FMO DATABASE

FMODB ID: QY16Y

Calculation Name: 3O4Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O4Z

Chain ID: A

ChEMBL ID:

UniProt ID: P53038

Base Structure: X-ray

Registration Date: 2023-06-21

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	590
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12036752.495017
FMO2-HF: Nuclear repulsion	11802453.487047
FMO2-HF: Total energy	-234299.00797
FMO2-MP2: Total energy	-234991.558399

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:1:MET)

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

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.
-18.673	-9.991	3.08	-5.669	-6.094	-0.04

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.023

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	3	LEU	0	0.001	-0.013	3.150	-3.449	-1.302	0.011	-0.882	-1.277	0.004
4	A	4	GLU	-1	-0.923	-0.981	2.373	-19.737	-13.741	3.072	-4.740	-4.328	-0.044
5	A	5	THR	0	-0.038	-0.018	4.224	1.244	1.469	-0.001	-0.025	-0.199	0.000
6	A	6	LEU	0	0.019	-0.005	6.567	0.520	0.520	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.866	0.956	7.475	2.600	2.600	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.037	-0.011	9.983	0.238	0.238	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.009	0.009	11.856	0.153	0.153	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.054	-0.027	10.015	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.735	-0.828	13.855	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.002	0.005	15.557	0.048	0.048	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.055	-0.067	17.272	0.060	0.060	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.078	0.031	10.490	0.048	0.048	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.045	-0.023	11.855	0.097	0.097	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.048	-0.041	12.619	0.125	0.125	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.899	-0.948	11.535	0.536	0.536	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.021	0.004	8.360	0.283	0.283	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.020	-0.018	8.604	0.523	0.523	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.028	-0.022	10.965	0.163	0.163	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.024	-0.015	4.616	-0.845	-0.748	-0.001	-0.005	-0.091	0.000
22	A	22	LEU	0	-0.013	-0.011	5.075	0.549	0.549	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.912	-0.933	7.992	0.851	0.851	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.043	-0.012	9.356	-0.147	-0.147	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.015	0.024	4.489	0.356	0.573	-0.001	-0.017	-0.199	0.000
26	A	26	PRO	0	0.000	-0.006	8.878	-0.305	-0.305	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.774	0.862	10.135	-0.861	-0.861	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.884	-0.927	8.801	0.579	0.579	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.084	-0.033	12.066	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.013	-0.020	10.037	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.722	-0.854	9.667	-0.687	-0.687	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	-0.001	12.002	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.913	-0.962	10.226	-1.197	-1.197	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.027	0.008	7.792	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.035	-0.034	9.283	0.087	0.087	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.027	-0.002	12.560	0.054	0.054	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.035	-0.012	8.604	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.010	-0.006	9.735	0.056	0.056	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.024	-0.018	12.310	0.048	0.048	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.936	0.982	14.989	0.594	0.594	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.009	0.012	12.712	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.000	0.012	12.117	0.052	0.052	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.002	0.001	15.165	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.028	0.027	17.661	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.042	0.021	17.470	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.096	-0.072	19.069	0.044	0.044	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.006	-0.003	20.373	0.035	0.035	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.040	-0.039	21.429	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.001	0.015	16.744	0.028	0.028	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.062	0.030	19.075	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.731	-0.866	20.725	0.226	0.226	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.942	0.982	15.765	-0.681	-0.681	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.037	0.007	15.508	0.075	0.075	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.860	0.957	16.838	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.013	0.001	19.063	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.009	-0.001	13.486	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.024	0.021	14.443	0.031	0.031	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.777	0.845	15.788	-0.220	-0.220	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.853	0.924	16.693	-0.375	-0.375	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.023	0.012	11.159	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.021	0.011	14.898	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.017	-0.016	17.687	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.866	0.927	16.356	-0.319	-0.319	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.003	0.024	14.716	