FMO DATABASE

FMODB ID: 53LRZ

Calculation Name: 1PJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PJR

Chain ID: A

ChEMBL ID:

UniProt ID: P56255

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	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	626
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14547457.505097
FMO2-HF: Nuclear repulsion	14295031.545272
FMO2-HF: Total energy	-252425.959824
FMO2-MP2: Total energy	-253164.562317

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.
-49.982	-53.347	39.941	-18.983	-17.593	-0.016

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 : -0.017 / q_NPA : 0.025

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	PHE	0	0.092	0.026	3.872	-0.135	2.601	-0.021	-1.521	-1.195	0.006
4	A	4	LEU	0	-0.001	0.031	6.942	0.677	0.677	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.002	-0.037	3.126	0.526	0.932	0.046	-0.126	-0.326	0.000
6	A	6	GLU	-1	-0.901	-0.966	2.169	-13.024	-8.978	3.353	-3.095	-4.304	-0.037
7	A	7	GLN	0	-0.041	-0.031	4.535	0.287	0.394	-0.001	-0.009	-0.098	0.000
8	A	8	LEU	0	-0.030	0.007	7.649	0.168	0.168	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.013	-0.003	2.514	-0.016	0.576	1.018	-0.243	-1.367	-0.002
10	A	10	ALA	0	-0.008	-0.001	6.104	-0.190	-0.190	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.045	-0.025	7.620	-0.226	-0.226	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.054	-0.014	9.012	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.062	0.034	10.150	0.154	0.154	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.901	0.919	10.181	-0.648	-0.648	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.756	-0.862	11.029	1.316	1.316	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.010	-0.009	12.344	0.167	0.167	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.035	-0.022	6.233	0.676	0.676	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.827	-0.897	8.840	2.757	2.757	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.039	0.027	10.418	0.080	0.080	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.069	-0.033	8.180	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.855	0.893	2.150	-22.977	-31.526	20.765	-7.481	-4.735	0.087
22	A	22	THR	0	-0.037	-0.013	8.189	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.032	-0.048	9.535	-0.245	-0.245	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.809	-0.843	12.212	1.159	1.159	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.020	0.011	15.100	0.085	0.085	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.022	0.006	18.542	0.030	0.030	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.033	-0.024	15.288	0.059	0.059	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.001	0.008	19.447	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.001	-0.013	16.281	0.057	0.057	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.028	0.008	20.189	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.022	-0.012	20.777	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.037	0.028	22.164	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.003	0.009	24.009	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.051	0.033	24.514	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.022	-0.010	19.870	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.020	0.003	18.695	0.070	0.070	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.827	0.881	18.380	-0.433	-0.433	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.045	0.010	18.558	0.080	0.080	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.876	0.961	13.994	-0.568	-0.568	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.051	0.028	13.618	0.077	0.077	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.026	0.020	14.401	0.161	0.161	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.030	-0.037	16.087	0.045	0.045	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.015	-0.007	10.947	-0.124	-0.124	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.877	0.936	11.310	-1.280	-1.280	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.014	-0.010	12.177	0.044	0.044	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.007	0.004	11.665	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.058	0.014	3.592	-1.716	-0.801	0.109	-0.282	-0.742	0.000
48	A	48	LEU	0	-0.016	-0.011	8.236	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.046	-0.002	10.331	-0.227	-0.227	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.013	-0.008	7.576	-0.235	-0.235	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.829	-0.887	1.830	-15.041	-18.697	14.673	-6.224	-4.792	-0.070
52	A	52	LYS	1	0.836	0.904	5.248	-2.448	-2.410	-0.001	-0.002	-0.034	0.000
53	A	53	HIS	0	-0.027	0.006	5.589	0.372	0.372	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.019	0.005	9.851	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.031	0.014	13.006	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.056	0.006	16.038	0.078	0.078	0.000	0.000	0.000	0.000
57	A	57	TRP	0	0.020	0.027	17.853	0.047	0.047	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.073	-0.043	17.599	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.012	0.000	14.510	0.078	0.078	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.046	-0.024	18.960	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.026	-0.013	20.454	0.078	0.078	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.032	0.028	22.472	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.010	-0.021	25.395	0.030	0.030	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.071	0.024	27.767	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.005	0.004	30.607	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.063	0.015	30.407	0.026	0.026	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.895	0.946	29.008	-0.231	-0.231	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.044	0.026	27.036	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.026	0.011	25.849	0.022	0.022	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.880	0.928	25.474	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.746	-0.846	24.810	0.260	0.260	