FMO DATABASE

FMODB ID: 5J5GZ

Calculation Name: 2ZCI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZCI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AEM1

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	586
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12968015.759763
FMO2-HF: Nuclear repulsion	12737652.423339
FMO2-HF: Total energy	-230363.336424
FMO2-MP2: Total energy	-231024.437551

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

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.
-0.483	3.923	0.819	-2.346	-2.879	-0.006

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.027

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	15	THR	0	0.043	0.023	2.841	-0.512	1.987	0.108	-1.289	-1.317	0.005
4	A	16	LYS	1	0.802	0.868	3.580	1.361	1.690	0.016	-0.159	-0.186	-0.001
5	A	17	ASN	0	-0.034	0.000	6.394	0.387	0.387	0.000	0.000	0.000	0.000
6	A	18	LYS	1	0.953	0.972	7.658	0.320	0.320	0.000	0.000	0.000	0.000
7	A	19	GLU	-1	-0.829	-0.909	9.443	0.071	0.071	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.007	0.002	6.695	0.055	0.055	0.000	0.000	0.000	0.000
9	A	21	LEU	0	-0.046	-0.032	2.981	-0.203	0.159	0.118	-0.106	-0.374	0.000
10	A	22	ASN	0	-0.075	-0.039	7.065	0.220	0.220	0.000	0.000	0.000	0.000
11	A	23	TRP	0	0.064	0.028	10.358	0.066	0.066	0.000	0.000	0.000	0.000
12	A	24	ILE	0	0.009	0.005	5.926	0.024	0.024	0.000	0.000	0.000	0.000
13	A	25	ALA	0	-0.026	-0.010	8.911	0.085	0.085	0.000	0.000	0.000	0.000
14	A	26	ASP	-1	-0.921	-0.961	10.064	0.243	0.243	0.000	0.000	0.000	0.000
15	A	27	ALA	0	-0.002	-0.005	12.228	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	28	VAL	0	-0.021	-0.020	9.006	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.965	-0.979	12.360	0.435	0.435	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.056	-0.016	15.012	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	31	PHE	0	0.032	-0.013	15.169	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	32	GLN	0	-0.094	-0.030	15.490	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	33	PRO	0	-0.003	0.014	12.273	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.945	-0.973	14.119	0.447	0.447	0.000	0.000	0.000	0.000
23	A	35	ALA	0	-0.052	-0.025	11.142	0.103	0.103	0.000	0.000	0.000	0.000
24	A	36	VAL	0	0.001	-0.002	6.957	-0.099	-0.099	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.014	-0.001	7.411	0.358	0.358	0.000	0.000	0.000	0.000
26	A	38	PHE	0	-0.035	-0.030	2.828	-1.781	-0.565	0.577	-0.792	-1.002	-0.010
27	A	39	VAL	0	0.014	0.016	7.100	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	40	ASP	-1	-0.813	-0.878	10.117	-0.332	-0.332	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.072	0.024	11.207	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	42	SER	0	-0.097	-0.063	14.638	0.035	0.035	0.000	0.000	0.000	0.000
31	A	43	GLN	0	-0.038	-0.039	16.600	0.013	0.013	0.000	0.000	0.000	0.000
32	A	44	ALA	0	0.040	0.011	17.444	0.018	0.018	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.831	-0.905	12.556	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	46	TRP	0	-0.011	-0.018	16.526	0.027	0.027	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.820	-0.916	19.703	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	48	ARG	1	0.858	0.936	12.822	0.012	0.012	0.000	0.000	0.000	0.000
37	A	49	MET	0	0.016	0.010	14.234	0.004	0.004	0.000	0.000	0.000	0.000
38	A	50	ALA	0	-0.010	-0.005	19.504	0.009	0.009	0.000	0.000	0.000	0.000
39	A	51	GLU	-1	-0.991	-0.994	22.462	0.038	0.038	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.879	-0.935	18.704	0.152	0.152	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.031	-0.038	21.632	0.004	0.004	0.000	0.000	0.000	0.000
42	A	54	VAL	0	-0.065	-0.026	24.023	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	55	GLU	-1	-0.985	-0.989	25.138	0.098	0.098	0.000	0.000	0.000	0.000
44	A	56	ALA	0	-0.041	-0.008	24.285	0.002	0.002	0.000	0.000	0.000	0.000
45	A	57	GLY	0	-0.033	-0.018	26.420	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.082	-0.052	25.410	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	59	LEU	0	-0.070	-0.035	24.808	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	60	ILE	0	0.028	0.015	28.764	0.002	0.002	0.000	0.000	0.000	0.000
49	A	61	LYS	1	0.857	0.914	28.914	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	62	LEU	0	-0.040	-0.012	31.277	0.001	0.001	0.000	0.000	0.000	0.000
51	A	63	ASN	0	-0.029	-0.033	34.073	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.760	-0.874	31.411	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-1.002	-0.997	35.103	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	66	LYS	1	0.729	0.839	38.019	0.000	0.000	0.000	0.000	0.000	0.000
55	A	67	ARG	1	0.830	0.910	34.721	0.011	0.011	0.000	0.000	0.000	0.000
56	A	68	PRO	0	0.048	0.036	32.780	0.002	0.002	0.000	0.000	0.000	0.000
57	A	69	ASN	0	-0.029	-0.010	25.499	0.006	0.006	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.005	0.005	28.486	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	71	TYR	0	-0.001	-0.013	26.638	0.008	0.008	0.000	0.000	0.000	0.000
60	A	72	LEU	0	-0.043	-0.011	30.024	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.060	0.042	28.196	0.006	0.006	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.832	0.893	30.200	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	75	SER	0	0.006	0.005	30.663	0.003	0.003	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.081	0.041	31.660	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	77	PRO	0	0.006	-0.013	33.635	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.026	-0.018	34.154	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.797	-0.877	29.028	0.069	0.069	0.000	0.000	0.000	0.000
68	A	80	VAL	0	0.036	0.053	31.861	0.000	0.000	0.000	0.000	0.000	0.000