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.037	0.038	16.799	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.026	-0.004	15.540	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.014	0.002	14.696	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.042	0.015	16.608	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.049	-0.032	20.081	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.021	0.006	17.413	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.007	0.012	18.081	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.029	-0.002	20.491	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.056	-0.037	22.387	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.026	0.012	20.941	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.010	-0.028	23.053	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.896	0.950	25.612	0.114	0.114	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.072	-0.032	25.085	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.105	-0.058	23.369	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	SER	-1	-0.706	-0.792	27.657	-0.161	-0.161	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.090	-0.056	28.158	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.775	0.842	24.331	0.216	0.216	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.892	-0.929	30.465	-0.128	-0.128	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.001	-0.005	32.575	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.030	-0.027	31.712	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.008	-0.008	29.737	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.733	-0.858	25.072	-0.174	-0.174	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.033	0.018	25.747	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.952	0.976	27.557	0.053	0.053	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.005	0.019	23.069	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.007	-0.040	19.014	0.019	0.019	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.054	-0.044	24.139	0.017	0.017	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.885	-0.929	25.633	0.049	0.049	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.002	0.009	18.752	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.019	-0.011	22.923	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.744	-0.840	24.711	0.047	0.047	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.765	-0.862	24.371	0.117	0.117	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.045	-0.014	20.033	0.022	0.022	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.023	-0.012	23.814	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.066	-0.010	26.887	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.025	-0.023	25.128	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.868	-0.922	21.660	0.284	0.284	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.013	0.003	24.974	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.053	0.008	25.309	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.029	-0.009	23.297	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.008	0.023	24.319	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.037	0.008	26.775	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.052	-0.013	21.797	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.006	-0.043	20.227	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.036	0.003	23.774	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.866	0.927	24.185	-0.146	-0.146	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.007	0.012	20.099	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.006	0.003	21.443	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.013	-0.036	23.214	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.043	0.020	23.712	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.013	-0.035	26.367	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.880	0.910	28.570	0.039	0.039	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.038	0.024	27.521	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.803	-0.864	24.012	-0.072	-0.072	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.899	0.955	26.234	0.013	0.013	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.798	-0.885	29.024	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.033	25.723	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.027	0.012	24.637	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.806	0.895	27.364	0.029	0.029	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.020	-0.023	29.901	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.022	0.007	24.263	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.066	0.027	25.486	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.039	0.008	30.269	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.019	-0.006	33.528	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.060	-0.027	31.867	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.955	0.974	29.065	0.077	0.077	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.029	0.015	26.103	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.037	0.012	29.044	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.006	-0.015	32.442	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.019	0.008	27.313	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.015	-0.006	28.164	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.050	0.042	31.649	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.058	-0.031	34.527	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.791	0.897	29.562	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.042	-0.016	32.268	