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.017	0.000	20.795	0.031	0.031	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.836	0.900	20.955	-0.150	-0.150	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.828	-0.905	21.629	0.142	0.142	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.854	0.927	19.215	-0.312	-0.312	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.025	0.017	16.059	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.050	-0.032	17.018	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.071	-0.055	18.965	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.045	-0.008	13.279	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.004	-0.007	11.892	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.017	0.022	15.478	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.002	-0.020	19.149	0.049	0.049	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.002	0.006	16.193	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.032	0.013	18.210	0.054	0.054	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.846	-0.913	19.183	0.100	0.100	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.874	-0.938	21.551	0.122	0.122	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.026	0.028	17.893	0.024	0.024	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.067	-0.039	20.810	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.022	0.014	19.890	0.037	0.037	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.050	-0.030	23.824	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.019	0.017	27.516	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.051	0.019	30.265	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.086	0.034	32.122	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.027	-0.012	31.143	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.001	0.003	28.946	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.013	0.013	31.153	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.016	0.007	34.447	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.842	0.921	26.538	-0.151	-0.151	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.017	0.000	30.365	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.010	0.000	33.666	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.788	0.877	36.992	-0.103	-0.103	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.838	0.927	31.578	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.758	-0.862	35.374	0.102	0.102	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.023	0.013	38.370	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.797	-0.883	41.138	0.078	0.078	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.771	0.886	36.689	-0.108	-0.108	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.058	-0.030	42.252	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.004	0.008	45.010	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.026	-0.013	44.995	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.002	-0.010	45.073	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.860	0.897	39.539	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.046	-0.018	41.938	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.018	0.023	39.637	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.043	0.030	44.262	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.045	-0.037	40.746	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.021	-0.011	45.082	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.748	-0.848	46.474	0.098	0.098	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.002	-0.013	46.106	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.062	-0.048	49.045	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.790	-0.886	50.239	0.073	0.073	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.051	-0.038	47.539	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.013	0.006	51.839	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.016	-0.016	54.675	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.011	0.020	54.067	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.014	0.012	54.107	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.917	0.942	57.212	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.085	-0.032	59.870	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.026	0.007	57.449	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.019	-0.007	59.848	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.931	0.970	62.932	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.869	-0.923	63.107	0.059	0.059	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.810	0.910	61.593	-0.074	-0.074	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.047	-0.033	65.061	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.019	0.005	66.514	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.854	-0.941	62.810	0.072	0.072	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.036	0.022	63.728	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.804	0.875	64.663	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.973	0.979	62.246	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.050	-0.025	60.841	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.707	-0.837	57.329	0.087	0.087	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.007	-0.006	57.155	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.903	0.934	51.297	-0.094	-0.094	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.031	-0.001	53.112	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.033	0.016	53.679	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.020	-0.016	50.141	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.038	0.029	49.183	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.044	-0.039	48.948	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.022	-0.012	49.327	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.040	-0.031	45.023	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.018	0.008	45.043	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.023	-0.008	45.264	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.788	0.878	44.235	