FMO DATABASE

FMODB ID: 66Y5Z

Calculation Name: 5HQM-AB-Xray434

Preferred Name:

Target Type:

Ligand Name: 2-carboxyarabinitol-1,5-diphosphate

ligand 3-letter code: CAP

PDB ID: 5HQM

Chain ID: AB

ChEMBL ID:

UniProt ID: Q6N0W9

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: M. Fujii, S. Tanaka, Interspecies Comparison of Interaction Energies between Photosynthetic Protein RuBisCO and 2CABP Ligand, Int. J. Mol. Sci. 2022, 23(19), 11347.

DOI: 10.3390/ijms231911347

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	917
LigandResidueName	CAP
LigandFragmentNumber	916
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-27442164.841084
FMO2-HF: Nuclear repulsion	27084408.263018
FMO2-HF: Total energy	-357756.578067
FMO2-MP2: Total energy	-358789.993904

3D Structure

Snapshot

Ligand structure

CAP

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.
-733.660	-723.554	162.945	-86.255	-86.788	-0.687

Interactive mode: IFIE and PIEDA for fragment #916(A:501:CAP)

Summations of interaction energy for fragment #916(A:501:CAP)

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.
-733.66	-723.554	162.945	-86.255	-86.788	0.687

Interaction energy analysis for fragmet #916(A:501:CAP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -4 / q_Mulliken : -2.873 / q_NPA : -3.310