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.775	-0.892	35.880	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.015	0.004	37.714	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.012	-0.001	38.649	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.886	0.934	33.966	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.014	-0.020	30.667	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.015	-0.006	34.679	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.035	0.021	36.859	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.041	-0.052	31.395	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.000	-0.005	31.682	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.808	0.906	33.785	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.015	-0.011	32.750	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.006	-0.001	27.390	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.014	-0.020	31.342	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.850	0.918	34.035	-0.098	-0.098	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.031	0.017	26.869	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.018	-0.015	30.656	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.077	-0.029	31.761	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.813	-0.856	33.935	0.103	0.103	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.057	-0.013	29.988	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.004	-0.017	31.121	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.863	-0.903	29.440	0.102	0.102	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.027	-0.025	32.712	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.878	-0.920	35.479	0.058	0.058	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.004	0.003	35.326	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.009	-0.008	32.428	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.100	0.061	35.569	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.014	-0.017	30.619	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.013	-0.004	33.107	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.088	0.042	35.414	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.835	-0.914	36.346	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.008	-0.002	28.141	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.040	0.036	35.525	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.001	-0.007	38.192	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.072	-0.055	36.238	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.013	-0.010	36.232	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.014	-0.011	37.862	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.076	-0.043	40.590	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	0.018	35.516	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.035	0.008	40.112	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.038	0.034	43.272	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.029	0.018	45.587	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.020	0.008	43.000	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.001	0.004	41.535	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.027	-0.010	42.581	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.802	-0.900	45.599	0.028	0.028	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.062	-0.026	40.525	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.008	-0.011	37.856	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.013	0.007	41.514	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.026	0.017	45.040	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.888	-0.930	42.849	0.054	0.054	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.002	-0.004	37.883	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.007	-0.004	38.504	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.007	0.001	43.507	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.073	-0.010	42.569	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.894	0.956	41.074	-0.081	-0.081	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.696	-0.826	46.149	0.048	0.048	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.002	-0.005	40.934	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	TYR	0	0.007	-0.052	38.752	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.061	0.039	42.246	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.010	-0.002	42.574	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.011	-0.017	39.149	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.015	0.007	41.155	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.064	0.036	42.747	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.840	0.937	40.767	-0.063	-0.063	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.000	0.004	37.801	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.016	-0.014	40.627	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.079	-0.055	43.660	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.027	0.004	40.615	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.022	0.012	40.709	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.066	-0.052	41.862	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.084	0.032	43.735	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.012	-0.002	45.623	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.803	-0.895	42.249	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.038	-0.010	44.551	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.938	0.981	46.655	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.913	0.979	43.540	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.036	0.016	41.797	