-0.117	-0.117	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.032	-0.036	40.269	0.018	0.018	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.808	-0.878	40.583	0.224	0.224	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.062	-0.021	38.807	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.021	-0.008	43.331	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.017	0.027	46.238	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.018	0.010	48.714	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.812	-0.907	51.663	0.106	0.106	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.026	-0.002	48.379	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.022	-0.008	50.625	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.045	0.008	52.464	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.849	0.939	53.687	-0.123	-0.123	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.856	0.906	48.585	-0.138	-0.138	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.005	0.003	55.040	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.039	-0.030	56.773	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.022	-0.020	58.332	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.010	0.000	61.287	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.002	0.011	55.677	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.681	-0.831	55.921	0.104	0.104	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.894	0.974	58.168	-0.085	-0.085	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.040	0.025	60.761	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.011	0.009	54.926	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.017	-0.038	56.144	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.878	-0.926	57.168	0.078	0.078	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.008	0.011	57.224	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.006	-0.022	48.590	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.035	-0.039	54.094	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.861	-0.922	55.521	0.071	0.071	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.034	-0.049	49.438	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.008	-0.020	47.846	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.003	0.010	52.323	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.731	0.833	54.982	-0.071	-0.071	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.011	0.005	48.724	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.006	0.007	49.318	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.915	0.956	51.430	-0.067	-0.067	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.025	-0.007	53.233	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	HIS	0	0.002	0.029	48.722	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.046	-0.024	48.054	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.003	0.003	42.795	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.714	-0.828	45.709	0.118	0.118	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.038	-0.020	40.117	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.818	-0.860	40.750	0.164	0.164	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.788	-0.878	41.991	0.129	0.129	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.061	0.005	38.363	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.060	0.004	35.513	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	MET	0	0.012	0.016	37.787	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.032	40.641	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.006	-0.002	34.849	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.013	0.018	36.089	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.016	-0.002	37.839	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.029	-0.010	37.180	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.033	-0.037	31.898	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.791	-0.878	36.869	0.199	0.199	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.843	0.931	39.441	-0.130	-0.130	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.018	-0.010	38.676	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.080	0.040	36.170	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.858	-0.920	34.483	0.128	0.128	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.062	-0.033	33.302	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.005	0.019	31.567	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.010	-0.023	30.145	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.011	-0.001	28.645	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.014	-0.007	27.500	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.017	-0.021	25.953	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.054	-0.025	24.212	0.039	0.039	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.796	0.915	22.921	-0.214	-0.214	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.007	-0.013	21.644	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.009	0.009	17.696	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.039	-0.050	13.688	0.031	0.031	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.029	0.018	18.404	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.003	0.005	16.819	0.232	0.232	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.028	-0.007	21.373	-0.076	-0.076	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.788	-0.885	23.139	0.553	0.553	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.835	-0.903	24.622	0.340	0.340	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.015	0.000	26.144	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.032	-0.036	28.040	0.017	0.017	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.788	-0.888	30.727	0.276	0.276	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.080	-0.025	31.258	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	229	ASN	0	0.071	0.041	33.301	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.812	0.859	35.517	-0.221	-0.221	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.026	0.026	36.815	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.009	