FMO DATABASE

FMODB ID: ZNYYN

Calculation Name: 2OLS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OLS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K0I2

Base Structure: X-ray

Registration Date: 2023-09-26

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	734
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17041356.716757
FMO2-HF: Nuclear repulsion	16755441.922575
FMO2-HF: Total energy	-285914.794182
FMO2-MP2: Total energy	-286740.236061

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-37.725	-33.55	12.16	-8.228	-8.109	-0.075

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.001

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	6	VAL	0	0.035	0.016	3.204	-0.032	2.468	0.005	-1.318	-1.187	0.000
4	A	7	ILE	0	-0.035	-0.020	3.102	-1.410	-0.045	0.083	-0.670	-0.778	-0.006
5	A	8	TRP	0	0.030	0.019	5.123	-0.214	-0.190	-0.001	-0.001	-0.022	0.000
6	A	9	PHE	0	-0.002	0.001	8.571	0.296	0.296	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.852	-0.931	11.483	0.873	0.873	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.097	-0.053	8.240	0.300	0.300	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.054	-0.017	7.738	0.376	0.376	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.840	0.886	10.951	-1.075	-1.075	0.000	0.000	0.000	0.000
11	A	14	MET	0	0.030	0.006	13.329	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.007	-0.011	12.879	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.830	-0.894	9.303	2.210	2.210	0.000	0.000	0.000	0.000
14	A	17	VAL	0	0.013	0.001	10.647	-0.260	-0.260	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.896	-0.954	11.461	-0.408	-0.408	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.806	0.888	4.822	-3.124	-3.124	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.032	0.007	7.948	-0.630	-0.630	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.072	0.068	10.252	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.025	-0.007	13.948	0.135	0.135	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.911	0.961	16.822	0.326	0.326	0.000	0.000	0.000	0.000
21	A	24	ASN	0	0.054	0.007	11.880	0.148	0.148	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.011	0.015	13.146	0.121	0.121	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.053	0.002	14.001	0.125	0.125	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.036	-0.014	15.324	0.044	0.044	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.052	0.030	13.525	0.028	0.028	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.780	-0.824	14.459	0.803	0.803	0.000	0.000	0.000	0.000
27	A	30	MET	0	-0.039	-0.017	17.281	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.012	-0.004	15.402	0.006	0.006	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.032	-0.033	15.354	0.016	0.016	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.063	-0.029	17.442	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.006	-0.013	20.846	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.017	0.008	20.389	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.956	-0.969	23.276	0.452	0.452	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.865	0.935	25.643	-0.316	-0.316	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.015	0.006	27.008	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.011	0.008	23.676	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.859	0.930	23.795	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.005	0.004	18.551	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	42	PRO	0	-0.008	0.005	19.576	0.034	0.034	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.052	0.018	15.985	0.014	0.014	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.027	-0.019	13.565	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	45	PHE	0	-0.005	0.005	8.327	0.138	0.138	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.026	0.016	8.306	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	47	THR	0	0.054	0.041	6.930	-0.179	-0.179	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.020	-0.009	3.750	0.426	1.212	0.004	-0.391	-0.400	0.001
46	A	49	ALA	0	0.011	-0.006	6.945	-0.309	-0.309	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.892	-0.958	1.895	-31.299	-33.134	12.034	-5.071	-5.129	-0.064
48	A	51	ALA	0	0.040	0.035	6.244	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	52	TYR	0	-0.020	-0.013	7.231	0.724	0.724	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.872	0.918	8.496	2.238	2.238	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.005	0.024	7.412	0.452	0.452	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.049	-0.040	9.491	0.466	0.466	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.005	0.005	12.340	0.289	0.289	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.017	0.001	12.485	0.235	0.235	0.000	0.000	0.000	0.000
55	A	58	HIS	0	0.031	0.024	14.330	0.216	0.216	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.039	0.000	16.502	0.064	0.064	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.036	0.030	18.229	0.081	0.081	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.075	-0.061	18.159	0.093	0.093	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.037	-0.017	15.871	0.079	0.079	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.815	-0.928	17.579	-1.125	-1.125	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.877	0.966	20.755	0.786	0.786	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.003	-0.006	19.364	0.073	0.073	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.007	-0.007	20.795	0.087	0.087	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.005	0.011	22.821	0.058	0.058	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.064	-0.036	25.984	0.052	0.052	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.022	-0.035	23.316	0.037	0.037	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.010	0.024	26.842	0.030	0.030	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.902	0.964	28.266	0.424	0.424	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.028	-0.027	29.621	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.823	-0.899	31.935	-0.268	-0.268	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.034	-0.025	29.972	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.837	-0.902	32.946	-0.247	-0.247	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.891	-0.931	36.035	-0.238	-0.238	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.024	-0.027	36.250	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.008	-0.010	36.376	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.746	-0.836	33.900	-0.355	-0.355	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.055	-0.011	30.130	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.018	0.005	31.384	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.673	0.796	32.397	0.356	0.356	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.033	0.006	28.276	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.073	0.037	27.507	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.909	0.966	27.174	0.341	0.341	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.861	-0.911	28.404	-0.477	-0.477	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.003	-0.004	22.650	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.778	0.835	23.582	0.428	0.428	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.051	-0.024	24.063	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	90	TRP	0	0.011	0.001	22.938	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.012	0.021	18.402	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.019	-0.013	19.922	-0.071	-0.071	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.899	-0.931	22.116	-0.613	-0.613	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.050	-0.028	16.943	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.001	0.008	17.662	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.016	-0.017	12.992	-0.157	-0.157	0.000	0.000	0.000	0.000
