FMO DATABASE

FMODB ID: 2N2JR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5843314.549901
FMO2-HF: Nuclear repulsion	5701261.956483
FMO2-HF: Total energy	-142052.593418
FMO2-MP2: Total energy	-142471.392634

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.
-1.84	-0.255	-0.013	-0.686	-0.887	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 : -0.032 / q_NPA : -0.026

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	0.003	-0.006	3.807	-2.189	-0.604	-0.013	-0.686	-0.887	0.003
4	A	1	MET	0	-0.041	-0.006	6.098	0.954	0.954	0.000	0.000	0.000	0.000
5	A	2	HIS	0	0.123	0.042	9.858	0.080	0.080	0.000	0.000	0.000	0.000
6	A	3	LEU	0	0.015	0.004	11.363	0.173	0.173	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.026	-0.013	9.615	0.205	0.205	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.812	-0.896	11.502	-2.019	-2.019	0.000	0.000	0.000	0.000
9	A	6	THR	0	-0.052	-0.029	14.295	0.190	0.190	0.000	0.000	0.000	0.000
10	A	7	LEU	0	-0.003	0.003	16.103	0.108	0.108	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.005	-0.002	15.212	0.095	0.095	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.821	-0.902	17.329	-0.647	-0.647	0.000	0.000	0.000	0.000
13	A	10	GLY	0	0.045	0.019	19.874	0.075	0.075	0.000	0.000	0.000	0.000
14	A	11	LEU	0	-0.043	-0.031	18.702	0.065	0.065	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.851	0.912	18.611	0.773	0.773	0.000	0.000	0.000	0.000
16	A	13	GLU	-1	-0.798	-0.864	23.125	-0.363	-0.363	0.000	0.000	0.000	0.000
17	A	14	ILE	0	-0.061	-0.028	24.785	0.045	0.045	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.844	-0.892	24.511	-0.364	-0.364	0.000	0.000	0.000	0.000
19	A	16	ALA	0	-0.012	0.006	27.536	0.028	0.028	0.000	0.000	0.000	0.000
20	A	17	ARG	1	0.810	0.873	27.818	0.378	0.378	0.000	0.000	0.000	0.000
21	A	18	GLY	0	0.058	0.043	31.177	0.019	0.019	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.024	-0.010	30.462	0.016	0.016	0.000	0.000	0.000	0.000
23	A	20	ARG	1	0.878	0.919	23.577	0.372	0.372	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.865	0.927	28.434	0.274	0.274	0.000	0.000	0.000	0.000
25	A	22	ARG	1	0.861	0.903	28.291	0.170	0.170	0.000	0.000	0.000	0.000
26	A	23	ARG	1	0.943	0.970	25.225	0.266	0.266	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.768	0.848	30.134	0.153	0.153	0.000	0.000	0.000	0.000
28	A	25	THR	0	0.018	0.004	30.347	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	26	ALA	0	-0.004	0.002	33.148	0.003	0.003	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.834	-0.930	35.895	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	28	THR	0	-0.017	-0.004	37.768	0.007	0.007	0.000	0.000	0.000	0.000
32	A	29	PRO	0	0.001	-0.014	40.368	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	30	CYS	0	-0.036	-0.023	41.256	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	31	ALA	0	0.051	0.010	42.703	0.005	0.005	0.000	0.000	0.000	0.000
35	A	32	ALA	0	0.042	0.029	45.452	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	33	HIS	0	-0.058	-0.042	46.648	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	34	MET	0	-0.077	-0.008	39.965	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	35	THR	0	-0.019	0.002	39.845	0.001	0.001	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.005	-0.002	35.618	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	37	ASP	-1	-0.816	-0.883	33.106	-0.162	-0.162	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.001	0.009	35.633	0.003	0.003	0.000	0.000	0.000	0.000
42	A	39	ARG	1	0.794	0.878	38.672	0.114	0.114	0.000	0.000	0.000	0.000
43	A	40	ALA	0	-0.004	0.001	41.113	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.068	-0.036	40.934	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	42	ILE	0	0.035	0.017	44.201	0.003	0.003	0.000	0.000	0.000	0.000
46	A	43	GLY	0	-0.010	-0.007	43.652	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	44	PHE	0	0.013	0.006	44.125	0.005	0.005	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.027	0.000	40.041	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	46	SER	0	-0.010	0.007	41.640	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	47	ASN	0	0.045	0.028	41.654	0.003	0.003	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.764	-0.881	44.617	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	49	TYR	0	0.017	-0.003	46.381	0.003	0.003	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.042	0.028	49.644	0.003	0.003	0.000	0.000	0.000	0.000