-0.001	32.821	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.010	-0.025	31.568	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.037	-0.034	32.208	0.016	0.016	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.030	-0.013	31.450	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.011	-0.001	27.031	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.857	0.929	28.275	-0.328	-0.328	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.842	0.907	29.534	-0.214	-0.214	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.034	-0.011	26.835	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.020	0.015	24.873	0.012	0.012	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.900	-0.950	25.380	0.305	0.305	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.881	0.953	23.638	-0.323	-0.323	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.004	-0.005	21.120	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.043	-0.021	21.525	0.090	0.090	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.034	0.037	16.053	0.094	0.094	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.044	-0.014	19.542	-0.045	-0.045	0.000	0.000	0.000	0.000
247	A	247	CYS	0	-0.033	-0.003	17.664	0.059	0.059	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.027	0.013	19.692	-0.070	-0.070	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.011	-0.014	19.783	0.068	0.068	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.024	0.001	22.500	-0.062	-0.062	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.740	-0.849	24.862	0.456	0.456	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.048	0.012	27.429	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.752	-0.837	30.144	0.332	0.332	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.051	-0.052	27.334	-0.041	-0.041	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.009	-0.004	32.081	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.014	0.018	34.070	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.043	-0.042	34.642	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.879	0.931	38.712	-0.190	-0.190	0.000	0.000	0.000	0.000
259	A	259	TRP	0	0.013	-0.002	40.658	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.818	0.920	36.994	-0.208	-0.208	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.007	0.005	40.550	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.055	-0.011	35.909	0.008	0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.786	-0.901	36.019	0.258	0.258	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.063	0.030	33.555	0.022	0.022	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.047	0.002	33.424	0.029	0.029	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.092	-0.022	32.005	0.015	0.015	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.017	-0.009	26.601	0.027	0.027	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.018	0.013	28.878	0.036	0.036	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.042	-0.030	31.122	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.038	0.034	22.631	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.806	-0.912	25.680	0.519	0.519	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.845	0.916	27.449	-0.366	-0.366	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.816	-0.871	29.380	0.352	0.352	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.025	-0.013	25.070	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.003	0.007	25.979	0.042	0.042	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.047	-0.031	23.038	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.025	-0.006	21.791	0.076	0.076	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.800	0.893	13.485	-1.930	-1.930	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.000	-0.014	19.780	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.022	0.002	14.899	0.035	0.035	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.018	0.019	19.089	-0.047	-0.047	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.029	-0.027	16.117	0.071	0.071	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.825	-0.932	19.704	0.483	0.483	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.037	0.016	17.768	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.036	0.015	20.632	0.013	0.013	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.031	-0.036	16.840	0.020	0.020	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.786	0.889	22.817	-0.304	-0.304	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.015	-0.013	26.314	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.016	0.017	28.382	0.010	0.010	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.812	0.886	26.902	-0.231	-0.231	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.869	0.926	30.979	-0.141	-0.141	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.017	0.021	32.507	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.023	-0.013	27.137	0.008	0.008	0.000	0.000	0.000	0.000
294	A	294	GLN	0	-0.089	-0.040	31.296	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.059	0.023	33.855	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.029	-0.011	31.975	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.034	-0.038	29.353	0.022	0.022	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.793	-0.861	33.016	0.250	0.250	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.032	0.023	36.629	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.038	-0.024	32.535	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.810	-0.890	33.524	0.317	0.317	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.077	-0.029	36.264	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.043	-0.002	36.896	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.019	0.004	37.251	0.012	0.012	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.068	-0.025	36.976	0.020	0.020	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.759	0.842	31.118	-0.319	-0.319	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.809	0.897	27.753	-0.460	-0.460	0.000	0.000	0.000	0.000