94	A	97	PRO	0	0.033	0.013	10.152	0.132	0.132	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.891	-0.949	11.873	-1.205	-1.205	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.074	-0.042	4.186	0.532	0.665	-0.001	-0.006	-0.126	0.000
97	A	100	LEU	0	-0.014	-0.005	7.758	-0.269	-0.269	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.782	-0.907	8.791	-1.024	-1.024	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.030	0.016	9.815	0.167	0.167	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.841	-0.926	3.296	-8.087	-6.885	0.036	-0.771	-0.467	-0.006
101	A	104	ILE	0	-0.012	-0.016	7.654	0.294	0.294	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.943	-0.960	10.099	-0.310	-0.310	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.021	-0.007	9.207	0.196	0.196	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.031	-0.009	8.438	0.244	0.244	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.036	-0.008	10.492	0.150	0.150	0.000	0.000	0.000	0.000
106	A	109	ASN	0	0.002	-0.021	13.932	0.100	0.100	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.801	0.920	11.982	-0.368	-0.368	0.000	0.000	0.000	0.000
108	A	111	MET	0	-0.008	0.011	13.617	0.030	0.030	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.013	-0.011	15.996	0.036	0.036	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.020	0.007	17.511	0.022	0.022	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.835	-0.914	15.966	0.353	0.353	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.116	-0.052	19.206	0.009	0.009	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.007	0.000	21.899	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.074	-0.022	24.153	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	118	ALA	0	0.055	-0.007	23.104	0.006	0.006	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.948	-0.941	23.217	-0.183	-0.183	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.060	-0.026	18.333	0.014	0.014	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.013	0.005	22.160	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.028	-0.032	17.248	0.033	0.033	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.013	-0.003	19.307	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.020	-0.005	15.800	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.841	0.904	16.774	0.206	0.206	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.052	0.034	16.216	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.047	-0.043	14.076	0.175	0.175	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.037	0.008	14.633	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	129	THR	0	0.010	0.013	13.256	0.088	0.088	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.046	-0.011	15.777	0.101	0.101	0.000	0.000	0.000	0.000
128	A	138	PHE	0	-0.050	-0.038	23.040	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.032	-0.012	25.818	0.026	0.026	0.000	0.000	0.000	0.000
130	A	140	GLY	0	0.039	0.026	25.428	0.020	0.020	0.000	0.000	0.000	0.000
131	A	141	GLN	0	0.056	0.014	26.484	0.008	0.008	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.092	-0.067	19.777	0.008	0.008	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.772	-0.914	21.987	-0.554	-0.554	0.000	0.000	0.000	0.000
134	A	144	THR	0	-0.062	-0.021	20.859	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	145	PHE	0	0.006	0.024	21.062	0.017	0.017	0.000	0.000	0.000	0.000
136	A	146	LEU	0	0.061	0.018	21.780	0.005	0.005	0.000	0.000	0.000	0.000
137	A	147	ASN	0	0.010	0.008	23.847	0.002	0.002	0.000	0.000	0.000	0.000
138	A	148	ILE	0	-0.011	0.007	20.556	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	149	ASN	0	0.015	-0.024	21.392	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	150	GLY	0	0.064	0.038	21.139	0.027	0.027	0.000	0.000	0.000	0.000
141	A	151	LEU	0	0.004	0.002	15.180	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.823	-0.928	17.852	-0.681	-0.681	0.000	0.000	0.000	0.000
143	A	153	ASN	0	-0.008	0.001	20.172	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	154	VAL	0	0.019	0.010	15.322	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.865	0.931	14.663	0.783	0.783	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.918	-0.954	16.949	-0.636	-0.636	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.054	0.025	19.341	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	158	MET	0	-0.046	-0.030	11.218	0.006	0.006	0.000	0.000	0.000	0.000
149	A	159	HIS	1	0.798	0.904	16.702	1.006	1.006	0.000	0.000	0.000	0.000
150	A	160	HIS	0	-0.022	0.002	18.603	0.007	0.007	0.000	0.000	0.000	0.000
151	A	161	VAL	0	0.047	0.029	16.335	0.006	0.006	0.000	0.000	0.000	0.000
152	A	162	PHE	0	-0.030	-0.011	11.601	0.006	0.006	0.000	0.000	0.000	0.000
153	A	163	ALA	0	0.035	0.027	17.516	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	164	SER	0	-0.027	-0.026	20.228	0.063	0.063	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.060	-0.014	16.767	0.073	0.073	0.000	0.000	0.000	0.000
156	A	166	TYR	0	-0.002	-0.026	17.875	0.094	0.094	0.000	0.000	0.000	0.000
157	A	167	ASN	0	0.040	0.029	23.409	0.043	0.043	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.791	-0.883	26.387	-0.407	-0.407	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.934	0.957	28.456	0.275	0.275	0.000	0.000	0.000	0.000
160	A	170	ALA	0	0.002	0.013	24.068	0.021	0.021	0.000	0.000	0.000	0.000
161	A	171	ILE	0	0.015	0.006	25.052	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	172	SER	0	0.055	0.020	26.528	0.015	0.015	0.000	0.000	0.000	0.000
163	A	173	TYR	0	-0.054	-0.032	25.007	0.018	0.018	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.853	0.920	21.104	0.647	0.647	0.000	0.000	0.000	0.000
165	A	175	VAL	0	0.059	0.035	25.901	0.006	0.006	0.000	0.000	0.000	0.000
166	A	176	HIS	1	0.728	0.820	28.430	0.285	0.285	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.854	0.935	26.525	0.215	0.215	0.000	0.000	0.000	0.000
168	A	178	GLY	0	0.003	0.035	27.958	0.011	0.011	0.000	0.000	0.000	0.000
169	A	179	PHE	0	0.013	0.045	23.600	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.632	-0.912	20.947	-0.432	-0.432	0.000	0.000	0.000	0.000
171	A	181	HIS	1	0.543	0.722	20.855	0.486	0.486	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.877	-0.782	20.000	-0.571	-0.571	0.000	0.000	0.000	0.000
173	A	183	ILE	0	-0.066	-0.050	16.525	0.032	0.032	0.000	0.000	0.000	0.000