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].
163	A	165	ILE	0	0.005	0.008	2.126	-11.140	-8.312	4.306	-2.607	-4.528	0.013
164	A	166	ILE	0	-0.011	0.000	5.050	3.852	3.975	-0.001	-0.004	-0.117	0.000
165	A	167	LYS	1	0.870	0.923	2.075	-246.799	-244.106	8.821	-5.026	-6.489	0.071
167	A	169	LYS	1	0.815	0.909	4.319	-164.227	-163.636	0.000	-0.291	-0.299	0.001
190	A	192	KCX	-1	-0.541	-0.836	2.039	179.529	178.794	15.255	-6.177	-8.343	-0.077
192	A	194	ASP	0	0.178	0.024	4.188	5.665	5.803	-0.001	-0.049	-0.087	0.000
193	A	195	GLU	0	0.112	-0.053	3.855	-15.543	-15.220	-0.001	-0.074	-0.248	0.000
287	A	288	HIS	0	0.268	0.138	1.878	8.524	4.643	13.873	-5.278	-4.714	-0.045
288	A	289	ARG	1	0.807	0.878	1.829	-283.587	-279.065	17.246	-12.446	-9.321	0.172
289	A	290	ALA	0	0.021	0.015	4.590	-0.816	-0.717	-0.001	-0.017	-0.080	0.000
291	A	292	HIS	0	-0.013	-0.021	4.032	9.465	10.196	0.042	-0.234	-0.539	0.000
321	A	322	HIS	0	0.035	0.048	1.909	-62.002	-57.353	9.681	-7.517	-6.813	0.101
322	A	323	THR	0	-0.013	-0.014	4.599	-5.960	-5.782	-0.001	-0.027	-0.150	0.000
323	A	324	GLY	0	0.036	0.031	3.124	-12.274	-10.276	0.181	-1.097	-1.083	0.010
324	A	325	THR	0	-0.019	-0.015	4.059	-26.376	-26.052	0.006	-0.120	-0.210	0.001
329	A	330	LYS	1	0.719	0.848	1.864	-277.763	-277.676	11.236	-6.146	-5.177	0.076
330	A	331	MET	0	-0.018	0.003	2.369	-26.212	-22.542	2.038	-2.015	-3.692	0.023
331	A	332	GLU	-1	-0.869	-0.911	5.687	83.701	83.753	-0.001	-0.001	-0.049	0.000
367	A	368	ILE	0	-0.026	-0.016	5.097	17.664	17.889	-0.001	-0.006	-0.217	0.000
368	A	369	SER	0	0.051	0.010	2.337	-5.799	-0.381	2.625	-3.521	-4.521	0.005
369	A	370	GLY	0	0.099	0.055	2.109	9.803	12.657	6.300	-3.980	-5.173	0.015
370	A	371	GLY	0	-0.037	-0.022	1.867	-49.486	-53.401	10.217	-1.836	-4.466	0.068
371	A	372	MET	0	-0.033	-0.007	3.609	-35.364	-34.344	0.045	-0.425	-0.639	0.007
372	A	373	ASN	0	0.024	-0.024	4.819	2.800	2.965	-0.001	-0.006	-0.157	0.000
391	A	392	THR	0	-0.051	-0.023	3.990	-12.525	-12.302	-0.001	-0.028	-0.193	0.000
392	A	393	ALA	0	0.026	0.009	2.857	15.576	17.851	0.366	-1.265	-1.377	0.012
393	A	394	GLY	0	0.011	0.019	1.872	-47.901	-48.824	10.454	-5.723	-3.809	0.077
394	A	395	GLY	0	0.029	-0.012	1.779	-54.326	-59.061	13.417	-4.735	-3.947	0.059
395	A	396	GLY	0	-0.032	-0.016	3.610	-33.131	-32.321	0.044	-0.305	-0.550	0.006
509	B	49	GLU	-1	-0.778	-0.894	5.470	182.827	182.858	-0.001	-0.017	-0.012	0.000
514	B	54	THR	0	-0.052	-0.067	1.544	-25.552	-37.981	29.705	-12.565	-4.711	0.080
515	B	55	ASN	0	0.012	-0.001	4.255	-5.987	-5.307	0.003	-0.255	-0.427	0.001
516	B	56	VAL	0	-0.035	-0.009	4.973	-14.840	-14.725	-0.001	-0.002	-0.113	0.000
572	B	112	ASN	0	0.100	-0.001	2.061	-8.597	-8.804	7.096	-2.451	-4.438	0.011
573	B	113	ASN	0	-0.010	-0.016	4.775	3.873	3.982	-0.001	-0.009	-0.099	0.000
1	A	3	GLN	0	0.043	0.017	37.360	0.009	0.009	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.045	-0.005	38.624	0.465	0.465	0.000	0.000	0.000	0.000
3	A	5	ASN	0	-0.028	-0.006	39.703	0.350	0.350	0.000	0.000	0.000	0.000
4	A	6	ARG	1	0.804	0.899	39.028	-29.544	-29.544	0.000	0.000	0.000	0.000
5	A	7	TYR	0	0.003	-0.015	34.738	-0.280	-0.280	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.014	-0.005	35.105	1.123	1.123	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.006	0.003	36.414	-1.114	-1.114	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.015	0.000	35.041	0.400	0.400	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.033	-0.001	37.567	0.082	0.082	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.049	-0.014	35.787	-0.312	-0.312	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.984	0.998	36.417	-28.609	-28.609	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.710	-0.850	29.011	39.506	39.506	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.012	-0.011	32.729	0.277	0.277	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.909	-0.960	34.343	29.363	29.363	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.015	-0.001	32.439	-0.190	-0.190	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.026	-0.005	29.018	0.299	0.299	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.055	-0.030	31.862	0.046	0.046	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.010	0.000	35.124	-0.368	-0.368	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.010	-0.002	32.020	-0.258	-0.258	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.881	0.932	32.596	-32.412	-32.412	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.045	0.015	30.601	0.040	0.040	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.007	0.007	24.254	0.538	0.538	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.047	-0.001	25.736	-1.009	-1.009	0.000	0.000	0.000	0.000
24	A	26	CYS	0	-0.025	-0.003	22.898	2.085	2.085	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.040	0.036	22.389	-1.999	-1.999	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.005	-0.046	21.493	2.175	2.175	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.010	0.020	20.941	-1.628	-1.628	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.058	-0.034	22.558	1.132	1.132	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.984	0.992	25.375	-40.087	-40.087	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.039	0.008	27.646	0.567	0.567	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.852	0.955	28.926	-38.842	-38.842	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.019	-0.025	31.634	-1.003	-1.003	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.001	-0.009	34.581	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.007	0.017	34.726	-0.660	-0.660	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.000	0.010	36.167	-0.730	-0.730	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.029	0.013	35.846	1.110	1.110	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.077	0.037	28.722	0.123	0.123	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.064	0.026	33.308	0.600	0.600	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.042	-0.025	35.270	0.437	0.437	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.003	-0.004	30.698	0.014	0.014	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.032	0.010	30.619	0.748	0.748	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.026	-0.011	31.628	0.363	0.363	0.000	0.000	0.000	0.000
43	A	45	HIS	1	0.747	0.850	33.575	-34.229	-34.229	0.000	0.000	0.000	0.000
44	A	46	PHE	0	0.055	0.015	23.864	0.028	0.028	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.016	0.008	29.446	0.717	0.717	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.000	0.009	30.944	0.065	0.065	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.795	-0.910	29.905	34.650	34.650	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.013	0.016	27.072	1.527	1.527	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.034	-0.034	28.552	0.026	0.026	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.024	-0.035	31.306	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	53	GLY	0	-0.029	-0.007	34.267	-0.971	-0.971	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.030	-0.024	34.243	0.931	0.931	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.017	-0.014	35.771	-0.182	-0.182	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.039	-0.011	37.303	-0.546	-0.546	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.957	-0.971	40.594	25.930	25.930	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.001	-0.008	40.933	-0.115	-0.115	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.006	-0.010	43.720	-0.103	-0.103	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.021	-0.040	42.404	-0.362	-0.362	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.047	-0.008	41.871	0.454	0.454	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.816	-0.877	43.391	26.265	26.265	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.950	-0.999	43.713	26.067	26.067	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.011	-0.008	39.346	0.232	0.232	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.021	-0.032	38.518	0.757	0.757	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.942	0.974	38.785	-25.665	-25.665	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.002	0.022	39.399	0.376	0.376	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.053	-0.029	35.110	0.490	0.490	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.731	-0.824	34.429	31.331	31.331	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.013	-0.009	30.435	0.195	0.195	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.041	-0.023	32.388	-0.764	-0.764	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.002	-0.006	31.388	0.995	0.995	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.041	-0.052	28.684	-0.851	-0.851	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.858	-0.934	30.348	36.761	36.761	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.043	-0.034	30.904	0.902	0.902	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.840	-0.914	29.413	36.514	36.514	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.933	-0.966	29.782	34.422	34.422	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.029	-0.008	30.623	0.628	0.628	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.055	-0.036	26.534	1.163	1.163	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.071	-0.032	25.453	1.825	1.825	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.012	0.017	24.459	1.441	1.441	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.012	0.006	25.992	-2.397	-2.397	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.850	0.932	26.233	-38.682	-38.682	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.022	-0.016	27.069	-1.522	-1.522	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.005	0.005	27.693	1.230	1.230	0.000	0.000	0.000	0.000