54	A	51	GLY	0	-0.006	0.006	49.375	0.004	0.004	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.022	-0.022	49.326	0.003	0.003	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.018	0.013	43.975	0.002	0.002	0.000	0.000	0.000	0.000
57	A	54	ALA	0	-0.049	-0.017	45.490	0.001	0.001	0.000	0.000	0.000	0.000
58	A	55	HIS	0	-0.021	-0.007	47.007	0.003	0.003	0.000	0.000	0.000	0.000
59	A	56	PRO	0	0.042	0.012	49.890	0.000	0.000	0.000	0.000	0.000	0.000
60	A	57	GLN	0	0.001	-0.011	51.495	0.003	0.003	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.002	0.010	48.305	0.002	0.002	0.000	0.000	0.000	0.000
62	A	59	ILE	0	0.011	0.005	45.988	0.000	0.000	0.000	0.000	0.000	0.000
63	A	60	ALA	0	-0.017	-0.010	47.740	0.002	0.002	0.000	0.000	0.000	0.000
64	A	61	ALA	0	0.012	0.012	49.822	0.002	0.002	0.000	0.000	0.000	0.000
65	A	62	ILE	0	0.001	0.005	43.237	0.001	0.001	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.008	-0.001	46.072	0.002	0.002	0.000	0.000	0.000	0.000
67	A	64	GLU	-1	-0.824	-0.891	47.123	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	65	GLY	0	0.026	-0.004	47.822	0.002	0.002	0.000	0.000	0.000	0.000
69	A	66	ALA	0	-0.019	-0.005	43.722	0.001	0.001	0.000	0.000	0.000	0.000
70	A	67	GLN	0	-0.060	-0.021	45.447	0.003	0.003	0.000	0.000	0.000	0.000
71	A	68	ARG	1	0.770	0.884	48.030	0.037	0.037	0.000	0.000	0.000	0.000
72	A	69	TYR	0	-0.007	-0.016	46.834	0.003	0.003	0.000	0.000	0.000	0.000
73	A	70	GLY	0	0.034	0.037	43.937	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.013	-0.012	39.041	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	72	GLY	0	0.009	-0.012	38.503	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	73	SER	0	0.024	-0.002	39.427	0.005	0.005	0.000	0.000	0.000	0.000
77	A	74	GLY	0	-0.017	0.015	38.074	0.003	0.003	0.000	0.000	0.000	0.000
78	A	82	HIS	0	-0.033	-0.037	44.558	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.039	-0.036	45.841	0.004	0.004	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.985	0.967	47.580	0.031	0.031	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.001	0.005	48.041	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.010	0.030	43.253	0.002	0.002	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.022	0.018	48.487	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	GLN	0	-0.039	-0.023	51.679	0.002	0.002	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.012	0.005	47.971	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.813	-0.902	49.040	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.889	-0.939	52.544	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.850	-0.904	54.391	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.054	-0.048	49.827	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	94	ALA	0	-0.018	-0.002	54.488	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.899	-0.941	56.898	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	96	PHE	0	-0.115	-0.044	55.374	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.018	-0.016	53.827	0.000	0.000	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.005	0.012	57.182	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.017	0.010	58.857	0.001	0.001	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.039	-0.011	56.211	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.043	-0.029	59.539	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.800	-0.872	62.655	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	103	ASN	0	-0.058	-0.047	62.789	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.014	0.021	58.432	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.867	0.924	53.707	0.049	0.049	0.000	0.000	0.000	0.000
102	A	106	ALA	0	0.001	-0.014	52.283	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.038	0.002	48.004	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.001	-0.017	43.497	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.005	-0.010	42.176	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.008	-0.015	37.742	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.002	-0.016	36.130	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.120	0.038	39.628	0.004	0.004	0.000	0.000	0.000	0.000
