.331	0.169	0.169	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.021	-0.010	9.649	0.204	0.204	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.827	-0.900	11.731	-1.939	-1.939	0.000	0.000	0.000	0.000
9	A	6	THR	0	-0.061	-0.041	14.303	0.192	0.192	0.000	0.000	0.000	0.000
10	A	7	LEU	0	-0.009	0.000	16.270	0.111	0.111	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.002	-0.001	15.211	0.094	0.094	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.824	-0.898	17.308	-0.661	-0.661	0.000	0.000	0.000	0.000
13	A	10	GLY	0	0.044	0.015	19.878	0.075	0.075	0.000	0.000	0.000	0.000
14	A	11	LEU	0	-0.047	-0.034	18.641	0.066	0.066	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.861	0.922	18.608	0.783	0.783	0.000	0.000	0.000	0.000
16	A	13	GLU	-1	-0.808	-0.871	23.105	-0.366	-0.366	0.000	0.000	0.000	0.000
17	A	14	ILE	0	-0.065	-0.030	25.082	0.046	0.046	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.881	-0.940	24.387	-0.370	-0.370	0.000	0.000	0.000	0.000
19	A	16	ALA	0	-0.017	0.002	27.528	0.028	0.028	0.000	0.000	0.000	0.000
20	A	17	ARG	1	0.806	0.871	27.784	0.383	0.383	0.000	0.000	0.000	0.000
21	A	18	GLY	0	0.058	0.042	31.178	0.019	0.019	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.023	-0.011	30.486	0.016	0.016	0.000	0.000	0.000	0.000
23	A	20	ARG	1	0.928	0.973	23.887	0.363	0.363	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.871	0.934	28.452	0.276	0.276	0.000	0.000	0.000	0.000
25	A	22	ARG	1	0.856	0.910	28.321	0.172	0.172	0.000	0.000	0.000	0.000
26	A	23	ARG	1	0.967	0.980	25.252	0.260	0.260	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.772	0.861	30.190	0.153	0.153	0.000	0.000	0.000	0.000
28	A	25	THR	0	0.022	0.005	30.217	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	26	ALA	0	-0.001	0.004	33.122	0.003	0.003	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.845	-0.931	35.793	-0.112	-0.112	0.000	0.000	0.000	0.000
31	A	28	THR	0	-0.028	-0.013	37.743	0.007	0.007	0.000	0.000	0.000	0.000
32	A	29	PRO	0	-0.005	-0.014	40.346	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	30	CYS	0	-0.040	-0.018	41.268	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	31	ALA	0	0.084	0.023	42.683	0.005	0.005	0.000	0.000	0.000	0.000
35	A	32	ALA	0	0.036	0.031	45.429	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	33	HIS	0	-0.063	-0.043	46.711	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	34	MET	0	-0.067	-0.014	39.878	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	35	THR	0	-0.013	0.005	39.716	0.001	0.001	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.010	-0.006	35.646	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	37	ASP	-1	-0.814	-0.889	33.370	-0.161	-0.161	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.001	0.009	35.703	0.002	0.002	0.000	0.000	0.000	0.000
42	A	39	ARG	1	0.840	0.904	38.748	0.114	0.114	0.000	0.000	0.000	0.000
43	A	40	ALA	0	-0.012	0.001	41.182	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.072	-0.039	41.021	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	42	ILE	0	0.042	0.018	44.261	0.003	0.003	0.000	0.000	0.000	0.000
46	A	43	GLY	0	-0.007	-0.007	43.711	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	44	PHE	0	0.012	0.010	44.169	0.005	0.005	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.027	0.000	40.067	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	46	SER	0	-0.025	0.000	41.618	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	47	ASN	0	0.072	0.038	42.087	0.002	0.002	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.789	-0.897	44.600	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	49	TYR	0	0.010	-0.033	46.365	0.003	0.003	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.033	0.019	49.628	0.003	0.003	0.000	0.000	0.000	0.000
54	A	51	GLY	0	-0.017	-0.003	49.367	0.004	0.004	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.022	-0.016	49.347	0.003	0.003	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.014	0.009	43.967	0.002	0.002	0.000	0.000	0.000	0.000
57	A	54	ALA	0	-0.054	-0.017	45.478	0.001	0.001	0.000	0.000	0.000	0.000
58	A	55	HIS	0	-0.015	0.000	46.992	0.003	0.003	0.000	0.000	0.000	0.000
59	A	56	PRO	0	0.047	0.013	49.878	0.000	0.000	0.000	0.000	0.000	0.000