84	A	86	TYR	0	0.020	-0.029	25.450	-1.293	-1.293	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.026	0.026	29.688	0.690	0.690	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.017	-0.010	28.895	0.533	0.533	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.943	-0.977	30.598	33.126	33.126	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.036	-0.008	30.000	-0.292	-0.292	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.035	-0.007	25.098	0.429	0.429	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.713	-0.863	27.376	36.740	36.740	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.826	0.907	27.593	-35.688	-35.688	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.040	-0.016	26.214	-0.622	-0.622	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.040	-0.041	29.899	-1.027	-1.027	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.073	-0.029	28.870	-1.067	-1.067	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.775	-0.885	28.547	39.285	39.285	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.014	0.002	31.580	0.076	0.076	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.834	0.923	26.567	-38.326	-38.326	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.027	-0.011	24.613	-0.673	-0.673	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.021	0.018	22.619	0.889	0.889	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.004	-0.024	16.883	-0.880	-0.880	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.017	0.003	20.095	0.341	0.341	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.018	0.032	21.028	-0.976	-0.976	0.000	0.000	0.000	0.000
103	A	105	PHE	0	0.006	-0.005	18.388	-1.024	-1.024	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.002	0.004	16.053	-0.248	-0.248	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.008	0.002	20.239	0.284	0.284	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.020	-0.003	23.253	-0.980	-0.980	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.016	-0.016	21.418	0.201	0.201	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.046	0.003	17.823	0.401	0.401	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.083	0.048	20.332	1.803	1.803	0.000	0.000	0.000	0.000
110	A	112	ASN	0	0.093	-0.004	22.811	1.835	1.835	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.022	-0.024	23.428	1.043	1.043	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.010	-0.014	19.966	1.689	1.689	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.001	0.001	23.252	0.916	0.916	0.000	0.000	0.000	0.000
114	A	116	MET	0	-0.040	-0.007	26.069	-0.976	-0.976	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.054	0.034	28.759	0.673	0.673	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.840	-0.907	31.235	35.163	35.163	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.028	-0.014	26.215	-0.267	-0.267	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.958	-0.975	26.117	41.538	41.538	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.013	-0.023	22.019	1.338	1.338	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.034	0.006	22.274	-1.690	-1.690	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.830	0.956	13.179	-70.954	-70.954	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.008	-0.002	17.813	-1.008	-1.008	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.024	-0.035	16.804	3.987	3.987	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.746	-0.889	17.488	56.392	56.392	0.000	0.000	0.000	0.000
125	A	127	PHE	0	-0.017	-0.018	16.283	-1.814	-1.814	0.000	0.000	0.000	0.000
126	A	128	TYR	0	0.014	0.032	21.138	1.061	1.061	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.015	0.003	22.033	-1.017	-1.017	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.045	0.041	24.588	-0.081	-0.081	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.080	0.020	27.689	0.475	0.475	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.070	-0.041	29.209	0.192	0.192	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.018	0.010	23.856	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.058	0.033	23.160	0.570	0.570	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.940	0.963	24.894	-34.961	-34.961	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.102	-0.045	27.061	-0.704	-0.704	0.000	0.000	0.000	0.000
135	A	137	PHE	0	0.027	0.013	21.056	0.063	0.063	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.817	-0.880	20.969	47.115	47.115	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.020	0.020	19.685	-1.022	-1.022	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.016	-0.002	16.978	-0.740	-0.740	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.036	-0.027	19.209	-2.010	-2.010	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.055	-0.014	18.734	-2.105	-2.105	0.000	0.000	0.000	0.000
141	A	143	THR	0	0.001	-0.009	17.320	2.386	2.386	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.095	0.038	14.607	-0.692	-0.692	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.931	0.980	17.273	-48.053	-48.053	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.815	-0.914	20.495	49.843	49.843	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.034	0.028	14.875	-0.949	-0.949	0.000	0.000	0.000	0.000
146	A	148	TRP	0	-0.033	-0.016	18.143	-2.491	-2.491	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.858	0.922	21.241	-48.552	-48.552	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.014	0.007	20.437	-1.569	-1.569	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.054	-0.032	17.272	-0.502	-0.502	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.016	0.032	21.667	-0.818	-0.818	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.788	0.901	17.514	-62.482	-62.482	0.000	0.000	0.000	0.000
152	A	154	PRO	0	0.000	-0.006	24.477	-0.909	-0.909	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.013	-0.004	23.951	1.684	1.684	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.015	-0.019	23.784	0.892	0.892	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.013	-0.009	21.589	0.802	0.802	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.062	0.030	21.734	-0.864	-0.864	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.036	-0.009	19.492	0.074	0.074	0.000	0.000	0.000	0.000
158	A	160	PHE	0	0.074	0.028	10.899	1.181	1.181	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.039	-0.007	13.005	-3.444	-3.444	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.027	-0.006	11.184	6.364	6.364	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.073	0.020	9.400	-5.364	-5.364	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.045	-0.041	6.042	8.447	8.447	0.000	0.000	0.000	0.000
166	A	168	PRO	0	0.012	0.016	7.062	-7.745	-7.745	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.033	-0.018	7.405	-6.273	-6.273	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.058	0.020	11.026	0.572	0.572	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.035	0.004	11.792	-5.018	-5.018	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.929	0.963	14.799	-56.838	-56.838	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.032	0.009	16.990	1.880	1.880	0.000	0.000	0.000	0.000
173	A	175	GLN	0	0.021	0.014	17.970	0.516	0.516	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.031	-0.029	16.826	0.761	0.761	0.000	0.000	0.000	0.000
175	A	177	PHE	0	0.051	0.037	10.529	2.216	2.216	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.040	0.017	14.386	2.925	2.925	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.037	-0.031	16.778	-1.267	-1.267	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.056	0.042	12.021	-0.408	-0.408	0.000	0.000	0.000	0.000
179	A	181	CYS	0	-0.038	-0.013	13.266	3.283	3.283	0.000	0.000	0.000	0.000
180	A	182	TYR	0	-0.030	-0.014	14.220	-1.183	-1.183	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.910	-0.960	14.868	62.548	62.548	0.000	0.000	0.000	0.000
182	A	184	PHE	0	-0.008	0.001	9.689	-0.211	-0.211	0.000	0.000	0.000	0.000
183	A	185	TRP	0	0.050	0.014	13.464	-1.623	-1.623	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.035	-0.015	16.078	-3.290	-3.290	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.107	-0.049	15.929	-2.870	-2.870	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.027	-0.012	13.250	0.073	0.073	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.792	-0.894	13.658	64.956	64.956	0.000	0.000	0.000	0.000
188	A	190	PHE	0	-0.012	-0.014	7.975	-3.319	-3.319	0.000	0.000	0.000	0.000
189	A	191	ILE	0	-0.001	0.019	8.989	6.471	6.471	0.000	0.000	0.000	0.000
191	A	193	ASN	0	0.058	0.018	6.891	-0.792	-0.792	0.000	0.000	0.000	0.000
195	A	196	PRO	0	-0.034	0.019	5.714	-9.101	-9.101	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.067	-0.025	8.047	-10.385	-10.385	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.036	0.012	10.633	0.563	0.563	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.073	-0.039	14.091	-2.622	-2.622	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.026	0.022	13.006	-2.713	-2.713	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.018	-0.021	17.373	-1.601	-1.601	0.000	0.000	0.000	0.000
201	A	202	PHE	0	-0.007	-0.004	14.616	-2.441	-2.441	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.024	-0.033	15.859	-0.236	-0.236	0.000	0.000	0.000	0.000
203	A	204	PRO	0	0.022	0.038	17.376	1.636	1.636	0.000	0.000	0.000	0.000
204	A	205	PHE	0	0.086	0.035	16.082	-0.281	-0.281	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.893	0.950	18.630	-43.555	-43.555	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.910	-0.957	21.167	46.519	46.519	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.015	-0.016	14.656	0.158	0.158	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.026	0.020	16.988	0.811	0.811	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.946	0.972	18.344	-44.666	-44.666	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.001	0.015	19.041	-0.932	-0.932	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.007	-0.007	14.683	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.011	0.005	17.569	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.898	-0.947	20.346	45.680	45.680	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.024	-0.013	18.007	-0.766	-0.766	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.026	0.001	16.965	-0.764	-0.764	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.850	0.904	19.597	-44.655	-44.655	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.926	0.973	20.982	-51.276	-51.276	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.010	-0.008	19.597	-0.958	-0.958	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.002	-0.004	21.071	1.312	1.312	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.922	-0.942	23.180	41.082	41.082	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.829	0.924	23.619	-45.129	-45.129	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.088	-0.070	20.595	-0.463	-0.463	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.009	0.022	24.047	-0.577	-0.577	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.967	-0.970	21.653	49.533	49.533	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.005	-0.007	21.301	0.454	0.454	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.832	0.921	16.816	-58.567	-58.567	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.018	-0.003	14.178	-1.737	-1.737	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.009	-0.018	10.788	3.882	3.882	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.031	-0.021	9.321	-5.298	-5.298	0.000	0.000	0.000	0.000