109	A	113	TYR	0	-0.007	0.008	35.061	0.004	0.004	0.000	0.000	0.000	0.000
110	A	114	MET	0	-0.036	-0.015	36.117	0.002	0.002	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.055	0.048	39.941	0.004	0.004	0.000	0.000	0.000	0.000
112	A	116	ASN	0	0.022	-0.004	41.957	0.008	0.008	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.033	-0.012	37.478	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.015	0.010	41.563	0.003	0.003	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.021	0.002	43.869	0.005	0.005	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.003	0.001	43.501	0.003	0.003	0.000	0.000	0.000	0.000
117	A	121	THR	0	-0.051	-0.045	41.116	0.003	0.003	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.024	-0.003	44.547	0.003	0.003	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.001	0.007	47.673	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.007	0.008	46.832	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.013	-0.002	46.790	0.000	0.000	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.924	0.943	43.165	0.094	0.094	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.043	0.024	48.495	0.004	0.004	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.020	0.005	49.456	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	THR	0	-0.003	0.003	49.898	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.051	-0.028	46.108	0.003	0.003	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.042	0.014	49.305	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.004	-0.002	46.582	0.001	0.001	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.727	-0.828	48.906	-0.107	-0.107	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.005	-0.012	46.966	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.084	-0.040	45.462	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	136	ASN	0	-0.021	-0.013	44.935	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	HIS	0	-0.078	-0.035	40.264	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.035	-0.001	37.026	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.084	-0.053	38.022	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.066	0.044	38.988	0.000	0.000	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.009	0.010	39.391	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.858	-0.921	34.586	-0.190	-0.190	0.000	0.000	0.000	0.000
139	A	143	GLY	0	-0.004	-0.007	38.046	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.047	0.033	40.356	0.005	0.005	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.850	0.912	34.182	0.185	0.185	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.045	-0.039	35.080	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	SER	0	-0.003	-0.010	39.167	0.006	0.006	0.000	0.000	0.000	0.000
144	A	148	ARG	1	0.739	0.884	38.982	0.134	0.134	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.013	0.023	43.082	0.003	0.003	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.876	-0.920	45.023	-0.113	-0.113	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.021	-0.014	43.724	0.003	0.003	0.000	0.000	0.000	0.000
148	A	152	GLN	0	-0.032	-0.024	46.675	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	153	ILE	0	-0.026	-0.017	44.769	0.001	0.001	0.000	0.000	0.000	0.000
150	A	154	TYR	0	0.043	0.027	48.721	0.002	0.002	0.000	0.000	0.000	0.000
151	A	155	PRO	0	0.006	-0.015	50.886	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	156	HIS	1	0.753	0.835	50.419	0.106	0.106	0.000	0.000	0.000	0.000
153	A	157	CYS	0	-0.053	-0.036	52.071	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.848	-0.909	54.955	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.026	-0.010	56.954	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.913	-0.940	59.107	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.031	-0.017	56.525	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.007	-0.014	54.524	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.005	-0.005	57.197	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.046	-0.019	59.855	0.002	0.002	0.000	0.000	0.000	0.000
161	A	165	MET	0	-0.073	-0.040	52.056	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.040	-0.014	56.656	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.842	-0.943	58.668	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.106	-0.024	58.780	0.002	0.002	0.000	0.000	0.000	0.000
