FMO DATABASE

FMODB ID: 53JGZ

Calculation Name: 5HAO-AB-Xray434

Preferred Name:

Target Type:

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

ligand 3-letter code: CAP

PDB ID: 5HAO

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

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	914
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-27300658.584011
FMO2-HF: Nuclear repulsion	26944438.155298
FMO2-HF: Total energy	-356220.428713
FMO2-MP2: Total energy	-357250.456295

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.
-759.885	-765.734	175.600	-88.278	-81.467	-0.650

Interactive mode: IFIE and PIEDA for fragment #913(A:500:CAP)

Summations of interaction energy for fragment #913(A:500: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.
-759.885	-765.734	175.6	-88.278	-81.467	0.65

Interaction energy analysis for fragmet #913(A:500:CAP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -4 / q_Mulliken : -3.162 / q_NPA : -3.581

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].
165	A	165	ILE	0	0.027	0.009	1.781	-9.497	-6.934	4.624	-2.943	-4.243	0.006
166	A	166	ILE	0	0.000	0.000	4.805	3.261	3.399	-0.001	-0.005	-0.131	0.000
167	A	167	LYS	1	0.854	0.919	2.035	-233.802	-230.839	8.130	-4.838	-6.255	0.069
169	A	169	LYS	1	0.788	0.894	4.268	-159.472	-158.926	0.000	-0.272	-0.274	0.001
192	A	192	KCX	-1	-0.414	-0.731	1.571	172.854	164.784	29.685	-13.689	-7.926	-0.122
194	A	194	ASP	0	0.223	0.051	4.421	6.085	6.229	-0.001	-0.037	-0.105	0.000
195	A	195	GLU	0	0.194	-0.017	4.163	-16.193	-15.850	-0.001	-0.077	-0.264	0.000
289	A	288	HIS	0	0.154	0.036	1.621	2.513	0.924	8.806	-3.519	-3.698	0.002
290	A	289	ARG	1	0.808	0.877	1.779	-283.278	-281.261	20.450	-13.043	-9.424	0.174
291	A	290	ALA	0	0.074	0.037	4.628	1.638	1.764	-0.001	-0.022	-0.103	0.000
293	A	292	HIS	0	-0.004	-0.018	3.931	6.873	7.744	0.048	-0.297	-0.622	0.000
323	A	322	HIS	0	0.159	0.180	1.671	-65.536	-68.983	21.297	-10.072	-7.778	0.115
324	A	323	THR	0	-0.012	-0.009	4.570	-5.696	-5.506	-0.001	-0.032	-0.157	0.000
325	A	324	GLY	0	0.034	0.026	3.230	-11.214	-9.554	0.117	-0.902	-0.875	0.008
326	A	325	THR	0	-0.016	-0.019	4.168	-24.182	-23.890	0.004	-0.093	-0.203	0.001
331	A	330	LYS	1	0.721	0.862	1.950	-269.807	-267.282	8.879	-5.898	-5.506	0.075
332	A	331	ALA	0	-0.008	0.002	4.119	-9.892	-9.630	0.004	-0.090	-0.176	0.000
369	A	368	ILE	0	-0.013	-0.007	4.972	18.733	18.933	-0.001	-0.004	-0.195	0.000
370	A	369	SER	0	0.036	-0.003	2.537	-5.172	0.976	1.705	-3.484	-4.369	0.001
371	A	370	GLY	0	0.109	0.054	2.307	4.161	7.986	4.467	-3.818	-4.473	0.015
372	A	371	GLY	0	-0.035	-0.025	1.744	-47.952	-56.964	17.996	-3.951	-5.033	0.074
373	A	372	MET	0	-0.034	-0.007	3.313	-37.676	-37.762	0.098	0.839	-0.850	0.012
374	A	373	ASN	0	0.036	-0.009	4.895	3.175	3.324	-0.001	-0.006	-0.142	0.000
393	A	392	THR	0	-0.060	-0.022	4.376	-10.546	-10.329	-0.001	-0.025	-0.190	0.000
394	A	393	ALA	0	0.047	0.016	2.774	16.509	18.984	0.507	-1.395	-1.587	0.013
395	A	394	GLY	0	-0.003	0.014	1.878	-47.244	-48.404	11.832	-6.353	-4.319	0.083
396	A	395	GLY	0	0.021	-0.023	1.579	-49.249	-66.250	29.114	-7.856	-4.258	0.071
397	A	396	GLY	0	-0.046	-0.021	3.531	-32.707	-31.805	0.048	-0.300	-0.650	0.008
510	B	54	THR	0	-0.022	-0.002	2.080	-12.813	-9.814	4.367	-4.166	-3.201	0.045
511	B	55	ASN	0	-0.029	-0.034	4.103	-7.051	-6.387	0.007	-0.198	-0.472	0.001
512	B	56	VAL	0	-0.010	-0.005	4.956	-14.217	-14.096	-0.001	-0.002	-0.118	0.000
568	B	112	ASN	0	0.095	0.010	2.252	-5.650	-3.567	3.425	-1.726	-3.782	-0.002
569	B	113	ASN	0	-0.018	-0.024	4.996	4.396	4.489	-0.001	-0.004	-0.088	0.000
1	A	1	MET	0	-0.007	-0.012	40.358	-0.050	-0.050	0.000	0.000	0.000	0.000
2	A	2	ASP	-1	-0.812	-0.881	39.768	29.585	29.585	0.000	0.000	0.000	0.000
3	A	3	GLN	0	-0.008	-0.012	37.263	-0.722	-0.722	0.000	0.000	0.000	0.000
4	A	4	SER	0	0.017	-0.043	38.385	0.685	0.685	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.039	-0.024	39.448	0.312	0.312	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.776	0.884	39.043	-29.890	-29.890	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.010	-0.014	35.042	-0.156	-0.156	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.008	0.004	35.273	1.158	1.158	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.008	-0.002	36.681	-1.157	-1.157	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.014	0.002	35.142	0.388	0.388	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.030	-0.001	37.604	0.122	0.122	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.060	-0.019	36.179	-0.343	-0.343	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.995	1.003	36.369	-27.969	-27.969	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.713	-0.868	29.151	39.572	39.572	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.015	-0.006	32.806	0.371	0.371	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.938	-0.972	34.381	29.430	29.430	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.006	0.011	32.435	-0.155	-0.155	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.039	-0.016	29.326	0.317	0.317	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.053	-0.027	31.955	0.122	0.122	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.008	0.004	35.111	-0.466	-0.466	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.017	-0.007	31.949	-0.213	-0.213	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.820	0.898	32.672	-32.326	-32.326	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.055	0.019	30.782	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.010	0.005	24.277	0.553	0.553	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.043	0.006	26.029	-0.883	-0.883	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.018	0.003	22.932	2.198	2.198	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.037	0.031	