230	A	231	PHE	0	0.025	0.004	9.988	4.368	4.368	0.000	0.000	0.000	0.000
231	A	232	ASN	0	0.050	0.031	9.193	-1.282	-1.282	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.062	-0.035	11.049	-4.207	-4.207	0.000	0.000	0.000	0.000
233	A	234	THR	0	0.009	-0.005	10.520	-3.956	-3.956	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.003	-0.014	13.391	-0.792	-0.792	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.781	-0.880	16.451	58.560	58.560	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.778	-0.887	18.793	43.887	43.887	0.000	0.000	0.000	0.000
237	A	238	HIS	1	0.904	0.925	20.656	-45.594	-45.594	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.011	-0.017	21.792	0.186	0.186	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.722	-0.815	19.010	51.456	51.456	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.046	-0.014	15.402	0.560	0.560	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.034	-0.018	18.938	0.721	0.721	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.037	0.025	22.034	-0.227	-0.227	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.746	0.846	14.784	-62.346	-62.346	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.049	0.017	18.883	0.557	0.557	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.924	-0.973	19.692	42.882	42.882	0.000	0.000	0.000	0.000
246	A	247	PHE	0	-0.014	-0.008	21.051	-1.188	-1.188	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.015	0.001	16.433	-0.639	-0.639	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.010	-0.003	20.420	-0.371	-0.371	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.959	-0.969	22.682	39.063	39.063	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.078	-0.052	22.219	-1.318	-1.318	0.000	0.000	0.000	0.000
251	A	252	PHE	0	-0.029	-0.025	17.496	0.028	0.028	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.007	0.015	22.717	-0.707	-0.707	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.872	-0.911	25.734	42.769	42.769	0.000	0.000	0.000	0.000
254	A	255	ASN	0	0.013	0.006	21.418	0.450	0.450	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.024	0.010	21.142	2.607	2.607	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.865	-0.936	20.922	49.994	49.994	0.000	0.000	0.000	0.000
257	A	258	HIS	1	0.797	0.899	18.447	-50.993	-50.993	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.019	-0.002	16.158	3.661	3.661	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.030	-0.003	12.860	-1.522	-1.522	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.001	-0.013	13.584	-0.137	-0.137	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.005	0.000	5.711	1.427	1.427	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.015	-0.001	9.976	-4.615	-4.615	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.813	-0.920	7.038	109.754	109.754	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.020	-0.025	8.997	-6.002	-6.002	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.048	-0.009	8.081	-4.305	-4.305	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.021	-0.012	9.671	-5.397	-5.397	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.005	-0.003	11.812	-5.643	-5.643	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.027	0.014	13.220	-4.923	-4.923	0.000	0.000	0.000	0.000
269	A	270	PRO	0	0.033	0.010	14.791	0.738	0.738	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.011	0.017	16.136	-0.957	-0.957	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.023	0.009	15.054	-1.512	-1.512	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.011	0.000	12.683	0.377	0.377	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.042	0.015	15.462	-1.264	-1.264	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.013	0.011	18.830	-3.117	-3.117	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.018	0.014	16.129	-1.775	-1.775	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.814	0.919	17.966	-53.547	-53.547	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.731	0.810	19.486	-46.625	-46.625	0.000	0.000	0.000	0.000
278	A	279	ALA	0	-0.035	0.002	21.598	-1.928	-1.928	0.000	0.000	0.000	0.000
279	A	280	PHE	0	-0.017	-0.012	19.248	-1.203	-1.203	0.000	0.000	0.000	0.000
280	A	281	PRO	0	0.024	0.031	20.256	1.958	1.958	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.926	0.959	21.827	-43.934	-43.934	0.000	0.000	0.000	0.000
282	A	283	GLN	0	-0.017	0.000	18.123	-2.442	-2.442	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.008	-0.024	12.059	2.262	2.262	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.009	0.018	13.174	1.862	1.862	0.000	0.000	0.000	0.000
285	A	286	HIS	0	-0.019	-0.028	6.089	-7.870	-7.870	0.000	0.000	0.000	0.000
286	A	287	TYR	0	0.039	0.011	7.315	0.838	0.838	0.000	0.000	0.000	0.000
290	A	291	GLY	0	0.057	0.023	5.426	-12.086	-12.086	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.024	0.025	6.855	-8.316	-8.316	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.006	0.006	8.354	-7.994	-7.994	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.029	-0.014	10.968	-6.178	-6.178	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.001	-0.011	8.127	-0.049	-0.049	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.075	-0.034	9.822	-3.469	-3.469	0.000	0.000	0.000	0.000
297	A	298	PRO	0	0.037	0.007	10.206	-5.978	-5.978	0.000	0.000	0.000	0.000
298	A	299	GLN	0	0.019	0.024	13.244	-3.483	-3.483	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.045	-0.009	13.977	-5.776	-5.776	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.943	0.969	15.783	-50.067	-50.067	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.821	0.902	17.444	-52.899	-52.899	0.000	0.000	0.000	0.000
302	A	303	GLY	0	0.067	0.030	15.895	3.825	3.825	0.000	0.000	0.000	0.000
303	A	304	TYR	0	0.008	0.002	11.193	-1.608	-1.608	0.000	0.000	0.000	0.000
304	A	305	THR	0	0.053	0.026	12.345	5.244	5.244	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.086	0.027	7.784	-0.156	-0.156	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.025	0.030	9.558	1.951	1.951	0.000	0.000	0.000	0.000
307	A	308	VAL	0	0.019	0.014	12.409	-1.615	-1.615	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.003	-0.007	7.103	-1.733	-1.733	0.000	0.000	0.000	0.000
309	A	310	SER	0	0.002	-0.019	9.191	2.535	2.535	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.832	0.917	10.776	-57.240	-57.240	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.023	-0.015	13.525	-4.333	-4.333	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.000	0.005	10.982	-2.871	-2.871	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.804	0.913	13.060	-59.759	-59.759	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.007	-0.015	15.504	-2.782	-2.782	0.000	0.000	0.000	0.000
315	A	316	GLN	0	-0.002	-0.021	13.266	-2.567	-2.567	0.000	0.000	0.000	0.000
316	A	317	GLY	0	0.003	0.017	16.663	-1.606	-1.606	0.000	0.000	0.000	0.000
317	A	318	ALA	0	0.001	-0.001	11.917	0.050	0.050	0.000	0.000	0.000	0.000
318	A	319	SER	0	-0.010	0.007	14.018	-2.080	-2.080	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.001	0.005	11.006	-1.561	-1.561	0.000	0.000	0.000	0.000
320	A	321	ILE	0	-0.015	-0.005	6.732	-1.672	-1.672	0.000	0.000	0.000	0.000
325	A	326	MET	0	-0.041	-0.006	6.720	-15.570	-15.570	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.045	0.032	8.177	-9.142	-9.142	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.031	-0.012	9.625	-4.302	-4.302	0.000	0.000	0.000	0.000
328	A	329	GLY	0	-0.001	0.005	7.180	-1.466	-1.466	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.010	-0.003	5.934	13.961	13.961	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.962	-0.987	7.982	69.625	69.625	0.000	0.000	0.000	0.000
334	A	335	ALA	0	0.042	0.022	11.181	2.188	2.188	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.004	-0.011	13.516	-0.898	-0.898	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.796	-0.902	8.797	97.490	97.490	0.000	0.000	0.000	0.000
337	A	338	ARG	1	0.886	0.929	11.464	-63.491	-63.491	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.014	-0.008	13.502	-1.689	-1.689	0.000	0.000	0.000	0.000
339	A	340	ILE	0	-0.021	-0.012	9.227	-3.106	-3.106	0.000	0.000	0.000	0.000
340	A	341	ALA	0	-0.014	-0.010	11.374	-0.853	-0.853	0.000	0.000	0.000	0.000
341	A	342	TYR	0	-0.018	-0.033	12.669	-2.870	-2.870	0.000	0.000	0.000	0.000
342	A	343	MET	0	-0.035	0.006	15.407	-3.770	-3.770	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.039	-0.023	10.796	-2.134	-2.134	0.000	0.000	0.000	0.000
344	A	345	THR	0	-0.053	-0.054	14.390	-0.206	-0.206	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.871	-0.903	16.904	53.381	53.381	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.876	-0.933	20.295	45.316	45.316	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.004	0.004	23.285	-1.187	-1.187	0.000	0.000	0.000	0.000
348	A	349	ALA	0	-0.020	-0.010	19.866	1.175	1.175	0.000	0.000	0.000	0.000
349	A	350	ASP	-1	-0.847	-0.905	21.375	44.703	44.703	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.010	-0.001	18.571	2.956	2.956	0.000	0.000	0.000	0.000
351	A	352	PRO	0	-0.076	-0.040	17.439	-1.878	-1.878	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.033	-0.028	20.269	-2.386	-2.386	0.000	0.000	0.000	0.000
353	A	354	PHE	0	-0.046	-0.015	22.301	-2.201	-2.201	0.000	0.000	0.000	0.000