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.029	0.020	45.947	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.009	-0.005	49.381	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.770	0.869	48.652	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.000	-0.001	44.069	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.012	0.013	48.147	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.007	0.005	49.409	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.002	0.003	51.173	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.049	0.026	49.506	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.043	0.007	51.627	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	GLN	0	0.003	0.005	54.010	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.077	-0.032	53.267	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.076	-0.030	52.281	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.040	-0.007	55.909	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.021	-0.014	58.548	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.011	-0.017	61.603	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.848	-0.934	61.761	0.024	0.024	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.019	0.010	55.965	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.022	0.018	59.256	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.012	-0.040	60.294	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.714	-0.856	56.201	0.035	0.035	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.006	-0.001	55.739	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.910	0.960	56.299	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.765	0.893	56.155	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.006	-0.006	51.116	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.024	-0.012	52.806	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.831	0.895	54.958	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.702	0.825	49.433	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.004	-0.014	47.847	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.774	-0.883	51.873	0.013	0.013	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.017	-0.010	53.789	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.736	-0.796	55.836	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.807	0.904	50.595	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.077	-0.054	50.323	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.027	0.017	53.678	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.003	0.009	56.699	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.088	0.028	58.797	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.028	0.019	57.872	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.008	-0.004	55.309	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.023	0.001	58.271	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.041	-0.023	61.311	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.880	-0.922	56.384	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.081	-0.027	58.052	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.064	0.019	60.707	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.016	0.005	61.755	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.091	0.045	63.543	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.043	0.015	65.069	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.005	0.004	57.755	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.886	0.939	62.176	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.749	-0.885	63.569	0.014	0.014	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.009	-0.015	60.526	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.012	-0.008	58.160	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.005	0.008	61.487	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.841	0.925	64.629	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.075	-0.028	58.550	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.070	-0.009	59.026	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.016	-0.025	62.053	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ASN	0	0.071	0.031	63.872	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.064	0.032	62.192	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.034	-0.072	61.182	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.024	-0.021	63.880	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.024	0.008	67.041	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.885	0.954	61.087	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.014	-0.016	60.621	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.055	0.040	66.671	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.014	0.028	69.491	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.021	-0.018	66.626	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.010	-0.019	67.690	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.036	0.027	70.319	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.020	0.002	71.107	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.779	0.897	69.043	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.009	-0.005	71.812	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.035	0.002	74.861	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.945	-0.952	72.558	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.014	-0.002	74.028	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.016	0.006	73.300	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.856	-0.922	69.756	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.675	-0.821	73.028	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.933	-0.952	67.462	