174	A	184	VAL	0	-0.026	-0.027	16.393	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.015	-0.008	12.301	-0.138	-0.138	0.000	0.000	0.000	0.000
176	A	186	LEU	0	-0.046	-0.022	13.799	0.206	0.206	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.020	-0.006	10.124	-0.188	-0.188	0.000	0.000	0.000	0.000
178	A	188	ALA	0	0.031	0.009	11.583	0.239	0.239	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.003	0.007	11.520	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	190	VAL	0	-0.017	-0.011	12.724	0.036	0.036	0.000	0.000	0.000	0.000
181	A	191	GLN	0	-0.008	0.005	14.159	0.036	0.036	0.000	0.000	0.000	0.000
182	A	192	ARG	1	0.964	0.993	16.768	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	193	MET	0	-0.040	0.011	19.430	0.007	0.007	0.000	0.000	0.000	0.000
184	A	194	VAL	0	0.001	0.002	22.935	0.023	0.023	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.830	0.873	25.684	0.050	0.050	0.000	0.000	0.000	0.000
186	A	196	SER	0	0.018	0.016	28.939	0.005	0.005	0.000	0.000	0.000	0.000
187	A	197	ASP	-1	-0.866	-0.887	30.546	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	198	SER	0	-0.008	-0.009	32.329	0.004	0.004	0.000	0.000	0.000	0.000
189	A	199	GLY	0	-0.016	-0.003	33.724	0.011	0.011	0.000	0.000	0.000	0.000
190	A	200	ALA	0	-0.033	-0.022	33.656	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	201	SER	0	-0.038	-0.031	30.059	0.002	0.002	0.000	0.000	0.000	0.000
192	A	202	GLY	0	0.048	0.015	30.689	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	203	VAL	0	-0.007	0.002	29.096	0.000	0.000	0.000	0.000	0.000	0.000
194	A	204	MET	0	-0.048	-0.002	30.052	0.008	0.008	0.000	0.000	0.000	0.000
195	A	205	PHE	0	0.043	0.022	30.765	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	THR	0	-0.080	-0.054	30.992	0.002	0.002	0.000	0.000	0.000	0.000
197	A	207	LEU	0	-0.014	0.003	33.647	0.013	0.013	0.000	0.000	0.000	0.000
198	A	208	ASP	-1	-0.764	-0.837	36.372	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	209	THR	0	0.007	0.006	34.883	0.003	0.003	0.000	0.000	0.000	0.000
200	A	210	GLU	-1	-0.929	-0.954	37.500	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	211	SER	0	-0.087	-0.088	41.022	0.001	0.001	0.000	0.000	0.000	0.000
202	A	212	GLY	0	-0.001	-0.013	38.521	0.000	0.000	0.000	0.000	0.000	0.000
203	A	213	TYR	0	-0.066	-0.039	39.144	0.012	0.012	0.000	0.000	0.000	0.000
204	A	214	ASP	-1	-0.803	-0.901	36.891	0.073	0.073	0.000	0.000	0.000	0.000
205	A	215	GLN	0	-0.092	-0.055	38.151	0.016	0.016	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.049	-0.023	39.595	0.003	0.003	0.000	0.000	0.000	0.000
207	A	217	VAL	0	-0.016	-0.010	34.399	0.003	0.003	0.000	0.000	0.000	0.000
208	A	218	PHE	0	0.047	0.025	36.106	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	219	VAL	0	-0.022	-0.021	35.109	0.002	0.002	0.000	0.000	0.000	0.000
210	A	220	THR	0	0.037	0.019	34.385	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	221	SER	0	-0.017	-0.032	34.713	0.003	0.003	0.000	0.000	0.000	0.000
212	A	222	SER	0	0.024	0.000	35.415	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	223	TYR	0	-0.021	-0.022	35.558	0.007	0.007	0.000	0.000	0.000	0.000
214	A	224	GLY	0	0.017	0.023	33.863	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	225	LEU	0	-0.058	-0.014	27.615	0.007	0.007	0.000	0.000	0.000	0.000
216	A	226	GLY	0	0.102	0.043	29.019	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	227	GLU	-1	-0.902	-0.961	25.994	-0.222	-0.222	0.000	0.000	0.000	0.000
218	A	228	ASN	0	0.021	-0.021	29.138	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	229	VAL	0	0.013	0.022	32.031	0.001	0.001	0.000	0.000	0.000	0.000
220	A	230	VAL	0	-0.025	0.001	27.289	0.002	0.002	0.000	0.000	0.000	0.000
221	A	231	GLN	0	-0.119	-0.068	27.879	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	232	GLY	0	-0.012	0.013	32.185	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	233	ALA	0	-0.063	-0.026	35.077	0.001	0.001	0.000	0.000	0.000	0.000
224	A	234	VAL	0	-0.052	-0.024	36.116	0.004	0.004	0.000	0.000	0.000	0.000
225	A	235	ASN	0	0.063	0.040	38.376	0.003	0.003	0.000	0.000	0.000	0.000
226	A	236	PRO	0	-0.013	-0.012	37.189	0.002	0.002	0.000	0.000	0.000	0.000
227	A	237	ASP	-1	-0.717	-0.820	39.493	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	238	GLU	-1	-0.939	-0.973	39.256	-0.033	-0.033	0.000	0.000	0.000	0.000
229	A	239	PHE	0	0.008	-0.009	39.074	0.003	0.003	0.000	0.000	0.000	0.000
230	A	240	TYR	0	-0.005	-0.005	39.771	0.001	0.001	0.000	0.000	0.000	0.000
231	A	241	VAL	0	0.002	-0.006	38.905	0.002	0.002	0.000	0.000	0.000	0.000
232	A	242	PHE	0	0.015	-0.001	40.443	0.003	0.003	0.000	0.000	0.000	0.000
233	A	243	LYS	1	0.806	0.881	35.095	-0.081	-0.081	0.000	0.000	0.000	0.000
234	A	244	PRO	0	-0.034	-0.018	40.165	0.010	0.010	0.000	0.000	0.000	0.000
235	A	245	THR	0	0.040	0.011	42.794	0.007	0.007	0.000	0.000	0.000	0.000
236	A	246	LEU	0	0.042	0.030	37.121	0.003	0.003	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.899	0.948	36.901	-0.121	-0.121	0.000	0.000	0.000	0.000
238	A	248	ALA	0	-0.058	-0.018	40.348	0.007	0.007	0.000	0.000	0.000	0.000
239	A	249	GLY	0	-0.015	-0.001	42.421	0.000	0.000	0.000	0.000	0.000	0.000
240	A	250	LYS	1	0.846	0.943	43.361	-0.079	-0.079	0.000	0.000	0.000	0.000
241	A	251	PRO	0	0.019	-0.004	44.497	0.001	0.001	0.000	0.000	0.000	0.000
242	A	252	ALA	0	0.019	0.006	42.358	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	253	ILE	0	-0.028	0.008	41.972	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	254	LEU	0	-0.042	-0.021	44.263	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	255	ARG	1	0.874	0.922	45.180	0.001	0.001	0.000	0.000	0.000	0.000
246	A	256	LYS	1	0.853	0.916	44.400	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	257	THR	0	-0.019	-0.009	44.391	0.001	0.001	0.000	0.000	0.000	0.000
248	A	258	MET	0	-0.031	0.007	44.076	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	259	GLY	0	0.031	0.031	42.725	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	260	SER	0	-0.037	-0.048	43.803	0.001	0.001	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.734	0.870	40.681	0.028	0.028	0.000	0.000	0.000	0.000
252	A	262	HIS	0	0.070	0.040	42.070	0.002	0.002	0.000	0.000	0.000	0.000
253	A	263	ILE	0	-0.009	0.007	37.316	0.000	0.000	0.000	0.000	0.000	0.000
254	A	264	LYS	1	0.905	0.955	36.487	0.062	0.062	0.000	0.000	0.000	0.000
255	A	265	MET	0	-0.004	0.016	30.173	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	266	ILE	0	0.005	-0.003	32.960	0.011	0.011	0.000	0.000	0.000	0.000
257	A	267	PHE	0	0.041	-0.003	26.856	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	268	THR	0	-0.045	-0.028	31.264	0.010	0.010	0.000	0.000	0.000	0.000
259	A	269	ASP	-1	-0.874	-0.932	31.503	-0.127	-0.127	0.000	0.000	0.000	0.000
260	A	270	LYS	1	0.812	0.888	32.879	0.135	0.135	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.040	0.023	27.715	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.945	-0.961	28.414	-0.262	-0.262	0.000	0.000	0.000	0.000
263	A	273	ALA	0	0.039	0.009	25.998	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.058	0.031	25.862	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	275	LYS	1	0.812	0.902	27.753	0.266	0.266	0.000	0.000	0.000	0.000