22.416	-1.849	-1.849	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.023	-0.043	21.576	2.360	2.360	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.004	0.010	20.968	-1.360	-1.360	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.050	-0.025	22.713	1.151	1.151	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.973	0.987	25.481	-41.079	-41.079	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.053	0.018	27.767	0.686	0.686	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.849	0.956	29.411	-38.439	-38.439	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.021	-0.016	31.641	-0.887	-0.887	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.013	-0.012	34.828	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.009	0.003	34.515	-0.529	-0.529	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.012	0.017	36.774	-0.621	-0.621	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.031	0.010	36.036	1.131	1.131	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.078	0.031	28.992	0.252	0.252	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.022	0.003	33.390	0.734	0.734	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.008	0.016	35.610	0.532	0.532	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.005	-0.005	30.808	0.159	0.159	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.017	-0.004	30.794	0.839	0.839	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.020	0.005	31.796	0.501	0.501	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.759	0.850	33.519	-34.171	-34.171	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.027	-0.001	24.049	0.269	0.269	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.030	0.015	29.504	0.796	0.796	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.013	0.011	31.007	0.077	0.077	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.799	-0.897	29.912	34.699	34.699	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.022	-0.001	27.132	1.539	1.539	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.040	-0.038	28.590	0.169	0.169	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.017	-0.037	31.286	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.003	0.009	34.311	-0.957	-0.957	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.014	-0.016	34.329	0.963	0.963	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.032	-0.035	35.961	-0.228	-0.228	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.010	-0.001	37.416	-0.491	-0.491	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.947	-0.970	40.815	25.765	25.765	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.013	-0.001	41.263	-0.194	-0.194	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.016	-0.013	44.034	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.025	-0.051	42.559	-0.351	-0.351	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.040	-0.013	41.965	0.498	0.498	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.834	-0.903	43.543	26.222	26.222	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.874	-0.967	43.605	25.591	25.591	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.085	-0.040	39.494	0.265	0.265	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.009	-0.029	38.634	0.816	0.816	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.941	0.974	38.689	-25.889	-25.889	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.051	0.002	39.369	0.354	0.354	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.051	-0.026	35.143	0.488	0.488	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.705	-0.803	34.496	31.360	31.360	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.021	-0.010	30.533	0.186	0.186	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.039	-0.015	32.552	-0.581	-0.581	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.023	0.005	31.371	1.047	1.047	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.047	-0.043	28.822	-0.762	-0.762	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.882	-0.952	30.340	36.833	36.833	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.040	-0.021	30.785	1.063	1.063	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.844	-0.933	29.655	35.929	35.929	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.931	-0.966	29.973	34.512	34.512	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.043	-0.011	30.857	0.530	0.530	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.036	-0.013	26.706	0.882	0.882	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.068	-0.031	25.786	1.826	1.826	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.004	0.013	24.713	1.485	1.485	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.016	0.003	26.141	-2.233	-2.233	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.845	0.944	26.220	-38.721	-38.721	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.005	-0.004	27.178	-1.506	-1.506	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.014	-0.007	27.863	1.228	1.228	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.012	-0.034	25.549	-1.392	-1.392	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.024	0.028	29.718	0.672	0.672	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.014	-0.006	28.929	0.520	0.520	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.896	-0.954	30.654	33.471	33.471	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.041	-0.013	30.060	-0.226	-0.226	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.026	0.003	25.045	0.281	0.281	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.736	-0.883	27.278	37.019	37.019	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.826	0.903	27.621	-35.890	-35.890	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.005	-0.002	25.799	-0.613	-0.613	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.050	