354	A	355	HIS	1	0.815	0.888	22.662	-42.100	-42.100	0.000	0.000	0.000	0.000
355	A	356	GLN	0	-0.023	-0.030	21.163	-0.041	-0.041	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.816	-0.888	23.791	42.250	42.250	0.000	0.000	0.000	0.000
357	A	358	TRP	0	0.012	-0.034	17.880	0.265	0.265	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.059	-0.029	23.940	-0.464	-0.464	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.015	0.015	25.954	-0.990	-0.990	0.000	0.000	0.000	0.000
360	A	361	MET	0	-0.072	-0.009	20.802	1.317	1.317	0.000	0.000	0.000	0.000
361	A	362	ASN	0	-0.020	-0.021	20.241	0.151	0.151	0.000	0.000	0.000	0.000
362	A	363	PRO	0	-0.002	0.015	17.242	1.057	1.057	0.000	0.000	0.000	0.000
363	A	364	THR	0	-0.028	-0.018	11.811	-1.167	-1.167	0.000	0.000	0.000	0.000
364	A	365	THR	0	-0.042	-0.031	11.365	-1.554	-1.554	0.000	0.000	0.000	0.000
365	A	366	PRO	0	0.043	0.024	9.078	4.378	4.378	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.038	-0.016	5.899	-4.706	-4.706	0.000	0.000	0.000	0.000
373	A	374	ALA	0	0.035	0.003	7.567	-4.191	-4.191	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.004	0.008	11.102	-4.538	-4.538	0.000	0.000	0.000	0.000
375	A	376	ARG	1	0.830	0.888	8.474	-117.559	-117.559	0.000	0.000	0.000	0.000
376	A	377	MET	0	-0.057	0.000	9.846	1.455	1.455	0.000	0.000	0.000	0.000
377	A	378	PRO	0	0.021	0.006	12.171	-1.492	-1.492	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.048	0.035	15.401	-2.441	-2.441	0.000	0.000	0.000	0.000
379	A	380	PHE	0	0.000	0.001	9.262	-0.341	-0.341	0.000	0.000	0.000	0.000
380	A	381	PHE	0	0.002	-0.022	13.155	-0.021	-0.021	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.901	-0.930	15.761	57.891	57.891	0.000	0.000	0.000	0.000
382	A	383	ASN	0	-0.046	-0.012	13.332	-6.623	-6.623	0.000	0.000	0.000	0.000
383	A	384	LEU	0	-0.031	-0.008	12.088	-1.327	-1.327	0.000	0.000	0.000	0.000
384	A	385	GLY	0	0.044	0.034	15.408	-2.871	-2.871	0.000	0.000	0.000	0.000
385	A	386	HIS	0	-0.017	-0.008	14.821	-3.749	-3.749	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.001	-0.018	15.244	3.176	3.176	0.000	0.000	0.000	0.000
387	A	388	ASN	0	-0.059	-0.037	16.228	-0.028	-0.028	0.000	0.000	0.000	0.000
388	A	389	LEU	0	-0.012	-0.014	10.564	0.206	0.206	0.000	0.000	0.000	0.000
389	A	390	ILE	0	0.014	0.017	9.232	-3.627	-3.627	0.000	0.000	0.000	0.000
390	A	391	MET	0	0.003	0.008	7.244	5.793	5.793	0.000	0.000	0.000	0.000
396	A	397	ALA	0	-0.034	-0.002	5.889	-18.559	-18.559	0.000	0.000	0.000	0.000
397	A	398	PHE	0	0.032	-0.014	6.653	-15.265	-15.265	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.062	0.034	7.174	-8.387	-8.387	0.000	0.000	0.000	0.000
399	A	400	HIS	0	-0.085	-0.025	8.428	-5.825	-5.825	0.000	0.000	0.000	0.000
400	A	401	VAL	0	0.016	-0.003	11.293	-2.445	-2.445	0.000	0.000	0.000	0.000
401	A	402	ASP	-1	-0.819	-0.897	14.601	55.342	55.342	0.000	0.000	0.000	0.000
402	A	403	GLY	0	0.009	0.011	13.375	-2.860	-2.860	0.000	0.000	0.000	0.000
403	A	404	GLY	0	0.060	0.017	11.107	1.760	1.760	0.000	0.000	0.000	0.000
404	A	405	ALA	0	0.013	0.017	12.089	1.800	1.800	0.000	0.000	0.000	0.000
405	A	406	ALA	0	-0.033	-0.025	14.942	-0.860	-0.860	0.000	0.000	0.000	0.000
406	A	407	GLY	0	0.077	0.033	10.814	0.006	0.006	0.000	0.000	0.000	0.000
407	A	408	ALA	0	0.014	0.034	11.041	3.042	3.042	0.000	0.000	0.000	0.000
408	A	409	LYS	1	0.918	0.955	12.017	-58.638	-58.638	0.000	0.000	0.000	0.000
409	A	410	SER	0	-0.039	-0.026	11.566	-0.333	-0.333	0.000	0.000	0.000	0.000
410	A	411	LEU	0	0.033	0.008	7.659	-1.456	-1.456	0.000	0.000	0.000	0.000
411	A	412	ARG	1	0.807	0.882	11.617	-68.815	-68.815	0.000	0.000	0.000	0.000
412	A	413	GLN	0	-0.027	-0.032	14.949	-1.851	-1.851	0.000	0.000	0.000	0.000
413	A	414	ALA	0	0.029	0.016	13.076	-2.491	-2.491	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.852	-0.911	14.497	63.032	63.032	0.000	0.000	0.000	0.000
415	A	416	GLN	0	0.004	-0.005	16.056	-2.957	-2.957	0.000	0.000	0.000	0.000
416	A	417	CYS	0	-0.032	0.000	18.245	-2.930	-2.930	0.000	0.000	0.000	0.000
417	A	418	TRP	0	-0.032	-0.011	17.646	-1.327	-1.327	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.948	0.970	19.587	-59.559	-59.559	0.000	0.000	0.000	0.000
419	A	420	GLN	0	-0.092	-0.046	21.773	-1.797	-1.797	0.000	0.000	0.000	0.000
420	A	421	GLY	0	-0.001	0.020	23.116	-2.093	-2.093	0.000	0.000	0.000	0.000
421	A	422	ALA	0	-0.062	-0.023	22.939	-1.751	-1.751	0.000	0.000	0.000	0.000
422	A	423	ASP	-1	-0.846	-0.936	22.590	51.404	51.404	0.000	0.000	0.000	0.000
423	A	424	PRO	0	0.035	-0.006	18.233	-0.566	-0.566	0.000	0.000	0.000	0.000
424	A	425	VAL	0	-0.006	-0.009	20.376	0.151	0.151	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.907	-0.940	22.253	42.108	42.108	0.000	0.000	0.000	0.000
426	A	427	PHE	0	0.042	0.016	19.055	-1.133	-1.133	0.000	0.000	0.000	0.000
427	A	428	ALA	0	-0.014	-0.002	20.004	0.041	0.041	0.000	0.000	0.000	0.000
428	A	429	LYS	1	0.875	0.933	21.425	-42.277	-42.277	0.000	0.000	0.000	0.000
429	A	430	ASP	-1	-0.932	-0.945	24.446	41.930	41.930	0.000	0.000	0.000	0.000
430	A	431	HIS	1	0.761	0.877	19.978	-50.779	-50.779	0.000	0.000	0.000	0.000
431	A	432	ARG	1	0.974	0.980	18.327	-53.951	-53.951	0.000	0.000	0.000	0.000
432	A	433	GLU	-1	-0.893	-0.948	15.993	57.076	57.076	0.000	0.000	0.000	0.000
433	A	434	PHE	0	0.012	0.004	14.563	3.613	3.613	0.000	0.000	0.000	0.000
434	A	435	ALA	0	0.015	0.006	16.231	2.372	2.372	0.000	0.000	0.000	0.000
435	A	436	ARG	1	0.823	0.908	17.151	-55.773	-55.773	0.000	0.000	0.000	0.000
436	A	437	ALA	0	0.021	0.035	12.279	2.559	2.559	0.000	0.000	0.000	0.000
437	A	438	PHE	0	-0.037	-0.025	13.718	3.301	3.301	0.000	0.000	0.000	0.000
438	A	439	GLU	-1	-0.885	-0.963	16.316	54.526	54.526	0.000	0.000	0.000	0.000
439	A	440	SER	0	-0.049	-0.016	11.841	-0.412	-0.412	0.000	0.000	0.000	0.000
440	A	441	PHE	0	-0.035	-0.010	8.153	5.122	5.122	0.000	0.000	0.000	0.000
441	A	442	PRO	0	0.067	0.028	12.582	-0.968	-0.968	0.000	0.000	0.000	0.000
442	A	443	GLN	0	0.054	0.033	12.663	-1.088	-1.088	0.000	0.000	0.000	0.000
443	A	444	ASP	-1	-0.802	-0.902	10.148	100.917	100.917	0.000	0.000	0.000	0.000
444	A	445	ALA	0	0.019	0.013	13.792	-2.087	-2.087	0.000	0.000	0.000	0.000
445	A	446	ASP	-1	-0.873	-0.932	16.791	54.958	54.958	0.000	0.000	0.000	0.000
446	A	447	LYS	1	0.850	0.926	12.885	-82.204	-82.204	0.000	0.000	0.000	0.000
447	A	448	LEU	0	-0.027	-0.008	13.439	-1.420	-1.420	0.000	0.000	0.000	0.000
448	A	449	TYR	0	-0.044	-0.030	15.831	-3.513	-3.513	0.000	0.000	0.000	0.000
449	A	450	PRO	0	0.040	0.019	20.681	-1.209	-1.209	0.000	0.000	0.000	0.000
450	A	451	ASN	0	-0.060	-0.028	23.041	-1.661	-1.661	0.000	0.000	0.000	0.000
451	A	452	TRP	0	0.019	-0.007	19.452	-1.975	-1.975	0.000	0.000	0.000	0.000
452	A	453	ARG	1	0.925	0.988	20.267	-53.705	-53.705	0.000	0.000	0.000	0.000
453	A	454	ALA	0	0.043	0.022	24.552	-1.092	-1.092	0.000	0.000	0.000	0.000
454	A	455	LYS	1	0.906	0.947	25.363	-46.637	-46.637	0.000	0.000	0.000	0.000
455	A	456	LEU	0	-0.055	-0.028	20.732	-0.626	-0.626	0.000	0.000	0.000	0.000
456	A	457	GLY	0	-0.032	0.004	25.269	-0.302	-0.302	0.000	0.000	0.000	0.000
457	A	458	VAL	0	-0.041	-0.002	22.380	-0.407	-0.407	0.000	0.000	0.000	0.000
458	A	459	GLU	-1	-0.905	-0.960	25.643	38.582	38.582	0.000	0.000	0.000	0.000
459	A	460	ASP	-1	-0.951	-0.977	22.971	50.385	50.385	0.000	0.000	0.000	0.000
460	A	461	THR	0	-0.067	-0.040	23.790	-1.275	-1.275	0.000	0.000	0.000	0.000
461	B	1	MET	0	0.007	-0.009	10.746	0.434	0.434	0.000	0.000	0.000	0.000
462	B	2	ASP	-1	-0.798	-0.849	12.713	65.424	65.424	0.000	0.000	0.000	0.000
463	B	3	GLN	0	-0.006	-0.020	9.221	4.277	4.277	0.000	0.000	0.000	0.000
464	B	4	SER	0	0.012	-0.040	14.266	-0.250	-0.250	0.000	0.000	0.000	0.000
465	B	5	ASN	0	-0.038	-0.020	17.823	-1.568	-1.568	0.000	0.000	0.000	0.000
466	B	6	ARG	1	0.795	0.890	10.955	-83.927	-83.927	0.000	0.000	0.000	0.000
467	B	7	TYR	0	-0.009	-0.010	10.977	1.150	1.150	0.000	0.000	0.000	0.000
468	B	8	ALA	0	0.007	0.012	16.283	0.141	0.141	0.000	0.000	0.000	0.000
469	B	9	ASN	0	0.002	-0.008	19.724	-2.486	-2.486	0.000	0.000	0.000	0.000
470	B	10	LEU	0	0.016	0.003	23.078	-0.681	-0.681	0.000	0.000	0.000	0.000
471	B	11	ASN	0	-0.041	-0.006	25.750	-2.203	-2.203	0.000	0.000	0.000	0.000
472	B	12	LEU	0	-0.054	-0.014	23.745	-1.458	-1.458	0.000	0.000	0.000	0.000
473	B	13	LYS	1	0.976	0.993	27.819	-36.983	-36.983	0.000	0.000	0.000	0.000
474	B	14	GLU	-1	-0.706	-0.846	27.220	43.790	43.790	0.000	0.000	0.000	0.000
475	B	15	SER	0	-0.012	-0.013	29.212	0.287	0.287	0.000	0.000	0.000	0.000
476	B	16	GLU	-1	-0.908	-0.959	31.386	36.901	36.901	0.000	0.000	0.000	0.000
477	B	17	LEU	0	-0.015	0.000	25.002	0.129	0.129	0.000	0.000	0.000	0.000
478	B	18	ILE	0	-0.026	-0.007	27.935	0.444	0.444	0.000	0.000	0.000	0.000
479	B	19	ALA	0	-0.054	-0.028	29.561	-0.350	-0.350	0.000	0.000	0.000	0.000
480	B	20	GLY	0	-0.012	-0.002	29.706	-0.565	-0.565	0.000	0.000	0.000	0.000
481	B	21	GLY	0	-0.014	-0.006	28.319	-0.021	-0.021	0.000	0.000	0.000	0.000
482	B	22	ARG	1	0.874	0.932	24.855	-44.787	-44.787	0.000	0.000	0.000	0.000
483	B	23	HIS	0	0.044	0.015	21.359	0.666	0.666	0.000	0.000	0.000	0.000
484	B	24	VAL	0	-0.009	0.008	19.021	-2.033	-2.033	0.000	0.000	0.000	0.000
485	B	25	LEU	0	-0.039	0.003	20.671	1.839	1.839	0.000	0.000	0.000	0.000
486	B	26	CYS	0	-0.044	-0.008	16.561	-0.877	-0.877	0.000	0.000	0.000	0.000
487	B	27	ALA	0	0.039	0.034	19.796	0.324	0.324	0.000	0.000	0.000	0.000
488	B	28	TYR	0	-0.012	-0.047	14.144	0.211	0.211	0.000	0.000	0.000	0.000
489	B	29	ILE	0	0.006	0.017	19.394	-1.389	-1.389	0.000	0.000	0.000	0.000
490	B	30	MET	0	-0.049	-0.031	16.244	2.635	2.635	0.000	0.000	0.000	0.000
491	B	31	LYS	1	0.976	0.988	18.097	-57.003	-57.003	0.000	0.000	0.000	0.000
492	B	32	PRO	0	0.050	0.016	16.984	3.277	3.277	0.000	0.000	0.000	0.000
493	B	33	LYS	1	0.842	0.946	12.356	-88.384	-88.384	0.000	0.000	0.000	0.000
494	B	34	ALA	0	-0.021	-0.026	17.176	-0.900	-0.900	0.000	0.000	0.000	0.000
495	B	35	GLY	0	-0.003	-0.011	19.081	1.674	1.674	0.000	0.000	0.000	0.000
496	B	36	PHE	0	-0.001	0.013	12.979	2.235	2.235	0.000	0.000	0.000	0.000
497	B	37	GLY	0	0.023	0.021	16.143	-2.831	-2.831	0.000	0.000	0.000	0.000
498	B	38	ASN	0	0.031	0.016	17.497	0.319	0.319	0.000	0.000	0.000	0.000
499	B	39	PHE	0	0.055	0.023	18.814	3.604	3.604	0.000	0.000	0.000	0.000
500	B	40	ILE	0	0.034	0.014	19.252	2.392	2.392	0.000	0.000	0.000	0.000