69	A	81	ALA	0	-0.014	-0.013	33.307	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	82	ARG	1	0.842	0.908	33.105	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	83	VAL	0	0.087	0.046	30.116	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	84	GLU	-1	-0.734	-0.841	32.910	0.022	0.022	0.000	0.000	0.000	0.000
73	A	85	SER	0	-0.053	-0.029	34.716	0.001	0.001	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.848	0.927	31.852	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	87	THR	0	0.028	0.015	29.751	0.004	0.004	0.000	0.000	0.000	0.000
76	A	88	PHE	0	-0.016	-0.006	30.055	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	89	ILE	0	-0.015	0.010	29.325	0.001	0.001	0.000	0.000	0.000	0.000
78	A	90	CYS	0	-0.079	-0.047	28.365	0.002	0.002	0.000	0.000	0.000	0.000
79	A	91	SER	0	0.079	0.017	29.277	0.001	0.001	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.987	-0.996	30.272	0.016	0.016	0.000	0.000	0.000	0.000
81	A	93	LYS	1	0.741	0.841	32.703	0.005	0.005	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.873	-0.929	35.836	0.007	0.007	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.760	-0.852	37.699	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.805	-0.870	34.738	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	97	ALA	0	-0.005	0.004	34.620	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.004	-0.004	35.834	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	99	PRO	0	-0.004	-0.003	39.347	0.002	0.002	0.000	0.000	0.000	0.000
88	A	100	THR	0	-0.020	-0.011	37.831	0.000	0.000	0.000	0.000	0.000	0.000
89	A	101	ASN	0	-0.056	-0.025	34.475	0.002	0.002	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.055	-0.020	34.510	0.001	0.001	0.000	0.000	0.000	0.000
91	A	103	TRP	0	-0.006	-0.019	33.717	0.002	0.002	0.000	0.000	0.000	0.000
92	A	104	ALA	0	0.007	-0.004	32.297	0.003	0.003	0.000	0.000	0.000	0.000
93	A	105	PRO	0	0.026	0.016	32.424	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	106	PRO	0	0.042	0.028	28.056	0.007	0.007	0.000	0.000	0.000	0.000
95	A	107	GLN	0	-0.060	-0.033	26.102	0.001	0.001	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.041	0.012	28.067	0.007	0.007	0.000	0.000	0.000	0.000
97	A	109	MET	0	0.017	0.012	28.298	0.004	0.004	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.843	0.925	21.185	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	111	ASP	-1	-0.871	-0.910	25.069	0.107	0.107	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.807	-0.875	27.318	0.094	0.094	0.000	0.000	0.000	0.000
101	A	113	MET	0	-0.043	-0.007	23.696	0.001	0.001	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.025	-0.002	22.878	0.017	0.017	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.773	0.880	23.680	-0.083	-0.083	0.000	0.000	0.000	0.000
104	A	116	HIS	0	-0.077	-0.039	25.846	0.005	0.005	0.000	0.000	0.000	0.000
105	A	117	TYR	0	-0.009	-0.040	20.164	0.002	0.002	0.000	0.000	0.000	0.000
106	A	118	ALA	0	-0.024	-0.003	20.567	0.027	0.027	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.001	0.011	19.701	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	120	SER	0	-0.052	-0.047	20.680	0.005	0.005	0.000	0.000	0.000	0.000
109	A	121	MET	0	-0.049	-0.020	15.581	0.005	0.005	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.839	0.904	17.956	-0.209	-0.209	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.018	0.016	19.297	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.798	0.866	17.908	-0.226	-0.226	0.000	0.000	0.000	0.000
113	A	125	THR	0	-0.013	-0.004	12.194	0.076	0.076	0.000	0.000	0.000	0.000
114	A	126	MET	0	-0.006	0.006	11.078	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	127	TYR	0	-0.047	-0.070	10.635	0.133	0.133	0.000	0.000	0.000	0.000
116	A	128	VAL	0	-0.009	-0.014	6.943	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.038	0.004	9.653	-0.086	-0.086	0.000	0.000	0.000	0.000
118	A	130	PRO	0	-0.019	-0.003	9.186	0.007	0.007	0.000	0.000	0.000	0.000
119	A	131	PHE	0	0.029	-0.020	11.683	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	132	CYS	0	-0.029	-0.025	15.366	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	133	MET	0	-0.059	0.002	18.227	0.015	0.015	0.000	0.000	0.000	0.000
122	A	134	GLY	0	0.055	0.016	21.689	0.011	0.011	0.000	0.000	0.000	0.000
123	A	135	PRO	0	0.023	0.029	22.186	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	136	ILE	0	0.041	0.027	17.068	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	137	SER	0	-0.018	-0.024	21.117	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	138	ASP	-1	-0.862	-0.933	22.808	-0.170	-0.170	0.000	0.000	0.000	0.000
127	A	139	PRO	0	-0.075	-0.037	22.171	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	140	ASP	-1	-0.928	-0.962	22.028	-0.184	-0.184	0.000	0.000	0.000	0.000
129	A	141	PRO	0	-0.002	0.024	18.717	0.014	0.014	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.839	0.906	19.783	0.118	0.118	0.000	0.000	0.000	0.000
131	A	143	LEU	0	0.018	0.012	14.973	0.002	0.002	0.000	0.000	0.000	0.000
132	A	144	GLY	0	-0.013	-0.001	15.654	0.033	0.033	0.000	0.000	0.000	0.000
133	A	145	VAL	0	-0.029	-0.009	9.719	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	146	GLN	0	-0.037	-0.021	13.019	0.006	0.006	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.013	0.004	10.279	0.009	0.009	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.007	-0.036	13.452	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.732	-0.829	14.861	0.231	0.231	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.016	0.005	17.474	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	151	GLU	-1	-0.742	-0.862	16.831	0.160	0.160	0.000	0.000	0.000	0.000