308	A	308	PRO	0	-0.022	-0.017	29.003	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.812	0.891	24.985	-0.388	-0.388	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.726	0.830	26.636	-0.324	-0.324	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.001	0.019	25.044	0.026	0.026	0.000	0.000	0.000	0.000
312	A	312	TRP	0	0.024	0.010	19.666	-0.051	-0.051	0.000	0.000	0.000	0.000
313	A	313	THR	0	0.016	-0.005	23.623	0.012	0.012	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.899	-0.947	19.477	0.343	0.343	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.027	-0.002	24.043	-0.037	-0.037	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.023	0.002	26.892	0.004	0.004	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.843	-0.929	30.389	0.167	0.167	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.030	0.023	33.359	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.835	0.903	35.151	-0.103	-0.103	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.010	-0.001	38.019	0.010	0.010	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.030	-0.003	37.419	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.028	0.001	41.072	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	TYR	0	0.005	-0.021	44.535	0.005	0.005	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.097	-0.077	47.091	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.874	-0.920	50.387	0.094	0.094	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.002	0.003	53.228	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	MET	0	-0.013	-0.013	55.348	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.011	-0.004	58.125	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.743	-0.881	55.334	0.076	0.076	0.000	0.000	0.000	0.000
330	A	330	ALA	0	-0.017	-0.010	55.368	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.806	-0.884	56.425	0.075	0.075	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.719	-0.826	50.859	0.102	0.102	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.005	-0.006	51.723	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.038	-0.033	52.297	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.012	0.013	47.843	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	VAL	0	-0.019	-0.009	46.708	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.001	-0.006	48.417	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.005	0.000	50.346	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.888	0.917	42.167	-0.098	-0.098	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.039	-0.003	44.846	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.851	0.918	46.750	-0.054	-0.054	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.960	-0.979	48.892	0.065	0.065	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.006	0.008	43.674	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	VAL	0	0.002	0.020	44.077	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.841	-0.917	46.061	0.047	0.047	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.755	0.847	45.022	-0.065	-0.065	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.040	-0.006	44.313	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.855	-0.898	40.969	0.080	0.080	0.000	0.000	0.000	0.000
349	A	349	ARG	1	0.712	0.818	36.813	-0.094	-0.094	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.898	0.946	36.676	-0.072	-0.072	0.000	0.000	0.000	0.000
351	A	351	TYR	0	0.041	-0.012	41.628	0.006	0.006	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.834	0.911	35.169	-0.093	-0.093	0.000	0.000	0.000	0.000
353	A	353	ASP	-1	-0.829	-0.893	36.522	0.098	0.098	0.000	0.000	0.000	0.000
354	A	354	PHE	0	0.031	0.011	38.115	0.007	0.007	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.003	0.003	38.528	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	VAL	0	-0.011	-0.012	40.411	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.021	-0.010	37.848	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	TYR	0	0.068	0.033	42.477	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	ARG	1	0.791	0.874	44.134	-0.150	-0.150	0.000	0.000	0.000	0.000
360	A	360	THR	0	0.025	-0.005	45.651	0.005	0.005	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.008	-0.013	47.506	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.055	0.044	48.909	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	363	GLN	0	0.065	0.028	48.662	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	SER	0	-0.063	-0.038	49.027	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.825	0.902	50.623	-0.074	-0.074	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.080	0.027	53.937	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.004	0.012	48.427	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.753	-0.858	50.119	0.081	0.081	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.785	-0.860	52.075	0.061	0.061	0.000	0.000	0.000	0.000
370	A	370	MET	0	-0.035	0.003	53.553	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.018	-0.008	48.130	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	LEU	0	0.011	0.009	52.074	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.875	0.922	54.487	-0.064	-0.064	0.000	0.000	0.000	0.000
374	A	374	ALA	0	-0.046	-0.018	53.202	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.047	-0.029	54.155	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	376	ILE	0	-0.017	0.018	47.999	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	PRO	0	-0.006	0.012	46.599	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	TYR	0	0.035	-0.035	45.868	0.003	0.003	0.000	0.000	0.000	0.000
379	A	379	GLN	0	0.009	0.003	41.868	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.001	0.008	43.855	0.003	0.003	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.014	-0.002	37.527	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.009	-0.011	40.831	0.005	0.005	0.000	0.000	0.000	0.000