501	B	41	GLN	0	-0.024	-0.025	16.267	2.741	2.741	0.000	0.000	0.000	0.000
502	B	42	THR	0	-0.029	-0.019	14.623	5.416	5.416	0.000	0.000	0.000	0.000
503	B	43	ALA	0	0.028	0.002	14.525	4.634	4.634	0.000	0.000	0.000	0.000
504	B	44	ALA	0	-0.028	-0.003	15.411	2.310	2.310	0.000	0.000	0.000	0.000
505	B	45	HIS	1	0.788	0.873	6.837	-116.282	-116.282	0.000	0.000	0.000	0.000
506	B	46	PHE	0	0.042	0.004	10.520	9.101	9.101	0.000	0.000	0.000	0.000
507	B	47	ALA	0	0.018	0.008	11.312	3.612	3.612	0.000	0.000	0.000	0.000
508	B	48	ALA	0	-0.002	0.008	9.476	1.083	1.083	0.000	0.000	0.000	0.000
510	B	50	SER	0	-0.014	0.014	7.582	5.676	5.676	0.000	0.000	0.000	0.000
511	B	51	SER	0	-0.036	-0.035	10.163	-8.025	-8.025	0.000	0.000	0.000	0.000
512	B	52	THR	0	-0.035	-0.041	9.975	5.127	5.127	0.000	0.000	0.000	0.000
513	B	53	GLY	0	-0.018	-0.002	7.512	0.594	0.594	0.000	0.000	0.000	0.000
517	B	57	GLU	-1	-0.949	-0.972	6.816	80.141	80.141	0.000	0.000	0.000	0.000
518	B	58	VAL	0	-0.012	-0.019	5.672	5.103	5.103	0.000	0.000	0.000	0.000
519	B	59	SER	0	-0.030	-0.027	8.780	-7.268	-7.268	0.000	0.000	0.000	0.000
520	B	60	THR	0	-0.018	-0.041	9.525	-4.581	-4.581	0.000	0.000	0.000	0.000
521	B	61	THR	0	-0.053	-0.014	10.549	-0.633	-0.633	0.000	0.000	0.000	0.000
522	B	62	ASP	-1	-0.812	-0.877	12.659	61.190	61.190	0.000	0.000	0.000	0.000
523	B	63	ASP	-1	-0.894	-0.973	16.272	54.702	54.702	0.000	0.000	0.000	0.000
524	B	64	PHE	0	-0.074	-0.037	17.864	-1.298	-1.298	0.000	0.000	0.000	0.000
525	B	65	THR	0	-0.023	-0.040	12.120	1.807	1.807	0.000	0.000	0.000	0.000
526	B	66	ARG	1	0.940	0.976	15.453	-62.878	-62.878	0.000	0.000	0.000	0.000
527	B	67	GLY	0	-0.025	0.010	16.657	-0.659	-0.659	0.000	0.000	0.000	0.000
528	B	68	VAL	0	-0.043	-0.026	15.099	-1.694	-1.694	0.000	0.000	0.000	0.000
529	B	69	ASP	-1	-0.720	-0.816	14.059	78.778	78.778	0.000	0.000	0.000	0.000
530	B	70	ALA	0	-0.021	-0.012	14.783	-4.158	-4.158	0.000	0.000	0.000	0.000
531	B	71	LEU	0	-0.041	-0.023	16.299	1.047	1.047	0.000	0.000	0.000	0.000
532	B	72	VAL	0	0.009	0.001	17.800	-1.679	-1.679	0.000	0.000	0.000	0.000
533	B	73	TYR	0	-0.046	-0.055	20.259	-0.557	-0.557	0.000	0.000	0.000	0.000
534	B	74	GLU	-1	-0.860	-0.936	23.403	41.574	41.574	0.000	0.000	0.000	0.000
535	B	75	VAL	0	-0.037	-0.027	22.051	2.628	2.628	0.000	0.000	0.000	0.000
536	B	76	ASP	-1	-0.845	-0.917	24.731	40.071	40.071	0.000	0.000	0.000	0.000
537	B	77	GLU	-1	-0.929	-0.964	24.565	49.582	49.582	0.000	0.000	0.000	0.000
538	B	78	ALA	0	-0.031	-0.009	25.953	0.449	0.449	0.000	0.000	0.000	0.000
539	B	79	ASN	0	-0.060	-0.040	27.780	-0.841	-0.841	0.000	0.000	0.000	0.000
540	B	80	SER	0	-0.073	-0.033	22.653	1.057	1.057	0.000	0.000	0.000	0.000
541	B	81	LEU	0	-0.010	0.017	22.255	2.403	2.403	0.000	0.000	0.000	0.000
542	B	82	MET	0	-0.005	0.011	15.531	-0.280	-0.280	0.000	0.000	0.000	0.000
543	B	83	LYS	1	0.847	0.929	20.646	-43.966	-43.966	0.000	0.000	0.000	0.000
544	B	84	ILE	0	-0.017	-0.011	15.541	0.522	0.522	0.000	0.000	0.000	0.000
545	B	85	ALA	0	-0.009	0.003	19.372	-1.385	-1.385	0.000	0.000	0.000	0.000
546	B	86	TYR	0	0.031	-0.025	13.453	3.754	3.754	0.000	0.000	0.000	0.000
547	B	87	PRO	0	0.028	0.027	17.426	-2.723	-2.723	0.000	0.000	0.000	0.000
548	B	88	ILE	0	0.021	-0.010	18.399	2.027	2.027	0.000	0.000	0.000	0.000
549	B	89	GLU	-1	-0.950	-0.981	19.274	52.464	52.464	0.000	0.000	0.000	0.000
550	B	90	LEU	0	-0.031	-0.008	13.184	1.667	1.667	0.000	0.000	0.000	0.000
551	B	91	PHE	0	-0.019	0.002	14.435	2.951	2.951	0.000	0.000	0.000	0.000
552	B	92	ASP	-1	-0.713	-0.868	14.069	64.106	64.106	0.000	0.000	0.000	0.000
553	B	93	ARG	1	0.820	0.908	16.105	-56.138	-56.138	0.000	0.000	0.000	0.000
554	B	94	ASN	0	-0.042	-0.021	19.293	3.404	3.404	0.000	0.000	0.000	0.000
555	B	95	VAL	0	-0.037	-0.045	20.031	-1.659	-1.659	0.000	0.000	0.000	0.000
556	B	96	ILE	0	-0.078	-0.035	22.534	-2.006	-2.006	0.000	0.000	0.000	0.000
557	B	97	ASP	-1	-0.776	-0.885	24.748	43.012	43.012	0.000	0.000	0.000	0.000
558	B	98	GLY	0	-0.015	0.001	23.990	-1.155	-1.155	0.000	0.000	0.000	0.000
559	B	99	ARG	1	0.827	0.920	24.102	-40.132	-40.132	0.000	0.000	0.000	0.000
560	B	100	ALA	0	-0.021	-0.008	20.577	1.915	1.915	0.000	0.000	0.000	0.000
561	B	101	MET	0	-0.024	0.017	15.798	0.093	0.093	0.000	0.000	0.000	0.000
562	B	102	ILE	0	-0.005	-0.024	17.329	2.109	2.109	0.000	0.000	0.000	0.000
563	B	103	ALA	0	0.021	0.008	13.276	2.743	2.743	0.000	0.000	0.000	0.000
564	B	104	SER	0	0.016	0.030	12.382	3.760	3.760	0.000	0.000	0.000	0.000
565	B	105	PHE	0	0.008	-0.005	12.786	3.551	3.551	0.000	0.000	0.000	0.000
566	B	106	LEU	0	0.005	0.005	12.554	2.143	2.143	0.000	0.000	0.000	0.000
567	B	107	THR	0	-0.013	0.002	7.449	2.968	2.968	0.000	0.000	0.000	0.000
568	B	108	LEU	0	-0.018	-0.002	8.442	7.779	7.779	0.000	0.000	0.000	0.000
569	B	109	THR	0	-0.019	-0.017	10.564	1.694	1.694	0.000	0.000	0.000	0.000
570	B	110	ILE	0	-0.040	0.004	11.250	-2.538	-2.538	0.000	0.000	0.000	0.000
571	B	111	GLY	0	0.087	0.044	7.449	-0.062	-0.062	0.000	0.000	0.000	0.000
574	B	114	GLN	0	-0.015	-0.016	7.842	-8.881	-8.881	0.000	0.000	0.000	0.000
575	B	115	GLY	0	0.010	0.005	5.519	-5.337	-5.337	0.000	0.000	0.000	0.000
576	B	116	MET	0	-0.027	0.005	6.567	3.988	3.988	0.000	0.000	0.000	0.000
577	B	117	GLY	0	0.043	0.026	8.378	-8.633	-8.633	0.000	0.000	0.000	0.000
578	B	118	ASP	-1	-0.836	-0.906	9.915	94.580	94.580	0.000	0.000	0.000	0.000
579	B	119	VAL	0	-0.025	-0.010	12.113	-7.241	-7.241	0.000	0.000	0.000	0.000
580	B	120	GLU	-1	-0.964	-0.977	12.953	68.951	68.951	0.000	0.000	0.000	0.000
581	B	121	TYR	0	-0.012	-0.027	14.371	-0.353	-0.353	0.000	0.000	0.000	0.000
582	B	122	ALA	0	0.033	0.007	13.767	-1.801	-1.801	0.000	0.000	0.000	0.000
583	B	123	LYS	1	0.828	0.956	14.849	-52.167	-52.167	0.000	0.000	0.000	0.000
584	B	124	MET	0	-0.002	0.001	15.600	-3.190	-3.190	0.000	0.000	0.000	0.000
585	B	125	TYR	0	-0.026	-0.037	18.215	-0.989	-0.989	0.000	0.000	0.000	0.000
586	B	126	ASP	-1	-0.753	-0.892	21.423	42.999	42.999	0.000	0.000	0.000	0.000
587	B	127	PHE	0	-0.013	-0.017	20.098	2.552	2.552	0.000	0.000	0.000	0.000
588	B	128	TYR	0	0.012	0.032	22.128	-2.699	-2.699	0.000	0.000	0.000	0.000
589	B	129	VAL	0	0.013	0.000	22.272	2.111	2.111	0.000	0.000	0.000	0.000
590	B	130	PRO	0	0.043	0.042	23.908	-2.033	-2.033	0.000	0.000	0.000	0.000
591	B	131	PRO	0	0.081	0.019	26.780	0.716	0.716	0.000	0.000	0.000	0.000
592	B	132	ALA	0	-0.071	-0.042	26.753	-0.184	-0.184	0.000	0.000	0.000	0.000
593	B	133	TYR	0	0.022	0.010	18.224	0.420	0.420	0.000	0.000	0.000	0.000
594	B	134	LEU	0	0.060	0.032	24.517	0.415	0.415	0.000	0.000	0.000	0.000
595	B	135	LYS	1	0.943	0.968	26.522	-39.927	-39.927	0.000	0.000	0.000	0.000
596	B	136	LEU	0	-0.110	-0.049	23.645	-0.851	-0.851	0.000	0.000	0.000	0.000
597	B	137	PHE	0	0.029	0.012	20.176	1.071	1.071	0.000	0.000	0.000	0.000
598	B	138	ASP	-1	-0.818	-0.879	25.384	41.685	41.685	0.000	0.000	0.000	0.000
599	B	139	GLY	0	0.025	0.024	27.143	-1.557	-1.557	0.000	0.000	0.000	0.000
600	B	140	PRO	0	-0.024	-0.010	29.114	-0.139	-0.139	0.000	0.000	0.000	0.000
601	B	141	SER	0	-0.039	-0.027	31.593	-0.271	-0.271	0.000	0.000	0.000	0.000
602	B	142	THR	0	-0.035	-0.003	34.128	-1.303	-1.303	0.000	0.000	0.000	0.000
603	B	143	THR	0	-0.003	-0.010	34.975	0.588	0.588	0.000	0.000	0.000	0.000
604	B	144	ILE	0	0.066	0.024	37.165	-0.439	-0.439	0.000	0.000	0.000	0.000
605	B	145	LYS	1	0.947	0.976	39.548	-29.079	-29.079	0.000	0.000	0.000	0.000
606	B	146	ASP	-1	-0.804	-0.898	39.626	28.931	28.931	0.000	0.000	0.000	0.000
607	B	147	LEU	0	0.026	0.021	38.245	-0.468	-0.468	0.000	0.000	0.000	0.000
608	B	148	TRP	0	-0.041	-0.016	42.510	-0.513	-0.513	0.000	0.000	0.000	0.000
609	B	149	ARG	1	0.876	0.931	43.337	-27.667	-27.667	0.000	0.000	0.000	0.000
610	B	150	VAL	0	-0.013	0.010	43.974	-0.592	-0.592	0.000	0.000	0.000	0.000
611	B	151	LEU	0	-0.067	-0.042	44.599	-0.419	-0.419	0.000	0.000	0.000	0.000
612	B	152	GLY	0	0.017	0.032	48.182	-0.468	-0.468	0.000	0.000	0.000	0.000
613	B	153	ARG	1	0.788	0.901	46.668	-25.814	-25.814	0.000	0.000	0.000	0.000
614	B	154	PRO	0	0.003	-0.006	49.472	0.134	0.134	0.000	0.000	0.000	0.000
615	B	155	VAL	0	0.037	0.006	45.825	0.412	0.412	0.000	0.000	0.000	0.000
616	B	156	ILE	0	-0.039	-0.029	45.182	0.725	0.725	0.000	0.000	0.000	0.000
617	B	157	ASN	0	-0.019	-0.014	45.328	0.024	0.024	0.000	0.000	0.000	0.000
618	B	158	GLY	0	0.071	0.037	45.836	-0.502	-0.502	0.000	0.000	0.000	0.000
619	B	159	GLY	0	-0.009	0.003	45.887	-0.380	-0.380	0.000	0.000	0.000	0.000
620	B	160	PHE	0	0.047	0.015	41.680	0.516	0.516	0.000	0.000	0.000	0.000
621	B	161	ILE	0	-0.027	-0.003	41.134	-0.594	-0.594	0.000	0.000	0.000	0.000
622	B	162	VAL	0	-0.029	-0.006	42.150	0.538	0.538	0.000	0.000	0.000	0.000
623	B	163	GLY	0	0.077	0.024	40.533	-0.212	-0.212	0.000	0.000	0.000	0.000
624	B	164	THR	0	-0.061	-0.050	39.988	-0.073	-0.073	0.000	0.000	0.000	0.000
625	B	165	ILE	0	0.017	0.002	34.589	0.286	0.286	0.000	0.000	0.000	0.000
626	B	166	ILE	0	-0.013	-0.003	37.693	-0.648	-0.648	0.000	0.000	0.000	0.000
627	B	167	LYS	1	0.868	0.927	34.145	-32.418	-32.418	0.000	0.000	0.000	0.000
628	B	168	PRO	0	0.023	0.016	37.886	-0.783	-0.783	0.000	0.000	0.000	0.000
629	B	169	LYS	1	0.820	0.904	30.062	-36.660	-36.660	0.000	0.000	0.000	0.000
630	B	170	LEU	0	-0.028	-0.021	30.601	0.316	0.316	0.000	0.000	0.000	0.000
631	B	171	GLY	0	0.055	0.019	35.107	-0.279	-0.279	0.000	0.000	0.000	0.000
632	B	172	LEU	0	-0.039	0.000	38.276	-0.739	-0.739	0.000	0.000	0.000	0.000
633	B	173	ARG	1	0.905	0.946	39.967	-26.008	-26.008	0.000	0.000	0.000	0.000
634	B	174	PRO	0	0.038	0.011	41.317	-0.237	-0.237	0.000	0.000	0.000	0.000
635	B	175	GLN	0	0.016	0.011	43.053	0.072	0.072	0.000	0.000	0.000	0.000
636	B	176	PRO	0	-0.036	-0.030	44.605	-0.206	-0.206	0.000	0.000	0.000	0.000
637	B	177	PHE	0	0.058	0.038	37.543	-0.206	-0.206	0.000	0.000	0.000	0.000
638	B	178	ALA	0	0.036	0.015	43.079	-0.022	-0.022	0.000	0.000	0.000	0.000
639	B	179	ASN	0	-0.038	-0.032	45.231	-0.345	-0.345	0.000	0.000	0.000	0.000
640	B	180	ALA	0	0.059	0.046	43.942	-0.333	-0.333	0.000	0.000	0.000	0.000
641	B	181	CYS	0	-0.034	-0.017	42.742	0.187	0.187	0.000	0.000	0.000	0.000
642	B	182	TYR	0	-0.028	-0.014	45.069	-0.351	-0.351	0.000	0.000	0.000	0.000
643	B	183	ASP	-1	-0.902	-0.955	48.493	23.415	23.415	0.000	0.000	0.000	0.000
644	B	184	PHE	0	-0.011	-0.003	44.017	-0.319	-0.319	0.000	0.000	0.000	0.000