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.008	-0.021	67.386	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.776	-0.853	69.886	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.006	0.000	72.251	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.879	0.930	64.004	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.050	-0.047	69.448	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.041	-0.013	70.633	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.849	-0.910	68.629	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.009	-0.004	65.471	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.004	-0.002	69.601	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.020	0.020	72.550	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.014	-0.014	67.632	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.027	0.005	64.880	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.006	-0.003	70.749	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.024	-0.009	73.978	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	HIS	0	-0.066	-0.041	69.935	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ASN	0	-0.058	-0.060	66.435	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.060	-0.004	70.807	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.018	-0.018	73.933	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	HIS	0	-0.002	-0.013	77.014	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	SER	0	0.049	0.018	79.270	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.046	0.027	72.496	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.858	0.943	76.671	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.818	-0.917	78.723	0.004	0.004	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.943	-0.975	77.813	0.004	0.004	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.027	-0.009	75.153	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.044	-0.018	78.884	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.040	-0.028	82.161	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.826	-0.891	77.151	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.884	-0.938	80.749	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.761	0.848	72.428	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.021	0.009	78.313	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.058	0.023	79.786	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ASN	0	-0.013	-0.011	81.282	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.060	0.011	79.486	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.031	0.009	80.346	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.026	-0.010	83.067	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.859	0.916	78.608	0.005	0.005	0.000	0.000	0.000	0.000
332	A	332	HIS	1	0.763	0.863	77.323	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.029	-0.020	82.417	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.024	-0.001	85.445	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.024	0.027	81.350	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.005	-0.022	83.792	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.911	-0.938	79.523	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.866	0.910	82.891	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.860	-0.933	78.703	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.024	0.012	79.742	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.876	0.945	80.765	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.779	-0.864	83.063	0.003	0.003	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.792	0.844	75.876	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	ALA	0	-0.005	0.009	80.394	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	MET	0	0.019	0.007	81.699	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.006	-0.005	78.378	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.033	0.004	76.427	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	ALA	0	-0.005	0.002	80.378	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.810	0.916	83.350	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.062	-0.017	77.421	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.056	-0.029	77.564	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.063	0.024	81.454	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.032	0.033	84.927	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.061	-0.028	88.272	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	HIS	0	-0.067	-0.044	86.793	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	LEU	0	0.034	0.023	88.631	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.945	0.970	90.463	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	358	TYR	0	-0.008	-0.034	87.701	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.934	-0.954	89.978	0.004	0.004	0.000	0.000	0.000	0.000
360	A	360	SER	0	-0.045	-0.050	86.903	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.851	-0.925	87.080	0.007	0.007	0.000	0.000	0.000	0.000
362	A	362	PHE	0	-0.057	-0.014	79.456	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	LYS	1	0.865	0.923	80.437	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	364	ILE	0	0.005	0.018	74.853	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.034	-0.023	75.306	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	ILE	0	-0.002	0.007	71.651	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.029	-0.022	68.538	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ASN	0	-0.024	0.005	70.752	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	VAL	0	-0.021	-0.006	66.642	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	LYS	1	0.942	0.963	69.397	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	371	PHE	0	0.001	0.006	65.686	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.774	-0.864	64.952	0.027	0.027	0.000	0.000	0.000	0.000