165	A	169	SER	0	0.017	-0.006	55.503	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.921	-0.955	58.076	-0.067	-0.067	0.000	0.000	0.000	0.000
167	A	171	ALA	0	-0.078	-0.025	54.601	0.002	0.002	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.884	-0.939	56.130	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.041	-0.016	53.107	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.896	0.961	53.940	0.065	0.065	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.011	-0.014	50.181	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.043	0.031	52.047	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.018	-0.013	46.891	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	SER	0	0.006	-0.012	49.774	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.773	-0.869	45.893	-0.114	-0.114	0.000	0.000	0.000	0.000
176	A	180	THR	0	-0.036	-0.035	49.142	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	VAL	0	0.032	0.027	49.887	0.002	0.002	0.000	0.000	0.000	0.000
178	A	182	PHE	0	0.049	0.030	47.582	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	183	SER	0	0.001	0.000	43.361	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	184	MET	0	-0.013	-0.018	40.096	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.841	-0.914	45.110	-0.124	-0.124	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.004	0.001	48.767	0.003	0.003	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.805	-0.871	50.932	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	188	ILE	0	-0.010	-0.024	52.537	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.035	0.021	53.268	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.001	0.008	55.193	0.003	0.003	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.001	-0.012	54.923	0.001	0.001	0.000	0.000	0.000	0.000
188	A	192	PRO	0	0.031	0.008	58.774	0.001	0.001	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.944	0.971	61.449	0.064	0.064	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.011	-0.007	55.246	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.018	-0.003	59.163	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.894	-0.928	60.821	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.029	-0.010	59.783	0.001	0.001	0.000	0.000	0.000	0.000
194	A	198	ALA	0	-0.015	-0.011	58.483	0.000	0.000	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.857	-0.892	60.065	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	200	GLN	0	-0.088	-0.024	63.349	0.001	0.001	0.000	0.000	0.000	0.000
197	A	201	HIS	0	-0.054	-0.037	60.439	0.001	0.001	0.000	0.000	0.000	0.000
198	A	202	GLY	0	-0.045	0.001	61.140	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	ALA	0	-0.048	-0.024	56.514	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	204	TRP	0	-0.002	-0.003	53.947	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	LEU	0	0.001	0.006	54.173	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	206	ILE	0	-0.031	-0.014	48.743	0.002	0.002	0.000	0.000	0.000	0.000
203	A	207	VAL	0	0.010	-0.008	51.143	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.817	-0.908	45.109	-0.103	-0.103	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.740	-0.867	48.701	-0.080	-0.080	0.000	0.000	0.000	0.000
206	A	210	ALA	0	-0.093	-0.037	44.982	0.002	0.002	0.000	0.000	0.000	0.000
207	A	211	HIS	0	-0.003	-0.016	43.500	0.002	0.002	0.000	0.000	0.000	0.000
208	A	212	GLY	0	0.059	0.036	48.563	0.001	0.001	0.000	0.000	0.000	0.000
209	A	213	PHE	0	0.006	-0.003	49.906	0.004	0.004	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.007	0.007	51.527	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.036	-0.043	52.336	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.022	0.009	54.807	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.046	0.028	57.303	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	PRO	0	0.013	0.000	60.471	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	GLN	0	0.049	0.030	61.131	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	220	GLY	0	0.013	0.003	57.317	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.829	0.908	56.091	0.048	0.048	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.020	0.018	55.355	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.012	-0.017	54.837	0.002	0.002	0.000	0.000	0.000	0.000