140	A	152	TYR	0	0.023	0.005	19.033	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.022	-0.014	18.476	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	154	VAL	0	0.003	0.011	15.101	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	155	MET	0	-0.006	0.003	17.620	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	156	SER	0	0.022	-0.005	20.589	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	157	MET	0	-0.042	-0.022	17.308	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.790	0.907	18.025	0.097	0.097	0.000	0.000	0.000	0.000
147	A	159	ILE	0	-0.001	0.022	19.604	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	160	MET	0	-0.031	-0.015	22.857	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.054	-0.039	19.091	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	162	ARG	1	0.881	0.959	19.366	0.129	0.129	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.032	-0.006	14.583	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	164	GLY	0	0.074	0.040	12.609	0.015	0.015	0.000	0.000	0.000	0.000
153	A	165	ILE	0	-0.030	-0.032	8.397	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	166	GLU	-1	-0.931	-0.966	11.250	-0.420	-0.420	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.028	0.021	13.309	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.027	-0.006	5.489	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	169	ASP	-1	-0.877	-0.942	9.898	-1.499	-1.499	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.825	0.931	11.453	0.357	0.357	0.000	0.000	0.000	0.000
159	A	171	ILE	0	-0.034	0.011	10.703	0.037	0.037	0.000	0.000	0.000	0.000
160	A	172	GLY	0	0.056	0.027	11.008	0.037	0.037	0.000	0.000	0.000	0.000
161	A	173	ALA	0	-0.085	-0.072	9.932	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	174	ASN	0	-0.050	-0.037	11.003	0.066	0.066	0.000	0.000	0.000	0.000
163	A	175	GLY	0	0.059	0.061	13.632	0.059	0.059	0.000	0.000	0.000	0.000
164	A	176	SER	0	-0.018	-0.019	13.894	0.007	0.007	0.000	0.000	0.000	0.000
165	A	177	PHE	0	-0.014	-0.009	11.558	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	178	VAL	0	0.008	0.012	15.854	0.023	0.023	0.000	0.000	0.000	0.000
167	A	179	ARG	1	0.884	0.948	14.400	0.003	0.003	0.000	0.000	0.000	0.000
168	A	180	CYS	0	-0.028	-0.009	15.531	0.010	0.010	0.000	0.000	0.000	0.000
169	A	181	LEU	0	0.026	0.008	15.253	0.018	0.018	0.000	0.000	0.000	0.000
170	A	182	HIS	0	-0.002	0.000	17.164	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	183	SER	0	0.021	0.003	17.897	0.026	0.026	0.000	0.000	0.000	0.000
172	A	184	VAL	0	-0.009	-0.022	20.385	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.000	-0.018	22.736	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.024	0.004	23.850	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.022	0.033	22.366	0.006	0.006	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.026	-0.007	22.925	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.807	-0.898	23.628	0.235	0.235	0.000	0.000	0.000	0.000
178	A	190	PRO	0	-0.015	-0.032	24.247	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	191	GLY	0	-0.058	-0.019	25.820	0.000	0.000	0.000	0.000	0.000	0.000
180	A	192	GLN	0	-0.122	-0.037	27.349	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	193	GLU	-1	-0.870	-0.933	27.303	0.149	0.149	0.000	0.000	0.000	0.000
182	A	194	ASP	-1	-0.750	-0.842	24.486	0.161	0.161	0.000	0.000	0.000	0.000
183	A	195	VAL	0	-0.073	-0.054	27.797	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	196	ALA	0	0.057	0.035	27.868	0.004	0.004	0.000	0.000	0.000	0.000
185	A	197	TRP	0	-0.041	-0.023	27.274	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.000	0.024	24.362	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	CYS	0	-0.108	-0.054	26.211	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	200	ASN	0	0.004	-0.002	27.655	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.884	-0.940	29.485	0.070	0.070	0.000	0.000	0.000	0.000
190	A	202	THR	0	-0.097	-0.035	30.131	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	203	LYS	1	0.827	0.905	28.876	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	204	TYR	0	-0.079	-0.072	27.256	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	205	ILE	0	-0.012	0.004	25.375	0.004	0.004	0.000	0.000	0.000	0.000
194	A	206	THR	0	0.004	-0.009	25.454	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	207	GLN	0	0.017	0.005	24.644	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	208	PHE	0	0.017	0.002	23.131	0.004	0.004	0.000	0.000	0.000	0.000
197	A	209	PRO	0	0.026	0.016	24.799	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	210	GLU	-1	-0.759	-0.870	26.367	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	211	THR	0	-0.065	-0.071	21.861	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	212	LYS	1	0.798	0.893	20.753	0.041	0.041	0.000	0.000	0.000	0.000
201	A	213	GLU	-1	-0.775	-0.841	18.671	0.048	0.048	0.000	0.000	0.000	0.000
202	A	214	ILE	0	0.004	-0.008	19.866	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	215	TRP	0	-0.002	-0.007	19.855	0.016	0.016	0.000	0.000	0.000	0.000
204	A	216	SER	0	-0.028	-0.036	21.344	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	217	TYR	0	0.026	0.026	22.100	0.020	0.020	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.067	0.045	24.550	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	219	SER	0	-0.055	-0.070	25.656	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	220	GLY	0	0.093	0.043	24.255	0.009	0.009	0.000	0.000	0.000	0.000
209	A	221	TYR	0	-0.024	0.000	25.285	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	222	GLY	0	0.052	0.019	27.226	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	223	GLY	0	0.015	0.004	25.743	0.002	0.002	0.000	0.000	0.000	0.000
212	A	224	ASN	0	-0.035	-0.013	26.199	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	225	ALA	0	0.007	0.021	22.410	0.010	0.010	0.000	0.000	0.000	0.000
214	A	226	ILE	0	-0.014	0.012	21.081	0.001	0.001	0.000	0.000	0.000	0.000