-0.045	29.754	-1.040	-1.040	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.074	-0.024	28.548	-1.075	-1.075	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.771	-0.895	28.448	39.550	39.550	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.027	-0.007	31.548	0.035	0.035	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.818	0.916	26.477	-38.707	-38.707	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.016	-0.008	24.642	-0.658	-0.658	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.038	0.016	22.545	1.100	1.100	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.005	-0.017	16.806	-0.838	-0.838	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.029	0.013	20.027	0.318	0.318	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.024	0.038	20.987	-1.092	-1.092	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.028	0.001	18.339	-1.130	-1.130	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.004	0.022	16.178	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.011	-0.002	20.251	0.413	0.413	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.017	-0.002	23.262	-1.090	-1.090	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.035	-0.044	21.436	0.186	0.186	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.075	-0.018	17.920	0.378	0.378	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.108	0.055	20.497	1.741	1.741	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.099	0.011	22.907	1.929	1.929	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.011	-0.012	23.451	0.999	0.999	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.010	0.002	20.058	1.864	1.864	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.002	0.005	23.328	1.020	1.020	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.058	-0.008	25.996	-1.067	-1.067	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.058	0.035	28.662	0.738	0.738	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.834	-0.914	31.241	35.318	35.318	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.021	-0.015	26.429	-0.138	-0.138	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.937	-0.959	25.976	41.908	41.908	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.029	-0.039	21.975	1.457	1.457	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.021	0.003	22.275	-1.564	-1.564	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.854	0.966	13.106	-70.744	-70.744	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.017	0.004	17.993	-0.804	-0.804	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.017	-0.036	16.900	4.028	4.028	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.743	-0.893	17.259	56.483	56.483	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.013	-0.009	16.551	-1.566	-1.566	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.002	0.019	21.176	1.241	1.241	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.023	0.012	21.977	-1.008	-1.008	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.034	0.034	24.682	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.106	0.031	27.534	0.570	0.570	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.048	-0.027	29.045	0.289	0.289	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.017	0.002	23.963	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.033	0.014	22.720	0.713	0.713	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.924	0.961	24.798	-35.197	-35.197	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.095	-0.044	26.828	-0.862	-0.862	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.014	0.008	20.965	0.065	0.065	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.826	-0.887	20.812	47.686	47.686	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.018	0.016	19.682	-1.082	-1.082	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.017	0.001	16.890	-0.578	-0.578	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.038	-0.036	19.107	-1.936	-1.936	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.038	-0.005	18.510	-2.083	-2.083	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.003	0.001	17.210	2.454	2.454	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.094	0.036	14.404	-0.689	-0.689	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.958	0.994	17.136	-49.290	-49.290	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.834	-0.921	20.272	50.113	50.113	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.030	0.025	14.648	-0.958	-0.958	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.019	-0.009	17.853	-2.235	-2.235	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.844	0.910	21.071	-49.063	-49.063	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.021	0.008	20.821	-1.865	-1.865	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.040	-0.021	17.331	-0.734	-0.734	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.002	0.018	21.863	-0.841	-0.841	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.763	0.884	17.399	-62.871	-62.871	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.013	0.001	24.352	-0.956	-0.956	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.001	-0.006	23.702	1.866	1.866	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.002	-0.011	23.479	1.084	1.084	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.020	-0.010	21.048	0.765	0.765	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.059	0.023	21.248	-1.037	-1.037	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.009	0.000	19.703	-0.290	-0.290	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.038	0.013	10.718	1.340	1.340	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.018	0.004	13.318	-3.689	-3.689	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.008	0.007	11.051	6.426	6.426	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.064	