220	A	224	ILE	0	0.022	0.004	55.212	0.001	0.001	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.010	0.007	58.455	0.002	0.002	0.000	0.000	0.000	0.000
222	A	226	GLN	0	-0.014	-0.024	58.889	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.064	-0.020	60.676	0.001	0.001	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.046	-0.014	62.379	0.001	0.001	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.015	0.000	59.822	0.001	0.001	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.756	0.840	63.089	0.046	0.046	0.000	0.000	0.000	0.000
227	A	231	SER	0	0.007	-0.032	61.725	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.007	-0.001	61.009	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	233	ASN	0	-0.013	-0.014	59.072	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.032	0.002	56.889	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	235	ILE	0	-0.031	-0.017	51.329	0.001	0.001	0.000	0.000	0.000	0.000
232	A	236	SER	0	-0.014	0.006	52.760	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.021	0.004	45.956	0.001	0.001	0.000	0.000	0.000	0.000
234	A	238	GLY	0	0.059	0.044	48.151	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	239	THR	0	-0.065	-0.034	42.877	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	240	LEU	0	0.016	0.001	44.637	0.003	0.003	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.841	-0.911	41.105	-0.109	-0.109	0.000	0.000	0.000	0.000
238	A	242	LYS	1	0.807	0.894	41.728	0.108	0.108	0.000	0.000	0.000	0.000
239	A	243	ALA	0	0.006	0.008	45.465	0.002	0.002	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.010	0.005	47.937	0.003	0.003	0.000	0.000	0.000	0.000
241	A	245	GLY	0	0.024	0.037	45.775	0.004	0.004	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.014	-0.012	43.707	0.001	0.001	0.000	0.000	0.000	0.000
243	A	247	SER	0	-0.055	-0.032	40.219	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.038	0.031	41.446	0.005	0.005	0.000	0.000	0.000	0.000
245	A	249	ALA	0	-0.046	-0.029	42.727	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	250	PHE	0	0.029	0.025	44.845	0.003	0.003	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.006	0.006	47.107	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.034	0.017	49.733	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	ALA	0	0.031	0.002	53.527	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	254	HIS	0	0.123	0.064	55.870	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.835	-0.911	57.009	-0.043	-0.043	0.000	0.000	0.000	0.000
252	A	256	THR	0	-0.039	-0.026	56.952	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	VAL	0	0.008	0.007	53.236	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	ILE	0	-0.024	-0.007	51.966	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.765	-0.876	52.087	-0.048	-0.048	0.000	0.000	0.000	0.000
256	A	260	TRP	0	0.036	0.008	51.088	0.002	0.002	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.016	-0.018	48.178	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.031	-0.009	47.927	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	263	GLN	0	-0.078	-0.039	48.316	0.001	0.001	0.000	0.000	0.000	0.000
260	A	264	ARG	1	0.787	0.913	48.025	0.058	0.058	0.000	0.000	0.000	0.000
261	A	265	ALA	0	0.007	0.017	44.336	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.837	0.917	39.931	0.090	0.090	0.000	0.000	0.000	0.000
263	A	267	PRO	0	0.104	0.036	41.029	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	268	TYR	0	0.002	0.000	36.176	0.003	0.003	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.035	-0.010	38.074	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	270	PHE	0	0.043	0.023	39.721	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	271	THR	0	-0.106	-0.051	37.272	0.003	0.003	0.000	0.000	0.000	0.000
268	A	272	THR	0	-0.047	-0.004	35.631	0.001	0.001	0.000	0.000	0.000	0.000
269	A	273	ALA	0	0.051	0.013	37.816	0.001	0.001	0.000	0.000	0.000	0.000
270	A	274	SER	0	0.012	0.011	38.593	0.001	0.001	0.000	0.000	0.000	0.000
271	A	275	VAL	0	0.015	0.007	38.134	0.004	0.004	0.000	0.000	0.000	0.000
272	A	276	PRO	0	0.054	0.018	40.687	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.027	-0.008	43.208	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.014	0.004	42.066	0.000	0.000	0.000	0.000	0.000	0.000