266	A	276	SER	0	0.077	0.045	26.169	0.016	0.016	0.000	0.000	0.000	0.000
267	A	277	VAL	0	-0.001	0.009	27.927	0.022	0.022	0.000	0.000	0.000	0.000
268	A	278	THR	0	-0.037	-0.024	30.589	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	279	ASN	0	0.018	0.020	34.092	0.016	0.016	0.000	0.000	0.000	0.000
270	A	280	VAL	0	-0.019	0.000	36.621	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	281	ASP	-1	-0.845	-0.932	39.639	-0.084	-0.084	0.000	0.000	0.000	0.000
272	A	282	VAL	0	-0.078	-0.026	40.365	0.002	0.002	0.000	0.000	0.000	0.000
273	A	283	PRO	0	-0.034	-0.019	42.852	0.001	0.001	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.800	-0.914	46.009	-0.044	-0.044	0.000	0.000	0.000	0.000
275	A	285	GLU	-1	-0.863	-0.904	47.141	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	286	ASP	-1	-0.771	-0.909	42.414	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	287	ARG	1	0.791	0.918	44.587	0.065	0.065	0.000	0.000	0.000	0.000
278	A	288	ASN	0	-0.032	-0.024	45.735	0.001	0.001	0.000	0.000	0.000	0.000
279	A	289	ARG	1	0.834	0.898	44.919	0.018	0.018	0.000	0.000	0.000	0.000
280	A	290	PHE	0	0.007	0.000	43.161	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	291	SER	0	-0.037	-0.036	38.660	0.003	0.003	0.000	0.000	0.000	0.000
282	A	292	ILE	0	-0.066	-0.038	36.015	0.001	0.001	0.000	0.000	0.000	0.000
283	A	293	THR	0	-0.026	-0.041	39.418	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.784	-0.887	40.407	0.034	0.034	0.000	0.000	0.000	0.000
285	A	295	GLU	-1	-0.853	-0.900	40.390	0.056	0.056	0.000	0.000	0.000	0.000
286	A	296	GLU	-1	-0.765	-0.868	36.466	0.040	0.040	0.000	0.000	0.000	0.000
287	A	297	ILE	0	0.007	0.010	36.196	0.006	0.006	0.000	0.000	0.000	0.000
288	A	298	THR	0	-0.047	-0.040	37.041	0.005	0.005	0.000	0.000	0.000	0.000
289	A	299	GLU	-1	-0.837	-0.897	32.787	0.120	0.120	0.000	0.000	0.000	0.000
290	A	300	LEU	0	-0.005	-0.011	31.215	0.015	0.015	0.000	0.000	0.000	0.000
291	A	301	ALA	0	0.060	0.023	32.450	0.008	0.008	0.000	0.000	0.000	0.000
292	A	302	HIS	0	-0.019	-0.019	33.915	0.016	0.016	0.000	0.000	0.000	0.000
293	A	303	TYR	0	-0.077	-0.061	28.620	0.023	0.023	0.000	0.000	0.000	0.000
294	A	304	ALA	0	0.018	0.010	29.148	0.017	0.017	0.000	0.000	0.000	0.000
295	A	305	LEU	0	0.013	0.010	30.141	0.011	0.011	0.000	0.000	0.000	0.000
296	A	306	THR	0	-0.124	-0.055	28.796	0.024	0.024	0.000	0.000	0.000	0.000
297	A	307	ILE	0	0.058	0.019	24.684	0.028	0.028	0.000	0.000	0.000	0.000
298	A	308	GLU	-1	-0.779	-0.858	26.630	0.127	0.127	0.000	0.000	0.000	0.000
299	A	309	LYS	1	0.874	0.922	29.142	-0.222	-0.222	0.000	0.000	0.000	0.000
300	A	310	HIS	0	-0.089	-0.042	21.222	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	311	TYR	0	0.010	-0.010	20.251	0.031	0.031	0.000	0.000	0.000	0.000
302	A	312	GLY	0	-0.024	0.004	25.222	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	313	ARG	1	0.881	0.934	25.402	-0.127	-0.127	0.000	0.000	0.000	0.000
304	A	314	PRO	0	0.072	0.033	29.141	0.008	0.008	0.000	0.000	0.000	0.000
305	A	315	MET	0	-0.060	-0.001	23.509	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	316	ASP	-1	-0.805	-0.884	27.265	-0.062	-0.062	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.012	-0.019	25.714	0.004	0.004	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.812	-0.889	24.233	-0.130	-0.130	0.000	0.000	0.000	0.000
309	A	319	TRP	0	0.016	0.002	25.844	0.026	0.026	0.000	0.000	0.000	0.000
310	A	320	GLY	0	0.023	-0.001	27.915	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.825	0.910	29.099	0.005	0.005	0.000	0.000	0.000	0.000
312	A	322	ASP	-1	-0.793	-0.910	28.116	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	323	GLY	0	0.018	-0.002	30.676	0.010	0.010	0.000	0.000	0.000	0.000
314	A	324	LEU	0	-0.063	-0.022	30.557	0.000	0.000	0.000	0.000	0.000	0.000
315	A	325	ASP	-1	-0.858	-0.920	28.968	0.105	0.105	0.000	0.000	0.000	0.000
316	A	326	GLY	0	0.023	0.020	31.998	0.008	0.008	0.000	0.000	0.000	0.000
317	A	327	LYS	1	0.795	0.893	29.189	-0.113	-0.113	0.000	0.000	0.000	0.000
318	A	328	LEU	0	0.012	0.014	30.165	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	329	TYR	0	-0.043	-0.033	23.969	0.031	0.031	0.000	0.000	0.000	0.000
320	A	330	ILE	0	0.015	-0.001	23.058	-0.019	-0.019	0.000	0.000	0.000	0.000
321	A	331	LEU	0	-0.036	-0.023	22.173	0.015	0.015	0.000	0.000	0.000	0.000
322	A	332	GLN	0	0.020	-0.004	18.319	-0.045	-0.045	0.000	0.000	0.000	0.000
323	A	333	ALA	0	0.030	0.017	21.359	0.010	0.010	0.000	0.000	0.000	0.000
324	A	334	ARG	1	0.767	0.874	21.696	0.081	0.081	0.000	0.000	0.000	0.000
325	A	335	PRO	0	0.045	0.004	22.693	0.004	0.004	0.000	0.000	0.000	0.000
326	A	336	GLU	-1	-0.898	-0.950	25.844	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	337	THR	0	-0.059	-0.017	27.535	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	360	LEU	0	-0.005	-0.003	53.834	0.002	0.002	0.000	0.000	0.000	0.000
329	A	361	CYS	0	-0.070	-0.038	50.861	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	362	GLU	-1	-0.887	-0.949	49.421	-0.060	-0.060	0.000	0.000	0.000	0.000
331	A	363	GLY	0	0.054	-0.005	46.050	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	364	ARG	1	0.824	0.923	38.466	0.107	0.107	0.000	0.000	0.000	0.000
333	A	365	ALA	0	0.043	0.034	42.203	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	366	ILE	0	-0.128	-0.040	36.609	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	367	GLY	0	0.010	-0.009	36.948	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	368	GLN	0	0.066	0.046	38.414	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	369	LYS	1	0.885	0.941	40.715	0.027	0.027	0.000	0.000	0.000	0.000
338	A	370	VAL	0	0.012	0.021	43.588	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	371	GLY	0	0.035	0.007	46.279	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	372	GLN	0	-0.019	-0.026	48.398	0.003	0.003	0.000	0.000	0.000	0.000
341	A	373	GLY	0	0.042	0.023	50.764	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	374	LYS	1	0.869	0.939	53.270	0.058	0.058	0.000	0.000	0.000	0.000
343	A	375	VAL	0	0.018	0.018	53.077	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	376	ARG	1	0.732	0.828	48.641	0.074	0.074	0.000	0.000	0.000	0.000
345	A	391	ASP	-1	-0.802	-0.877	50.183	-0.063	-0.063	0.000	0.000	0.000	0.000
346	A	392	VAL	0	-0.015	-0.006	48.749	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	393	LEU	0	-0.028	-0.023	44.813	0.000	0.000	0.000	0.000	0.000	0.000
348	A	394	VAL	0	0.036	0.023	47.635	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	395	THR	0	-0.046	-0.025	45.398	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	396	ASP	-1	-0.773	-0.873	46.260	-0.139	-0.139	0.000	0.000	0.000	0.000
351	A	397	MET	0	-0.039	-0.051	38.007	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	398	THR	0	-0.043	0.006	39.292	0.001	0.001	0.000	0.000	0.000	0.000
353	A	399	ASP	-1	-0.735	-0.871	38.356	-0.194	-0.194	0.000	0.000	0.000	0.000
354	A	400	PRO	0	0.029	-0.010	34.526	0.011	0.011	0.000	0.000	0.000	0.000
355	A	401	ASP	-1	-0.872	-0.929	36.866	-0.182	-0.182	0.000	0.000	0.000	0.000
356	A	402	TRP	0	-0.100	-0.048	39.957	0.020	0.020	0.000	0.000	0.000	0.000
357	A	403	GLU	-1	-0.812	-0.924	35.142	-0.185	-0.185	0.000	0.000	0.000	0.000