0.020	9.349	-5.399	-5.399	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.048	-0.044	5.956	8.504	8.504	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.017	0.031	7.070	-7.555	-7.555	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.018	-0.012	7.501	-5.904	-5.904	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.040	0.014	11.127	0.252	0.252	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.013	0.016	11.718	-4.910	-4.910	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.987	0.993	14.850	-53.968	-53.968	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.058	0.022	16.951	1.940	1.940	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.016	0.011	17.792	0.316	0.316	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.039	-0.037	16.899	0.348	0.348	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.051	0.038	10.452	1.756	1.756	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.025	0.004	14.204	2.860	2.860	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.044	-0.036	16.622	-1.288	-1.288	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.074	0.051	11.862	-0.387	-0.387	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.039	-0.006	13.006	3.616	3.616	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.041	-0.019	13.965	-0.921	-0.921	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.896	-0.952	14.635	62.155	62.155	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.026	-0.009	9.453	-0.345	-0.345	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.056	0.004	13.514	-1.814	-1.814	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.060	-0.024	15.967	-3.165	-3.165	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.072	-0.035	16.004	-2.807	-2.807	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.034	-0.007	13.146	0.708	0.708	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.789	-0.877	13.566	64.583	64.583	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.015	-0.017	8.356	-3.040	-3.040	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.005	0.014	9.009	6.054	6.054	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.044	-0.004	7.069	-0.708	-0.708	0.000	0.000	0.000	0.000
197	A	196	PRO	0	-0.045	0.007	5.767	-9.536	-9.536	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.100	-0.036	7.974	-10.885	-10.885	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.048	0.017	10.697	0.745	0.745	0.000	0.000	0.000	0.000
200	A	199	ASN	0	-0.042	-0.006	13.827	-2.581	-2.581	0.000	0.000	0.000	0.000
201	A	200	GLN	0	0.013	0.014	13.187	-3.003	-3.003	0.000	0.000	0.000	0.000
202	A	201	VAL	0	-0.004	-0.011	17.488	-1.529	-1.529	0.000	0.000	0.000	0.000
203	A	202	PHE	0	-0.019	-0.010	14.652	-2.378	-2.378	0.000	0.000	0.000	0.000
204	A	203	ALA	0	-0.049	-0.044	15.900	-0.255	-0.255	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.040	0.044	17.344	1.669	1.669	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.093	0.032	15.706	-0.227	-0.227	0.000	0.000	0.000	0.000
207	A	206	LYS	1	0.904	0.959	18.650	-43.974	-43.974	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.894	-0.958	21.297	46.234	46.234	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.016	-0.020	14.764	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	209	VAL	0	0.001	0.009	17.217	0.821	0.821	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.919	0.966	18.746	-45.372	-45.372	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.000	0.012	19.098	-0.852	-0.852	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.020	0.000	14.801	-0.225	-0.225	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.025	0.020	17.699	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.927	-0.973	20.484	45.487	45.487	0.000	0.000	0.000	0.000
216	A	215	ALA	0	-0.020	-0.017	18.011	-1.038	-1.038	0.000	0.000	0.000	0.000
217	A	216	MET	0	0.003	0.019	17.282	-0.907	-0.907	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.943	0.979	19.724	-46.253	-46.253	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.890	0.959	20.501	-52.025	-52.025	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.015	-0.006	19.422	-0.964	-0.964	0.000	0.000	0.000	0.000
221	A	220	GLN	0	-0.015	-0.013	20.979	1.146	1.146	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.935	-0.947	22.997	39.690	39.690	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.873	0.958	23.644	-44.758	-44.758	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.068	-0.054	20.674	-0.546	-0.546	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.013	0.013	24.067	-0.697	-0.697	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.979	-0.981	20.983	53.463	53.463	0.000	0.000	0.000	0.000
227	A	226	ALA	0	-0.008	-0.010	21.593	0.491	0.491	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.835	0.927	16.879	-58.475	-58.475	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.005	-0.007	14.574	-1.708	-1.708	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.020	-0.027	11.268	3.539	3.539	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.028	-0.005	9.272	-5.249	-5.249	0.000	0.000	0.000	0.000
232	A	231	PHE	0	0.038	0.011	10.044	4.700	4.700	0.000	0.000	0.000	0.000
233	A	232	ASN	0	0.030	0.031	9.055	-1.471	-1.471	0.000	0.000	0.000	0.000
234	A	233	ILE	0	-0.060	-0.032	10.896	-4.506	-4.506	0.000	0.000	0.000	0.000
235	A	234	THR	0	0.019	0.003	10.665	-3.920	-3.920	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.000	-0.019	13.623	-1.260	-1.260	0.000	0.000	0.000	0.000
237	A	236	ASP	-1	-0.780	-0.879	16.808	58.944	58.944	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.798	-0.906	19.391	44.246	44.246	0.000	0.000	0.000	0.000
239	A	238	HIS	1	0.919	0.938	20.962	-45.993	-45.993	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.025	-0.010	22.072	0.454	0.454	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.734	-0.833	19.065	51.946	51.946	0.000	0.000	0.000	0.000