60	A	57	GLN	0	-0.002	-0.011	51.485	0.002	0.002	0.000	0.000	0.000	0.000
61	A	58	LEU	0	0.000	0.009	48.273	0.002	0.002	0.000	0.000	0.000	0.000
62	A	59	ILE	0	0.016	0.008	45.987	0.000	0.000	0.000	0.000	0.000	0.000
63	A	60	ALA	0	-0.017	-0.012	47.734	0.002	0.002	0.000	0.000	0.000	0.000
64	A	61	ALA	0	0.013	0.014	49.763	0.002	0.002	0.000	0.000	0.000	0.000
65	A	62	ILE	0	0.003	0.006	43.214	0.001	0.001	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.008	-0.001	46.071	0.002	0.002	0.000	0.000	0.000	0.000
67	A	64	GLU	-1	-0.884	-0.941	47.120	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	65	GLY	0	0.024	-0.005	47.824	0.002	0.002	0.000	0.000	0.000	0.000
69	A	66	ALA	0	-0.018	-0.006	43.729	0.001	0.001	0.000	0.000	0.000	0.000
70	A	67	GLN	0	-0.032	-0.003	45.450	0.002	0.002	0.000	0.000	0.000	0.000
71	A	68	ARG	1	0.848	0.940	48.034	0.035	0.035	0.000	0.000	0.000	0.000
72	A	69	TYR	0	-0.005	-0.015	46.807	0.003	0.003	0.000	0.000	0.000	0.000
73	A	70	GLY	0	0.034	0.034	43.947	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.010	-0.011	39.043	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	72	GLY	0	0.007	-0.013	38.513	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	73	SER	0	0.025	-0.002	39.437	0.005	0.005	0.000	0.000	0.000	0.000
77	A	74	GLY	0	-0.022	0.014	38.006	0.003	0.003	0.000	0.000	0.000	0.000
78	A	82	HIS	0	-0.010	-0.007	44.648	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.025	-0.039	45.889	0.004	0.004	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.973	0.962	47.593	0.029	0.029	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.002	0.006	48.079	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.029	0.046	43.251	0.002	0.002	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.011	0.011	48.495	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	GLN	0	-0.032	-0.017	51.689	0.002	0.002	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.013	0.008	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.859	-0.940	48.970	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.890	-0.937	52.552	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.850	-0.921	54.431	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.048	-0.046	49.819	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	94	ALA	0	-0.020	-0.001	54.490	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.901	-0.942	56.902	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	96	PHE	0	-0.118	-0.045	55.371	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.002	-0.027	53.888	0.000	0.000	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.007	0.012	57.181	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.027	0.017	58.859	0.001	0.001	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.035	0.007	56.149	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.041	-0.031	59.517	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.831	-0.886	62.660	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	103	ASN	0	-0.018	-0.014	62.946	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.022	0.025	58.372	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.933	0.973	53.455	0.048	0.048	0.000	0.000	0.000	0.000
102	A	106	ALA	0	0.005	-0.011	52.197	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.045	-0.004	48.004	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.003	-0.005	44.015	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.014	-0.007	42.131	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.004	-0.008	37.815	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	111	THR	0	0.009	-0.010	36.166	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.115	0.033	39.630	0.004	0.004	0.000	0.000	0.000	0.000
109	A	113	TYR	0	-0.013	0.006	35.663	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	114	MET	0	-0.022	-0.010	35.927	0.002	0.002	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.039	0.041	39.947	0.004	0.004	0.000	0.000	0.000	0.000
112	A	116	ASN	0	0.039	0.007	41.879	0.008	0.008	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.033	-0.013	37.461	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.005	-0.005	41.571	0.003	0.003	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.033	0.013	43.880	0.005	0.005	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.011	0.005	43.652	0.003	0.003	0.000	0.000	0.000	0.000