215	A	227	LEU	0	-0.005	-0.004	19.132	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	228	ALA	0	0.072	0.037	20.373	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	229	LYS	1	0.795	0.875	21.953	0.031	0.031	0.000	0.000	0.000	0.000
218	A	230	LYS	1	0.803	0.902	25.662	0.031	0.031	0.000	0.000	0.000	0.000
219	A	231	CYS	0	-0.025	-0.005	24.222	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	232	TYR	0	0.050	-0.011	18.806	0.003	0.003	0.000	0.000	0.000	0.000
221	A	233	ALA	0	-0.015	-0.014	23.789	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.018	0.006	26.269	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	235	ARG	1	0.867	0.953	27.751	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	236	ILE	0	0.022	0.000	22.774	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	237	ALA	0	0.018	0.017	26.075	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	238	SER	0	-0.016	-0.023	27.160	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	239	VAL	0	-0.042	-0.009	28.040	0.000	0.000	0.000	0.000	0.000	0.000
228	A	240	MET	0	0.025	0.006	21.543	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	241	ALA	0	-0.021	0.005	27.764	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	242	ARG	1	0.723	0.855	30.850	0.033	0.033	0.000	0.000	0.000	0.000
231	A	243	GLU	-1	-0.851	-0.919	27.679	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	244	GLU	-1	-0.870	-0.927	25.851	-0.105	-0.105	0.000	0.000	0.000	0.000
233	A	245	GLY	0	-0.017	-0.001	30.780	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	246	TRP	0	-0.114	-0.095	26.984	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	247	MET	0	-0.019	0.003	33.437	0.004	0.004	0.000	0.000	0.000	0.000
236	A	248	ALA	0	0.033	0.006	30.128	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	249	GLU	-1	-0.740	-0.849	32.081	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	250	HIS	0	0.000	-0.018	33.618	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	251	MET	0	-0.088	-0.051	35.143	0.002	0.002	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.059	0.001	34.981	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	253	ILE	0	0.006	-0.022	33.175	0.000	0.000	0.000	0.000	0.000	0.000
242	A	254	LEU	0	-0.013	0.002	36.896	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	255	LYS	1	0.823	0.901	38.707	0.067	0.067	0.000	0.000	0.000	0.000
244	A	256	LEU	0	-0.026	-0.019	40.913	0.002	0.002	0.000	0.000	0.000	0.000
245	A	257	ILE	0	-0.006	-0.009	42.882	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	258	ASN	0	0.017	0.019	46.792	0.001	0.001	0.000	0.000	0.000	0.000
247	A	259	PRO	0	0.005	-0.013	50.601	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	260	GLU	-1	-0.994	-1.009	52.110	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	261	GLY	0	0.031	0.031	49.227	0.000	0.000	0.000	0.000	0.000	0.000
250	A	262	LYS	1	0.763	0.907	47.731	0.043	0.043	0.000	0.000	0.000	0.000
251	A	263	ALA	0	-0.002	-0.009	43.071	0.002	0.002	0.000	0.000	0.000	0.000
252	A	264	TYR	0	-0.067	-0.056	44.505	0.000	0.000	0.000	0.000	0.000	0.000
253	A	265	HIS	0	-0.001	-0.015	38.581	0.001	0.001	0.000	0.000	0.000	0.000
254	A	266	ILE	0	-0.012	-0.002	41.227	0.002	0.002	0.000	0.000	0.000	0.000
255	A	267	ALA	0	0.033	0.026	38.339	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	268	ALA	0	0.011	-0.006	39.562	0.002	0.002	0.000	0.000	0.000	0.000
257	A	269	ALA	0	0.016	0.028	39.448	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	270	PHE	0	0.033	0.005	40.431	0.002	0.002	0.000	0.000	0.000	0.000
259	A	271	PRO	0	0.021	0.019	40.391	0.000	0.000	0.000	0.000	0.000	0.000
260	A	272	SER	0	-0.079	-0.052	40.013	0.002	0.002	0.000	0.000	0.000	0.000
261	A	273	ALA	0	0.065	0.051	36.223	0.002	0.002	0.000	0.000	0.000	0.000
262	A	274	CYS	0	0.054	0.041	37.790	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.012	-0.009	40.115	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	276	LYS	1	0.744	0.899	34.991	0.028	0.028	0.000	0.000	0.000	0.000
265	A	277	THR	0	0.025	-0.013	36.478	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	278	ASN	0	0.019	-0.005	38.669	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	279	LEU	0	-0.044	-0.008	41.633	0.000	0.000	0.000	0.000	0.000	0.000
268	A	280	ALA	0	-0.010	-0.016	37.315	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	281	MET	0	-0.028	0.000	35.195	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	282	ILE	0	-0.041	0.004	40.208	0.002	0.002	0.000	0.000	0.000	0.000
271	A	283	THR	0	0.026	0.009	44.041	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	284	PRO	0	-0.066	-0.050	46.189	0.002	0.002	0.000	0.000	0.000	0.000
273	A	285	THR	0	-0.036	-0.023	49.246	0.000	0.000	0.000	0.000	0.000	0.000
274	A	286	ILE	0	-0.024	0.009	52.237	0.001	0.001	0.000	0.000	0.000	0.000
275	A	287	PRO	0	0.004	-0.021	53.320	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	288	GLY	0	-0.014	-0.010	53.000	0.000	0.000	0.000	0.000	0.000	0.000
277	A	289	TRP	0	0.022	0.013	49.869	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	290	THR	0	-0.037	-0.018	45.800	0.000	0.000	0.000	0.000	0.000	0.000
279	A	291	ALA	0	0.015	0.001	43.465	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	292	GLN	0	0.025	0.011	38.500	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	293	VAL	0	0.022	0.032	34.801	0.000	0.000	0.000	0.000	0.000	0.000
282	A	294	VAL	0	0.004	0.006	33.162	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	295	GLY	0	0.061	0.010	32.227	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	296	ASP	-1	-0.840	-0.917	33.069	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	297	ASP	-1	-0.790	-0.886	31.468	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	298	ILE	0	0.005	0.007	28.571	0.005	0.005	0.000	0.000	0.000	0.000
287	A	299	ALA	0	0.029	0.028	31.701	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	300	TRP	0	-0.048	-0.029	23.540	0.002	0.002	0.000	0.000	0.000	0.000