242	A	241	MET	0	-0.059	-0.019	15.547	0.581	0.581	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.030	-0.008	19.153	0.771	0.771	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.038	0.032	22.092	-0.146	-0.146	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.748	0.848	14.787	-62.771	-62.771	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.037	0.013	18.572	0.604	0.604	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.902	-0.976	19.432	43.419	43.419	0.000	0.000	0.000	0.000
248	A	247	PHE	0	0.010	0.002	21.000	-1.060	-1.060	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.006	0.017	16.195	-0.573	-0.573	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.013	-0.005	19.960	-0.440	-0.440	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.973	-0.975	22.352	39.700	39.700	0.000	0.000	0.000	0.000
252	A	251	THR	0	-0.089	-0.069	22.334	-1.243	-1.243	0.000	0.000	0.000	0.000
253	A	252	PHE	0	-0.045	-0.039	17.614	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	253	ALA	0	0.011	0.029	23.128	-0.631	-0.631	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.946	-0.971	25.783	43.149	43.149	0.000	0.000	0.000	0.000
256	A	255	ASN	0	0.001	-0.007	21.735	0.507	0.507	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.032	0.013	21.372	2.811	2.811	0.000	0.000	0.000	0.000
258	A	257	ASP	-1	-0.880	-0.943	20.721	50.896	50.896	0.000	0.000	0.000	0.000
259	A	258	HIS	1	0.797	0.893	18.863	-51.167	-51.167	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.005	0.003	15.943	3.921	3.921	0.000	0.000	0.000	0.000
261	A	260	ALA	0	-0.041	-0.016	12.571	-1.429	-1.429	0.000	0.000	0.000	0.000
262	A	261	PHE	0	-0.014	-0.016	13.328	-0.192	-0.192	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.001	0.002	5.517	1.050	1.050	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.003	-0.011	10.068	-4.774	-4.774	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.808	-0.922	7.445	114.503	114.503	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.021	-0.023	9.237	-6.249	-6.249	0.000	0.000	0.000	0.000
267	A	266	TYR	0	-0.066	-0.019	8.156	-4.794	-4.794	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.012	-0.003	9.811	-5.428	-5.428	0.000	0.000	0.000	0.000
269	A	268	ALA	0	0.008	-0.001	11.862	-5.719	-5.719	0.000	0.000	0.000	0.000
270	A	269	GLY	0	0.028	0.014	13.096	-5.129	-5.129	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.042	0.010	14.764	0.992	0.992	0.000	0.000	0.000	0.000
272	A	271	ALA	0	0.026	0.029	16.016	-0.958	-0.958	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.005	0.003	14.927	-1.599	-1.599	0.000	0.000	0.000	0.000
274	A	273	VAL	0	-0.010	-0.003	12.617	0.373	0.373	0.000	0.000	0.000	0.000
275	A	274	THR	0	0.035	0.011	15.360	-1.193	-1.193	0.000	0.000	0.000	0.000
276	A	275	THR	0	-0.010	0.009	18.969	-3.458	-3.458	0.000	0.000	0.000	0.000
277	A	276	ALA	0	0.016	0.013	16.297	-1.712	-1.712	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.805	0.912	17.759	-54.409	-54.409	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.738	0.843	19.269	-47.081	-47.081	0.000	0.000	0.000	0.000
280	A	279	ALA	0	-0.026	0.007	21.486	-1.974	-1.974	0.000	0.000	0.000	0.000
281	A	280	PHE	0	-0.007	-0.011	19.219	-1.286	-1.286	0.000	0.000	0.000	0.000
282	A	281	PRO	0	0.046	0.042	20.119	2.008	2.008	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.915	0.968	21.871	-45.945	-45.945	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.026	-0.013	17.851	-2.417	-2.417	0.000	0.000	0.000	0.000
285	A	284	TYR	0	0.002	-0.008	11.847	2.419	2.419	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.016	0.014	13.375	2.294	2.294	0.000	0.000	0.000	0.000
287	A	286	HIS	0	-0.004	-0.026	6.121	-7.215	-7.215	0.000	0.000	0.000	0.000
288	A	287	TYR	0	0.018	0.000	7.153	1.589	1.589	0.000	0.000	0.000	0.000
292	A	291	GLY	0	0.052	0.023	5.454	-13.798	-13.798	0.000	0.000	0.000	0.000
294	A	293	GLY	0	-0.001	0.012	6.786	-8.650	-8.650	0.000	0.000	0.000	0.000
295	A	294	ALA	0	0.021	0.014	8.237	-7.526	-7.526	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.036	-0.020	10.878	-6.485	-6.485	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.070	-0.024	8.089	1.488	1.488	0.000	0.000	0.000	0.000
298	A	297	SER	0	-0.006	-0.028	9.751	-4.425	-4.425	0.000	0.000	0.000	0.000
299	A	298	PRO	0	0.009	-0.012	10.355	-6.050	-6.050	0.000	0.000	0.000	0.000
300	A	299	GLN	0	0.015	0.022	13.131	-3.157	-3.157	0.000	0.000	0.000	0.000
301	A	300	SER	0	-0.017	0.002	13.929	-5.429	-5.429	0.000	0.000	0.000	0.000
302	A	301	LYS	1	0.914	0.951	15.692	-51.721	-51.721	0.000	0.000	0.000	0.000
303	A	302	ARG	1	0.825	0.900	17.329	-52.524	-52.524	0.000	0.000	0.000	0.000
304	A	303	GLY	0	0.055	0.026	15.824	3.778	3.778	0.000	0.000	0.000	0.000
305	A	304	TYR	0	0.019	0.001	11.270	-1.663	-1.663	0.000	0.000	0.000	0.000
306	A	305	THR	0	0.031	0.019	12.386	5.584	5.584	0.000	0.000	0.000	0.000
307	A	306	ALA	0	0.071	0.019	7.691	0.267	0.267	0.000	0.000	0.000	0.000
308	A	307	PHE	0	0.026	0.018	9.553	2.302	2.302	0.000	0.000	0.000	0.000
309	A	308	VAL	0	0.022	0.013	12.298	-1.630	-1.630	0.000	0.000	0.000	0.000
310	A	309	LEU	0	0.008	0.002	7.167	-1.629	-1.629	0.000	0.000	0.000	0.000
311	A	310	SER	0	0.003	-0.013	9.257	2.511	2.511	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.822	0.918	10.833	-57.297	-57.297	0.000	0.000	0.000	0.000
313	A	312	MET	0	-0.007	-0.009	13.536	-4.253	-4.253	0.000	0.000	0.000	0.000
314	A	313	ALA	0	-0.012	0.006	10.862	-2.751	-2.751	0.000	0.000	0.000	0.000
315	A	314	ARG	1	0.820	0.925	12.940	-60.252	-60.252	0.000	0.000	0.000	0.000
316	A	315	LEU	0	-0.026	-0.023	15.453	-2.987	-2.987	0.000	0.000	0.000	0.000
317	A	316	GLN	0	0.003	-0.015	13.281	-2.429	-2.429	0.000	0.000	0.000	0.000