645	B	185	TRP	0	0.040	0.016	42.935	-0.350	-0.350	0.000	0.000	0.000	0.000
646	B	186	LEU	0	-0.030	-0.012	48.161	-0.404	-0.404	0.000	0.000	0.000	0.000
647	B	187	GLY	0	-0.109	-0.053	50.095	-0.467	-0.467	0.000	0.000	0.000	0.000
648	B	188	GLY	0	-0.024	-0.011	46.567	-0.025	-0.025	0.000	0.000	0.000	0.000
649	B	189	ASP	-1	-0.784	-0.890	44.481	25.288	25.288	0.000	0.000	0.000	0.000
650	B	190	PHE	0	-0.014	-0.011	36.023	0.034	0.034	0.000	0.000	0.000	0.000
651	B	191	ILE	0	-0.008	0.014	39.401	-0.077	-0.077	0.000	0.000	0.000	0.000
652	B	192	KCX	-1	-0.540	-0.835	31.616	36.066	36.066	0.000	0.000	0.000	0.000
653	B	193	ASN	0	0.053	0.006	33.106	-0.336	-0.336	0.000	0.000	0.000	0.000
654	B	194	ASP	0	0.194	0.035	33.024	0.622	0.622	0.000	0.000	0.000	0.000
655	B	195	GLU	0	0.156	-0.036	27.491	-0.235	-0.235	0.000	0.000	0.000	0.000
656	B	502	merge:B:AS	-1	-2.191	-1.449	26.894	36.459	36.459	0.000	0.000	0.000	0.000
657	B	196	PRO	0	-0.026	0.030	27.739	0.538	0.538	0.000	0.000	0.000	0.000
658	B	197	GLN	0	-0.072	-0.017	28.875	-0.440	-0.440	0.000	0.000	0.000	0.000
659	B	198	GLY	0	0.044	0.019	31.349	0.526	0.526	0.000	0.000	0.000	0.000
660	B	199	ASN	0	-0.072	-0.040	31.787	-2.265	-2.265	0.000	0.000	0.000	0.000
661	B	200	GLN	0	0.023	0.023	30.408	-0.516	-0.516	0.000	0.000	0.000	0.000
662	B	201	VAL	0	-0.008	-0.015	33.938	-0.814	-0.814	0.000	0.000	0.000	0.000
663	B	202	PHE	0	-0.012	-0.005	34.652	-0.900	-0.900	0.000	0.000	0.000	0.000
664	B	203	ALA	0	-0.029	-0.034	37.296	-0.914	-0.914	0.000	0.000	0.000	0.000
665	B	204	PRO	0	0.025	0.038	37.112	0.678	0.678	0.000	0.000	0.000	0.000
666	B	205	PHE	0	0.087	0.035	34.229	-0.701	-0.701	0.000	0.000	0.000	0.000
667	B	206	LYS	1	0.895	0.952	36.926	-30.266	-30.266	0.000	0.000	0.000	0.000
668	B	207	ASP	-1	-0.909	-0.957	39.933	26.783	26.783	0.000	0.000	0.000	0.000
669	B	208	THR	0	-0.006	-0.013	38.597	-0.774	-0.774	0.000	0.000	0.000	0.000
670	B	209	VAL	0	0.016	0.017	37.890	-0.479	-0.479	0.000	0.000	0.000	0.000
671	B	210	ARG	1	0.946	0.972	40.761	-27.278	-27.278	0.000	0.000	0.000	0.000
672	B	211	ALA	0	0.002	0.014	44.159	-0.555	-0.555	0.000	0.000	0.000	0.000
673	B	212	VAL	0	0.013	-0.003	40.828	-0.536	-0.536	0.000	0.000	0.000	0.000
674	B	213	ALA	0	0.005	0.002	44.050	-0.364	-0.364	0.000	0.000	0.000	0.000
675	B	214	ASP	-1	-0.927	-0.961	45.576	22.953	22.953	0.000	0.000	0.000	0.000
676	B	215	ALA	0	-0.018	-0.009	46.461	-0.478	-0.478	0.000	0.000	0.000	0.000
677	B	216	MET	0	-0.022	0.003	43.260	-0.355	-0.355	0.000	0.000	0.000	0.000
678	B	217	ARG	1	0.963	0.979	47.747	-24.672	-24.672	0.000	0.000	0.000	0.000
679	B	218	ARG	1	0.925	0.975	50.058	-23.677	-23.677	0.000	0.000	0.000	0.000
680	B	219	ALA	0	0.010	-0.008	49.700	-0.426	-0.426	0.000	0.000	0.000	0.000
681	B	220	GLN	0	0.002	-0.001	48.467	0.163	0.163	0.000	0.000	0.000	0.000
682	B	221	ASP	-1	-0.925	-0.942	52.399	21.514	21.514	0.000	0.000	0.000	0.000
683	B	222	LYS	1	0.834	0.925	54.962	-20.991	-20.991	0.000	0.000	0.000	0.000
684	B	223	THR	0	-0.091	-0.071	52.752	-0.222	-0.222	0.000	0.000	0.000	0.000
685	B	224	GLY	0	0.011	0.022	55.528	-0.202	-0.202	0.000	0.000	0.000	0.000
686	B	225	GLU	-1	-0.964	-0.968	51.542	22.740	22.740	0.000	0.000	0.000	0.000
687	B	226	ALA	0	-0.001	-0.006	48.147	0.136	0.136	0.000	0.000	0.000	0.000
688	B	227	LYS	1	0.830	0.920	46.240	-24.136	-24.136	0.000	0.000	0.000	0.000
689	B	228	LEU	0	0.022	0.001	41.223	0.200	0.200	0.000	0.000	0.000	0.000
690	B	229	PHE	0	-0.014	-0.023	36.931	-0.255	-0.255	0.000	0.000	0.000	0.000
691	B	230	SER	0	-0.021	-0.009	33.845	0.378	0.378	0.000	0.000	0.000	0.000
692	B	231	PHE	0	0.024	0.000	34.705	-0.018	-0.018	0.000	0.000	0.000	0.000
693	B	232	ASN	0	0.043	0.025	28.375	1.527	1.527	0.000	0.000	0.000	0.000
694	B	233	ILE	0	-0.059	-0.029	28.955	-0.634	-0.634	0.000	0.000	0.000	0.000
695	B	234	THR	0	0.012	-0.006	23.774	1.148	1.148	0.000	0.000	0.000	0.000
696	B	235	ALA	0	0.003	-0.013	24.726	-0.936	-0.936	0.000	0.000	0.000	0.000
697	B	236	ASP	-1	-0.779	-0.876	20.429	53.178	53.178	0.000	0.000	0.000	0.000
698	B	237	ASP	-1	-0.786	-0.892	21.620	44.650	44.650	0.000	0.000	0.000	0.000
699	B	238	HIS	0	0.060	0.003	23.794	-2.370	-2.370	0.000	0.000	0.000	0.000
700	B	239	TYR	0	0.076	0.032	25.397	-0.652	-0.652	0.000	0.000	0.000	0.000
701	B	240	GLU	-1	-0.734	-0.834	27.312	35.351	35.351	0.000	0.000	0.000	0.000
702	B	241	MET	0	-0.044	-0.015	25.287	-0.498	-0.498	0.000	0.000	0.000	0.000
703	B	242	LEU	0	-0.030	-0.013	28.825	-1.104	-1.104	0.000	0.000	0.000	0.000
704	B	243	ALA	0	0.032	0.024	31.480	-1.172	-1.172	0.000	0.000	0.000	0.000
705	B	244	ARG	1	0.745	0.842	29.799	-38.608	-38.608	0.000	0.000	0.000	0.000
706	B	245	GLY	0	0.047	0.019	32.924	-0.948	-0.948	0.000	0.000	0.000	0.000
707	B	246	GLU	-1	-0.922	-0.972	34.495	32.212	32.212	0.000	0.000	0.000	0.000
708	B	247	PHE	0	-0.013	-0.008	36.886	-1.104	-1.104	0.000	0.000	0.000	0.000
709	B	248	ILE	0	-0.016	-0.001	35.155	-0.940	-0.940	0.000	0.000	0.000	0.000
710	B	249	LEU	0	-0.015	-0.007	37.492	-0.806	-0.806	0.000	0.000	0.000	0.000
711	B	250	GLU	-1	-0.956	-0.965	40.632	27.035	27.035	0.000	0.000	0.000	0.000
712	B	251	THR	0	-0.092	-0.058	42.028	-0.899	-0.899	0.000	0.000	0.000	0.000
713	B	252	PHE	0	-0.046	-0.037	41.340	-0.623	-0.623	0.000	0.000	0.000	0.000
714	B	253	ALA	0	0.019	0.024	44.617	-0.600	-0.600	0.000	0.000	0.000	0.000
715	B	254	ASP	-1	-0.949	-0.967	46.320	24.314	24.314	0.000	0.000	0.000	0.000
716	B	255	ASN	0	0.011	0.003	46.038	-0.186	-0.186	0.000	0.000	0.000	0.000
717	B	256	ALA	0	0.013	0.002	42.241	0.572	0.572	0.000	0.000	0.000	0.000
718	B	257	ASP	-1	-0.853	-0.931	41.586	27.070	27.070	0.000	0.000	0.000	0.000
719	B	258	HIS	1	0.789	0.895	42.776	-25.782	-25.782	0.000	0.000	0.000	0.000
720	B	259	ILE	0	-0.028	-0.009	37.346	0.178	0.178	0.000	0.000	0.000	0.000
721	B	260	ALA	0	-0.021	-0.002	35.190	0.232	0.232	0.000	0.000	0.000	0.000
722	B	261	PHE	0	0.000	-0.011	31.593	-0.257	-0.257	0.000	0.000	0.000	0.000
723	B	262	LEU	0	-0.007	-0.003	28.531	0.588	0.588	0.000	0.000	0.000	0.000
724	B	263	VAL	0	0.017	0.001	24.089	0.188	0.188	0.000	0.000	0.000	0.000
725	B	264	ASP	-1	-0.823	-0.928	23.553	42.575	42.575	0.000	0.000	0.000	0.000
726	B	265	GLY	0	-0.014	-0.020	22.046	1.780	1.780	0.000	0.000	0.000	0.000
727	B	266	TYR	0	-0.041	-0.004	15.637	1.963	1.963	0.000	0.000	0.000	0.000
728	B	267	VAL	0	-0.032	-0.018	17.545	2.816	2.816	0.000	0.000	0.000	0.000
729	B	268	ALA	0	0.009	0.001	17.527	2.234	2.234	0.000	0.000	0.000	0.000
730	B	269	GLY	0	0.030	0.014	17.130	1.899	1.899	0.000	0.000	0.000	0.000
731	B	270	PRO	0	0.029	0.007	16.320	-3.126	-3.126	0.000	0.000	0.000	0.000
732	B	271	ALA	0	0.010	0.016	17.883	-2.426	-2.426	0.000	0.000	0.000	0.000
733	B	272	ALA	0	0.028	0.011	19.680	-2.438	-2.438	0.000	0.000	0.000	0.000
734	B	273	VAL	0	-0.015	0.002	22.103	-2.394	-2.394	0.000	0.000	0.000	0.000
735	B	274	THR	0	0.043	0.014	21.714	-2.467	-2.467	0.000	0.000	0.000	0.000
736	B	275	THR	0	-0.009	0.014	23.489	-1.675	-1.675	0.000	0.000	0.000	0.000
737	B	276	ALA	0	0.013	0.012	25.633	-1.550	-1.550	0.000	0.000	0.000	0.000
738	B	277	ARG	1	0.812	0.917	26.829	-40.019	-40.019	0.000	0.000	0.000	0.000
739	B	278	ARG	1	0.728	0.808	25.076	-44.971	-44.971	0.000	0.000	0.000	0.000
740	B	279	ALA	0	-0.026	0.009	28.943	-0.995	-0.995	0.000	0.000	0.000	0.000
741	B	280	PHE	0	-0.021	-0.019	31.001	-1.320	-1.320	0.000	0.000	0.000	0.000
742	B	281	PRO	0	0.014	0.026	32.606	-0.264	-0.264	0.000	0.000	0.000	0.000
743	B	282	LYS	1	0.936	0.969	33.728	-30.363	-30.363	0.000	0.000	0.000	0.000
744	B	283	GLN	0	-0.019	0.003	35.126	-1.136	-1.136	0.000	0.000	0.000	0.000
745	B	284	TYR	0	-0.009	-0.023	34.238	1.064	1.064	0.000	0.000	0.000	0.000
746	B	285	LEU	0	0.007	0.015	27.505	-0.033	-0.033	0.000	0.000	0.000	0.000
747	B	286	HIS	0	-0.019	-0.024	30.478	-0.452	-0.452	0.000	0.000	0.000	0.000
748	B	287	TYR	0	0.045	0.012	20.903	0.659	0.659	0.000	0.000	0.000	0.000
749	B	288	HIS	0	0.296	0.168	26.198	-1.304	-1.304	0.000	0.000	0.000	0.000
750	B	289	ARG	1	0.803	0.872	23.358	-40.384	-40.384	0.000	0.000	0.000	0.000
751	B	290	ALA	0	0.025	0.014	22.851	1.377	1.377	0.000	0.000	0.000	0.000
752	B	291	GLY	0	0.052	0.018	20.217	1.369	1.369	0.000	0.000	0.000	0.000
753	B	292	HIS	0	0.022	0.038	19.437	3.464	3.464	0.000	0.000	0.000	0.000
754	B	293	GLY	0	0.034	0.033	19.932	1.505	1.505	0.000	0.000	0.000	0.000
755	B	294	ALA	0	-0.011	-0.004	16.896	0.130	0.130	0.000	0.000	0.000	0.000
756	B	295	VAL	0	-0.028	-0.016	14.598	2.199	2.199	0.000	0.000	0.000	0.000
757	B	296	THR	0	-0.054	-0.068	17.751	-0.996	-0.996	0.000	0.000	0.000	0.000
758	B	297	SER	0	-0.035	-0.021	21.167	-1.336	-1.336	0.000	0.000	0.000	0.000
759	B	298	PRO	0	0.026	0.001	22.399	2.294	2.294	0.000	0.000	0.000	0.000
760	B	299	GLN	0	0.007	0.014	21.561	1.729	1.729	0.000	0.000	0.000	0.000
761	B	300	SER	0	-0.049	-0.010	18.010	2.403	2.403	0.000	0.000	0.000	0.000
762	B	301	LYS	1	0.946	0.969	18.591	-52.693	-52.693	0.000	0.000	0.000	0.000
763	B	302	ARG	1	0.820	0.902	10.464	-83.557	-83.557	0.000	0.000	0.000	0.000
764	B	303	GLY	0	0.067	0.030	14.061	-3.190	-3.190	0.000	0.000	0.000	0.000
765	B	304	TYR	0	0.009	0.001	14.971	-1.248	-1.248	0.000	0.000	0.000	0.000
766	B	305	THR	0	0.055	0.030	18.087	-0.857	-0.857	0.000	0.000	0.000	0.000
767	B	306	ALA	0	0.087	0.025	21.722	0.855	0.855	0.000	0.000	0.000	0.000
768	B	307	PHE	0	0.020	0.024	24.182	-0.575	-0.575	0.000	0.000	0.000	0.000
769	B	308	VAL	0	0.022	0.014	18.833	-0.582	-0.582	0.000	0.000	0.000	0.000
770	B	309	LEU	0	-0.014	-0.009	19.915	0.253	0.253	0.000	0.000	0.000	0.000
771	B	310	SER	0	0.009	-0.014	21.843	-0.780	-0.780	0.000	0.000	0.000	0.000
772	B	311	LYS	1	0.832	0.918	23.942	-45.735	-45.735	0.000	0.000	0.000	0.000
773	B	312	MET	0	-0.022	-0.011	17.721	0.400	0.400	0.000	0.000	0.000	0.000
774	B	313	ALA	0	-0.003	0.002	22.348	-0.220	-0.220	0.000	0.000	0.000	0.000
775	B	314	ARG	1	0.797	0.910	24.528	-37.612	-37.612	0.000	0.000	0.000	0.000
776	B	315	LEU	0	-0.003	-0.017	22.524	-0.879	-0.879	0.000	0.000	0.000	0.000
777	B	316	GLN	0	-0.004	-0.021	21.217	0.385	0.385	0.000	0.000	0.000	0.000
778	B	317	GLY	0	0.004	0.019	24.361	-0.390	-0.390	0.000	0.000	0.000	0.000
779	B	318	ALA	0	0.001	-0.002	27.084	-1.063	-1.063	0.000	0.000	0.000	0.000
780	B	319	SER	0	-0.004	0.011	28.780	-0.413	-0.413	0.000	0.000	0.000	0.000