117	A	121	THR	0	-0.073	-0.048	41.186	0.003	0.003	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.026	-0.005	44.561	0.003	0.003	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.009	0.001	47.688	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.004	0.010	46.752	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.012	-0.004	46.807	0.000	0.000	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.925	0.943	43.168	0.092	0.092	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.044	0.024	48.510	0.004	0.004	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.029	-0.001	49.503	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	THR	0	0.007	0.007	49.908	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.044	-0.021	46.126	0.003	0.003	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.037	0.009	49.308	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.002	-0.006	46.549	0.002	0.002	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.726	-0.827	48.904	-0.107	-0.107	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.006	-0.013	46.960	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.083	-0.038	45.452	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	136	ASN	0	-0.017	-0.009	44.913	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	HIS	0	-0.111	-0.062	40.319	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.042	0.000	37.024	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.034	-0.006	38.016	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.077	0.041	38.986	0.000	0.000	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.000	0.012	39.224	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.865	-0.949	34.822	-0.185	-0.185	0.000	0.000	0.000	0.000
139	A	143	GLY	0	-0.018	-0.011	38.048	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.056	0.038	40.361	0.005	0.005	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.875	0.945	34.282	0.183	0.183	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.055	-0.043	35.103	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.002	-0.009	39.177	0.006	0.006	0.000	0.000	0.000	0.000
144	A	148	ARG	1	0.732	0.879	39.033	0.132	0.132	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.013	0.023	43.095	0.003	0.003	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.906	-0.942	45.031	-0.113	-0.113	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.015	-0.014	43.657	0.003	0.003	0.000	0.000	0.000	0.000
148	A	152	GLN	0	-0.017	-0.007	46.679	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	ILE	0	-0.027	-0.017	44.855	0.001	0.001	0.000	0.000	0.000	0.000
150	A	154	TYR	0	0.044	0.025	48.718	0.002	0.002	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.003	-0.019	50.879	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	156	HIS	1	0.755	0.840	50.390	0.107	0.107	0.000	0.000	0.000	0.000
153	A	157	CYS	0	-0.036	-0.028	52.061	0.002	0.002	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.847	-0.917	54.944	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.014	-0.016	56.945	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.915	-0.937	59.100	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.028	-0.011	56.524	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.003	-0.011	54.607	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.003	-0.006	57.194	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.051	-0.019	59.854	0.002	0.002	0.000	0.000	0.000	0.000
161	A	165	MET	0	-0.073	-0.041	52.052	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.052	-0.019	56.780	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.907	-0.964	58.670	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.102	-0.025	58.752	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	SER	0	0.000	-0.017	55.510	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.930	-0.960	58.082	-0.066	-0.066	0.000	0.000	0.000	0.000