318	A	317	GLY	0	0.010	0.018	16.452	-1.821	-1.821	0.000	0.000	0.000	0.000
319	A	318	ALA	0	-0.009	-0.004	11.848	-0.118	-0.118	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.007	-0.010	13.959	-1.795	-1.795	0.000	0.000	0.000	0.000
321	A	320	GLY	0	-0.008	-0.009	11.018	-1.965	-1.965	0.000	0.000	0.000	0.000
322	A	321	ILE	0	0.004	0.004	6.756	-1.709	-1.709	0.000	0.000	0.000	0.000
327	A	326	MET	0	-0.042	-0.010	6.868	-15.356	-15.356	0.000	0.000	0.000	0.000
328	A	327	GLY	0	0.070	0.044	8.325	-8.702	-8.702	0.000	0.000	0.000	0.000
329	A	328	PHE	0	-0.057	-0.024	9.785	-5.287	-5.287	0.000	0.000	0.000	0.000
330	A	329	GLY	0	0.017	0.012	7.197	-0.195	-0.195	0.000	0.000	0.000	0.000
333	A	332	GLU	-1	-0.835	-0.886	6.012	83.075	83.075	0.000	0.000	0.000	0.000
334	A	333	GLY	0	-0.017	-0.011	6.059	13.618	13.618	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.920	-0.957	8.224	74.324	74.324	0.000	0.000	0.000	0.000
336	A	335	ALA	0	0.051	0.022	11.173	2.555	2.555	0.000	0.000	0.000	0.000
337	A	336	ALA	0	-0.011	-0.013	13.536	-1.023	-1.023	0.000	0.000	0.000	0.000
338	A	337	ASP	-1	-0.841	-0.927	8.925	95.343	95.343	0.000	0.000	0.000	0.000
339	A	338	ARG	1	0.877	0.928	11.446	-62.891	-62.891	0.000	0.000	0.000	0.000
340	A	339	ALA	0	-0.011	-0.008	13.433	-1.418	-1.418	0.000	0.000	0.000	0.000
341	A	340	ILE	0	-0.017	-0.011	9.407	-3.309	-3.309	0.000	0.000	0.000	0.000
342	A	341	ALA	0	-0.013	-0.008	11.685	-0.735	-0.735	0.000	0.000	0.000	0.000
343	A	342	TYR	0	-0.001	-0.045	12.841	-2.523	-2.523	0.000	0.000	0.000	0.000
344	A	343	MET	0	-0.025	0.012	15.396	-3.736	-3.736	0.000	0.000	0.000	0.000
345	A	344	ILE	0	-0.038	-0.022	11.001	-2.225	-2.225	0.000	0.000	0.000	0.000
346	A	345	THR	0	-0.017	-0.008	14.400	0.506	0.506	0.000	0.000	0.000	0.000
347	A	346	GLU	-1	-0.900	-0.938	16.956	52.545	52.545	0.000	0.000	0.000	0.000
348	A	347	ASP	-1	-0.871	-0.927	20.382	45.447	45.447	0.000	0.000	0.000	0.000
349	A	348	ALA	0	0.005	0.000	23.283	-1.167	-1.167	0.000	0.000	0.000	0.000
350	A	349	ALA	0	-0.014	-0.001	19.902	0.941	0.941	0.000	0.000	0.000	0.000
351	A	350	ASP	-1	-0.857	-0.912	21.458	44.804	44.804	0.000	0.000	0.000	0.000
352	A	351	GLY	0	0.004	-0.008	18.736	2.993	2.993	0.000	0.000	0.000	0.000
353	A	352	PRO	0	-0.095	-0.049	17.410	-1.775	-1.775	0.000	0.000	0.000	0.000
354	A	353	TYR	0	-0.037	-0.023	20.219	-2.263	-2.263	0.000	0.000	0.000	0.000
355	A	354	PHE	0	-0.039	-0.002	22.378	-2.142	-2.142	0.000	0.000	0.000	0.000
356	A	355	HIS	1	0.810	0.894	22.659	-41.944	-41.944	0.000	0.000	0.000	0.000
357	A	356	GLN	0	-0.020	-0.036	21.148	-0.578	-0.578	0.000	0.000	0.000	0.000
358	A	357	GLU	-1	-0.807	-0.893	23.806	42.448	42.448	0.000	0.000	0.000	0.000
359	A	358	TRP	0	0.006	-0.023	17.850	0.158	0.158	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.058	-0.030	24.077	-0.446	-0.446	0.000	0.000	0.000	0.000
361	A	360	GLY	0	0.006	0.003	25.873	-0.836	-0.836	0.000	0.000	0.000	0.000
362	A	361	MET	0	-0.062	-0.004	20.744	1.264	1.264	0.000	0.000	0.000	0.000
363	A	362	ASN	0	-0.045	-0.029	20.210	0.304	0.304	0.000	0.000	0.000	0.000
364	A	363	PRO	0	-0.004	0.009	17.142	1.086	1.086	0.000	0.000	0.000	0.000
365	A	364	THR	0	-0.018	-0.012	11.717	-0.896	-0.896	0.000	0.000	0.000	0.000
366	A	365	THR	0	-0.035	-0.034	11.304	-1.133	-1.133	0.000	0.000	0.000	0.000
367	A	366	PRO	0	0.028	0.012	9.113	4.996	4.996	0.000	0.000	0.000	0.000
368	A	367	ILE	0	-0.046	-0.012	5.691	-4.847	-4.847	0.000	0.000	0.000	0.000
375	A	374	ALA	0	0.035	0.007	7.657	-4.320	-4.320	0.000	0.000	0.000	0.000
376	A	375	LEU	0	0.007	0.007	11.188	-4.733	-4.733	0.000	0.000	0.000	0.000
377	A	376	ARG	1	0.830	0.901	8.203	-114.938	-114.938	0.000	0.000	0.000	0.000
378	A	377	MET	0	-0.052	-0.001	9.752	1.310	1.310	0.000	0.000	0.000	0.000
379	A	378	PRO	0	0.004	0.001	12.035	-1.295	-1.295	0.000	0.000	0.000	0.000
380	A	379	GLY	0	0.050	0.031	15.141	-2.251	-2.251	0.000	0.000	0.000	0.000
381	A	380	PHE	0	0.003	0.003	9.288	-0.676	-0.676	0.000	0.000	0.000	0.000
382	A	381	PHE	0	0.002	-0.020	12.915	-0.095	-0.095	0.000	0.000	0.000	0.000
383	A	382	ASP	-1	-0.901	-0.931	15.906	58.139	58.139	0.000	0.000	0.000	0.000
384	A	383	ASN	0	-0.053	-0.007	13.219	-7.152	-7.152	0.000	0.000	0.000	0.000
385	A	384	LEU	0	-0.014	0.007	12.149	-1.144	-1.144	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.034	0.039	15.562	-2.923	-2.923	0.000	0.000	0.000	0.000
387	A	386	HIS	0	-0.035	-0.030	14.448	-3.636	-3.636	0.000	0.000	0.000	0.000
388	A	387	SER	0	0.031	-0.005	15.208	2.614	2.614	0.000	0.000	0.000	0.000
389	A	388	ASN	0	-0.049	-0.023	15.789	0.796	0.796	0.000	0.000	0.000	0.000
390	A	389	LEU	0	0.000	-0.001	10.597	-0.621	-0.621	0.000	0.000	0.000	0.000
391	A	390	ILE	0	0.009	0.011	9.323	-3.080	-3.080	0.000	0.000	0.000	0.000
392	A	391	MET	0	0.003	0.015	7.178	5.816	5.816	0.000	0.000	0.000	0.000
398	A	397	ALA	0	-0.029	-0.005	5.688	-19.445	-19.445	0.000	0.000	0.000	0.000
399	A	398	PHE	0	0.019	-0.018	6.536	-15.799	-15.799	0.000	0.000	0.000	0.000
400	A	399	GLY	0	0.040	0.016	7.098	-7.030	-7.030	0.000	0.000	0.000	0.000
401	A	400	HIS	0	-0.077	-0.023	8.351	-6.708	-6.708	0.000	0.000	0.000	0.000
402	A	401	VAL	0	0.000	-0.008	11.191	-2.353	-2.353	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.862	-0.923	14.473	55.526	55.526	0.000	0.000	0.000	0.000
404	A	403	GLY	0	0.001	0.005	13.306	-2.741	-2.741	0.000	0.000	0.000	0.000
405	A	404	GLY	0	0.058	0.020	10.946	2.388	2.388	0.000	0.000	0.000	0.000
406	A	405	ALA	0	0.014	0.019	11.927	2.085	2.085	0.000	0.000	0.000	0.000
407	A	406	ALA	0	-0.006	-0.009	15.028	-0.452	-0.452	0.000	0.000	0.000	0.000
408	A	407	GLY	0	0.076	0.031	10.980	0.068	0.068	0.000	0.000	0.000	0.000
409	A	408	ALA	0	0.010	0.028	11.101	3.391	3.391	0.000	0.000	0.000	0.000
410	A	409	LYS	1	0.942	0.966	12.059	-57.097	-57.097	0.000	0.000	0.000	0.000
411	A	410	SER	0	-0.062	-0.039	11.714	-0.791	-0.791	0.000	0.000	0.000	0.000