781	B	320	GLY	0	0.001	0.004	31.478	-1.111	-1.111	0.000	0.000	0.000	0.000
782	B	321	ILE	0	-0.012	0.001	24.968	1.076	1.076	0.000	0.000	0.000	0.000
783	B	322	HIS	0	0.059	0.078	28.219	-1.370	-1.370	0.000	0.000	0.000	0.000
784	B	323	THR	0	-0.002	-0.008	28.151	1.095	1.095	0.000	0.000	0.000	0.000
785	B	324	GLY	0	0.029	0.023	30.093	0.382	0.382	0.000	0.000	0.000	0.000
786	B	325	THR	0	-0.020	-0.016	31.178	-0.693	-0.693	0.000	0.000	0.000	0.000
787	B	326	MET	0	-0.035	-0.001	33.006	-1.330	-1.330	0.000	0.000	0.000	0.000
788	B	327	GLY	0	0.040	0.029	33.770	-0.652	-0.652	0.000	0.000	0.000	0.000
789	B	328	PHE	0	-0.026	-0.009	35.195	-0.688	-0.688	0.000	0.000	0.000	0.000
790	B	329	GLY	0	0.002	0.006	35.882	-0.951	-0.951	0.000	0.000	0.000	0.000
791	B	330	LYS	1	0.737	0.859	32.308	-34.276	-34.276	0.000	0.000	0.000	0.000
792	B	331	MET	0	-0.021	-0.001	28.795	0.410	0.410	0.000	0.000	0.000	0.000
793	B	332	GLU	-1	-0.869	-0.908	25.987	42.652	42.652	0.000	0.000	0.000	0.000
794	B	333	GLY	0	-0.006	-0.003	29.105	0.698	0.698	0.000	0.000	0.000	0.000
795	B	334	GLU	-1	-0.957	-0.985	30.180	38.580	38.580	0.000	0.000	0.000	0.000
796	B	335	ALA	0	0.040	0.020	33.181	0.099	0.099	0.000	0.000	0.000	0.000
797	B	336	ALA	0	-0.005	-0.009	32.839	-0.452	-0.452	0.000	0.000	0.000	0.000
798	B	337	ASP	-1	-0.783	-0.901	30.162	39.460	39.460	0.000	0.000	0.000	0.000
799	B	338	ARG	1	0.884	0.928	32.222	-31.380	-31.380	0.000	0.000	0.000	0.000
800	B	339	ALA	0	-0.012	-0.005	31.892	-0.294	-0.294	0.000	0.000	0.000	0.000
801	B	340	ILE	0	-0.035	-0.014	27.958	0.698	0.698	0.000	0.000	0.000	0.000
802	B	341	ALA	0	-0.016	-0.006	30.584	0.228	0.228	0.000	0.000	0.000	0.000
803	B	342	TYR	0	0.008	-0.004	33.539	-0.085	-0.085	0.000	0.000	0.000	0.000
804	B	343	MET	0	-0.028	0.011	28.214	-0.003	-0.003	0.000	0.000	0.000	0.000
805	B	344	ILE	0	-0.029	-0.021	28.742	0.673	0.673	0.000	0.000	0.000	0.000
806	B	345	THR	0	-0.055	-0.049	31.356	-0.055	-0.055	0.000	0.000	0.000	0.000
807	B	346	GLU	-1	-0.877	-0.907	34.959	30.319	30.319	0.000	0.000	0.000	0.000
808	B	347	ASP	-1	-0.877	-0.934	34.524	33.956	33.956	0.000	0.000	0.000	0.000
809	B	348	ALA	0	0.009	0.005	34.658	0.744	0.744	0.000	0.000	0.000	0.000
810	B	349	ALA	0	-0.023	-0.012	32.560	-0.624	-0.624	0.000	0.000	0.000	0.000
811	B	350	ASP	-1	-0.853	-0.908	32.022	35.631	35.631	0.000	0.000	0.000	0.000
812	B	351	GLY	0	0.009	-0.002	28.294	-0.215	-0.215	0.000	0.000	0.000	0.000
813	B	352	PRO	0	-0.073	-0.037	26.115	-0.790	-0.790	0.000	0.000	0.000	0.000
814	B	353	TYR	0	-0.027	-0.023	25.090	-0.259	-0.259	0.000	0.000	0.000	0.000
815	B	354	PHE	0	-0.042	-0.013	22.891	-0.371	-0.371	0.000	0.000	0.000	0.000
816	B	355	HIS	1	0.811	0.886	28.451	-35.392	-35.392	0.000	0.000	0.000	0.000
817	B	356	GLN	0	-0.018	-0.029	27.026	2.627	2.627	0.000	0.000	0.000	0.000
818	B	357	GLU	-1	-0.819	-0.890	30.574	32.428	32.428	0.000	0.000	0.000	0.000
819	B	358	TRP	0	0.019	-0.033	26.843	2.011	2.011	0.000	0.000	0.000	0.000
820	B	359	LEU	0	-0.057	-0.027	31.581	0.250	0.250	0.000	0.000	0.000	0.000
821	B	360	GLY	0	0.011	0.011	34.703	-0.199	-0.199	0.000	0.000	0.000	0.000
822	B	361	MET	0	-0.069	-0.005	27.827	0.060	0.060	0.000	0.000	0.000	0.000
823	B	362	ASN	0	-0.014	-0.017	33.371	-1.082	-1.082	0.000	0.000	0.000	0.000
824	B	363	PRO	0	-0.011	0.011	32.774	1.076	1.076	0.000	0.000	0.000	0.000
825	B	364	THR	0	-0.024	-0.017	29.436	0.173	0.173	0.000	0.000	0.000	0.000
826	B	365	THR	0	-0.045	-0.028	32.501	-0.743	-0.743	0.000	0.000	0.000	0.000
827	B	366	PRO	0	0.039	0.012	33.008	0.900	0.900	0.000	0.000	0.000	0.000
828	B	367	ILE	0	-0.035	-0.009	32.028	-1.138	-1.138	0.000	0.000	0.000	0.000
829	B	368	ILE	0	-0.027	-0.018	32.976	0.882	0.882	0.000	0.000	0.000	0.000
830	B	369	SER	0	0.058	0.013	32.825	-1.111	-1.111	0.000	0.000	0.000	0.000
831	B	370	GLY	0	0.086	0.049	32.951	0.918	0.918	0.000	0.000	0.000	0.000
832	B	371	GLY	0	-0.038	-0.024	33.957	-0.064	-0.064	0.000	0.000	0.000	0.000
833	B	372	MET	0	-0.018	0.002	36.996	-0.444	-0.444	0.000	0.000	0.000	0.000
834	B	373	ASN	0	0.045	-0.004	39.415	-0.565	-0.565	0.000	0.000	0.000	0.000
835	B	374	ALA	0	0.045	0.006	43.101	0.135	0.135	0.000	0.000	0.000	0.000
836	B	375	LEU	0	-0.015	0.001	46.067	-0.231	-0.231	0.000	0.000	0.000	0.000
837	B	376	ARG	1	0.835	0.880	38.929	-29.576	-29.576	0.000	0.000	0.000	0.000
838	B	377	MET	0	-0.057	0.000	42.731	0.365	0.365	0.000	0.000	0.000	0.000
839	B	378	PRO	0	0.034	0.011	43.948	0.290	0.290	0.000	0.000	0.000	0.000
840	B	379	GLY	0	0.048	0.036	44.332	0.005	0.005	0.000	0.000	0.000	0.000
841	B	380	PHE	0	0.000	0.002	36.387	0.381	0.381	0.000	0.000	0.000	0.000
842	B	381	PHE	0	-0.007	-0.027	41.127	0.494	0.494	0.000	0.000	0.000	0.000
843	B	382	ASP	-1	-0.898	-0.927	43.342	25.805	25.805	0.000	0.000	0.000	0.000
844	B	383	ASN	0	-0.041	-0.009	37.549	-0.058	-0.058	0.000	0.000	0.000	0.000
845	B	384	LEU	0	-0.040	-0.015	37.268	0.510	0.510	0.000	0.000	0.000	0.000
846	B	385	GLY	0	0.037	0.009	40.202	0.243	0.243	0.000	0.000	0.000	0.000
847	B	386	HIS	0	-0.018	-0.011	38.608	-1.178	-1.178	0.000	0.000	0.000	0.000
848	B	387	SER	0	-0.002	-0.018	42.503	0.368	0.368	0.000	0.000	0.000	0.000
849	B	388	ASN	0	-0.042	-0.027	41.921	-0.683	-0.683	0.000	0.000	0.000	0.000
850	B	389	LEU	0	-0.011	-0.017	38.145	0.703	0.703	0.000	0.000	0.000	0.000
851	B	390	ILE	0	0.012	0.021	36.589	-0.803	-0.803	0.000	0.000	0.000	0.000
852	B	391	MET	0	0.002	0.005	37.476	0.514	0.514	0.000	0.000	0.000	0.000
853	B	392	THR	0	-0.042	-0.020	35.821	-0.419	-0.419	0.000	0.000	0.000	0.000
854	B	393	ALA	0	0.021	0.009	37.427	0.538	0.538	0.000	0.000	0.000	0.000
855	B	394	GLY	0	-0.001	0.014	38.090	-0.688	-0.688	0.000	0.000	0.000	0.000
856	B	395	GLY	0	0.035	-0.006	38.674	-0.773	-0.773	0.000	0.000	0.000	0.000
857	B	396	GLY	0	-0.032	-0.018	40.501	-0.729	-0.729	0.000	0.000	0.000	0.000
858	B	397	ALA	0	-0.040	-0.007	42.478	-0.695	-0.695	0.000	0.000	0.000	0.000
859	B	398	PHE	0	-0.004	-0.027	41.664	-0.813	-0.813	0.000	0.000	0.000	0.000
860	B	399	GLY	0	0.054	0.023	44.069	-0.242	-0.242	0.000	0.000	0.000	0.000
861	B	400	HIS	0	-0.093	-0.030	45.087	-0.323	-0.323	0.000	0.000	0.000	0.000
862	B	401	VAL	0	0.008	-0.012	48.219	-0.129	-0.129	0.000	0.000	0.000	0.000
863	B	402	ASP	-1	-0.876	-0.945	51.344	21.540	21.540	0.000	0.000	0.000	0.000
864	B	403	GLY	0	0.000	0.004	49.571	-0.227	-0.227	0.000	0.000	0.000	0.000
865	B	404	GLY	0	0.058	0.024	47.050	0.066	0.066	0.000	0.000	0.000	0.000
866	B	405	ALA	0	0.023	0.021	47.959	0.139	0.139	0.000	0.000	0.000	0.000
867	B	406	ALA	0	-0.024	-0.015	50.546	-0.092	-0.092	0.000	0.000	0.000	0.000
868	B	407	GLY	0	0.095	0.039	47.425	0.009	0.009	0.000	0.000	0.000	0.000
869	B	408	ALA	0	-0.010	0.010	46.705	0.234	0.234	0.000	0.000	0.000	0.000
870	B	409	LYS	1	0.934	0.962	47.720	-22.186	-22.186	0.000	0.000	0.000	0.000
871	B	410	SER	0	-0.050	-0.022	48.245	-0.047	-0.047	0.000	0.000	0.000	0.000
872	B	411	LEU	0	0.026	0.007	42.955	0.056	0.056	0.000	0.000	0.000	0.000
873	B	412	ARG	1	0.796	0.875	46.802	-24.589	-24.589	0.000	0.000	0.000	0.000
874	B	413	GLN	0	-0.017	-0.031	49.135	-0.080	-0.080	0.000	0.000	0.000	0.000
875	B	414	ALA	0	0.027	0.017	47.307	-0.197	-0.197	0.000	0.000	0.000	0.000
876	B	415	GLU	-1	-0.823	-0.897	46.047	25.215	25.215	0.000	0.000	0.000	0.000
877	B	416	GLN	0	-0.007	-0.014	48.188	-0.329	-0.329	0.000	0.000	0.000	0.000
878	B	417	CYS	0	-0.034	0.000	51.353	-0.377	-0.377	0.000	0.000	0.000	0.000
879	B	418	TRP	0	-0.023	-0.010	46.275	-0.190	-0.190	0.000	0.000	0.000	0.000
880	B	419	LYS	1	0.848	0.933	48.024	-25.132	-25.132	0.000	0.000	0.000	0.000
881	B	420	GLN	0	-0.058	-0.030	51.342	-0.355	-0.355	0.000	0.000	0.000	0.000
882	B	421	GLY	0	0.011	0.017	53.127	-0.364	-0.364	0.000	0.000	0.000	0.000
883	B	422	ALA	0	-0.052	-0.017	54.128	-0.326	-0.326	0.000	0.000	0.000	0.000
884	B	423	ASP	-1	-0.837	-0.930	53.897	22.503	22.503	0.000	0.000	0.000	0.000
885	B	424	PRO	0	0.014	-0.015	50.697	-0.296	-0.296	0.000	0.000	0.000	0.000
886	B	425	VAL	0	0.028	0.008	53.483	-0.130	-0.130	0.000	0.000	0.000	0.000
887	B	426	GLU	-1	-0.883	-0.936	55.944	19.920	19.920	0.000	0.000	0.000	0.000
888	B	427	PHE	0	0.036	0.020	54.378	-0.272	-0.272	0.000	0.000	0.000	0.000
889	B	428	ALA	0	-0.016	-0.002	55.111	-0.122	-0.122	0.000	0.000	0.000	0.000
890	B	429	LYS	1	0.810	0.900	56.796	-20.338	-20.338	0.000	0.000	0.000	0.000
891	B	430	ASP	-1	-0.913	-0.937	59.954	19.475	19.475	0.000	0.000	0.000	0.000
892	B	431	HIS	1	0.772	0.881	55.832	-21.217	-21.217	0.000	0.000	0.000	0.000
893	B	432	ARG	1	0.897	0.949	56.142	-20.969	-20.969	0.000	0.000	0.000	0.000
894	B	433	GLU	-1	-0.845	-0.925	52.687	21.726	21.726	0.000	0.000	0.000	0.000
895	B	434	PHE	0	0.025	0.015	49.479	0.367	0.367	0.000	0.000	0.000	0.000
896	B	435	ALA	0	0.025	0.011	52.312	0.314	0.314	0.000	0.000	0.000	0.000
897	B	436	ARG	1	0.878	0.942	53.870	-21.352	-21.352	0.000	0.000	0.000	0.000
898	B	437	ALA	0	0.037	0.044	48.510	0.265	0.265	0.000	0.000	0.000	0.000
899	B	438	PHE	0	-0.016	-0.013	49.430	0.420	0.420	0.000	0.000	0.000	0.000
900	B	439	GLU	-1	-0.928	-0.975	51.234	21.896	21.896	0.000	0.000	0.000	0.000
901	B	440	SER	0	-0.036	-0.014	48.307	0.012	0.012	0.000	0.000	0.000	0.000
902	B	441	PHE	0	-0.036	-0.011	44.280	0.455	0.455	0.000	0.000	0.000	0.000
903	B	442	PRO	0	0.060	0.025	47.283	0.083	0.083	0.000	0.000	0.000	0.000
904	B	443	GLN	0	0.040	0.027	44.205	-0.217	-0.217	0.000	0.000	0.000	0.000
905	B	444	ASP	-1	-0.773	-0.893	42.958	28.210	28.210	0.000	0.000	0.000	0.000
906	B	445	ALA	0	0.024	0.021	45.928	-0.001	-0.001	0.000	0.000	0.000	0.000
907	B	446	ASP	-1	-0.882	-0.940	49.539	23.192	23.192	0.000	0.000	0.000	0.000
908	B	447	LYS	1	0.805	0.905	42.253	-27.841	-27.841	0.000	0.000	0.000	0.000
909	B	448	LEU	0	-0.039	-0.013	44.288	0.053	0.053	0.000	0.000	0.000	0.000
910	B	449	TYR	0	-0.028	-0.024	48.166	-0.286	-0.286	0.000	0.000	0.000	0.000
911	B	450	PRO	0	0.032	0.013	51.330	-0.382	-0.382	0.000	0.000	0.000	0.000
912	B	451	ASN	0	-0.048	-0.022	53.724	0.062	0.062	0.000	0.000	0.000	0.000
913	B	452	TRP	0	-0.008	-0.006	52.745	-0.540	-0.540	0.000	0.000	0.000	0.000
914	B	453	ARG	1	0.870	0.959	53.062	-22.564	-22.564	0.000	0.000	0.000	0.000
915	B	454	ALA	0	-0.023	-0.007	58.368	-0.307	-0.307	0.000	0.000	0.000	0.000
917	B	501	CAP	-4	-2.816	-3.277	27.976	142.379	142.379	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #916(A:501:CAP)