373	A	373	SER	0	0.000	-0.006	66.999	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.045	-0.010	61.150	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.007	-0.036	61.544	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.849	-0.921	59.923	0.037	0.037	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.786	-0.863	57.392	0.034	0.034	0.000	0.000	0.000	0.000
378	A	378	LYS	1	0.817	0.890	52.542	-0.037	-0.037	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.025	0.037	53.558	0.003	0.003	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.056	-0.028	52.199	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.823	-0.920	53.439	0.045	0.045	0.000	0.000	0.000	0.000
382	A	382	PHE	0	-0.013	-0.015	49.211	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	GLN	0	0.003	0.003	50.801	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	SER	0	0.003	0.009	53.460	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.063	-0.025	51.468	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.831	0.928	48.089	-0.051	-0.051	0.000	0.000	0.000	0.000
387	A	428	ARG	1	0.911	0.954	50.421	-0.026	-0.026	0.000	0.000	0.000	0.000
388	A	429	GLU	-1	-0.824	-0.933	52.851	0.033	0.033	0.000	0.000	0.000	0.000
389	A	430	ILE	0	-0.003	0.005	50.780	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	431	VAL	0	0.029	0.002	52.454	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	432	LYS	1	0.896	0.950	54.837	-0.023	-0.023	0.000	0.000	0.000	0.000
392	A	433	ARG	1	0.823	0.892	47.486	-0.040	-0.040	0.000	0.000	0.000	0.000
393	A	434	ILE	0	-0.021	0.015	50.032	0.000	0.000	0.000	0.000	0.000	0.000
394	A	435	VAL	0	0.020	0.002	48.613	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	436	PHE	0	0.012	0.006	45.038	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	437	LEU	0	0.064	0.028	50.308	0.002	0.002	0.000	0.000	0.000	0.000
397	A	438	LYS	1	0.908	0.956	44.871	-0.018	-0.018	0.000	0.000	0.000	0.000
398	A	439	ASP	-1	-0.857	-0.950	47.547	0.024	0.024	0.000	0.000	0.000	0.000
399	A	440	LEU	0	-0.013	0.008	50.510	0.002	0.002	0.000	0.000	0.000	0.000
400	A	441	MET	0	-0.001	0.013	53.217	0.000	0.000	0.000	0.000	0.000	0.000
401	A	442	LYS	1	1.008	1.006	46.215	-0.032	-0.032	0.000	0.000	0.000	0.000
402	A	443	GLU	-1	-0.836	-0.915	52.379	0.034	0.034	0.000	0.000	0.000	0.000
403	A	444	TYR	0	0.001	-0.040	54.727	0.001	0.001	0.000	0.000	0.000	0.000
404	A	445	GLU	-1	-0.904	-0.939	53.120	0.020	0.020	0.000	0.000	0.000	0.000
405	A	446	LYS	1	0.813	0.914	50.482	-0.032	-0.032	0.000	0.000	0.000	0.000
406	A	447	THR	0	-0.059	-0.110	56.490	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	448	GLY	0	0.173	0.108	60.035	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	449	GLU	-1	-0.946	-0.972	57.235	0.029	0.029	0.000	0.000	0.000	0.000
409	A	450	SER	0	-0.061	-0.023	56.111	0.002	0.002	0.000	0.000	0.000	0.000
410	A	451	ARG	1	0.708	0.912	56.781	-0.026	-0.026	0.000	0.000	0.000	0.000
411	A	452	LYS	1	0.856	0.915	53.321	-0.034	-0.034	0.000	0.000	0.000	0.000
412	A	453	ALA	0	0.051	0.016	58.416	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	454	PRO	0	0.011	0.025	60.860	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	455	LEU	0	0.039	0.003	61.496	0.000	0.000	0.000	0.000	0.000	0.000
415	A	456	ILE	0	-0.046	-0.007	63.200	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	457	PRO	0	-0.063	-0.034	60.404	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	458	LEU	0	0.064	0.034	57.564	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	459	LEU	0	0.024	0.034	60.135	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	460	LYS	1	0.890	0.951	62.773	-0.018	-0.018	0.000	0.000	0.000	0.000
420	A	461	GLN	0	-0.056	-0.030	54.648	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	462	THR	0	0.003	0.001	58.742	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	463	VAL	0	-0.004	0.013	59.995	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	464	LYS	1	0.859	0.934	55.006	-0.014	-0.014	0.000	0.000	0.000	0.000
424	A	465	LEU	0	-0.063	-0.038	54.047	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	466	ILE	0	0.034	0.018	57.499	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	467	ARG	1	0.798	0.860	59.404	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	468	GLN	0	-0.042	-0.008	56.173	0.000	0.000	0.000	0.000	0.000	0.000
428	A	469	LYN	0	-0.059	-0.026	51.217	0.000	0.000	0.000	0.000	0.000	0.000
429	A	470	ALA	0	0.083	0.049	56.348	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	471	ASP	-1	-0.912	-0.891	53.477	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	472	PHE	0	0.017	-0.032	52.711	0.000	0.000	0.000	0.000	0.000	0.000
432	A	473	GLN	0	-0.015	-0.035	53.778	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	474	LEU	0	-0.020	0.004	48.906	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	475	GLU	-1	-0.887	-0.931	47.023	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	476	VAL	0	-0.014	-0.043	51.898	0.002	0.002	0.000	0.000	0.000	0.000
436	A	477	GLY	0	0.045	0.011	54.570	0.002	0.002	0.000	0.000	0.000	0.000
437	A	478	TYR	0	0.006	0.013	52.086	0.001	0.001	0.000	0.000	0.000	0.000
438	A	479	TYR	0	0.020	-0.017	48.608	0.003	0.003	0.000	0.000	0.000	0.000
439	A	480	ALA	0	0.005	0.020	55.246	0.002	0.002	0.000	0.000	0.000	0.000
440	A	481	GLN	0	0.021	0.020	58.565	0.000	0.000	0.000	0.000	0.000	0.000
441	A	482	GLY	0	0.045	0.027	57.808	0.001	0.001	0.000	0.000	0.000	0.000
442	A	483	ILE	0	-0.016	-0.012	55.616	0.001	0.001	0.000	0.000	0.000	0.000
443	A	484	LEU	0	0.012	0.006	59.536	0.001	0.001	0.000	0.000	0.000	0.000