412	A	411	LEU	0	0.046	0.004	7.720	-0.879	-0.879	0.000	0.000	0.000	0.000
413	A	412	ARG	1	0.795	0.869	11.652	-68.704	-68.704	0.000	0.000	0.000	0.000
414	A	413	GLN	0	-0.024	-0.031	14.895	-1.630	-1.630	0.000	0.000	0.000	0.000
415	A	414	ALA	0	0.032	0.022	13.109	-2.576	-2.576	0.000	0.000	0.000	0.000
416	A	415	GLU	-1	-0.847	-0.906	14.363	63.438	63.438	0.000	0.000	0.000	0.000
417	A	416	GLN	0	-0.006	-0.015	16.013	-3.687	-3.687	0.000	0.000	0.000	0.000
418	A	417	CYS	0	-0.006	0.007	18.287	-2.902	-2.902	0.000	0.000	0.000	0.000
419	A	418	TRP	0	-0.025	-0.006	17.711	-1.434	-1.434	0.000	0.000	0.000	0.000
420	A	419	LYS	1	0.892	0.952	19.560	-61.313	-61.313	0.000	0.000	0.000	0.000
421	A	420	GLN	0	-0.073	-0.044	21.505	-2.191	-2.191	0.000	0.000	0.000	0.000
422	A	421	GLY	0	-0.014	0.017	22.850	-2.049	-2.049	0.000	0.000	0.000	0.000
423	A	422	ALA	0	-0.040	-0.013	23.264	-1.858	-1.858	0.000	0.000	0.000	0.000
424	A	423	ASP	-1	-0.836	-0.936	22.661	51.040	51.040	0.000	0.000	0.000	0.000
425	A	424	PRO	0	0.061	0.019	18.503	-0.625	-0.625	0.000	0.000	0.000	0.000
426	A	425	VAL	0	-0.023	-0.012	20.600	0.205	0.205	0.000	0.000	0.000	0.000
427	A	426	GLU	-1	-0.860	-0.924	22.575	40.498	40.498	0.000	0.000	0.000	0.000
428	A	427	PHE	0	-0.016	-0.012	18.947	-0.937	-0.937	0.000	0.000	0.000	0.000
429	A	428	ALA	0	-0.037	-0.022	20.426	0.011	0.011	0.000	0.000	0.000	0.000
430	A	429	LYS	1	0.815	0.909	21.764	-41.327	-41.327	0.000	0.000	0.000	0.000
431	A	430	ASP	-1	-0.916	-0.940	24.859	41.504	41.504	0.000	0.000	0.000	0.000
432	A	431	HIS	1	0.791	0.896	20.296	-50.354	-50.354	0.000	0.000	0.000	0.000
433	A	432	ARG	1	1.043	1.026	20.497	-47.833	-47.833	0.000	0.000	0.000	0.000
434	A	433	GLU	-1	-0.856	-0.931	16.232	56.530	56.530	0.000	0.000	0.000	0.000
435	A	434	PHE	0	0.001	0.000	14.640	3.586	3.586	0.000	0.000	0.000	0.000
436	A	435	ALA	0	0.022	0.007	16.549	2.048	2.048	0.000	0.000	0.000	0.000
437	A	436	ARG	1	0.733	0.848	17.149	-56.252	-56.252	0.000	0.000	0.000	0.000
438	A	437	ALA	0	0.024	0.021	12.684	2.129	2.129	0.000	0.000	0.000	0.000
439	A	438	PHE	0	-0.024	-0.019	13.943	3.276	3.276	0.000	0.000	0.000	0.000
440	A	439	GLU	-1	-0.934	-0.972	16.482	53.886	53.886	0.000	0.000	0.000	0.000
441	A	440	SER	0	-0.032	0.007	11.783	-0.439	-0.439	0.000	0.000	0.000	0.000
442	A	441	PHE	0	-0.007	0.002	8.150	3.914	3.914	0.000	0.000	0.000	0.000
443	A	442	PRO	0	0.040	0.024	12.787	-1.030	-1.030	0.000	0.000	0.000	0.000
444	A	443	GLN	0	0.019	0.001	13.701	1.200	1.200	0.000	0.000	0.000	0.000
445	A	444	ASP	-1	-0.800	-0.894	10.028	97.941	97.941	0.000	0.000	0.000	0.000
446	A	445	ALA	0	0.004	0.000	13.697	-2.041	-2.041	0.000	0.000	0.000	0.000
447	A	446	ASP	-1	-0.911	-0.944	16.646	54.044	54.044	0.000	0.000	0.000	0.000
448	A	447	LYS	1	0.899	0.943	14.185	-76.738	-76.738	0.000	0.000	0.000	0.000
449	A	448	LEU	0	-0.038	-0.002	13.181	-1.530	-1.530	0.000	0.000	0.000	0.000
450	A	449	TYR	0	-0.025	-0.018	15.807	-3.466	-3.466	0.000	0.000	0.000	0.000
451	A	450	PRO	0	0.049	0.020	20.497	-1.358	-1.358	0.000	0.000	0.000	0.000
452	A	451	ASN	0	-0.090	-0.047	23.071	-1.837	-1.837	0.000	0.000	0.000	0.000
453	A	452	TRP	0	0.046	0.005	19.710	-1.855	-1.855	0.000	0.000	0.000	0.000
454	A	453	ARG	1	0.918	0.962	20.549	-53.159	-53.159	0.000	0.000	0.000	0.000
455	A	454	ALA	0	-0.043	-0.011	25.067	-0.984	-0.984	0.000	0.000	0.000	0.000
456	A	455	LYS	1	0.961	0.996	24.901	-46.644	-46.644	0.000	0.000	0.000	0.000
457	B	1	MET	0	0.001	-0.012	10.996	0.825	0.825	0.000	0.000	0.000	0.000
458	B	2	ASP	-1	-0.821	-0.875	12.977	65.108	65.108	0.000	0.000	0.000	0.000
459	B	3	GLN	0	-0.005	-0.010	9.190	-3.301	-3.301	0.000	0.000	0.000	0.000
460	B	4	SER	0	-0.008	-0.052	14.804	-0.343	-0.343	0.000	0.000	0.000	0.000
461	B	5	ASN	0	-0.033	-0.026	18.180	-2.951	-2.951	0.000	0.000	0.000	0.000
462	B	6	ARG	1	0.790	0.896	11.092	-83.382	-83.382	0.000	0.000	0.000	0.000
463	B	7	TYR	0	-0.018	-0.021	11.161	0.779	0.779	0.000	0.000	0.000	0.000
464	B	8	ALA	0	0.002	0.007	16.660	0.139	0.139	0.000	0.000	0.000	0.000
465	B	9	ASN	0	0.004	-0.003	20.081	-2.572	-2.572	0.000	0.000	0.000	0.000
466	B	10	LEU	0	0.012	0.002	23.417	-0.701	-0.701	0.000	0.000	0.000	0.000
467	B	11	ASN	0	-0.032	-0.002	26.118	-2.003	-2.003	0.000	0.000	0.000	0.000
468	B	12	LEU	0	-0.058	-0.015	23.994	-1.474	-1.474	0.000	0.000	0.000	0.000
469	B	13	LYS	1	1.010	1.007	28.168	-35.671	-35.671	0.000	0.000	0.000	0.000
470	B	14	GLU	-1	-0.713	-0.852	27.437	43.660	43.660	0.000	0.000	0.000	0.000
471	B	15	SER	0	0.012	-0.007	29.074	0.171	0.171	0.000	0.000	0.000	0.000
472	B	16	GLU	-1	-0.955	-0.982	31.327	36.521	36.521	0.000	0.000	0.000	0.000
473	B	17	LEU	0	-0.014	0.002	24.907	0.141	0.141	0.000	0.000	0.000	0.000
474	B	18	ILE	0	-0.035	-0.013	28.086	0.442	0.442	0.000	0.000	0.000	0.000
475	B	19	ALA	0	-0.040	-0.018	29.608	-0.274	-0.274	0.000	0.000	0.000	0.000
476	B	20	GLY	0	-0.003	0.008	29.627	-0.583	-0.583	0.000	0.000	0.000	0.000
477	B	21	GLY	0	-0.017	-0.010	28.433	-0.163	-0.163	0.000	0.000	0.000	0.000
478	B	22	ARG	1	0.800	0.883	24.285	-45.397	-45.397	0.000	0.000	0.000	0.000
479	B	23	HIS	0	0.050	0.016	21.451	0.607	0.607	0.000	0.000	0.000	0.000
480	B	24	VAL	0	0.002	0.011	19.176	-2.040	-2.040	0.000	0.000	0.000	0.000
481	B	25	LEU	0	-0.043	0.007	20.677	1.992	1.992	0.000	0.000	0.000	0.000
482	B	26	CYS	0	-0.030	-0.006	16.916	-0.841	-0.841	0.000	0.000	0.000	0.000
483	B	27	ALA	0	0.038	0.032	20.081	0.557	0.557	0.000	0.000	0.000	0.000
484	B	28	TYR	0	0.014	-0.014	14.824	1.450	1.450	0.000	0.000	0.000	0.000
485	B	29	ILE	0	0.005	0.009	19.450	-1.779	-1.779	0.000	0.000	0.000	0.000
486	B	30	MET	0	-0.048	-0.019	15.881	2.469	2.469	0.000	0.000	0.000	0.000
487	B	31	LYS	1	1.002	0.993	18.236	-58.390	-58.390	0.000	0.000	0.000	0.000
488	B	32	PRO	0	0.024	0.005	16.840	2.870	2.870	0.000	0.000	0.000	0.000
489	B	33	LYS	1	0.809	0.923	12.105	-89.281	-89.281	0.000	0.000	0.000	0.000