358	A	404	PRO	0	-0.020	-0.004	39.421	0.011	0.011	0.000	0.000	0.000	0.000
359	A	405	VAL	0	-0.043	-0.041	42.003	0.009	0.009	0.000	0.000	0.000	0.000
360	A	406	MET	0	0.017	0.023	39.039	0.007	0.007	0.000	0.000	0.000	0.000
361	A	407	LYS	1	0.938	0.978	37.114	0.129	0.129	0.000	0.000	0.000	0.000
362	A	408	ARG	1	0.894	0.972	42.735	0.095	0.095	0.000	0.000	0.000	0.000
363	A	409	ALA	0	-0.026	-0.020	45.716	0.002	0.002	0.000	0.000	0.000	0.000
364	A	410	SER	0	0.001	-0.010	45.523	0.001	0.001	0.000	0.000	0.000	0.000
365	A	411	ALA	0	0.053	0.034	45.081	0.005	0.005	0.000	0.000	0.000	0.000
366	A	412	ILE	0	-0.060	-0.010	41.352	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	413	VAL	0	0.036	0.017	44.311	0.001	0.001	0.000	0.000	0.000	0.000
368	A	414	THR	0	-0.036	-0.035	42.882	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	415	ASN	0	0.025	-0.007	45.359	0.006	0.006	0.000	0.000	0.000	0.000
370	A	416	ARG	1	0.890	0.961	42.185	0.158	0.158	0.000	0.000	0.000	0.000
371	A	417	GLY	0	0.030	-0.011	39.140	0.001	0.001	0.000	0.000	0.000	0.000
372	A	418	GLY	0	0.040	0.012	37.325	0.008	0.008	0.000	0.000	0.000	0.000
373	A	419	ARG	1	1.017	0.991	30.790	0.145	0.145	0.000	0.000	0.000	0.000
374	A	420	THR	0	0.000	-0.002	29.511	0.004	0.004	0.000	0.000	0.000	0.000
375	A	421	CYS	0	-0.036	0.010	32.708	-0.020	-0.020	0.000	0.000	0.000	0.000
376	A	422	HIS	1	0.895	0.943	34.157	0.194	0.194	0.000	0.000	0.000	0.000
377	A	423	ALA	0	0.049	0.019	35.701	0.003	0.003	0.000	0.000	0.000	0.000
378	A	424	ALA	0	0.028	0.002	35.906	0.010	0.010	0.000	0.000	0.000	0.000
379	A	425	ILE	0	-0.039	-0.018	30.018	0.008	0.008	0.000	0.000	0.000	0.000
380	A	426	ILE	0	0.046	0.007	33.864	0.011	0.011	0.000	0.000	0.000	0.000
381	A	427	ALA	0	0.004	0.018	35.868	0.011	0.011	0.000	0.000	0.000	0.000
382	A	428	ARG	1	0.795	0.902	32.356	0.128	0.128	0.000	0.000	0.000	0.000
383	A	429	GLU	-1	-0.899	-0.936	31.184	-0.153	-0.153	0.000	0.000	0.000	0.000
384	A	430	LEU	0	-0.036	-0.028	33.912	0.010	0.010	0.000	0.000	0.000	0.000
385	A	431	GLY	0	0.029	0.036	37.538	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	432	ILE	0	-0.078	-0.055	39.559	0.011	0.011	0.000	0.000	0.000	0.000
387	A	433	PRO	0	0.022	-0.006	40.051	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	434	ALA	0	0.033	-0.001	40.095	0.001	0.001	0.000	0.000	0.000	0.000
389	A	435	VAL	0	-0.026	0.036	42.035	0.000	0.000	0.000	0.000	0.000	0.000
390	A	436	VAL	0	-0.047	-0.009	39.248	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	437	GLY	0	0.018	0.021	42.679	0.004	0.004	0.000	0.000	0.000	0.000
392	A	438	CYS	0	-0.033	0.011	43.826	0.005	0.005	0.000	0.000	0.000	0.000
393	A	439	GLY	0	-0.008	0.000	47.579	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	440	ASN	0	-0.025	-0.027	49.027	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	441	ALA	0	0.077	0.033	50.027	0.005	0.005	0.000	0.000	0.000	0.000
396	A	442	THR	0	-0.024	-0.005	51.449	0.002	0.002	0.000	0.000	0.000	0.000
397	A	443	GLU	-1	-0.960	-0.969	53.222	-0.090	-0.090	0.000	0.000	0.000	0.000
398	A	444	LEU	0	-0.029	-0.009	53.699	0.004	0.004	0.000	0.000	0.000	0.000
399	A	445	LEU	0	-0.023	-0.008	51.776	0.005	0.005	0.000	0.000	0.000	0.000
400	A	446	LYS	1	0.980	0.990	55.782	0.052	0.052	0.000	0.000	0.000	0.000
401	A	447	ASN	0	0.029	-0.007	56.394	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	448	GLY	0	-0.054	-0.009	57.865	0.001	0.001	0.000	0.000	0.000	0.000
403	A	449	GLN	0	0.031	-0.002	57.404	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	450	GLU	-1	-0.880	-0.937	57.049	-0.045	-0.045	0.000	0.000	0.000	0.000
405	A	451	VAL	0	-0.037	-0.006	52.559	0.002	0.002	0.000	0.000	0.000	0.000
406	A	452	THR	0	-0.051	-0.038	52.017	0.002	0.002	0.000	0.000	0.000	0.000
407	A	453	VAL	0	-0.007	-0.007	46.815	0.000	0.000	0.000	0.000	0.000	0.000
408	A	454	SER	0	-0.003	0.001	47.380	0.001	0.001	0.000	0.000	0.000	0.000
409	A	455	CYS	0	-0.004	-0.001	42.824	-0.008	-0.008	0.000	0.000	0.000	0.000
410	A	456	ALA	0	-0.006	0.007	43.765	0.002	0.002	0.000	0.000	0.000	0.000
411	A	457	GLU	-1	-0.885	-0.943	46.033	-0.019	-0.019	0.000	0.000	0.000	0.000
412	A	458	GLY	0	0.033	0.028	43.922	0.000	0.000	0.000	0.000	0.000	0.000
413	A	459	ASP	-1	-0.836	-0.920	40.367	-0.078	-0.078	0.000	0.000	0.000	0.000
414	A	460	THR	0	-0.018	-0.019	42.832	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	461	GLY	0	0.022	-0.002	44.966	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	462	PHE	0	0.011	0.012	45.909	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	463	ILE	0	-0.012	-0.023	49.122	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	464	TYR	0	0.071	0.052	51.623	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	465	ALA	0	-0.016	-0.016	54.752	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	466	GLY	0	0.016	-0.011	57.510	0.003	0.003	0.000	0.000	0.000	0.000
421	A	467	LEU	0	-0.009	0.027	55.849	0.001	0.001	0.000	0.000	0.000	0.000
422	A	480	MET	0	0.038	0.015	52.907	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	481	PRO	0	-0.029	-0.007	54.696	0.003	0.003	0.000	0.000	0.000	0.000
424	A	482	LYS	1	0.933	0.962	58.168	-0.035	-0.035	0.000	0.000	0.000	0.000
425	A	483	ALA	0	0.089	0.049	60.367	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	484	PRO	0	-0.028	-0.010	62.286	0.003	0.003	0.000	0.000	0.000	0.000
427	A	485	VAL	0	-0.003	0.009	64.404	0.001	0.001	0.000	0.000	0.000	0.000
428	A	486	LYS	1	0.847	0.903	60.335	-0.036	-0.036	0.000	0.000	0.000	0.000
429	A	487	VAL	0	0.033	0.017	59.235	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	488	MET	0	-0.023	-0.005	58.212	0.003	0.003	0.000	0.000	0.000	0.000
431	A	489	MET	0	0.002	0.003	52.473	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	490	ASN	0	0.004	-0.004	58.232	0.003	0.003	0.000	0.000	0.000	0.000
433	A	491	VAL	0	0.012	-0.011	54.092	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	492	GLY	0	-0.012	-0.009	57.447	0.001	0.001	0.000	0.000	0.000	0.000
435	A	493	ASN	0	0.042	0.018	52.963	0.002	0.002	0.000	0.000	0.000	0.000
436	A	494	PRO	0	0.024	0.015	51.068	0.000	0.000	0.000	0.000	0.000	0.000
437	A	495	GLU	-1	-0.911	-0.944	48.849	-0.013	-0.013	0.000	0.000	0.000	0.000
438	A	496	LEU	0	0.012	-0.002	48.359	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	497	ALA	0	-0.015	0.011	49.082	0.002	0.002	0.000	0.000	0.000	0.000
440	A	498	PHE	0	-0.008	-0.019	43.977	0.005	0.005	0.000	0.000	0.000	0.000
441	A	499	SER	0	-0.032	-0.029	45.816	0.003	0.003	0.000	0.000	0.000	0.000
442	A	500	PHE	0	0.009	-0.011	47.146	0.000	0.000	0.000	0.000	0.000	0.000
443	A	501	ALA	0	-0.007	0.012	45.937	0.003	0.003	0.000	0.000	0.000	0.000
444	A	502	ASN	0	-0.027	-0.020	43.621	0.009	0.009	0.000	0.000	0.000	0.000
445	A	503	LEU	0	-0.014	0.011	47.049	0.001	0.001	0.000	0.000	0.000	0.000
446	A	504	PRO	0	-0.022	-0.003	50.645	0.004	0.004	0.000	0.000	0.000	0.000
447	A	505	SER	0	0.006	-0.006	52.403	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	506	GLU	-1	-0.926	-0.979	54.016	0.043	0.043	0.000	0.000	0.000	0.000
449	A	507	GLY	0	-0.016	-0.002	54.557	0.003	0.003	0.000	0.000	0.000	0.000
450	A	508	ILE	0	-0.020	-0.001	53.402	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	509	GLY	0	0.044	0.015	57.358	0.002	0.002	0.000	0.000	0.000	0.000