275	A	279	ALA	0	0.030	0.025	44.208	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	280	HIS	0	0.008	-0.019	46.849	0.001	0.001	0.000	0.000	0.000	0.000
277	A	281	ALA	0	-0.006	-0.007	46.633	0.001	0.001	0.000	0.000	0.000	0.000
278	A	282	VAL	0	0.038	0.016	46.568	0.000	0.000	0.000	0.000	0.000	0.000
279	A	283	SER	0	0.004	-0.016	49.266	0.000	0.000	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.096	-0.052	51.820	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	SER	0	-0.009	-0.035	50.084	0.001	0.001	0.000	0.000	0.000	0.000
282	A	286	LEU	0	0.017	0.010	52.378	0.000	0.000	0.000	0.000	0.000	0.000
283	A	287	ARG	1	0.941	0.980	54.678	0.046	0.046	0.000	0.000	0.000	0.000
284	A	288	ILE	0	-0.039	-0.005	53.402	0.001	0.001	0.000	0.000	0.000	0.000
285	A	289	ILE	0	-0.024	-0.010	51.805	0.000	0.000	0.000	0.000	0.000	0.000
286	A	290	GLY	0	0.022	0.009	56.287	0.000	0.000	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.004	0.017	59.444	0.002	0.002	0.000	0.000	0.000	0.000
288	A	292	GLU	-1	-0.896	-0.960	61.565	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.836	-0.890	56.759	-0.054	-0.054	0.000	0.000	0.000	0.000
290	A	294	GLY	0	0.029	0.019	57.659	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	295	ASP	-1	-0.804	-0.896	58.625	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	296	ALA	0	-0.036	-0.010	61.252	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	297	ARG	1	0.763	0.857	52.993	0.059	0.059	0.000	0.000	0.000	0.000
294	A	298	ARG	1	0.785	0.878	56.901	0.056	0.056	0.000	0.000	0.000	0.000
295	A	299	ALA	0	0.001	0.004	58.473	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	300	HIS	0	-0.048	-0.035	56.753	0.001	0.001	0.000	0.000	0.000	0.000
297	A	301	LEU	0	0.020	0.006	53.217	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	302	GLN	0	-0.005	-0.006	56.970	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	303	GLN	0	-0.019	0.000	59.549	0.000	0.000	0.000	0.000	0.000	0.000
300	A	304	LEU	0	-0.049	-0.017	54.482	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	305	ILE	0	-0.016	0.003	54.955	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	306	GLY	0	-0.011	0.002	57.072	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	307	ARG	1	0.762	0.856	58.392	0.067	0.067	0.000	0.000	0.000	0.000
304	A	308	THR	0	-0.012	-0.029	52.796	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.823	0.889	55.816	0.074	0.074	0.000	0.000	0.000	0.000
306	A	310	ALA	0	-0.033	-0.017	57.317	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	311	MET	0	-0.022	0.013	54.433	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	312	LEU	0	0.003	-0.006	51.392	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	313	LYS	1	0.916	0.956	54.703	0.078	0.078	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.020	0.007	57.552	0.000	0.000	0.000	0.000	0.000	0.000
311	A	315	THR	0	-0.045	-0.011	52.553	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	316	PRO	0	-0.003	-0.012	52.952	0.001	0.001	0.000	0.000	0.000	0.000
313	A	317	TRP	0	-0.005	0.001	48.350	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	318	LEU	0	0.013	0.015	51.335	0.004	0.004	0.000	0.000	0.000	0.000
315	A	319	PRO	0	-0.004	-0.013	51.169	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	320	VAL	0	-0.013	-0.001	49.206	0.001	0.001	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.835	-0.894	52.385	-0.077	-0.077	0.000	0.000	0.000	0.000
318	A	322	SER	0	0.018	0.005	52.437	0.002	0.002	0.000	0.000	0.000	0.000
319	A	323	HIS	0	-0.001	-0.003	54.942	0.003	0.003	0.000	0.000	0.000	0.000
320	A	324	THR	0	0.008	-0.002	52.445	0.001	0.001	0.000	0.000	0.000	0.000
321	A	325	ALA	0	0.023	0.012	50.723	0.000	0.000	0.000	0.000	0.000	0.000
322	A	326	VAL	0	-0.031	0.003	47.062	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	327	GLN	0	-0.006	-0.012	49.121	0.003	0.003	0.000	0.000	0.000	0.000
324	A	328	PRO	0	-0.006	0.000	46.776	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	329	LEU	0	0.017	0.012	47.359	0.004	0.004	0.000	0.000	0.000	0.000
326	A	330	ILE	0	-0.044	-0.025	46.583	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	331	ILE	0	-0.039	-0.019	44.243	0.004	0.004	0.000	0.000	0.000	0.000
328	A	332	GLY	0	0.040	0.020	44.679	0.003	0.003	0.000	0.000	0.000	0.000
329	A	333	ALA	0	-0.009	0.008	40.710	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	334	ASN	0	0.010	-0.007	35.275	0.012	0.012	0.000	0.000	0.000	0.000