167	A	171	ALA	0	-0.075	-0.021	54.616	0.002	0.002	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.904	-0.952	56.241	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.040	-0.012	52.946	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.944	0.984	53.950	0.064	0.064	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.009	-0.013	50.293	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.038	0.030	52.051	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.010	-0.013	46.969	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.016	-0.022	49.734	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.770	-0.870	45.967	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	180	THR	0	-0.039	-0.036	49.136	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	VAL	0	0.032	0.026	49.772	0.002	0.002	0.000	0.000	0.000	0.000
178	A	182	PHE	0	0.050	0.032	47.567	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	183	SER	0	0.002	0.000	43.400	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	184	MET	0	-0.016	-0.016	40.151	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.854	-0.930	45.092	-0.123	-0.123	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.001	-0.003	48.782	0.003	0.003	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.786	-0.867	50.915	-0.095	-0.095	0.000	0.000	0.000	0.000
184	A	188	ILE	0	-0.028	-0.029	52.523	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.027	0.015	53.270	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.001	0.006	55.184	0.003	0.003	0.000	0.000	0.000	0.000
187	A	191	LEU	0	0.002	-0.010	54.999	0.001	0.001	0.000	0.000	0.000	0.000
188	A	192	PRO	0	0.031	0.007	58.769	0.001	0.001	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.990	1.010	61.381	0.065	0.065	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.011	-0.009	55.235	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.014	-0.003	59.160	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.935	-0.962	60.820	-0.056	-0.056	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.036	-0.013	59.900	0.001	0.001	0.000	0.000	0.000	0.000
194	A	198	ALA	0	-0.002	-0.005	58.484	0.000	0.000	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.872	-0.907	60.067	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	200	GLN	0	-0.056	-0.016	63.353	0.000	0.000	0.000	0.000	0.000	0.000
197	A	201	HIS	0	-0.020	-0.018	60.586	0.001	0.001	0.000	0.000	0.000	0.000
198	A	202	GLY	0	-0.040	0.001	61.147	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	ALA	0	-0.048	-0.025	56.428	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	204	TRP	0	-0.003	-0.009	53.937	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	LEU	0	0.001	0.005	54.279	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	206	ILE	0	-0.032	-0.016	48.706	0.002	0.002	0.000	0.000	0.000	0.000
203	A	207	VAL	0	0.004	-0.010	51.143	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.838	-0.923	45.144	-0.102	-0.102	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.734	-0.878	48.698	-0.079	-0.079	0.000	0.000	0.000	0.000
206	A	210	ALA	0	-0.074	-0.025	44.996	0.001	0.001	0.000	0.000	0.000	0.000
207	A	211	HIS	0	-0.023	-0.010	43.553	0.002	0.002	0.000	0.000	0.000	0.000
208	A	212	GLY	0	0.058	0.032	48.552	0.001	0.001	0.000	0.000	0.000	0.000
209	A	213	PHE	0	0.028	0.005	50.183	0.004	0.004	0.000	0.000	0.000	0.000
210	A	214	GLY	0	-0.001	0.004	51.518	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.037	-0.041	52.385	0.003	0.003	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.021	0.006	54.887	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.040	0.027	57.293	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	PRO	0	0.016	0.002	60.462	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	GLN	0	0.055	0.039	61.122	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	220	GLY	0	0.010	0.003	57.311	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.843	0.909	56.084	0.047	0.047	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.026	0.022	55.353	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.010	-0.012	54.817	0.002	0.002	0.000	0.000	0.000	0.000
220	A	224	ILE	0	0.029	0.009	55.419	0.002	0.002	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.009	0.007	58.451	0.002	0.002	0.000	0.000	0.000	0.000