383	A	383	GLY	0	-0.024	-0.019	41.522	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.011	0.007	45.316	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.883	0.950	48.408	-0.069	-0.069	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.003	0.005	50.761	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	TYR	0	0.078	0.020	53.637	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	ASP	-1	-0.845	-0.932	51.327	0.071	0.071	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.788	0.901	49.455	-0.091	-0.091	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.833	0.915	53.496	-0.078	-0.078	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.763	-0.882	54.199	0.082	0.082	0.000	0.000	0.000	0.000
392	A	392	ILE	0	0.014	0.025	56.544	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.823	0.901	53.345	-0.071	-0.071	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.755	-0.826	59.265	0.063	0.063	0.000	0.000	0.000	0.000
395	A	395	ILE	0	0.010	0.015	61.436	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	396	LEU	0	0.023	0.006	60.534	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	397	ALA	0	-0.048	-0.012	63.314	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	398	TYR	0	0.019	-0.022	65.058	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	399	LEU	0	0.014	0.006	66.554	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.952	0.988	62.080	-0.048	-0.048	0.000	0.000	0.000	0.000
401	A	401	VAL	0	-0.025	-0.009	69.014	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	402	ILE	0	-0.006	0.004	71.244	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.004	0.008	71.818	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	404	ASN	0	-0.075	-0.067	72.959	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	405	PRO	0	0.002	0.009	72.847	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.859	-0.920	73.858	0.030	0.030	0.000	0.000	0.000	0.000
407	A	407	ASP	-1	-0.761	-0.843	67.446	0.038	0.038	0.000	0.000	0.000	0.000
408	A	408	ASP	-1	-0.815	-0.937	69.179	0.034	0.034	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.063	-0.018	63.705	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	SER	0	-0.062	-0.068	64.684	0.003	0.003	0.000	0.000	0.000	0.000
411	A	411	LEU	0	0.009	0.010	65.933	0.002	0.002	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.018	-0.024	65.392	0.002	0.002	0.000	0.000	0.000	0.000
413	A	413	ARG	1	0.795	0.901	56.819	-0.058	-0.058	0.000	0.000	0.000	0.000
414	A	414	ILE	0	-0.014	-0.014	63.402	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	ILE	0	0.029	0.030	65.868	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	ASN	0	-0.008	-0.006	65.176	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	VAL	0	-0.046	0.015	60.636	0.003	0.003	0.000	0.000	0.000	0.000
418	A	418	PRO	0	0.043	0.021	63.703	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	LYS	1	0.938	0.983	59.742	-0.070	-0.070	0.000	0.000	0.000	0.000
420	A	420	ARG	1	0.807	0.892	66.221	-0.049	-0.049	0.000	0.000	0.000	0.000
421	A	421	GLY	0	-0.008	-0.010	67.936	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.019	-0.009	69.287	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	GLY	0	0.051	0.027	71.851	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	ALA	0	-0.025	-0.016	72.862	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.016	0.000	68.794	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	THR	0	-0.077	-0.054	66.542	0.003	0.003	0.000	0.000	0.000	0.000
427	A	427	ILE	0	-0.017	-0.007	67.685	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	428	ASP	-1	-0.924	-0.946	64.200	0.046	0.046	0.000	0.000	0.000	0.000
429	A	441	LEU	0	-0.012	-0.008	72.373	0.000	0.000	0.000	0.000	0.000	0.000
430	A	442	PHE	0	-0.010	-0.013	74.226	0.000	0.000	0.000	0.000	0.000	0.000
431	A	443	GLU	-1	-0.871	-0.936	76.726	0.024	0.024	0.000	0.000	0.000	0.000
432	A	444	ALA	0	0.037	0.017	76.262	0.000	0.000	0.000	0.000	0.000	0.000
433	A	445	LEU	0	-0.057	-0.040	73.830	0.000	0.000	0.000	0.000	0.000	0.000
434	A	446	GLY	0	-0.020	0.001	77.931	0.001	0.001	0.000	0.000	0.000	0.000
435	A	447	GLU	-1	-0.949	-0.973	81.510	0.023	0.023	0.000	0.000	0.000	0.000
436	A	448	LEU	0	0.000	0.001	79.170	0.000	0.000	0.000	0.000	0.000	0.000
437	A	449	GLU	-1	-0.979	-1.002	80.603	0.027	0.027	0.000	0.000	0.000	0.000
438	A	450	MET	0	-0.061	-0.014	81.385	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	451	ILE	0	-0.018	-0.012	76.168	0.000	0.000	0.000	0.000	0.000	0.000
440	A	452	GLY	0	-0.005	0.009	79.006	0.000	0.000	0.000	0.000	0.000	0.000
441	A	453	LEU	0	-0.044	-0.023	74.540	0.001	0.001	0.000	0.000	0.000	0.000
442	A	454	GLY	0	0.041	0.007	77.368	0.000	0.000	0.000	0.000	0.000	0.000
443	A	455	ALA	0	0.049	0.015	77.583	0.001	0.001	0.000	0.000	0.000	0.000
444	A	456	LYS	1	0.929	0.978	74.467	-0.043	-0.043	0.000	0.000	0.000	0.000
445	A	457	ALA	0	0.023	0.007	74.163	0.001	0.001	0.000	0.000	0.000	0.000
446	A	458	ALA	0	0.072	0.041	75.480	0.000	0.000	0.000	0.000	0.000	0.000
447	A	459	GLY	0	0.019	0.009	78.592	0.000	0.000	0.000	0.000	0.000	0.000
448	A	460	ALA	0	-0.073	-0.047	73.688	0.001	0.001	0.000	0.000	0.000	0.000
449	A	461	LEU	0	0.023	0.009	72.908	0.001	0.001	0.000	0.000	0.000	0.000
450	A	462	ALA	0	0.053	0.027	75.952	0.000	0.000	0.000	0.000	0.000	0.000
451	A	463	ALA	0	-0.023	-0.008	76.987	0.000	0.000	0.000	0.000	0.000	0.000
452	A	464	PHE	0	-0.005	0.003	70.468	0.001	0.001	0.000	0.000	0.000	0.000
453	A	465	ARG	1	0.824	0.899	75.199	-0.031	-0.031	0.000	0.000	0.000	0.000
454	A	466	SER	0	-0.017	-0.015	77.535	0.000	0.000	0.000	0.000	0.000	0.000
455	A	467	GLN	0	-0.010	-0.023	73.685	0.000	0.000	0.000	0.000	0.000	0.000
456	A	468	LEU	0	0.001	0.015	73.476	0.000	0.000	0.000	0.000	0.000	0.000
457	A	469	GLU	-1	-0.874	-0.916	75.994	0.032	0.032	0.000	0.000	0.000	0.000
458	A	470	GLN	0	0.005	-0.001	79.112	0.001	0.001	0.000	0.000	0.000	0.000
459	A	471	TRP	0	-0.001	-0.021	71.640	0.000	0.000	0.000	0.000	0.000	0.000
460	A	472	THR	0	-0.037	-0.027	76.795	0.000	0.000	0.000	0.000	0.000	0.000
461	A	473	GLN	0	-0.004	-0.004	78.198	0.000	0.000	0.000	0.000	0.000	0.000
462	A	474	LEU	0	-0.011	-0.008	76.951	0.000	0.000	0.000	0.000	0.000	0.000
463	A	475	GLN	0	-0.057	-0.039	75.939	0.001	0.001	0.000	0.000	0.000	0.000
464	A	476	GLU	-1	-0.963	-0.969	77.689	0.030	0.030	0.000	0.000	0.000	0.000
465	A	477	TYR	0	-0.108	-0.055	80.666	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	478	VAL	0	-0.037	-0.003	75.895	0.001	0.001	0.000	0.000	0.000	0.000