289	A	301	LEU	0	0.014	-0.006	31.143	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	302	LYS	1	0.951	0.972	28.929	0.099	0.099	0.000	0.000	0.000	0.000
291	A	303	LEU	0	-0.023	0.000	34.511	0.001	0.001	0.000	0.000	0.000	0.000
292	A	304	ARG	1	0.822	0.882	34.376	0.083	0.083	0.000	0.000	0.000	0.000
293	A	305	GLU	-1	-0.860	-0.904	37.751	-0.080	-0.080	0.000	0.000	0.000	0.000
294	A	306	ASP	-1	-0.856	-0.916	41.083	-0.062	-0.062	0.000	0.000	0.000	0.000
295	A	307	GLY	0	0.018	-0.003	41.529	0.003	0.003	0.000	0.000	0.000	0.000
296	A	308	LEU	0	0.000	0.014	37.691	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	309	TYR	0	-0.080	-0.064	35.328	0.000	0.000	0.000	0.000	0.000	0.000
298	A	310	ALA	0	-0.036	-0.019	33.811	0.000	0.000	0.000	0.000	0.000	0.000
299	A	311	VAL	0	0.061	0.031	27.797	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	312	ASN	0	0.026	0.014	29.008	0.007	0.007	0.000	0.000	0.000	0.000
301	A	313	PRO	0	0.003	0.000	24.934	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	314	GLU	-1	-0.807	-0.901	24.136	-0.057	-0.057	0.000	0.000	0.000	0.000
303	A	315	ASN	0	-0.060	-0.043	23.451	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	316	GLY	0	0.056	0.026	25.443	0.000	0.000	0.000	0.000	0.000	0.000
305	A	317	PHE	0	-0.030	-0.011	27.423	0.001	0.001	0.000	0.000	0.000	0.000
306	A	318	PHE	0	0.058	-0.006	27.877	0.003	0.003	0.000	0.000	0.000	0.000
307	A	319	GLY	0	0.037	0.034	30.857	0.004	0.004	0.000	0.000	0.000	0.000
308	A	320	VAL	0	-0.045	-0.031	34.655	0.003	0.003	0.000	0.000	0.000	0.000
309	A	321	ALA	0	0.029	0.016	36.662	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	322	PRO	0	0.002	-0.007	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	323	GLY	0	-0.047	-0.020	41.807	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	324	THR	0	-0.039	-0.005	39.292	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	325	ASN	0	-0.005	-0.010	42.239	0.001	0.001	0.000	0.000	0.000	0.000
314	A	326	TYR	0	-0.082	-0.093	42.953	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	327	ALA	0	-0.041	-0.014	46.201	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	328	SER	0	-0.049	-0.023	45.609	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	329	ASN	0	-0.005	-0.024	39.977	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	330	PRO	0	0.055	0.028	42.271	0.000	0.000	0.000	0.000	0.000	0.000
319	A	331	ILE	0	0.006	0.018	38.639	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	332	ALA	0	0.067	0.041	37.534	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	333	MET	0	-0.036	0.001	37.615	0.000	0.000	0.000	0.000	0.000	0.000
322	A	334	LYS	1	0.900	0.944	39.008	0.029	0.029	0.000	0.000	0.000	0.000
323	A	335	THR	0	-0.023	-0.023	33.410	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	336	MET	0	-0.015	0.009	34.180	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	337	GLU	-1	-0.837	-0.885	35.776	-0.025	-0.025	0.000	0.000	0.000	0.000
326	A	338	PRO	0	-0.036	-0.021	33.473	0.002	0.002	0.000	0.000	0.000	0.000
327	A	339	GLY	0	0.016	0.031	33.013	0.000	0.000	0.000	0.000	0.000	0.000
328	A	340	ASN	0	-0.069	-0.032	27.756	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	341	THR	0	-0.029	-0.018	28.233	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	342	LEU	0	-0.012	0.001	24.750	0.006	0.006	0.000	0.000	0.000	0.000
331	A	343	PHE	0	0.043	0.000	28.672	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	344	THR	0	-0.036	-0.010	29.617	0.007	0.007	0.000	0.000	0.000	0.000
333	A	345	ASN	0	0.006	-0.007	31.932	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	346	VAL	0	-0.013	-0.004	35.067	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	347	ALA	0	0.038	0.023	37.586	0.003	0.003	0.000	0.000	0.000	0.000
336	A	348	LEU	0	-0.013	-0.006	37.431	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	349	THR	0	-0.007	-0.035	39.882	0.001	0.001	0.000	0.000	0.000	0.000
338	A	350	ASP	-1	-0.855	-0.906	41.662	0.017	0.017	0.000	0.000	0.000	0.000
339	A	351	ASP	-1	-0.840	-0.875	42.852	0.005	0.005	0.000	0.000	0.000	0.000
340	A	352	GLY	0	0.033	0.018	38.733	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	353	ASP	-1	-0.783	-0.867	37.571	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	354	ILE	0	-0.034	-0.022	35.826	0.003	0.003	0.000	0.000	0.000	0.000
343	A	355	TRP	0	-0.003	-0.033	39.150	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	356	TRP	0	0.010	-0.031	37.585	0.003	0.003	0.000	0.000	0.000	0.000
345	A	357	GLU	-1	-0.736	-0.862	42.622	0.008	0.008	0.000	0.000	0.000	0.000
346	A	358	GLY	0	0.015	-0.009	44.801	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	359	MET	0	-0.055	0.003	41.036	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	360	ASP	-1	-0.776	-0.885	45.961	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	361	GLY	0	-0.037	0.000	47.629	0.000	0.000	0.000	0.000	0.000	0.000
350	A	362	ASP	-1	-0.910	-0.960	48.450	0.001	0.001	0.000	0.000	0.000	0.000
351	A	363	ALA	0	-0.009	-0.012	50.954	0.001	0.001	0.000	0.000	0.000	0.000
352	A	364	PRO	0	0.025	0.028	46.891	0.000	0.000	0.000	0.000	0.000	0.000
353	A	365	ALA	0	-0.032	-0.030	49.869	0.001	0.001	0.000	0.000	0.000	0.000
354	A	366	HIS	1	0.728	0.823	45.992	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	367	LEU	0	0.005	0.016	43.811	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	368	ILE	0	-0.009	0.011	40.344	0.002	0.002	0.000	0.000	0.000	0.000
357	A	369	ASP	-1	-0.768	-0.863	41.443	0.027	0.027	0.000	0.000	0.000	0.000
358	A	370	TRP	0	0.042	-0.006	36.707	0.004	0.004	0.000	0.000	0.000	0.000
359	A	371	MET	0	-0.047	-0.013	37.030	0.003	0.003	0.000	0.000	0.000	0.000
360	A	372	GLY	0	-0.028	-0.020	38.465	0.005	0.005	0.000	0.000	0.000	0.000
361	A	373	ASN	0	-0.091	-0.047	40.044	0.003	0.003	0.000	0.000	0.000	0.000