452	A	510	LEU	0	-0.029	-0.027	60.459	0.000	0.000	0.000	0.000	0.000	0.000
453	A	511	ALA	0	0.010	0.017	57.522	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	512	ARG	1	0.877	0.931	59.245	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	513	MET	0	0.066	0.041	58.076	0.000	0.000	0.000	0.000	0.000	0.000
456	A	514	GLU	-1	-0.752	-0.887	60.544	0.006	0.006	0.000	0.000	0.000	0.000
457	A	515	PHE	0	-0.005	-0.003	54.208	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	516	ILE	0	0.048	0.025	55.129	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	517	ILE	0	0.035	0.023	57.410	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	518	ASN	0	-0.056	-0.039	60.472	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	519	ARG	1	0.891	0.951	56.400	0.011	0.011	0.000	0.000	0.000	0.000
462	A	520	GLN	0	-0.006	0.011	52.936	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	521	ILE	0	-0.052	-0.007	55.344	0.000	0.000	0.000	0.000	0.000	0.000
464	A	522	GLY	0	0.009	-0.009	57.978	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	523	ILE	0	-0.029	-0.016	59.237	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	524	HIS	0	-0.017	-0.003	63.024	0.002	0.002	0.000	0.000	0.000	0.000
467	A	525	PRO	0	0.047	0.009	64.353	0.000	0.000	0.000	0.000	0.000	0.000
468	A	526	LYS	1	0.882	0.928	65.419	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	527	ALA	0	0.024	0.024	66.206	0.000	0.000	0.000	0.000	0.000	0.000
470	A	528	LEU	0	-0.064	-0.028	60.892	0.000	0.000	0.000	0.000	0.000	0.000
471	A	529	LEU	0	0.004	-0.019	64.372	0.001	0.001	0.000	0.000	0.000	0.000
472	A	530	GLU	-1	-0.868	-0.899	66.554	0.005	0.005	0.000	0.000	0.000	0.000
473	A	531	PHE	0	0.036	0.037	62.303	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	532	ASP	-1	-0.869	-0.957	66.287	0.001	0.001	0.000	0.000	0.000	0.000
475	A	533	LYS	1	0.760	0.884	68.302	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	534	GLN	0	0.026	0.034	67.788	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	535	ASP	-1	-0.862	-0.922	69.742	-0.012	-0.012	0.000	0.000	0.000	0.000
478	A	536	ASP	-1	-0.904	-0.960	67.261	-0.012	-0.012	0.000	0.000	0.000	0.000
479	A	537	GLU	-1	-0.974	-0.981	65.888	-0.022	-0.022	0.000	0.000	0.000	0.000
480	A	538	LEU	0	-0.018	-0.020	64.912	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	539	LYS	1	0.844	0.914	64.127	0.004	0.004	0.000	0.000	0.000	0.000
482	A	540	ALA	0	0.017	0.008	61.445	0.000	0.000	0.000	0.000	0.000	0.000
483	A	541	GLU	-1	-0.812	-0.886	60.105	-0.022	-0.022	0.000	0.000	0.000	0.000
484	A	542	ILE	0	-0.011	-0.015	59.572	0.000	0.000	0.000	0.000	0.000	0.000
485	A	543	THR	0	-0.032	-0.018	57.067	0.000	0.000	0.000	0.000	0.000	0.000
486	A	544	ARG	1	0.923	0.960	55.641	0.024	0.024	0.000	0.000	0.000	0.000
487	A	545	ARG	1	0.858	0.912	54.519	0.016	0.016	0.000	0.000	0.000	0.000
488	A	546	ILE	0	-0.069	-0.013	54.527	0.001	0.001	0.000	0.000	0.000	0.000
489	A	547	ALA	0	0.034	0.023	51.070	0.003	0.003	0.000	0.000	0.000	0.000
490	A	548	GLY	0	-0.003	-0.011	48.978	0.000	0.000	0.000	0.000	0.000	0.000
491	A	549	TYR	0	-0.085	-0.080	49.489	0.003	0.003	0.000	0.000	0.000	0.000
492	A	550	ALA	0	-0.014	0.003	52.300	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	551	SER	0	-0.017	-0.038	54.110	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	552	PRO	0	0.062	0.020	57.425	0.000	0.000	0.000	0.000	0.000	0.000
495	A	553	VAL	0	0.022	0.006	59.698	0.000	0.000	0.000	0.000	0.000	0.000
496	A	554	ASP	-1	-0.864	-0.924	55.397	0.023	0.023	0.000	0.000	0.000	0.000
497	A	555	PHE	0	0.015	0.032	53.715	0.002	0.002	0.000	0.000	0.000	0.000
498	A	556	TYR	0	0.040	0.014	55.894	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	557	VAL	0	-0.036	-0.026	56.505	0.001	0.001	0.000	0.000	0.000	0.000
500	A	558	ASP	-1	-0.807	-0.886	52.093	0.027	0.027	0.000	0.000	0.000	0.000
501	A	559	LYS	1	0.888	0.946	49.404	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	560	ILE	0	0.015	0.009	54.127	0.000	0.000	0.000	0.000	0.000	0.000
503	A	561	ALA	0	-0.032	-0.023	53.090	0.002	0.002	0.000	0.000	0.000	0.000
504	A	562	GLU	-1	-0.735	-0.818	48.876	0.013	0.013	0.000	0.000	0.000	0.000
505	A	563	GLY	0	0.007	0.009	50.822	0.000	0.000	0.000	0.000	0.000	0.000
506	A	564	VAL	0	-0.008	-0.024	52.910	0.001	0.001	0.000	0.000	0.000	0.000
507	A	565	ALA	0	0.005	-0.008	49.629	0.003	0.003	0.000	0.000	0.000	0.000
508	A	566	THR	0	0.000	0.000	47.755	0.003	0.003	0.000	0.000	0.000	0.000
509	A	567	LEU	0	0.005	-0.001	49.469	0.001	0.001	0.000	0.000	0.000	0.000
510	A	568	ALA	0	-0.015	0.013	51.921	0.001	0.001	0.000	0.000	0.000	0.000
511	A	569	ALA	0	0.029	0.008	46.499	0.004	0.004	0.000	0.000	0.000	0.000
512	A	570	SER	0	-0.065	-0.036	47.398	0.003	0.003	0.000	0.000	0.000	0.000
513	A	571	VAL	0	0.012	0.009	48.097	0.001	0.001	0.000	0.000	0.000	0.000
514	A	572	TYR	0	-0.024	0.055	47.123	0.005	0.005	0.000	0.000	0.000	0.000
515	A	573	PRO	0	-0.042	-0.040	48.059	0.001	0.001	0.000	0.000	0.000	0.000
516	A	574	ARG	1	0.864	0.905	49.191	-0.040	-0.040	0.000	0.000	0.000	0.000
517	A	575	LYS	1	0.873	0.928	53.540	-0.038	-0.038	0.000	0.000	0.000	0.000
518	A	576	THR	0	0.037	0.016	54.753	-0.003	-0.003	0.000	0.000	0.000	0.000
519	A	577	ILE	0	-0.069	-0.023	57.135	0.002	0.002	0.000	0.000	0.000	0.000
520	A	578	VAL	0	0.016	0.004	57.909	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	579	ARG	1	0.783	0.895	60.742	-0.008	-0.008	0.000	0.000	0.000	0.000
522	A	580	MET	0	-0.020	-0.003	63.192	0.000	0.000	0.000	0.000	0.000	0.000
523	A	581	SER	0	-0.047	-0.050	64.498	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	582	ASP	-1	-0.857	-0.905	65.888	0.007	0.007	0.000	0.000	0.000	0.000
525	A	583	PHE	0	-0.047	-0.014	63.818	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	584	LYS	1	0.887	0.929	69.236	0.004	0.004	0.000	0.000	0.000	0.000
527	A	585	SER	0	0.017	-0.028	71.644	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	586	ASN	0	0.014	-0.008	73.007	0.000	0.000	0.000	0.000	0.000	0.000
529	A	587	GLU	-1	-0.836	-0.898	68.169	-0.004	-0.004	0.000	0.000	0.000	0.000
530	A	588	TYR	0	0.003	-0.001	67.054	0.000	0.000	0.000	0.000	0.000	0.000
531	A	589	ALA	0	-0.028	-0.015	69.243	0.000	0.000	0.000	0.000	0.000	0.000
532	A	590	ASN	0	-0.038	-0.018	67.741	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	591	LEU	0	-0.032	0.014	63.395	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	592	VAL	0	-0.004	-0.010	62.704	0.000	0.000	0.000	0.000	0.000	0.000
535	A	593	GLY	0	0.041	-0.005	65.669	0.002	0.002	0.000	0.000	0.000	0.000
536	A	594	GLY	0	-0.001	0.008	68.424	0.001	0.001	0.000	0.000	0.000	0.000
537	A	595	ASN	0	0.013	-0.011	70.170	0.001	0.001	0.000	0.000	0.000	0.000
538	A	596	VAL	0	-0.022	0.001	72.712	0.001	0.001	0.000	0.000	0.000	0.000
539	A	597	TYR	0	-0.058	-0.057	70.266	0.001	0.001	0.000	0.000	0.000	0.000
540	A	598	GLU	-1	-0.775	-0.849	72.156	0.003	0.003	0.000	0.000	0.000	0.000
541	A	599	PRO	0	0.000	0.002	75.513	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	600	HIS	0	-0.030	-0.013	78.695	0.000	0.000	0.000	0.000	0.000	0.000
543	A	601	GLU	-1	-0.800	-0.875	78.117	0.002	0.002	0.000	0.000	0.000	0.000
544	A	602	GLU	-1	-0.869	-0.938	81.100	-0.006	-0.006	0.000	0.000	0.000	0.000