222	A	226	GLN	0	-0.016	-0.027	59.132	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.058	-0.014	60.667	0.001	0.001	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.047	-0.014	62.373	0.001	0.001	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.016	-0.001	59.642	0.001	0.001	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.767	0.827	63.088	0.046	0.046	0.000	0.000	0.000	0.000
227	A	231	SER	0	0.003	-0.028	61.764	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	PRO	0	-0.003	-0.002	61.023	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	233	ASN	0	0.006	0.005	59.091	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.033	-0.002	56.881	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	235	ILE	0	-0.028	-0.011	51.260	0.001	0.001	0.000	0.000	0.000	0.000
232	A	236	SER	0	-0.006	0.005	52.763	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.027	0.010	45.943	0.002	0.002	0.000	0.000	0.000	0.000
234	A	238	GLY	0	0.064	0.043	48.146	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	239	THR	0	-0.036	-0.022	42.808	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	240	LEU	0	-0.001	-0.013	44.658	0.002	0.002	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.853	-0.926	40.428	-0.108	-0.108	0.000	0.000	0.000	0.000
238	A	242	LYS	1	0.805	0.911	41.841	0.107	0.107	0.000	0.000	0.000	0.000
239	A	243	ALA	0	0.004	0.008	45.454	0.002	0.002	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.002	-0.003	47.868	0.003	0.003	0.000	0.000	0.000	0.000
241	A	245	GLY	0	0.028	0.036	45.765	0.003	0.003	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.027	-0.012	43.705	0.001	0.001	0.000	0.000	0.000	0.000
243	A	247	SER	0	-0.025	-0.023	40.253	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.031	0.031	41.435	0.005	0.005	0.000	0.000	0.000	0.000
245	A	249	ALA	0	-0.047	-0.028	42.727	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	250	PHE	0	0.028	0.029	44.846	0.003	0.003	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.003	0.007	47.126	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.029	0.017	49.738	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	ALA	0	0.027	-0.002	53.532	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	254	HIS	0	0.120	0.066	55.877	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.876	-0.941	57.020	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	256	THR	0	-0.039	-0.030	56.966	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	VAL	0	0.008	0.007	53.301	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	ILE	0	-0.024	-0.008	51.894	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.828	-0.922	52.101	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	260	TRP	0	0.034	0.007	51.341	0.002	0.002	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.015	-0.020	48.124	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.035	-0.009	47.944	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	263	GLN	0	-0.072	-0.031	48.335	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	ARG	1	0.782	0.906	48.031	0.056	0.056	0.000	0.000	0.000	0.000
261	A	265	ALA	0	0.010	0.018	44.301	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.856	0.937	39.762	0.088	0.088	0.000	0.000	0.000	0.000
263	A	267	PRO	0	0.106	0.034	40.988	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	268	TYR	0	0.008	0.000	36.196	0.002	0.002	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.030	0.005	38.091	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	270	PHE	0	0.042	0.019	39.736	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	271	THR	0	-0.116	-0.062	37.246	0.003	0.003	0.000	0.000	0.000	0.000
268	A	272	THR	0	-0.052	-0.007	35.838	0.000	0.000	0.000	0.000	0.000	0.000
269	A	273	ALA	0	0.051	0.010	37.829	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	SER	0	-0.009	-0.003	38.601	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	VAL	0	0.010	0.001	38.111	0.004	0.004	0.000	0.000	0.000	0.000
272	A	276	PRO	0	0.056	0.016	40.692	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.026	-0.006	43.270	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.010	0.003	42.072	0.000	0.000	0.000	0.000	0.000	0.000
275	A	279	ALA	0	0.035	0.028	44.209	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	280	HIS	0	-0.032	-0.040	46.851	0.001	0.001	0.000	0.000	0.000	0.000
277	A	281	ALA	0	-0.005	-0.008	46.641	0.001	0.001	0.000	0.000	0.000	0.000