362	A	374	ASP	-1	-0.869	-0.912	43.881	0.024	0.024	0.000	0.000	0.000	0.000
363	A	375	TRP	0	-0.021	-0.019	45.959	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	376	THR	0	0.002	-0.033	47.754	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	377	PRO	0	0.004	0.007	51.076	0.000	0.000	0.000	0.000	0.000	0.000
366	A	378	GLU	-1	-0.958	-0.952	52.591	0.013	0.013	0.000	0.000	0.000	0.000
367	A	379	SER	0	-0.058	-0.036	49.936	0.001	0.001	0.000	0.000	0.000	0.000
368	A	380	ASP	-1	-0.972	-0.978	51.522	0.013	0.013	0.000	0.000	0.000	0.000
369	A	381	GLU	-1	-0.994	-0.993	46.628	0.024	0.024	0.000	0.000	0.000	0.000
370	A	382	ASN	0	-0.083	-0.051	44.022	0.000	0.000	0.000	0.000	0.000	0.000
371	A	383	ALA	0	0.044	0.031	43.934	0.002	0.002	0.000	0.000	0.000	0.000
372	A	384	ALA	0	-0.038	-0.016	39.883	0.002	0.002	0.000	0.000	0.000	0.000
373	A	385	HIS	0	0.045	0.039	37.622	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	386	PRO	0	0.038	0.012	39.265	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	387	ASN	0	-0.054	-0.028	33.853	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	388	SER	0	-0.019	-0.010	35.041	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	389	ARG	1	0.801	0.882	31.761	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	390	TYR	0	0.038	0.021	32.317	0.002	0.002	0.000	0.000	0.000	0.000
379	A	391	CYS	0	-0.053	-0.004	25.799	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	392	VAL	0	0.033	0.016	28.728	0.001	0.001	0.000	0.000	0.000	0.000
381	A	393	ALA	0	0.067	0.028	26.400	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	394	ILE	0	-0.018	-0.005	27.952	0.005	0.005	0.000	0.000	0.000	0.000
383	A	395	ASP	-1	-0.850	-0.942	26.880	-0.110	-0.110	0.000	0.000	0.000	0.000
384	A	396	GLN	0	-0.066	-0.030	29.982	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	397	SER	0	-0.020	-0.017	32.066	0.006	0.006	0.000	0.000	0.000	0.000
386	A	398	PRO	0	-0.034	-0.018	35.004	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	399	ALA	0	-0.016	-0.011	37.937	0.000	0.000	0.000	0.000	0.000	0.000
388	A	400	ALA	0	0.033	0.017	33.491	0.001	0.001	0.000	0.000	0.000	0.000
389	A	401	ALA	0	-0.042	-0.014	35.417	0.000	0.000	0.000	0.000	0.000	0.000
390	A	402	PRO	0	-0.046	-0.027	33.687	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	403	GLU	-1	-0.703	-0.832	32.410	-0.080	-0.080	0.000	0.000	0.000	0.000
392	A	404	PHE	0	-0.081	-0.036	27.408	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	405	ASN	0	-0.029	-0.007	26.436	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	406	ASP	-1	-0.868	-0.935	27.941	-0.124	-0.124	0.000	0.000	0.000	0.000
395	A	407	TRP	0	-0.083	-0.046	26.621	0.002	0.002	0.000	0.000	0.000	0.000
396	A	408	GLU	-1	-0.889	-0.952	28.417	-0.125	-0.125	0.000	0.000	0.000	0.000
397	A	409	GLY	0	0.012	0.006	31.684	0.008	0.008	0.000	0.000	0.000	0.000
398	A	410	VAL	0	-0.024	-0.017	33.048	0.002	0.002	0.000	0.000	0.000	0.000
399	A	411	LYS	1	0.890	0.957	36.519	0.056	0.056	0.000	0.000	0.000	0.000
400	A	412	ILE	0	-0.057	-0.027	37.699	0.002	0.002	0.000	0.000	0.000	0.000
401	A	413	ASP	-1	-0.826	-0.919	41.029	-0.048	-0.048	0.000	0.000	0.000	0.000
402	A	414	ALA	0	-0.050	-0.036	44.108	0.003	0.003	0.000	0.000	0.000	0.000
403	A	415	ILE	0	0.013	0.003	40.744	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	416	LEU	0	-0.010	-0.007	43.598	0.002	0.002	0.000	0.000	0.000	0.000
405	A	417	PHE	0	0.055	0.036	41.850	0.000	0.000	0.000	0.000	0.000	0.000
406	A	418	GLY	0	0.058	0.002	45.361	0.000	0.000	0.000	0.000	0.000	0.000
407	A	419	GLY	0	0.002	0.004	45.672	0.000	0.000	0.000	0.000	0.000	0.000
408	A	420	ARG	1	0.844	0.913	43.898	0.009	0.009	0.000	0.000	0.000	0.000
409	A	421	ARG	1	0.794	0.840	49.899	0.008	0.008	0.000	0.000	0.000	0.000
410	A	422	ALA	0	0.025	0.020	53.465	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	423	ASP	-1	-0.778	-0.836	56.458	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	424	THR	0	0.013	-0.018	56.916	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	425	VAL	0	-0.016	-0.016	52.509	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	426	PRO	0	-0.017	0.003	55.925	0.000	0.000	0.000	0.000	0.000	0.000
415	A	427	LEU	0	-0.006	0.001	53.630	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	428	VAL	0	0.032	-0.003	52.204	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	429	THR	0	-0.027	-0.010	53.205	0.001	0.001	0.000	0.000	0.000	0.000
418	A	430	GLN	0	0.030	0.025	52.635	0.000	0.000	0.000	0.000	0.000	0.000
419	A	431	THR	0	-0.056	-0.040	50.436	0.001	0.001	0.000	0.000	0.000	0.000
420	A	432	TYR	0	-0.114	-0.099	53.056	0.000	0.000	0.000	0.000	0.000	0.000
421	A	433	ASP	-1	-0.775	-0.890	51.234	-0.027	-0.027	0.000	0.000	0.000	0.000
422	A	434	TRP	0	0.054	0.024	41.472	0.000	0.000	0.000	0.000	0.000	0.000
423	A	435	GLU	-1	-0.873	-0.914	47.431	-0.022	-0.022	0.000	0.000	0.000	0.000
424	A	436	HIS	0	0.005	0.008	49.476	0.000	0.000	0.000	0.000	0.000	0.000
425	A	437	GLY	0	0.017	-0.005	48.248	0.001	0.001	0.000	0.000	0.000	0.000
426	A	438	THR	0	0.039	-0.003	44.347	0.000	0.000	0.000	0.000	0.000	0.000
427	A	439	MET	0	-0.080	-0.016	46.455	0.002	0.002	0.000	0.000	0.000	0.000
428	A	440	VAL	0	-0.016	-0.022	48.661	0.002	0.002	0.000	0.000	0.000	0.000
429	A	441	GLY	0	-0.007	-0.005	44.931	0.001	0.001	0.000	0.000	0.000	0.000
430	A	442	ALA	0	0.010	-0.014	45.012	0.001	0.001	0.000	0.000	0.000	0.000
431	A	443	LEU	0	-0.016	-0.009	46.170	0.002	0.002	0.000	0.000	0.000	0.000
432	A	444	LEU	0	-0.062	0.009	43.606	0.002	0.002	0.000	0.000	0.000	0.000
433	A	445	ALA	0	0.048	0.020	46.690	0.001	0.001	0.000	0.000	0.000	0.000
434	A	446	SER	0	-0.047	-0.015	47.095	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	447	GLY	0	0.048	0.037	49.318	0.001	0.001	0.000	0.000	0.000	0.000
436	A	448	GLN	0	-0.009	-0.006	47.096	0.002	0.002	0.000	0.000	0.000	0.000