444	A	485	SER	0	0.041	0.009	61.828	0.000	0.000	0.000	0.000	0.000	0.000
445	A	486	SER	0	-0.034	-0.030	59.999	0.001	0.001	0.000	0.000	0.000	0.000
446	A	487	ILE	0	-0.036	-0.022	62.059	0.001	0.001	0.000	0.000	0.000	0.000
447	A	488	VAL	0	-0.041	-0.024	64.558	0.000	0.000	0.000	0.000	0.000	0.000
448	A	489	CYS	0	-0.021	-0.012	65.342	0.000	0.000	0.000	0.000	0.000	0.000
449	A	490	LEU	0	-0.007	0.026	62.760	0.001	0.001	0.000	0.000	0.000	0.000
450	A	491	ASN	0	0.064	0.048	66.725	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	492	ASN	0	-0.023	-0.019	67.875	0.001	0.001	0.000	0.000	0.000	0.000
452	A	493	GLU	-1	-0.893	-0.950	64.772	0.024	0.024	0.000	0.000	0.000	0.000
453	A	494	PHE	0	-0.056	-0.027	62.890	0.001	0.001	0.000	0.000	0.000	0.000
454	A	495	ASP	-1	-0.938	-0.976	68.712	0.020	0.020	0.000	0.000	0.000	0.000
455	A	496	GLU	-1	-0.742	-0.842	66.178	0.022	0.022	0.000	0.000	0.000	0.000
456	A	497	PRO	0	0.055	-0.004	70.688	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	498	LEU	0	-0.048	-0.033	71.477	0.000	0.000	0.000	0.000	0.000	0.000
458	A	499	PHE	0	0.117	0.050	66.625	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	500	GLU	-1	-0.768	-0.832	70.593	0.012	0.012	0.000	0.000	0.000	0.000
460	A	501	GLN	0	-0.010	-0.012	72.232	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	502	TRP	0	0.058	0.018	66.477	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	503	ARG	1	0.798	0.875	67.564	-0.013	-0.013	0.000	0.000	0.000	0.000
463	A	504	ILE	0	0.002	0.005	68.482	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	505	ASN	0	-0.066	-0.024	68.095	0.000	0.000	0.000	0.000	0.000	0.000
465	A	506	ALA	0	0.030	0.008	64.021	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	507	LEU	0	0.018	0.014	65.299	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	508	THR	0	-0.003	-0.022	67.355	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	509	SER	0	-0.062	-0.043	64.618	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	510	ILE	0	0.017	0.003	61.862	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	511	LEU	0	-0.002	0.001	64.164	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	512	VAL	0	-0.026	-0.002	67.104	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	513	VAL	0	-0.025	-0.012	60.829	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	514	LEU	0	-0.013	-0.001	59.247	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	515	PRO	0	0.064	0.050	63.648	0.000	0.000	0.000	0.000	0.000	0.000
475	A	516	GLU	-1	-0.858	-0.938	63.984	-0.008	-0.008	0.000	0.000	0.000	0.000
476	A	517	LYN	0	-0.101	-0.057	59.582	0.000	0.000	0.000	0.000	0.000	0.000
477	A	518	VAL	0	0.001	-0.016	65.034	0.001	0.001	0.000	0.000	0.000	0.000
478	A	519	ASN	0	-0.040	-0.019	66.867	0.001	0.001	0.000	0.000	0.000	0.000
479	A	520	GLY	0	0.014	0.004	65.785	0.000	0.000	0.000	0.000	0.000	0.000
480	A	521	ALA	0	0.007	0.002	66.855	0.001	0.001	0.000	0.000	0.000	0.000
481	A	522	ILE	0	0.031	-0.003	68.652	0.001	0.001	0.000	0.000	0.000	0.000
482	A	523	ASN	0	-0.024	-0.011	68.487	0.000	0.000	0.000	0.000	0.000	0.000
483	A	524	ILE	0	-0.032	-0.004	65.361	0.001	0.001	0.000	0.000	0.000	0.000
484	A	525	LEU	0	-0.012	0.007	69.969	0.001	0.001	0.000	0.000	0.000	0.000
485	A	526	PHE	0	-0.046	-0.012	73.425	0.000	0.000	0.000	0.000	0.000	0.000
486	A	527	ASN	0	0.021	-0.005	70.080	0.001	0.001	0.000	0.000	0.000	0.000
487	A	528	SER	0	0.011	0.028	68.739	0.001	0.001	0.000	0.000	0.000	0.000
488	A	529	GLU	-1	-0.924	-0.966	70.857	0.010	0.010	0.000	0.000	0.000	0.000
489	A	530	LEU	0	-0.020	-0.006	69.793	0.001	0.001	0.000	0.000	0.000	0.000
490	A	531	SER	0	0.011	-0.025	73.106	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	532	LEU	0	0.031	0.017	75.620	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	533	GLN	0	0.037	0.021	75.021	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	534	GLN	0	0.044	0.034	70.202	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	535	ARG	1	0.831	0.918	73.522	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	536	MET	0	-0.034	0.001	75.661	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	537	SER	0	-0.021	-0.032	73.328	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	538	LEU	0	0.027	0.023	70.190	0.000	0.000	0.000	0.000	0.000	0.000
498	A	539	LEU	0	0.006	0.005	73.126	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	540	SER	0	-0.009	-0.024	75.619	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	541	ALA	0	-0.011	0.008	70.892	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	542	LEU	0	0.011	0.032	71.940	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	543	GLY	0	0.028	0.016	74.092	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	544	LEU	0	-0.029	-0.024	74.048	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	545	SER	0	0.005	-0.019	70.776	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	546	ALA	0	0.017	0.013	72.556	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	547	ARG	1	0.817	0.885	75.130	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	548	GLU	-1	-0.782	-0.854	70.316	0.001	0.001	0.000	0.000	0.000	0.000
508	A	549	LEU	0	-0.060	-0.014	68.926	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	550	ARG	1	0.769	0.898	72.719	0.003	0.003	0.000	0.000	0.000	0.000
510	A	551	GLY	0	0.021	0.020	75.014	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	552	LEU	0	-0.053	-0.040	75.757	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	553	ASP	-1	-0.847	-0.903	76.739	0.001	0.001	0.000	0.000	0.000	0.000
513	A	611	THR	0	0.048	0.027	73.970	0.000	0.000	0.000	0.000	0.000	0.000
514	A	612	GLN	0	-0.026	-0.022	71.425	0.000	0.000	0.000	0.000	0.000	0.000
515	A	613	ASN	0	0.010	0.014	73.749	0.001	0.001	0.000	0.000	0.000	0.000