545	A	603	ASN	0	-0.063	-0.037	81.659	0.000	0.000	0.000	0.000	0.000	0.000
546	A	604	PRO	0	0.070	0.024	76.521	0.001	0.001	0.000	0.000	0.000	0.000
547	A	605	MET	0	-0.032	-0.001	76.602	0.001	0.001	0.000	0.000	0.000	0.000
548	A	606	LEU	0	-0.029	-0.018	77.795	0.001	0.001	0.000	0.000	0.000	0.000
549	A	607	GLY	0	0.026	0.034	78.825	0.001	0.001	0.000	0.000	0.000	0.000
550	A	608	PHE	0	-0.035	-0.012	75.109	0.002	0.002	0.000	0.000	0.000	0.000
551	A	609	ARG	1	0.865	0.916	72.003	-0.006	-0.006	0.000	0.000	0.000	0.000
552	A	610	GLY	0	0.044	0.025	71.836	0.001	0.001	0.000	0.000	0.000	0.000
553	A	611	ALA	0	0.046	0.023	72.878	0.000	0.000	0.000	0.000	0.000	0.000
554	A	612	ALA	0	-0.017	-0.013	74.162	0.000	0.000	0.000	0.000	0.000	0.000
555	A	613	ARG	1	0.759	0.846	71.177	-0.005	-0.005	0.000	0.000	0.000	0.000
556	A	614	TYR	0	-0.058	-0.049	68.368	0.001	0.001	0.000	0.000	0.000	0.000
557	A	615	VAL	0	-0.013	-0.011	72.233	0.001	0.001	0.000	0.000	0.000	0.000
558	A	616	ALA	0	-0.026	0.015	75.092	0.000	0.000	0.000	0.000	0.000	0.000
559	A	617	ASP	-1	-0.886	-0.956	75.348	0.014	0.014	0.000	0.000	0.000	0.000
560	A	618	ASN	0	0.002	-0.007	75.841	0.001	0.001	0.000	0.000	0.000	0.000
561	A	619	PHE	0	-0.040	-0.047	71.356	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	620	LYS	1	0.901	0.972	71.002	-0.015	-0.015	0.000	0.000	0.000	0.000
563	A	621	ASP	-1	-0.856	-0.930	68.839	0.017	0.017	0.000	0.000	0.000	0.000
564	A	622	CYS	0	-0.038	-0.011	66.655	0.000	0.000	0.000	0.000	0.000	0.000
565	A	623	PHE	0	0.033	0.014	65.814	0.001	0.001	0.000	0.000	0.000	0.000
566	A	624	ALA	0	0.045	0.027	65.764	0.001	0.001	0.000	0.000	0.000	0.000
567	A	625	LEU	0	-0.030	-0.012	61.885	0.002	0.002	0.000	0.000	0.000	0.000
568	A	626	GLU	-1	-0.778	-0.872	61.208	0.015	0.015	0.000	0.000	0.000	0.000
569	A	627	CYS	0	-0.048	-0.024	61.284	0.002	0.002	0.000	0.000	0.000	0.000
570	A	628	LYS	1	0.918	0.972	57.809	-0.024	-0.024	0.000	0.000	0.000	0.000
571	A	629	ALA	0	-0.005	0.001	57.056	0.003	0.003	0.000	0.000	0.000	0.000
572	A	630	LEU	0	0.040	0.011	56.625	0.003	0.003	0.000	0.000	0.000	0.000
573	A	631	LYS	1	0.807	0.888	57.706	-0.044	-0.044	0.000	0.000	0.000	0.000
574	A	632	ARG	1	0.854	0.920	52.190	-0.030	-0.030	0.000	0.000	0.000	0.000
575	A	633	VAL	0	0.025	0.010	52.865	0.004	0.004	0.000	0.000	0.000	0.000
576	A	634	ARG	1	0.797	0.904	53.058	-0.045	-0.045	0.000	0.000	0.000	0.000
577	A	635	ASP	-1	-0.840	-0.905	54.533	0.054	0.054	0.000	0.000	0.000	0.000
578	A	636	GLU	-1	-0.908	-0.960	51.605	0.053	0.053	0.000	0.000	0.000	0.000
579	A	637	MET	0	0.002	0.005	49.009	0.004	0.004	0.000	0.000	0.000	0.000
580	A	638	GLY	0	-0.035	-0.011	49.140	0.004	0.004	0.000	0.000	0.000	0.000
581	A	639	LEU	0	-0.008	0.017	48.335	0.003	0.003	0.000	0.000	0.000	0.000
582	A	640	THR	0	-0.010	-0.024	52.083	-0.004	-0.004	0.000	0.000	0.000	0.000
583	A	641	ASN	0	-0.055	-0.034	52.185	0.000	0.000	0.000	0.000	0.000	0.000
584	A	642	VAL	0	0.030	0.020	54.919	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	643	GLU	-1	-0.768	-0.844	57.399	0.040	0.040	0.000	0.000	0.000	0.000
586	A	644	ILE	0	0.013	0.015	61.150	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	645	MET	0	-0.022	-0.021	63.464	0.001	0.001	0.000	0.000	0.000	0.000
588	A	646	ILE	0	-0.015	-0.012	66.099	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	647	PRO	0	0.027	0.017	68.139	0.000	0.000	0.000	0.000	0.000	0.000
590	A	648	PHE	0	-0.037	-0.041	70.986	0.000	0.000	0.000	0.000	0.000	0.000
591	A	649	VAL	0	-0.003	0.016	73.646	0.000	0.000	0.000	0.000	0.000	0.000
592	A	650	ARG	1	0.862	0.929	76.264	-0.008	-0.008	0.000	0.000	0.000	0.000
593	A	651	THR	0	-0.017	-0.013	79.893	0.000	0.000	0.000	0.000	0.000	0.000
594	A	652	LEU	0	0.049	0.008	80.014	0.001	0.001	0.000	0.000	0.000	0.000
595	A	653	GLY	0	0.029	0.023	80.420	0.001	0.001	0.000	0.000	0.000	0.000
596	A	654	GLU	-1	-0.819	-0.918	77.547	0.013	0.013	0.000	0.000	0.000	0.000
597	A	655	ALA	0	0.027	0.005	75.782	0.001	0.001	0.000	0.000	0.000	0.000
598	A	656	GLU	-1	-0.924	-0.936	75.532	0.024	0.024	0.000	0.000	0.000	0.000
599	A	657	ALA	0	0.013	0.003	76.612	0.001	0.001	0.000	0.000	0.000	0.000
600	A	658	VAL	0	0.039	0.018	71.157	0.001	0.001	0.000	0.000	0.000	0.000
601	A	659	VAL	0	-0.033	-0.014	71.568	0.001	0.001	0.000	0.000	0.000	0.000
602	A	660	LYS	1	0.911	0.961	71.953	-0.021	-0.021	0.000	0.000	0.000	0.000
603	A	661	ALA	0	0.036	0.025	71.627	0.001	0.001	0.000	0.000	0.000	0.000
604	A	662	LEU	0	-0.005	0.000	66.352	0.001	0.001	0.000	0.000	0.000	0.000
605	A	663	LYS	1	0.865	0.925	67.606	-0.035	-0.035	0.000	0.000	0.000	0.000
606	A	664	GLU	-1	-0.948	-0.980	68.781	0.026	0.026	0.000	0.000	0.000	0.000
607	A	665	ASN	0	-0.058	-0.030	65.477	0.000	0.000	0.000	0.000	0.000	0.000
608	A	666	GLY	0	-0.020	-0.010	64.179	0.001	0.001	0.000	0.000	0.000	0.000
609	A	667	LEU	0	-0.025	-0.009	61.398	0.003	0.003	0.000	0.000	0.000	0.000
610	A	668	GLU	-1	-0.800	-0.898	65.039	0.038	0.038	0.000	0.000	0.000	0.000
611	A	669	ARG	1	0.881	0.936	65.757	-0.032	-0.032	0.000	0.000	0.000	0.000
612	A	670	GLY	0	-0.006	0.009	65.713	0.000	0.000	0.000	0.000	0.000	0.000
613	A	671	LYS	1	0.809	0.914	62.887	-0.040	-0.040	0.000	0.000	0.000	0.000
614	A	672	ASN	0	-0.044	-0.044	56.450	0.001	0.001	0.000	0.000	0.000	0.000
615	A	673	GLY	0	0.032	0.016	59.541	0.000	0.000	0.000	0.000	0.000	0.000
616	A	674	LEU	0	-0.052	-0.002	61.503	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	675	ARG	1	0.853	0.894	62.260	-0.039	-0.039	0.000	0.000	0.000	0.000
618	A	676	LEU	0	-0.015	-0.007	64.157	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	677	ILE	0	-0.012	0.000	65.385	0.000	0.000	0.000	0.000	0.000	0.000
620	A	678	MET	0	-0.017	0.019	68.045	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	679	MET	0	-0.029	-0.018	69.273	0.001	0.001	0.000	0.000	0.000	0.000
622	A	680	CYS	0	-0.058	-0.026	70.978	0.000	0.000	0.000	0.000	0.000	0.000
623	A	681	GLU	-1	-0.769	-0.914	72.623	0.010	0.010	0.000	0.000	0.000	0.000
624	A	682	LEU	0	0.046	0.039	75.450	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	683	PRO	0	0.032	-0.009	79.063	0.001	0.001	0.000	0.000	0.000	0.000
626	A	684	SER	0	-0.017	-0.012	81.823	0.001	0.001	0.000	0.000	0.000	0.000
627	A	685	ASN	0	0.005	-0.007	77.061	0.000	0.000	0.000	0.000	0.000	0.000
628	A	686	ALA	0	0.048	0.029	79.487	0.001	0.001	0.000	0.000	0.000	0.000
629	A	687	VAL	0	-0.026	-0.022	80.732	0.001	0.001	0.000	0.000	0.000	0.000
630	A	688	LEU	0	-0.072	-0.022	82.845	0.000	0.000	0.000	0.000	0.000	0.000
631	A	689	ALA	0	0.065	0.046	78.888	0.001	0.001	0.000	0.000	0.000	0.000
632	A	690	GLU	-1	-0.795	-0.900	78.886	0.025	0.025	0.000	0.000	0.000	0.000
633	A	691	GLN	0	0.015	-0.001	80.096	0.001	0.001	0.000	0.000	0.000	0.000
634	A	692	PHE	0	0.026	-0.004	77.269	0.001	0.001	0.000	0.000	0.000	0.000
635	A	693	LEU	0	-0.005	0.012	73.519	0.001	0.001	0.000	0.000	0.000	0.000
636	A	694	GLN	0	-0.077	-0.039	75.163	0.002	0.002	0.000	0.000	0.000	0.000
637	A	695	TYR	0	-0.068	-0.049	74.935	0.002	0.002	0.000	0.000	0.000	0.000
638	A	696	PHE	0	-0.014	-0.010	70.200	0.001	0.001	0.000	0.000	0.000	0.000
639	A	697	ASP	-1	-0.813	-0.899	67.489	0.037	0.037	0.000	0.000	0.000	0.000