331	A	335	ASP	-1	-0.858	-0.927	37.449	-0.179	-0.179	0.000	0.000	0.000	0.000
332	A	336	ALA	0	0.069	0.026	38.347	0.004	0.004	0.000	0.000	0.000	0.000
333	A	337	THR	0	-0.017	-0.024	39.972	0.007	0.007	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.066	-0.044	34.215	0.002	0.002	0.000	0.000	0.000	0.000
335	A	339	GLU	-1	-0.946	-0.957	38.453	-0.138	-0.138	0.000	0.000	0.000	0.000
336	A	340	ILE	0	0.031	0.011	40.485	0.006	0.006	0.000	0.000	0.000	0.000
337	A	341	ALA	0	0.027	0.006	39.524	0.005	0.005	0.000	0.000	0.000	0.000
338	A	342	ALA	0	-0.005	0.007	38.205	0.003	0.003	0.000	0.000	0.000	0.000
339	A	343	THR	0	-0.030	-0.023	39.976	0.005	0.005	0.000	0.000	0.000	0.000
340	A	344	LEU	0	0.019	0.021	43.520	0.006	0.006	0.000	0.000	0.000	0.000
341	A	345	ASP	-1	-0.726	-0.820	38.660	-0.143	-0.143	0.000	0.000	0.000	0.000
342	A	346	ARG	1	0.897	0.951	39.663	0.136	0.136	0.000	0.000	0.000	0.000
343	A	347	ALA	0	-0.005	0.019	42.766	0.005	0.005	0.000	0.000	0.000	0.000
344	A	348	GLY	0	-0.045	-0.017	43.908	0.005	0.005	0.000	0.000	0.000	0.000
345	A	349	LEU	0	-0.023	-0.005	44.442	0.003	0.003	0.000	0.000	0.000	0.000
346	A	350	TRP	0	0.024	0.010	36.888	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	351	VAL	0	0.043	0.012	41.960	0.003	0.003	0.000	0.000	0.000	0.000
348	A	352	PRO	0	-0.059	-0.018	38.714	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	353	ALA	0	0.062	0.040	37.705	0.005	0.005	0.000	0.000	0.000	0.000
350	A	354	ILE	0	-0.049	-0.038	37.566	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	355	ARG	1	0.833	0.911	32.764	0.221	0.221	0.000	0.000	0.000	0.000
352	A	356	PRO	0	0.017	0.036	36.925	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	357	PRO	0	-0.037	-0.044	33.974	-0.014	-0.014	0.000	0.000	0.000	0.000
354	A	358	THR	0	-0.029	-0.014	36.532	0.004	0.004	0.000	0.000	0.000	0.000
355	A	359	VAL	0	0.031	0.027	38.493	0.009	0.009	0.000	0.000	0.000	0.000
356	A	360	PRO	0	0.069	0.026	40.563	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	361	THR	0	0.021	-0.007	40.078	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	362	GLY	0	0.008	0.014	41.785	0.007	0.007	0.000	0.000	0.000	0.000
359	A	363	THR	0	-0.012	-0.006	43.252	0.008	0.008	0.000	0.000	0.000	0.000
360	A	364	SER	0	0.009	0.003	39.429	0.000	0.000	0.000	0.000	0.000	0.000
361	A	365	ARG	1	0.835	0.904	41.835	0.140	0.140	0.000	0.000	0.000	0.000
362	A	366	LEU	0	0.030	0.026	42.215	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	367	ARG	1	0.816	0.897	42.558	0.126	0.126	0.000	0.000	0.000	0.000
364	A	368	ILE	0	0.015	0.012	44.321	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	369	SER	0	-0.061	-0.038	45.334	0.003	0.003	0.000	0.000	0.000	0.000
366	A	370	LEU	0	-0.017	-0.010	47.297	0.001	0.001	0.000	0.000	0.000	0.000
367	A	371	SER	0	0.012	-0.029	48.805	0.000	0.000	0.000	0.000	0.000	0.000
368	A	372	ALA	0	-0.025	-0.008	50.887	0.002	0.002	0.000	0.000	0.000	0.000
369	A	373	ALA	0	-0.010	-0.009	50.314	0.003	0.003	0.000	0.000	0.000	0.000
370	A	374	HIS	0	-0.048	-0.009	47.992	0.003	0.003	0.000	0.000	0.000	0.000
371	A	375	SER	0	0.003	-0.017	52.904	0.004	0.004	0.000	0.000	0.000	0.000
372	A	376	GLN	0	0.090	0.014	55.603	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	377	ALA	0	0.034	0.033	56.442	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	378	ASP	-1	-0.787	-0.863	51.601	-0.075	-0.075	0.000	0.000	0.000	0.000
375	A	379	LEU	0	-0.013	-0.005	52.685	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	380	ASP	-1	-0.802	-0.883	54.624	-0.065	-0.065	0.000	0.000	0.000	0.000
377	A	381	ARG	1	0.913	0.966	49.724	0.076	0.076	0.000	0.000	0.000	0.000
378	A	382	LEU	0	0.004	-0.002	48.664	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	383	GLU	-1	-0.808	-0.914	51.379	-0.074	-0.074	0.000	0.000	0.000	0.000
380	A	384	ALA	0	0.019	0.016	53.559	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	385	GLY	0	-0.032	-0.008	49.712	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	386	LEU	0	-0.023	-0.027	49.113	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	387	GLN	0	-0.047	-0.028	51.389	0.000	0.000	0.000	0.000	0.000	0.000
384	A	388	GLN	0	-0.116	-0.062	51.128	0.001	0.001	0.000	0.000	0.000	0.000
385	A	389	LEU	0	-0.045	0.003	46.117	-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)