516	A	614	ARG	1	0.891	0.932	66.147	0.004	0.004	0.000	0.000	0.000	0.000
517	A	615	PHE	0	0.051	0.026	71.398	0.000	0.000	0.000	0.000	0.000	0.000
518	A	616	ARG	1	0.931	0.978	73.949	0.009	0.009	0.000	0.000	0.000	0.000
519	A	617	LYS	1	0.809	0.910	66.149	0.010	0.010	0.000	0.000	0.000	0.000
520	A	618	TYR	-1	-0.804	-0.911	66.702	-0.008	-0.008	0.000	0.000	0.000	0.000
521	A	619	ALA	0	-0.002	0.019	72.543	0.001	0.001	0.000	0.000	0.000	0.000
522	A	620	GLY	0	0.050	0.015	76.156	0.001	0.001	0.000	0.000	0.000	0.000
523	A	621	LEU	0	-0.025	-0.018	69.500	0.000	0.000	0.000	0.000	0.000	0.000
524	A	622	PHE	0	-0.010	-0.014	71.345	0.001	0.001	0.000	0.000	0.000	0.000
525	A	623	PHE	0	-0.012	-0.021	75.176	0.001	0.001	0.000	0.000	0.000	0.000
526	A	624	TYR	0	-0.016	-0.036	77.639	0.001	0.001	0.000	0.000	0.000	0.000
527	A	625	PRO	0	0.007	0.011	74.233	0.000	0.000	0.000	0.000	0.000	0.000
528	A	626	LEU	0	0.008	0.012	76.636	0.001	0.001	0.000	0.000	0.000	0.000
529	A	627	ALA	0	0.028	0.027	79.271	0.001	0.001	0.000	0.000	0.000	0.000
530	A	628	HIS	0	0.032	0.006	79.370	0.000	0.000	0.000	0.000	0.000	0.000
531	A	629	GLY	0	0.042	0.029	80.334	0.000	0.000	0.000	0.000	0.000	0.000
532	A	630	TRP	0	-0.033	-0.037	81.017	0.001	0.001	0.000	0.000	0.000	0.000
533	A	631	LEU	0	0.008	-0.011	84.422	0.000	0.000	0.000	0.000	0.000	0.000
534	A	632	ASN	0	-0.048	-0.029	81.297	0.000	0.000	0.000	0.000	0.000	0.000
535	A	633	GLY	0	-0.016	-0.003	83.430	0.000	0.000	0.000	0.000	0.000	0.000
536	A	634	ILE	0	0.016	0.034	84.467	0.000	0.000	0.000	0.000	0.000	0.000
537	A	635	ASP	-1	-0.931	-0.975	84.744	0.006	0.006	0.000	0.000	0.000	0.000
538	A	636	VAL	0	-0.040	-0.016	79.473	0.001	0.001	0.000	0.000	0.000	0.000
539	A	637	GLY	0	0.018	-0.022	79.668	0.000	0.000	0.000	0.000	0.000	0.000
540	A	638	THR	0	0.007	0.011	80.452	0.000	0.000	0.000	0.000	0.000	0.000
541	A	639	TYR	0	-0.054	-0.047	82.858	0.001	0.001	0.000	0.000	0.000	0.000
542	A	640	ASN	0	0.067	0.038	85.590	0.000	0.000	0.000	0.000	0.000	0.000
543	A	641	GLN	0	0.080	0.054	87.306	0.000	0.000	0.000	0.000	0.000	0.000
544	A	642	LEU	0	0.002	0.000	83.586	0.000	0.000	0.000	0.000	0.000	0.000
545	A	643	PHE	0	0.042	0.007	79.202	0.000	0.000	0.000	0.000	0.000	0.000
546	A	644	LYS	1	0.876	0.943	84.120	-0.005	-0.005	0.000	0.000	0.000	0.000
547	A	645	SER	0	0.016	-0.022	86.029	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	646	HIS	0	-0.044	0.005	78.752	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	647	TYR	0	0.006	-0.020	79.555	0.000	0.000	0.000	0.000	0.000	0.000
550	A	648	LEU	0	0.027	0.024	82.618	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	649	THR	0	0.011	-0.017	84.301	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	650	THR	0	-0.100	-0.051	79.405	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	651	LEU	0	0.037	0.023	80.961	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	652	ARG	1	0.917	0.957	82.360	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	653	ILE	0	-0.064	-0.033	79.787	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	654	ILE	0	0.055	0.025	76.994	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	655	TYR	0	0.010	-0.009	80.091	0.000	0.000	0.000	0.000	0.000	0.000
558	A	656	SER	0	0.006	0.004	83.066	0.000	0.000	0.000	0.000	0.000	0.000
559	A	657	CYS	0	-0.059	-0.034	78.381	0.000	0.000	0.000	0.000	0.000	0.000
560	A	658	ALA	0	-0.003	0.005	79.477	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	659	ASN	0	-0.037	-0.028	80.434	0.000	0.000	0.000	0.000	0.000	0.000
562	A	660	PRO	0	-0.062	-0.026	80.532	0.000	0.000	0.000	0.000	0.000	0.000
563	A	661	VAL	0	-0.015	-0.026	77.804	0.000	0.000	0.000	0.000	0.000	0.000
564	A	662	HIS	0	-0.015	-0.006	78.300	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	663	ASP	-1	-0.791	-0.856	80.073	-0.007	-0.007	0.000	0.000	0.000	0.000
566	A	664	PHE	0	0.033	-0.001	82.853	0.000	0.000	0.000	0.000	0.000	0.000
567	A	665	GLU	-1	-0.893	-0.929	84.499	-0.005	-0.005	0.000	0.000	0.000	0.000
568	A	666	SER	0	0.027	0.008	84.105	0.000	0.000	0.000	0.000	0.000	0.000
569	A	667	MET	0	-0.072	-0.026	79.178	0.001	0.001	0.000	0.000	0.000	0.000
570	A	668	THR	0	0.024	0.009	84.993	0.001	0.001	0.000	0.000	0.000	0.000
571	A	669	GLU	-1	-0.863	-0.910	88.501	-0.003	-0.003	0.000	0.000	0.000	0.000
572	A	670	LEU	0	-0.007	-0.014	83.805	0.000	0.000	0.000	0.000	0.000	0.000
573	A	671	MET	0	-0.008	0.008	86.232	0.001	0.001	0.000	0.000	0.000	0.000
574	A	672	ASN	0	-0.069	-0.033	88.462	0.001	0.001	0.000	0.000	0.000	0.000
575	A	673	HIS	0	0.022	0.016	90.211	0.001	0.001	0.000	0.000	0.000	0.000
576	A	674	ILE	0	0.007	0.008	85.378	0.000	0.000	0.000	0.000	0.000	0.000
577	A	675	ILE	0	-0.060	-0.035	89.690	0.000	0.000	0.000	0.000	0.000	0.000
578	A	676	SER	0	0.024	0.009	92.036	0.000	0.000	0.000	0.000	0.000	0.000
579	A	677	SER	0	-0.045	-0.009	91.294	0.000	0.000	0.000	0.000	0.000	0.000
580	A	678	ALA	0	-0.025	-0.023	90.841	0.000	0.000	0.000	0.000	0.000	0.000
581	A	679	ILE	0	-0.037	-0.027	92.577	0.000	0.000	0.000	0.000	0.000	0.000
582	A	680	GLU	-1	-0.945	-0.959	96.226	0.001	0.001	0.000	0.000	0.000	0.000
583	A	681	GLU	-1	-0.820	-0.919	91.054	0.004	0.004	0.000	0.000	0.000	0.000
584	A	682	GLY	0	-0.044	0.010	94.857	0.000	0.000	0.000	0.000	0.000	0.000
585	A	683	ILE	0	-0.143	-0.050	89.099	0.000	0.000	0.000	0.000	0.000	0.000
586	A	684	SER	0	-0.021	-0.007	91.359	0.000	0.000	0.000	0.000	0.000	0.000
587	A	685	LEU	0	0.021	0.021	88.050	0.000	0.000	0.000	0.000	0.000	0.000
588	A	686	ASN	0	0.013	-0.017	86.661	0.000	0.000	0.000	0.000	0.000	0.000
589	A	687	LYS	1	0.888	0.952	87.870	-0.003	-0.003	0.000	0.000	0.000	0.000
590	A	688	GLY	0	0.048	0.029	83.812	0.000	0.000	0.000	0.000	0.000	0.000

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