640	A	698	GLY	0	0.002	-0.015	69.384	0.001	0.001	0.000	0.000	0.000	0.000
641	A	699	PHE	0	-0.027	-0.019	70.395	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	700	SER	0	0.032	0.011	65.862	0.002	0.002	0.000	0.000	0.000	0.000
643	A	701	ILE	0	-0.003	-0.010	69.042	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	702	GLY	0	0.051	0.027	70.367	0.000	0.000	0.000	0.000	0.000	0.000
645	A	703	SER	0	-0.026	-0.044	71.573	0.000	0.000	0.000	0.000	0.000	0.000
646	A	704	ASN	0	0.029	0.028	71.582	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	705	ASP	-1	-0.784	-0.898	73.618	0.003	0.003	0.000	0.000	0.000	0.000
648	A	706	MET	0	0.020	0.040	75.524	0.000	0.000	0.000	0.000	0.000	0.000
649	A	707	THR	0	-0.017	-0.024	76.386	0.000	0.000	0.000	0.000	0.000	0.000
650	A	708	GLN	0	0.016	0.009	75.377	-0.002	-0.002	0.000	0.000	0.000	0.000
651	A	709	LEU	0	-0.007	0.002	78.812	0.000	0.000	0.000	0.000	0.000	0.000
652	A	710	THR	0	-0.101	-0.062	81.050	0.000	0.000	0.000	0.000	0.000	0.000
653	A	711	LEU	0	-0.049	-0.035	81.489	0.000	0.000	0.000	0.000	0.000	0.000
654	A	712	GLY	0	-0.017	0.018	83.853	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	713	LEU	0	-0.070	-0.040	81.293	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	714	ASP	-1	-0.835	-0.923	77.897	-0.005	-0.005	0.000	0.000	0.000	0.000
657	A	715	ARG	1	0.873	0.905	72.155	0.002	0.002	0.000	0.000	0.000	0.000
658	A	716	ASP	-1	-0.903	-0.950	73.626	-0.008	-0.008	0.000	0.000	0.000	0.000
659	A	717	SER	0	-0.072	-0.027	76.403	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	718	GLY	0	0.028	0.000	79.698	0.001	0.001	0.000	0.000	0.000	0.000
661	A	719	LEU	0	-0.073	-0.031	80.491	0.000	0.000	0.000	0.000	0.000	0.000
662	A	720	VAL	0	0.017	-0.008	82.658	0.000	0.000	0.000	0.000	0.000	0.000
663	A	721	SER	0	-0.010	0.015	78.344	0.001	0.001	0.000	0.000	0.000	0.000
664	A	722	GLU	-1	-0.950	-0.962	79.642	-0.008	-0.008	0.000	0.000	0.000	0.000
665	A	723	SER	0	-0.044	-0.022	81.463	0.001	0.001	0.000	0.000	0.000	0.000
666	A	724	PHE	0	-0.065	-0.033	74.494	0.001	0.001	0.000	0.000	0.000	0.000
667	A	725	ASP	-1	-0.786	-0.891	77.795	0.000	0.000	0.000	0.000	0.000	0.000
668	A	726	GLU	-1	-0.865	-0.915	72.463	0.004	0.004	0.000	0.000	0.000	0.000
669	A	727	ARG	1	0.791	0.881	75.719	0.001	0.001	0.000	0.000	0.000	0.000
670	A	728	ASN	0	0.049	0.025	78.619	0.001	0.001	0.000	0.000	0.000	0.000
671	A	729	PRO	0	0.026	0.001	81.769	0.001	0.001	0.000	0.000	0.000	0.000
672	A	730	ALA	0	0.008	0.008	84.000	0.001	0.001	0.000	0.000	0.000	0.000
673	A	731	VAL	0	0.013	0.010	77.928	0.001	0.001	0.000	0.000	0.000	0.000
674	A	732	LYS	1	0.885	0.956	78.200	-0.007	-0.007	0.000	0.000	0.000	0.000
675	A	733	VAL	0	0.000	0.003	80.491	0.001	0.001	0.000	0.000	0.000	0.000
676	A	734	MET	0	-0.022	-0.005	80.349	0.002	0.002	0.000	0.000	0.000	0.000
677	A	735	LEU	0	-0.021	-0.011	74.849	0.001	0.001	0.000	0.000	0.000	0.000
678	A	736	HIS	0	-0.014	-0.016	77.400	0.001	0.001	0.000	0.000	0.000	0.000
679	A	737	LEU	0	-0.051	-0.020	79.523	0.001	0.001	0.000	0.000	0.000	0.000
680	A	738	ALA	0	0.031	0.007	76.023	0.001	0.001	0.000	0.000	0.000	0.000
681	A	739	ILE	0	-0.002	0.004	73.101	0.002	0.002	0.000	0.000	0.000	0.000
682	A	740	SER	0	0.014	0.000	75.678	0.002	0.002	0.000	0.000	0.000	0.000
683	A	741	ALA	0	-0.018	-0.002	78.171	0.001	0.001	0.000	0.000	0.000	0.000
684	A	742	CYS	0	-0.058	-0.027	72.869	0.001	0.001	0.000	0.000	0.000	0.000
685	A	743	ARG	1	0.877	0.949	70.801	-0.025	-0.025	0.000	0.000	0.000	0.000
686	A	744	LYS	1	0.774	0.880	75.064	-0.024	-0.024	0.000	0.000	0.000	0.000
687	A	745	GLN	0	-0.065	-0.028	75.300	0.000	0.000	0.000	0.000	0.000	0.000
688	A	746	ASN	0	-0.074	-0.036	71.387	0.001	0.001	0.000	0.000	0.000	0.000
689	A	747	LYS	1	0.849	0.927	70.327	-0.029	-0.029	0.000	0.000	0.000	0.000
690	A	748	TYR	0	0.008	0.011	64.088	0.000	0.000	0.000	0.000	0.000	0.000
691	A	749	VAL	0	0.039	0.011	68.474	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	750	GLY	0	0.031	0.036	66.863	0.001	0.001	0.000	0.000	0.000	0.000
693	A	751	ILE	0	-0.019	0.001	67.403	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	752	CYS	0	-0.027	-0.013	65.083	0.001	0.001	0.000	0.000	0.000	0.000
695	A	753	GLY	0	0.060	0.031	66.269	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	754	GLN	0	0.046	0.008	63.266	0.003	0.003	0.000	0.000	0.000	0.000
697	A	755	GLY	0	0.061	0.051	67.176	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	756	PRO	0	-0.035	-0.037	67.076	0.000	0.000	0.000	0.000	0.000	0.000
699	A	757	SER	0	-0.006	0.002	64.227	0.000	0.000	0.000	0.000	0.000	0.000
700	A	758	ASP	-1	-0.893	-0.957	66.566	-0.004	-0.004	0.000	0.000	0.000	0.000
701	A	759	HIS	0	-0.033	-0.020	69.204	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	760	PRO	0	0.090	0.044	68.820	0.002	0.002	0.000	0.000	0.000	0.000
703	A	761	ASP	-1	-0.843	-0.931	70.768	0.007	0.007	0.000	0.000	0.000	0.000
704	A	762	PHE	0	-0.096	-0.041	72.460	0.001	0.001	0.000	0.000	0.000	0.000
705	A	763	ALA	0	0.026	0.007	68.550	0.002	0.002	0.000	0.000	0.000	0.000
706	A	764	LYS	1	0.804	0.925	70.636	-0.006	-0.006	0.000	0.000	0.000	0.000
707	A	765	TRP	0	0.055	0.014	72.640	0.001	0.001	0.000	0.000	0.000	0.000
708	A	766	LEU	0	0.012	0.007	70.800	0.001	0.001	0.000	0.000	0.000	0.000
709	A	767	VAL	0	-0.036	-0.020	68.661	0.002	0.002	0.000	0.000	0.000	0.000
710	A	768	GLU	-1	-0.953	-0.975	71.428	0.015	0.015	0.000	0.000	0.000	0.000
711	A	769	GLU	-1	-0.860	-0.917	74.945	0.017	0.017	0.000	0.000	0.000	0.000
712	A	770	GLY	0	-0.005	-0.007	72.334	0.001	0.001	0.000	0.000	0.000	0.000
713	A	771	ILE	0	-0.026	-0.005	68.479	0.002	0.002	0.000	0.000	0.000	0.000
714	A	772	GLU	-1	-0.854	-0.917	64.642	0.036	0.036	0.000	0.000	0.000	0.000
715	A	773	SER	0	-0.054	-0.042	63.286	0.001	0.001	0.000	0.000	0.000	0.000
716	A	774	VAL	0	0.068	0.027	63.829	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	775	SER	0	-0.041	-0.012	61.953	0.002	0.002	0.000	0.000	0.000	0.000
718	A	776	LEU	0	-0.019	-0.001	60.806	-0.002	-0.002	0.000	0.000	0.000	0.000
719	A	777	ASN	0	0.045	0.020	59.631	0.003	0.003	0.000	0.000	0.000	0.000
720	A	778	PRO	0	0.038	0.013	54.317	0.000	0.000	0.000	0.000	0.000	0.000
721	A	779	ASP	-1	-0.907	-0.958	56.242	-0.007	-0.007	0.000	0.000	0.000	0.000
722	A	780	THR	0	0.028	0.030	57.128	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	781	VAL	0	-0.051	-0.010	56.167	0.002	0.002	0.000	0.000	0.000	0.000
724	A	782	ILE	0	0.022	-0.001	53.461	0.002	0.002	0.000	0.000	0.000	0.000
725	A	783	GLU	-1	-0.834	-0.923	57.405	0.000	0.000	0.000	0.000	0.000	0.000
726	A	784	THR	0	0.010	-0.009	60.649	0.001	0.001	0.000	0.000	0.000	0.000
727	A	785	TRP	0	-0.048	-0.020	56.139	0.001	0.001	0.000	0.000	0.000	0.000
728	A	786	LEU	0	-0.035	-0.023	57.142	0.002	0.002	0.000	0.000	0.000	0.000
729	A	787	TYR	0	-0.062	-0.048	61.131	0.000	0.000	0.000	0.000	0.000	0.000
730	A	788	LEU	0	0.011	-0.011	64.261	0.001	0.001	0.000	0.000	0.000	0.000
731	A	789	ALA	0	-0.053	-0.031	61.558	0.001	0.001	0.000	0.000	0.000	0.000
732	A	790	ASN	0	-0.063	-0.027	63.532	0.001	0.001	0.000	0.000	0.000	0.000
733	A	791	GLU	-1	-0.827	-0.895	65.157	0.009	0.009	0.000	0.000	0.000	0.000
734	A	792	LEU	0	-0.086	-0.024	64.608	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)