467	A	479	SER	0	-0.025	-0.039	74.179	0.000	0.000	0.000	0.000	0.000	0.000
468	A	480	VAL	0	0.019	0.004	69.245	0.001	0.001	0.000	0.000	0.000	0.000
469	A	481	THR	0	-0.019	-0.054	69.489	0.002	0.002	0.000	0.000	0.000	0.000
470	A	482	GLU	-1	-0.872	-0.893	70.552	0.046	0.046	0.000	0.000	0.000	0.000
471	A	483	LEU	0	0.016	0.018	72.190	0.001	0.001	0.000	0.000	0.000	0.000
472	A	484	VAL	0	0.015	0.006	65.990	0.001	0.001	0.000	0.000	0.000	0.000
473	A	485	GLU	-1	-0.788	-0.892	68.140	0.062	0.062	0.000	0.000	0.000	0.000
474	A	486	GLU	-1	-0.804	-0.889	69.752	0.049	0.049	0.000	0.000	0.000	0.000
475	A	487	VAL	0	0.009	0.016	68.061	0.000	0.000	0.000	0.000	0.000	0.000
476	A	488	LEU	0	-0.034	-0.012	64.373	0.001	0.001	0.000	0.000	0.000	0.000
477	A	489	ASP	-1	-0.902	-0.926	67.405	0.057	0.057	0.000	0.000	0.000	0.000
478	A	490	LYS	1	0.806	0.884	70.079	-0.048	-0.048	0.000	0.000	0.000	0.000
479	A	491	SER	0	-0.052	-0.033	67.934	0.000	0.000	0.000	0.000	0.000	0.000
480	A	492	GLY	0	0.010	-0.010	68.136	0.000	0.000	0.000	0.000	0.000	0.000
481	A	493	TYR	0	-0.093	-0.075	59.537	0.004	0.004	0.000	0.000	0.000	0.000
482	A	494	ARG	1	0.821	0.872	63.029	-0.062	-0.062	0.000	0.000	0.000	0.000
483	A	495	GLU	-1	-0.788	-0.884	62.970	0.075	0.075	0.000	0.000	0.000	0.000
484	A	496	MET	0	-0.042	-0.020	59.014	0.001	0.001	0.000	0.000	0.000	0.000
485	A	497	LEU	0	0.001	0.001	57.069	0.003	0.003	0.000	0.000	0.000	0.000
486	A	498	LYS	1	0.948	0.981	58.858	-0.072	-0.072	0.000	0.000	0.000	0.000
487	A	499	ALA	0	-0.079	-0.029	60.927	0.002	0.002	0.000	0.000	0.000	0.000
488	A	500	GLU	-1	-0.881	-0.916	54.239	0.099	0.099	0.000	0.000	0.000	0.000
489	A	501	ARG	1	0.835	0.925	56.022	-0.091	-0.091	0.000	0.000	0.000	0.000
490	A	502	THR	0	-0.014	-0.017	51.137	0.006	0.006	0.000	0.000	0.000	0.000
491	A	503	ILE	0	0.049	0.009	47.274	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	504	GLU	-1	-0.847	-0.896	49.381	0.105	0.105	0.000	0.000	0.000	0.000
493	A	505	ALA	0	0.021	0.005	51.021	-0.004	-0.004	0.000	0.000	0.000	0.000
494	A	506	GLN	0	-0.039	-0.025	53.270	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	507	SER	0	0.021	0.032	50.582	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	508	ARG	1	0.754	0.835	50.527	-0.098	-0.098	0.000	0.000	0.000	0.000
497	A	509	LEU	0	-0.012	-0.010	55.249	-0.005	-0.005	0.000	0.000	0.000	0.000
498	A	510	GLU	-1	-0.849	-0.919	52.642	0.105	0.105	0.000	0.000	0.000	0.000
499	A	511	ASN	0	-0.045	-0.047	52.133	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	512	LEU	0	-0.010	-0.006	56.184	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	513	ASP	-1	-0.831	-0.916	59.724	0.071	0.071	0.000	0.000	0.000	0.000
502	A	514	GLU	-1	-0.807	-0.901	56.342	0.076	0.076	0.000	0.000	0.000	0.000
503	A	515	PHE	0	-0.028	-0.020	59.481	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	516	LEU	0	-0.017	-0.007	61.191	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	517	SER	0	-0.024	-0.009	60.903	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	518	VAL	0	-0.029	-0.004	60.562	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	519	THR	0	0.000	-0.014	63.507	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	520	LYS	1	0.888	0.952	66.674	-0.062	-0.062	0.000	0.000	0.000	0.000
509	A	521	HIS	0	0.015	0.021	65.074	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	522	PHE	0	0.043	0.026	66.997	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	523	GLU	-1	-0.756	-0.844	68.430	0.047	0.047	0.000	0.000	0.000	0.000
512	A	524	ASN	0	-0.107	-0.073	70.359	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	525	VAL	0	-0.058	-0.026	67.871	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	526	SER	0	-0.015	0.002	70.681	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	527	ASP	-1	-0.912	-0.953	72.843	0.034	0.034	0.000	0.000	0.000	0.000
516	A	528	ASP	-1	-0.875	-0.925	75.223	0.033	0.033	0.000	0.000	0.000	0.000
517	A	529	LYS	1	0.840	0.908	74.103	-0.039	-0.039	0.000	0.000	0.000	0.000
518	A	530	SER	0	-0.015	-0.022	74.677	0.001	0.001	0.000	0.000	0.000	0.000
519	A	531	LEU	0	0.025	0.004	70.317	0.001	0.001	0.000	0.000	0.000	0.000
520	A	532	ILE	0	0.043	0.012	71.180	0.001	0.001	0.000	0.000	0.000	0.000
521	A	533	ALA	0	0.026	0.039	71.330	0.000	0.000	0.000	0.000	0.000	0.000
522	A	534	PHE	0	0.010	0.007	64.804	0.001	0.001	0.000	0.000	0.000	0.000
523	A	535	LEU	0	-0.048	-0.037	66.424	0.001	0.001	0.000	0.000	0.000	0.000
524	A	536	THR	0	-0.064	-0.032	66.547	0.000	0.000	0.000	0.000	0.000	0.000
525	A	537	ASP	-1	-0.894	-0.948	65.791	0.045	0.045	0.000	0.000	0.000	0.000
526	A	538	LEU	0	0.001	-0.015	61.827	0.002	0.002	0.000	0.000	0.000	0.000
527	A	539	ALA	0	-0.088	-0.028	61.968	0.001	0.001	0.000	0.000	0.000	0.000
528	A	540	LEU	0	-0.037	-0.013	62.247	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	541	ILE	0	-0.043	-0.013	59.254	0.001	0.001	0.000	0.000	0.000	0.000
530	A	542	SER	0	-0.058	-0.033	56.929	0.004	0.004	0.000	0.000	0.000	0.000
531	A	556	GLY	0	0.005	-0.002	40.495	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	557	ASP	-1	-0.921	-0.984	40.405	0.072	0.072	0.000	0.000	0.000	0.000
533	A	558	ALA	0	0.001	-0.005	42.046	-0.005	-0.005	0.000	0.000	0.000	0.000
534	A	559	VAL	0	0.040	0.032	41.984	0.006	0.006	0.000	0.000	0.000	0.000
535	A	560	MET	0	-0.059	-0.019	37.090	0.000	0.000	0.000	0.000	0.000	0.000
536	A	561	LEU	0	0.021	0.016	41.731	0.006	0.006	0.000	0.000	0.000	0.000
537	A	562	MET	0	-0.046	-0.016	38.668	0.004	0.004	0.000	0.000	0.000	0.000
538	A	563	THR	0	0.046	0.027	41.776	0.003	0.003	0.000	0.000	0.000	0.000
539	A	564	LEU	0	0.061	0.025	38.699	0.006	0.006	0.000	0.000	0.000	0.000
540	A	565	HIS	0	-0.007	-0.008	38.105	0.004	0.004	0.000	0.000	0.000	0.000
541	A	566	ALA	0	-0.081	-0.034	37.999	0.009	0.009	0.000	0.000	0.000	0.000
542	A	567	ALA	0	0.052	0.027	36.169	0.000	0.000	0.000	0.000	0.000	0.000
543	A	568	LYS	1	0.780	0.888	30.826	-0.296	-0.296	0.000	0.000	0.000	0.000
544	A	569	GLY	0	-0.043	-0.023	29.073	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	570	LEU	0	-0.057	-0.019	29.199	0.005	0.005	0.000	0.000	0.000	0.000
546	A	571	GLU	-1	-0.858	-0.915	26.573	0.292	0.292	0.000	0.000	0.000	0.000