437	A	457	VAL	0	0.003	-0.002	57.608	0.000	0.000	0.000	0.000	0.000	0.000
438	A	458	GLY	0	-0.018	-0.006	54.567	0.001	0.001	0.000	0.000	0.000	0.000
439	A	459	THR	0	-0.073	-0.046	53.451	0.001	0.001	0.000	0.000	0.000	0.000
440	A	460	LEU	0	-0.084	-0.015	51.108	0.000	0.000	0.000	0.000	0.000	0.000
441	A	461	ARG	1	0.881	0.936	44.791	0.001	0.001	0.000	0.000	0.000	0.000
442	A	462	HIS	1	0.790	0.869	46.806	0.004	0.004	0.000	0.000	0.000	0.000
443	A	463	ASP	-1	-0.884	-0.948	40.694	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	464	PRO	0	0.032	0.037	41.564	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	465	MET	0	-0.023	-0.009	39.709	0.000	0.000	0.000	0.000	0.000	0.000
446	A	466	ALA	0	-0.064	-0.016	39.544	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	467	MET	0	0.023	0.025	33.637	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	468	LEU	0	0.003	0.024	36.410	0.001	0.001	0.000	0.000	0.000	0.000
449	A	469	PRO	0	-0.012	-0.015	34.889	0.002	0.002	0.000	0.000	0.000	0.000
450	A	470	PHE	0	-0.027	-0.042	31.611	0.003	0.003	0.000	0.000	0.000	0.000
451	A	471	ILE	0	0.027	0.040	32.207	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	472	GLY	0	0.004	0.006	30.724	0.004	0.004	0.000	0.000	0.000	0.000
453	A	473	TYR	0	-0.009	-0.017	31.561	0.001	0.001	0.000	0.000	0.000	0.000
454	A	474	ASN	0	-0.033	-0.027	34.344	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	475	ALA	0	0.056	0.025	38.173	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	476	GLY	0	0.060	0.025	39.908	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	477	GLU	-1	-0.789	-0.893	38.262	-0.024	-0.024	0.000	0.000	0.000	0.000
458	A	478	TYR	0	-0.044	-0.044	36.258	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	479	LEU	0	-0.003	-0.005	38.799	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	480	GLN	0	-0.028	-0.029	41.529	0.000	0.000	0.000	0.000	0.000	0.000
461	A	481	ASN	0	0.013	0.013	35.704	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	482	TRP	0	0.002	-0.009	38.270	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	483	ILE	0	0.025	0.021	41.334	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	484	ASP	-1	-0.797	-0.879	40.387	-0.034	-0.034	0.000	0.000	0.000	0.000
465	A	485	MET	0	-0.033	0.003	36.522	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	486	GLY	0	0.046	0.025	40.816	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	487	ASN	0	-0.072	-0.049	44.452	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	488	LYS	1	0.760	0.870	36.819	0.055	0.055	0.000	0.000	0.000	0.000
469	A	489	GLY	0	0.029	0.017	42.383	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	490	GLY	0	-0.011	-0.014	43.662	0.000	0.000	0.000	0.000	0.000	0.000
471	A	491	ASP	-1	-0.908	-0.953	47.469	-0.045	-0.045	0.000	0.000	0.000	0.000
472	A	492	LYS	1	0.822	0.927	42.580	0.051	0.051	0.000	0.000	0.000	0.000
473	A	493	MET	0	-0.026	0.011	41.226	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	494	PRO	0	0.001	0.015	42.283	0.002	0.002	0.000	0.000	0.000	0.000
475	A	495	SER	0	0.018	0.008	45.522	0.002	0.002	0.000	0.000	0.000	0.000
476	A	496	ILE	0	0.011	0.029	44.812	0.000	0.000	0.000	0.000	0.000	0.000
477	A	497	PHE	0	-0.030	-0.010	47.638	0.002	0.002	0.000	0.000	0.000	0.000
478	A	498	LEU	0	-0.014	0.001	48.058	0.000	0.000	0.000	0.000	0.000	0.000
479	A	499	VAL	0	-0.003	-0.009	47.884	0.000	0.000	0.000	0.000	0.000	0.000
480	A	500	ASN	0	-0.023	-0.039	49.962	0.001	0.001	0.000	0.000	0.000	0.000
481	A	501	TRP	0	0.006	-0.006	46.377	0.001	0.001	0.000	0.000	0.000	0.000
482	A	502	PHE	0	-0.039	-0.020	46.971	0.001	0.001	0.000	0.000	0.000	0.000
483	A	503	ARG	1	0.826	0.928	53.013	0.012	0.012	0.000	0.000	0.000	0.000
484	A	504	ARG	1	0.793	0.878	54.508	0.004	0.004	0.000	0.000	0.000	0.000
485	A	505	GLY	0	0.095	0.064	59.441	0.000	0.000	0.000	0.000	0.000	0.000
486	A	506	GLU	-1	-0.991	-1.007	63.284	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	507	ASP	-1	-0.882	-0.915	64.417	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	508	GLY	0	-0.003	0.009	61.369	0.001	0.001	0.000	0.000	0.000	0.000
489	A	509	ARG	1	0.776	0.861	59.921	0.007	0.007	0.000	0.000	0.000	0.000
490	A	510	PHE	0	0.004	-0.019	53.104	0.000	0.000	0.000	0.000	0.000	0.000
491	A	511	LEU	0	-0.034	-0.001	58.133	0.000	0.000	0.000	0.000	0.000	0.000
492	A	512	TRP	0	-0.003	-0.026	52.677	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	513	PRO	0	0.024	0.028	55.298	0.001	0.001	0.000	0.000	0.000	0.000
494	A	514	GLY	0	-0.007	0.001	51.511	0.000	0.000	0.000	0.000	0.000	0.000
495	A	515	PHE	0	0.007	-0.015	46.925	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	516	GLY	0	0.095	0.052	48.652	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	517	ASP	-1	-0.693	-0.813	49.606	-0.022	-0.022	0.000	0.000	0.000	0.000
498	A	518	ASN	0	0.023	0.022	47.766	0.001	0.001	0.000	0.000	0.000	0.000
499	A	519	SER	0	-0.004	-0.023	49.122	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	520	ARG	1	0.773	0.874	50.342	0.019	0.019	0.000	0.000	0.000	0.000
501	A	521	VAL	0	-0.019	-0.002	51.087	0.000	0.000	0.000	0.000	0.000	0.000
502	A	522	LEU	0	-0.011	-0.012	46.008	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	523	LYS	1	0.849	0.924	49.868	0.026	0.026	0.000	0.000	0.000	0.000
504	A	524	TRP	0	0.032	0.026	52.599	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	525	VAL	0	-0.033	-0.023	48.259	0.000	0.000	0.000	0.000	0.000	0.000
506	A	526	ILE	0	0.009	0.007	47.529	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	527	ASP	-1	-0.818	-0.902	51.284	-0.029	-0.029	0.000	0.000	0.000	0.000
508	A	528	ARG	1	0.747	0.876	54.023	0.025	0.025	0.000	0.000	0.000	0.000
509	A	529	ILE	0	-0.043	-0.024	48.914	0.000	0.000	0.000	0.000	0.000	0.000
510	A	530	GLU	-1	-0.829	-0.894	51.069	-0.041	-0.041	0.000	0.000	0.000	0.000