278	A	282	VAL	0	0.024	0.010	46.553	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	283	SER	0	0.011	-0.004	49.264	0.000	0.000	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.088	-0.049	51.824	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	SER	0	-0.021	-0.035	50.121	0.001	0.001	0.000	0.000	0.000	0.000
282	A	286	LEU	0	0.023	0.010	52.372	0.000	0.000	0.000	0.000	0.000	0.000
283	A	287	ARG	1	0.936	0.977	54.674	0.044	0.044	0.000	0.000	0.000	0.000
284	A	288	ILE	0	-0.026	-0.001	53.514	0.001	0.001	0.000	0.000	0.000	0.000
285	A	289	ILE	0	-0.030	-0.013	51.775	0.000	0.000	0.000	0.000	0.000	0.000
286	A	290	GLY	0	0.019	0.002	56.279	0.000	0.000	0.000	0.000	0.000	0.000
287	A	291	GLY	0	-0.001	0.014	59.438	0.002	0.002	0.000	0.000	0.000	0.000
288	A	292	GLU	-1	-0.885	-0.956	61.555	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.848	-0.902	56.817	-0.053	-0.053	0.000	0.000	0.000	0.000
290	A	294	GLY	0	0.016	0.009	57.648	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	295	ASP	-1	-0.837	-0.908	58.613	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	296	ALA	0	-0.030	-0.011	61.222	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	297	ARG	1	0.793	0.882	53.508	0.058	0.058	0.000	0.000	0.000	0.000
294	A	298	ARG	1	0.804	0.891	56.894	0.055	0.055	0.000	0.000	0.000	0.000
295	A	299	ALA	0	0.011	0.010	58.458	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	300	HIS	0	-0.046	-0.030	56.678	0.001	0.001	0.000	0.000	0.000	0.000
297	A	301	LEU	0	0.012	0.001	53.254	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	302	GLN	0	-0.015	-0.012	56.950	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	303	GLN	0	-0.017	-0.001	59.530	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	304	LEU	0	-0.043	-0.014	54.436	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	305	ILE	0	-0.022	-0.003	54.981	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	306	GLY	0	-0.015	-0.001	57.097	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	307	ARG	1	0.807	0.886	58.632	0.067	0.067	0.000	0.000	0.000	0.000
304	A	308	THR	0	-0.008	-0.022	52.864	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.850	0.916	55.844	0.074	0.074	0.000	0.000	0.000	0.000
306	A	310	ALA	0	-0.034	-0.018	57.343	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	311	MET	0	0.003	0.019	54.591	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	312	LEU	0	-0.005	-0.009	51.408	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	313	LYS	1	0.923	0.957	54.725	0.076	0.076	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.026	0.007	57.568	0.000	0.000	0.000	0.000	0.000	0.000
311	A	315	THR	0	-0.048	-0.012	52.751	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.004	-0.009	52.886	0.001	0.001	0.000	0.000	0.000	0.000
313	A	317	TRP	0	0.000	0.000	48.508	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	318	LEU	0	0.016	0.016	51.341	0.004	0.004	0.000	0.000	0.000	0.000
315	A	319	PRO	0	-0.010	-0.017	51.176	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	320	VAL	0	-0.016	-0.002	49.213	0.001	0.001	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.883	-0.926	52.396	-0.077	-0.077	0.000	0.000	0.000	0.000
318	A	322	SER	0	0.020	0.011	52.470	0.002	0.002	0.000	0.000	0.000	0.000
319	A	323	HIS	0	0.022	0.004	54.964	0.002	0.002	0.000	0.000	0.000	0.000
320	A	324	THR	0	0.009	-0.001	52.394	0.001	0.001	0.000	0.000	0.000	0.000
321	A	325	ALA	0	0.019	0.008	50.644	0.000	0.000	0.000	0.000	0.000	0.000
322	A	326	VAL	0	-0.031	0.002	47.091	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	327	GLN	0	-0.003	-0.007	49.171	0.002	0.002	0.000	0.000	0.000	0.000
324	A	328	PRO	0	-0.006	-0.002	46.865	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	329	LEU	0	0.018	0.013	47.376	0.004	0.004	0.000	0.000	0.000	0.000
326	A	330	ILE	0	-0.035	-0.025	46.638	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	331	ILE	0	-0.038	-0.017	44.249	0.004	0.004	0.000	0.000	0.000	0.000
328	A	332	GLY	0	0.041	0.020	44.674	0.003	0.003	0.000	0.000	0.000	0.000
329	A	333	ALA	0	-0.001	0.010	40.603	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	334	ASN	0	0.024	0.013	35.275	0.013	0.013	0.000	0.000	0.000	0.000
331	A	335	ASP	-1	-0.858	-0.923	37.418	-0.181	-0.181	0.000	0.000	0.000	0.000