547	A	572	PHE	0	0.043	0.005	31.313	-0.013	-0.013	0.000	0.000	0.000	0.000
548	A	573	PRO	0	0.018	0.026	33.724	0.006	0.006	0.000	0.000	0.000	0.000
549	A	574	VAL	0	-0.001	-0.002	34.909	0.003	0.003	0.000	0.000	0.000	0.000
550	A	575	VAL	0	-0.011	-0.002	36.038	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	576	PHE	0	0.031	0.017	39.199	0.000	0.000	0.000	0.000	0.000	0.000
552	A	577	LEU	0	-0.043	-0.020	39.291	0.005	0.005	0.000	0.000	0.000	0.000
553	A	578	ILE	0	-0.008	-0.007	43.434	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	579	GLY	0	-0.011	-0.009	47.179	0.004	0.004	0.000	0.000	0.000	0.000
555	A	580	MET	0	-0.039	-0.008	43.366	0.007	0.007	0.000	0.000	0.000	0.000
556	A	581	GLU	-1	-0.677	-0.826	48.090	0.104	0.104	0.000	0.000	0.000	0.000
557	A	582	GLU	-1	-0.784	-0.869	49.250	0.144	0.144	0.000	0.000	0.000	0.000
558	A	583	GLY	0	0.054	0.030	50.887	-0.006	-0.006	0.000	0.000	0.000	0.000
559	A	584	ILE	0	-0.058	-0.012	49.270	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	585	PHE	0	-0.044	-0.043	41.084	0.007	0.007	0.000	0.000	0.000	0.000
561	A	586	PRO	0	0.050	0.047	45.934	0.001	0.001	0.000	0.000	0.000	0.000
562	A	587	HIS	0	0.026	0.015	47.034	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	588	ASN	0	0.001	-0.007	49.058	0.003	0.003	0.000	0.000	0.000	0.000
564	A	589	ARG	1	0.759	0.877	46.237	-0.148	-0.148	0.000	0.000	0.000	0.000
565	A	590	SER	0	-0.016	-0.032	47.161	0.001	0.001	0.000	0.000	0.000	0.000
566	A	591	LEU	0	-0.027	-0.010	49.000	0.003	0.003	0.000	0.000	0.000	0.000
567	A	592	GLU	-1	-0.931	-0.950	51.724	0.118	0.118	0.000	0.000	0.000	0.000
568	A	593	ASP	-1	-0.840	-0.921	47.462	0.172	0.172	0.000	0.000	0.000	0.000
569	A	594	ASP	-1	-0.852	-0.930	45.482	0.171	0.171	0.000	0.000	0.000	0.000
570	A	595	ASP	-1	-0.904	-0.958	42.563	0.219	0.219	0.000	0.000	0.000	0.000
571	A	596	GLU	-1	-0.901	-0.922	42.597	0.175	0.175	0.000	0.000	0.000	0.000
572	A	597	MET	0	-0.036	-0.017	44.031	0.004	0.004	0.000	0.000	0.000	0.000
573	A	598	GLU	-1	-0.761	-0.847	39.227	0.254	0.254	0.000	0.000	0.000	0.000
574	A	599	GLU	-1	-0.799	-0.885	38.898	0.247	0.247	0.000	0.000	0.000	0.000
575	A	600	GLU	-1	-0.746	-0.862	39.961	0.163	0.163	0.000	0.000	0.000	0.000
576	A	601	ARG	1	0.835	0.908	38.903	-0.203	-0.203	0.000	0.000	0.000	0.000
577	A	602	ARG	1	0.803	0.888	35.125	-0.248	-0.248	0.000	0.000	0.000	0.000
578	A	603	LEU	0	-0.048	-0.036	36.107	0.006	0.006	0.000	0.000	0.000	0.000
579	A	604	ALA	0	0.029	0.025	38.134	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	605	TYR	0	0.003	-0.004	28.620	0.006	0.006	0.000	0.000	0.000	0.000
581	A	606	VAL	0	-0.048	-0.009	32.318	0.008	0.008	0.000	0.000	0.000	0.000
582	A	607	GLY	0	0.018	0.014	34.193	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	608	ILE	0	0.004	0.002	34.602	-0.004	-0.004	0.000	0.000	0.000	0.000
584	A	609	THR	0	-0.033	-0.047	30.238	0.002	0.002	0.000	0.000	0.000	0.000
585	A	610	ARG	1	0.781	0.889	29.669	-0.249	-0.249	0.000	0.000	0.000	0.000
586	A	611	ALA	0	0.025	0.027	32.638	-0.005	-0.005	0.000	0.000	0.000	0.000
587	A	612	GLU	-1	-0.923	-0.946	29.749	0.189	0.189	0.000	0.000	0.000	0.000
588	A	613	GLU	-1	-0.859	-0.920	31.769	0.119	0.119	0.000	0.000	0.000	0.000
589	A	614	GLU	-1	-0.805	-0.876	34.288	0.102	0.102	0.000	0.000	0.000	0.000
590	A	615	LEU	0	0.012	0.011	36.804	0.004	0.004	0.000	0.000	0.000	0.000
591	A	616	VAL	0	-0.018	-0.007	38.889	-0.004	-0.004	0.000	0.000	0.000	0.000
592	A	617	LEU	0	-0.007	0.000	41.414	0.004	0.004	0.000	0.000	0.000	0.000
593	A	618	THR	0	-0.032	-0.052	44.879	-0.005	-0.005	0.000	0.000	0.000	0.000
594	A	619	SER	0	0.042	0.034	48.516	0.006	0.006	0.000	0.000	0.000	0.000
595	A	620	ALA	0	-0.048	-0.017	51.400	-0.004	-0.004	0.000	0.000	0.000	0.000
596	A	621	GLN	0	-0.062	-0.036	55.172	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	622	MET	0	-0.049	-0.024	58.234	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	623	ARG	1	0.716	0.817	52.565	-0.098	-0.098	0.000	0.000	0.000	0.000
599	A	624	THR	0	-0.004	-0.004	58.740	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	625	LEU	0	-0.026	-0.014	53.417	0.001	0.001	0.000	0.000	0.000	0.000
601	A	626	PHE	0	-0.004	-0.010	53.222	0.000	0.000	0.000	0.000	0.000	0.000
602	A	627	GLY	0	0.021	0.023	58.850	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	628	ASN	0	-0.121	-0.048	59.701	-0.002	-0.002	0.000	0.000	0.000	0.000
604	A	629	ILE	0	0.019	0.004	61.252	0.001	0.001	0.000	0.000	0.000	0.000
605	A	630	GLN	0	-0.070	-0.040	56.296	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	631	MET	0	0.000	-0.022	59.425	-0.003	-0.003	0.000	0.000	0.000	0.000
607	A	632	ASP	-1	-0.850	-0.892	55.151	0.097	0.097	0.000	0.000	0.000	0.000
608	A	633	PRO	0	0.002	-0.004	54.017	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	634	PRO	0	0.047	0.018	51.312	0.004	0.004	0.000	0.000	0.000	0.000
610	A	635	SER	0	-0.054	-0.039	46.648	0.004	0.004	0.000	0.000	0.000	0.000
611	A	636	ARG	1	0.909	0.915	45.518	-0.147	-0.147	0.000	0.000	0.000	0.000
612	A	637	PHE	0	-0.001	-0.015	42.521	0.005	0.005	0.000	0.000	0.000	0.000
613	A	638	LEU	0	-0.051	-0.028	43.202	0.006	0.006	0.000	0.000	0.000	0.000
614	A	639	ASN	0	-0.046	-0.022	45.655	-0.007	-0.007	0.000	0.000	0.000	0.000
615	A	640	GLU	-1	-0.828	-0.902	41.468	0.184	0.184	0.000	0.000	0.000	0.000
616	A	641	ILE	0	-0.023	-0.004	39.595	0.012	0.012	0.000	0.000	0.000	0.000
617	A	642	PRO	0	-0.030	-0.006	38.743	-0.008	-0.008	0.000	0.000	0.000	0.000
618	A	643	ALA	0	0.083	0.012	41.915	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	644	HIS	0	-0.027	-0.009	38.098	-0.009	-0.009	0.000	0.000	0.000	0.000
620	A	645	LEU	0	-0.035	-0.019	37.479	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	646	LEU	0	0.006	0.011	41.111	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	647	GLU	-1	-0.920	-0.952	44.147	0.095	0.095	0.000	0.000	0.000	0.000
623	A	648	THR	0	-0.021	-0.023	46.078	0.002	0.002	0.000	0.000	0.000	0.000
624	A	649	ALA	0	-0.007	0.000	49.338	-0.005	-0.005	0.000	0.000	0.000	0.000
625	A	650	SER	0	-0.002	-0.008	50.249	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	651	ARG	1	0.972	1.000	52.284	-0.066	-0.066	0.000	0.000	0.000	0.000

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