511	A	531	GLY	0	-0.034	-0.006	54.380	0.000	0.000	0.000	0.000	0.000	0.000
512	A	532	HIS	0	-0.079	-0.038	56.692	0.002	0.002	0.000	0.000	0.000	0.000
513	A	533	VAL	0	0.004	0.016	57.470	0.001	0.001	0.000	0.000	0.000	0.000
514	A	534	GLY	0	0.008	0.016	60.364	0.000	0.000	0.000	0.000	0.000	0.000
515	A	535	ALA	0	-0.012	-0.034	59.813	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	536	ASP	-1	-0.859	-0.909	61.674	-0.015	-0.015	0.000	0.000	0.000	0.000
517	A	537	GLU	-1	-0.800	-0.850	61.005	-0.019	-0.019	0.000	0.000	0.000	0.000
518	A	538	THR	0	-0.034	-0.022	59.929	0.001	0.001	0.000	0.000	0.000	0.000
519	A	539	VAL	0	0.016	0.003	59.447	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	540	VAL	0	0.018	0.014	54.795	0.000	0.000	0.000	0.000	0.000	0.000
521	A	541	GLY	0	0.019	0.014	55.639	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	542	HIS	1	0.808	0.882	56.216	0.023	0.023	0.000	0.000	0.000	0.000
523	A	543	THR	0	-0.006	-0.009	57.226	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	544	ALA	0	0.051	0.025	57.059	0.000	0.000	0.000	0.000	0.000	0.000
525	A	545	LYS	1	0.755	0.878	58.971	0.018	0.018	0.000	0.000	0.000	0.000
526	A	546	ALA	0	0.009	-0.006	61.505	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	547	GLU	-1	-0.838	-0.916	62.896	-0.017	-0.017	0.000	0.000	0.000	0.000
528	A	548	ASP	-1	-0.882	-0.941	60.308	-0.022	-0.022	0.000	0.000	0.000	0.000
529	A	549	LEU	0	-0.050	-0.028	56.379	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	550	ASP	-1	-0.826	-0.929	58.819	-0.019	-0.019	0.000	0.000	0.000	0.000
531	A	551	LEU	0	-0.025	-0.017	57.058	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	552	ASP	-1	-0.874	-0.924	60.253	-0.017	-0.017	0.000	0.000	0.000	0.000
533	A	553	GLY	0	-0.045	-0.027	60.377	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	554	LEU	0	-0.074	-0.035	57.700	0.000	0.000	0.000	0.000	0.000	0.000
535	A	555	ASP	-1	-0.905	-0.948	58.993	-0.012	-0.012	0.000	0.000	0.000	0.000
536	A	556	THR	0	-0.020	-0.021	60.752	0.001	0.001	0.000	0.000	0.000	0.000
537	A	557	PRO	0	-0.076	-0.031	59.742	0.001	0.001	0.000	0.000	0.000	0.000
538	A	558	ILE	0	0.020	0.029	63.059	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	559	GLU	-1	-0.861	-0.960	64.402	-0.014	-0.014	0.000	0.000	0.000	0.000
540	A	560	ASP	-1	-0.834	-0.898	62.376	-0.009	-0.009	0.000	0.000	0.000	0.000
541	A	561	VAL	0	0.042	0.019	59.637	0.000	0.000	0.000	0.000	0.000	0.000
542	A	562	LYS	1	0.906	0.944	61.561	0.013	0.013	0.000	0.000	0.000	0.000
543	A	563	GLU	-1	-0.886	-0.935	62.998	-0.009	-0.009	0.000	0.000	0.000	0.000
544	A	564	ALA	0	0.046	0.013	58.183	0.000	0.000	0.000	0.000	0.000	0.000
545	A	565	LEU	0	-0.013	0.004	57.949	0.000	0.000	0.000	0.000	0.000	0.000
546	A	566	THR	0	-0.071	-0.016	60.060	0.000	0.000	0.000	0.000	0.000	0.000
547	A	567	ALA	0	0.052	0.023	60.014	0.000	0.000	0.000	0.000	0.000	0.000
548	A	568	PRO	0	-0.038	-0.018	61.513	0.000	0.000	0.000	0.000	0.000	0.000
549	A	569	ALA	0	0.056	0.018	63.175	0.000	0.000	0.000	0.000	0.000	0.000
550	A	570	GLU	-1	-0.899	-0.954	64.224	-0.004	-0.004	0.000	0.000	0.000	0.000
551	A	571	GLN	0	0.047	0.031	61.059	0.000	0.000	0.000	0.000	0.000	0.000
552	A	572	TRP	0	0.031	-0.008	54.573	0.000	0.000	0.000	0.000	0.000	0.000
553	A	573	ALA	0	0.007	0.003	60.223	0.000	0.000	0.000	0.000	0.000	0.000
554	A	574	ASN	0	-0.097	-0.053	61.493	0.001	0.001	0.000	0.000	0.000	0.000
555	A	575	ASP	-1	-0.725	-0.839	55.811	-0.006	-0.006	0.000	0.000	0.000	0.000
556	A	576	VAL	0	-0.044	0.001	56.938	0.000	0.000	0.000	0.000	0.000	0.000
557	A	577	GLU	-1	-0.880	-0.948	57.384	-0.003	-0.003	0.000	0.000	0.000	0.000
558	A	578	ASP	-1	-0.740	-0.864	53.344	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	579	ASN	0	0.003	-0.038	52.648	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	580	ALA	0	-0.003	0.006	52.809	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	581	GLU	-1	-0.933	-0.958	53.346	0.001	0.001	0.000	0.000	0.000	0.000
562	A	582	TYR	0	0.009	-0.002	44.355	0.000	0.000	0.000	0.000	0.000	0.000
563	A	583	LEU	0	0.032	-0.002	48.644	0.000	0.000	0.000	0.000	0.000	0.000
564	A	584	THR	0	-0.076	-0.039	49.423	0.000	0.000	0.000	0.000	0.000	0.000
565	A	585	PHE	0	-0.065	-0.031	43.549	0.001	0.001	0.000	0.000	0.000	0.000
566	A	586	LEU	0	0.002	-0.001	43.195	0.001	0.001	0.000	0.000	0.000	0.000
567	A	587	GLY	0	0.027	0.025	44.352	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	588	PRO	0	-0.060	-0.052	45.576	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	589	ARG	1	0.747	0.840	37.766	0.010	0.010	0.000	0.000	0.000	0.000
570	A	590	VAL	0	-0.013	0.016	44.381	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	591	PRO	0	-0.012	0.021	44.938	0.001	0.001	0.000	0.000	0.000	0.000
572	A	592	ALA	0	-0.007	-0.007	47.732	0.001	0.001	0.000	0.000	0.000	0.000
573	A	593	GLU	-1	-0.847	-0.923	49.237	-0.021	-0.021	0.000	0.000	0.000	0.000
574	A	594	VAL	0	0.039	0.020	46.930	0.000	0.000	0.000	0.000	0.000	0.000
575	A	595	HIS	0	0.013	0.005	49.938	0.001	0.001	0.000	0.000	0.000	0.000
576	A	596	SER	0	-0.049	-0.030	53.184	0.000	0.000	0.000	0.000	0.000	0.000
577	A	597	GLN	0	-0.024	-0.037	52.172	0.001	0.001	0.000	0.000	0.000	0.000
578	A	598	PHE	0	0.036	0.015	53.625	0.001	0.001	0.000	0.000	0.000	0.000
579	A	599	ASP	-1	-0.865	-0.935	55.460	-0.009	-0.009	0.000	0.000	0.000	0.000
580	A	600	ALA	0	-0.030	-0.015	57.668	0.000	0.000	0.000	0.000	0.000	0.000
581	A	601	LEU	0	-0.043	-0.014	55.276	0.000	0.000	0.000	0.000	0.000	0.000
582	A	602	LYS	1	0.861	0.925	58.257	0.009	0.009	0.000	0.000	0.000	0.000
583	A	603	ALA	0	-0.053	-0.025	61.122	0.001	0.001	0.000	0.000	0.000	0.000
584	A	604	ARG	1	0.846	0.919	56.691	0.016	0.016	0.000	0.000	0.000	0.000
585	A	605	ILE	0	-0.044	-0.012	59.396	0.000	0.000	0.000	0.000	0.000	0.000
586	A	606	SER	0	-0.079	-0.016	63.763	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:13:ALA)