332	A	336	ALA	0	0.068	0.023	38.341	0.004	0.004	0.000	0.000	0.000	0.000
333	A	337	THR	0	-0.017	-0.031	40.025	0.008	0.008	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.077	-0.049	34.342	0.002	0.002	0.000	0.000	0.000	0.000
335	A	339	GLU	-1	-0.944	-0.953	38.465	-0.141	-0.141	0.000	0.000	0.000	0.000
336	A	340	ILE	0	0.026	0.006	40.496	0.006	0.006	0.000	0.000	0.000	0.000
337	A	341	ALA	0	0.026	0.007	39.541	0.005	0.005	0.000	0.000	0.000	0.000
338	A	342	ALA	0	-0.008	0.003	38.225	0.003	0.003	0.000	0.000	0.000	0.000
339	A	343	THR	0	-0.046	-0.025	40.003	0.006	0.006	0.000	0.000	0.000	0.000
340	A	344	LEU	0	0.019	0.013	43.547	0.006	0.006	0.000	0.000	0.000	0.000
341	A	345	ASP	-1	-0.743	-0.845	38.987	-0.142	-0.142	0.000	0.000	0.000	0.000
342	A	346	ARG	1	0.892	0.949	39.760	0.136	0.136	0.000	0.000	0.000	0.000
343	A	347	ALA	0	0.000	0.030	42.806	0.005	0.005	0.000	0.000	0.000	0.000
344	A	348	GLY	0	-0.053	-0.027	43.957	0.005	0.005	0.000	0.000	0.000	0.000
345	A	349	LEU	0	-0.022	-0.006	44.484	0.003	0.003	0.000	0.000	0.000	0.000
346	A	350	TRP	0	0.025	0.018	36.792	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	351	VAL	0	0.037	0.009	42.009	0.003	0.003	0.000	0.000	0.000	0.000
348	A	352	PRO	0	-0.062	-0.021	38.770	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	353	ALA	0	0.063	0.040	37.761	0.005	0.005	0.000	0.000	0.000	0.000
350	A	354	ILE	0	-0.062	-0.044	37.584	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	355	ARG	1	0.844	0.915	32.666	0.223	0.223	0.000	0.000	0.000	0.000
352	A	356	PRO	0	0.015	0.033	36.916	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	357	PRO	0	-0.034	-0.041	33.883	-0.014	-0.014	0.000	0.000	0.000	0.000
354	A	358	THR	0	-0.030	-0.015	36.626	0.004	0.004	0.000	0.000	0.000	0.000
355	A	359	VAL	0	0.021	0.024	38.498	0.009	0.009	0.000	0.000	0.000	0.000
356	A	360	PRO	0	0.073	0.028	40.556	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	361	THR	0	0.027	-0.002	40.224	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	362	GLY	0	0.008	0.015	41.769	0.007	0.007	0.000	0.000	0.000	0.000
359	A	363	THR	0	-0.014	-0.008	43.247	0.008	0.008	0.000	0.000	0.000	0.000
360	A	364	SER	0	0.007	-0.007	39.310	0.000	0.000	0.000	0.000	0.000	0.000
361	A	365	ARG	1	0.846	0.927	41.851	0.141	0.141	0.000	0.000	0.000	0.000
362	A	366	LEU	0	0.022	0.020	42.229	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	367	ARG	1	0.815	0.893	42.567	0.126	0.126	0.000	0.000	0.000	0.000
364	A	368	ILE	0	0.016	0.013	44.353	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	369	SER	0	-0.056	-0.029	45.381	0.003	0.003	0.000	0.000	0.000	0.000
366	A	370	LEU	0	-0.016	-0.011	47.295	0.001	0.001	0.000	0.000	0.000	0.000
367	A	371	SER	0	0.021	-0.011	48.798	0.000	0.000	0.000	0.000	0.000	0.000
368	A	372	ALA	0	-0.033	-0.014	50.867	0.002	0.002	0.000	0.000	0.000	0.000
369	A	373	ALA	0	-0.016	-0.012	50.292	0.003	0.003	0.000	0.000	0.000	0.000
370	A	374	HIS	0	-0.035	-0.004	47.971	0.003	0.003	0.000	0.000	0.000	0.000
371	A	375	SER	0	0.028	0.018	52.879	0.003	0.003	0.000	0.000	0.000	0.000
372	A	376	GLN	0	0.084	0.013	55.656	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	377	ALA	0	0.032	0.030	56.451	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	378	ASP	-1	-0.797	-0.898	51.753	-0.076	-0.076	0.000	0.000	0.000	0.000
375	A	379	LEU	0	-0.020	-0.013	52.734	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	380	ASP	-1	-0.816	-0.884	54.669	-0.065	-0.065	0.000	0.000	0.000	0.000
377	A	381	ARG	1	0.906	0.962	49.948	0.076	0.076	0.000	0.000	0.000	0.000
378	A	382	LEU	0	0.004	-0.002	48.731	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	383	GLU	-1	-0.867	-0.950	51.419	-0.073	-0.073	0.000	0.000	0.000	0.000
380	A	384	ALA	0	0.025	0.025	53.577	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	385	GLY	0	-0.039	-0.012	49.747	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	386	LEU	0	-0.030	-0.030	49.245	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	387	GLN	0	-0.026	-0.023	51.416	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	388	GLN	0	-0.121	-0.065	51.220	0.001	0.001	0.000	0.000	0.000	0.000
385	A	389	LEU	0	-0.044	0.006	46.057	-0.003	-0.003	0.000	0.000	0.000	0.000

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