490	B	34	ALA	0	-0.012	-0.011	17.273	-1.123	-1.123	0.000	0.000	0.000	0.000
491	B	35	GLY	0	-0.010	-0.010	18.667	1.601	1.601	0.000	0.000	0.000	0.000
492	B	36	PHE	0	-0.002	0.000	12.449	2.986	2.986	0.000	0.000	0.000	0.000
493	B	37	GLY	0	0.021	0.022	15.617	-3.373	-3.373	0.000	0.000	0.000	0.000
494	B	38	ASN	0	0.041	0.018	17.238	1.170	1.170	0.000	0.000	0.000	0.000
495	B	39	PHE	0	0.076	0.035	18.629	3.761	3.761	0.000	0.000	0.000	0.000
496	B	40	ILE	0	0.043	0.015	19.118	2.487	2.487	0.000	0.000	0.000	0.000
497	B	41	GLN	0	-0.002	0.006	16.271	2.824	2.824	0.000	0.000	0.000	0.000
498	B	42	THR	0	-0.019	-0.016	14.410	5.469	5.469	0.000	0.000	0.000	0.000
499	B	43	ALA	0	0.005	-0.011	14.315	4.869	4.869	0.000	0.000	0.000	0.000
500	B	44	ALA	0	-0.011	0.002	15.410	1.998	1.998	0.000	0.000	0.000	0.000
501	B	45	HIS	1	0.763	0.859	6.914	-113.778	-113.778	0.000	0.000	0.000	0.000
502	B	46	PHE	0	0.035	0.000	10.648	8.727	8.727	0.000	0.000	0.000	0.000
503	B	47	ALA	0	0.034	0.017	10.976	4.335	4.335	0.000	0.000	0.000	0.000
504	B	48	ALA	0	-0.004	0.012	9.892	1.414	1.414	0.000	0.000	0.000	0.000
505	B	49	GLU	-1	-0.792	-0.900	5.292	174.686	174.686	0.000	0.000	0.000	0.000
506	B	50	SER	0	-0.032	0.000	7.329	5.424	5.424	0.000	0.000	0.000	0.000
507	B	51	SER	0	-0.013	-0.018	10.077	-7.204	-7.204	0.000	0.000	0.000	0.000
508	B	52	THR	0	-0.025	-0.044	10.188	4.619	4.619	0.000	0.000	0.000	0.000
509	B	53	GLY	0	-0.005	0.008	8.076	1.359	1.359	0.000	0.000	0.000	0.000
513	B	57	GLU	-1	-0.931	-0.967	6.744	80.245	80.245	0.000	0.000	0.000	0.000
514	B	58	VAL	0	-0.001	-0.005	5.706	3.134	3.134	0.000	0.000	0.000	0.000
515	B	59	SER	0	-0.001	-0.007	8.821	-6.515	-6.515	0.000	0.000	0.000	0.000
516	B	60	THR	0	-0.038	-0.065	9.533	-4.381	-4.381	0.000	0.000	0.000	0.000
517	B	61	THR	0	-0.041	-0.015	10.387	-0.402	-0.402	0.000	0.000	0.000	0.000
518	B	62	ASP	-1	-0.864	-0.919	12.718	60.704	60.704	0.000	0.000	0.000	0.000
519	B	63	ASP	-1	-0.859	-0.964	16.294	55.430	55.430	0.000	0.000	0.000	0.000
520	B	64	PHE	0	-0.078	-0.031	17.951	-1.465	-1.465	0.000	0.000	0.000	0.000
521	B	65	THR	0	-0.020	-0.029	12.299	1.767	1.767	0.000	0.000	0.000	0.000
522	B	66	ARG	1	0.926	0.967	15.062	-63.190	-63.190	0.000	0.000	0.000	0.000
523	B	67	GLY	0	-0.039	0.003	16.733	-0.970	-0.970	0.000	0.000	0.000	0.000
524	B	68	VAL	0	-0.059	-0.025	15.167	-1.761	-1.761	0.000	0.000	0.000	0.000
525	B	69	ASP	-1	-0.699	-0.797	14.420	77.892	77.892	0.000	0.000	0.000	0.000
526	B	70	ALA	0	-0.024	-0.012	14.727	-3.785	-3.785	0.000	0.000	0.000	0.000
527	B	71	LEU	0	-0.034	-0.013	16.522	1.328	1.328	0.000	0.000	0.000	0.000
528	B	72	VAL	0	0.008	-0.003	17.561	-1.571	-1.571	0.000	0.000	0.000	0.000
529	B	73	TYR	0	-0.032	-0.038	20.016	-0.687	-0.687	0.000	0.000	0.000	0.000
530	B	74	GLU	-1	-0.891	-0.956	23.127	41.359	41.359	0.000	0.000	0.000	0.000
531	B	75	VAL	0	-0.048	-0.025	21.772	2.423	2.423	0.000	0.000	0.000	0.000
532	B	76	ASP	-1	-0.812	-0.910	24.467	40.123	40.123	0.000	0.000	0.000	0.000
533	B	77	GLU	-1	-0.933	-0.967	24.206	50.001	50.001	0.000	0.000	0.000	0.000
534	B	78	ALA	0	-0.041	-0.011	25.571	0.403	0.403	0.000	0.000	0.000	0.000
535	B	79	ASN	0	-0.074	-0.043	27.598	-0.823	-0.823	0.000	0.000	0.000	0.000
536	B	80	SER	0	-0.055	-0.022	22.511	1.231	1.231	0.000	0.000	0.000	0.000
537	B	81	LEU	0	0.006	0.020	22.222	2.439	2.439	0.000	0.000	0.000	0.000
538	B	82	MET	0	-0.023	-0.005	15.623	0.574	0.574	0.000	0.000	0.000	0.000
539	B	83	LYS	1	0.842	0.932	20.524	-43.657	-43.657	0.000	0.000	0.000	0.000
540	B	84	ILE	0	-0.005	-0.009	15.243	0.400	0.400	0.000	0.000	0.000	0.000
541	B	85	ALA	0	-0.012	-0.006	19.223	-1.243	-1.243	0.000	0.000	0.000	0.000
542	B	86	TYR	0	0.016	-0.021	13.486	3.171	3.171	0.000	0.000	0.000	0.000
543	B	87	PRO	0	0.024	0.031	17.505	-2.775	-2.775	0.000	0.000	0.000	0.000
544	B	88	ILE	0	0.005	-0.008	18.454	2.250	2.250	0.000	0.000	0.000	0.000
545	B	89	GLU	-1	-0.866	-0.934	19.169	52.893	52.893	0.000	0.000	0.000	0.000
546	B	90	LEU	0	-0.036	-0.011	13.428	1.554	1.554	0.000	0.000	0.000	0.000
547	B	91	PHE	0	-0.015	0.016	14.566	2.937	2.937	0.000	0.000	0.000	0.000
548	B	92	ASP	-1	-0.740	-0.876	14.154	63.684	63.684	0.000	0.000	0.000	0.000
549	B	93	ARG	1	0.815	0.897	16.168	-56.007	-56.007	0.000	0.000	0.000	0.000
550	B	94	ASN	0	-0.007	0.001	19.269	3.313	3.313	0.000	0.000	0.000	0.000
551	B	95	VAL	0	-0.041	-0.042	19.878	-1.643	-1.643	0.000	0.000	0.000	0.000
552	B	96	ILE	0	-0.074	-0.024	22.480	-1.974	-1.974	0.000	0.000	0.000	0.000
553	B	97	ASP	-1	-0.788	-0.906	24.930	42.907	42.907	0.000	0.000	0.000	0.000
554	B	98	GLY	0	-0.029	-0.011	24.092	-1.041	-1.041	0.000	0.000	0.000	0.000
555	B	99	ARG	1	0.834	0.928	24.423	-40.023	-40.023	0.000	0.000	0.000	0.000
556	B	100	ALA	0	-0.025	-0.014	20.882	1.948	1.948	0.000	0.000	0.000	0.000
557	B	101	MET	0	-0.031	0.016	16.256	0.276	0.276	0.000	0.000	0.000	0.000
558	B	102	ILE	0	-0.010	-0.023	17.379	1.989	1.989	0.000	0.000	0.000	0.000
559	B	103	ALA	0	0.032	0.010	14.040	3.033	3.033	0.000	0.000	0.000	0.000
560	B	104	SER	0	0.023	0.033	12.669	4.053	4.053	0.000	0.000	0.000	0.000
561	B	105	PHE	0	0.011	-0.008	12.937	3.721	3.721	0.000	0.000	0.000	0.000
562	B	106	LEU	0	-0.007	0.013	12.571	1.627	1.627	0.000	0.000	0.000	0.000
563	B	107	THR	0	-0.007	0.005	7.591	2.529	2.529	0.000	0.000	0.000	0.000
564	B	108	LEU	0	-0.033	-0.014	8.434	8.254	8.254	0.000	0.000	0.000	0.000
565	B	109	THR	0	-0.052	-0.052	10.733	1.970	1.970	0.000	0.000	0.000	0.000
566	B	110	ILE	0	-0.069	-0.022	11.404	-2.070	-2.070	0.000	0.000	0.000	0.000
567	B	111	GLY	0	0.111	0.057	7.434	0.340	0.340	0.000	0.000	0.000	0.000
570	B	114	GLN	0	0.012	-0.001	8.084	-9.387	-9.387	0.000	0.000	0.000	0.000
571	B	115	GLY	0	-0.004	-0.005	5.576	-5.370	-5.370	0.000	0.000	0.000	0.000
572	B	116	MET	0	-0.073	-0.005	6.232	7.434	7.434	0.000	0.000	0.000	0.000
573	B	117	GLY	0	0.068	0.038	8.463	-7.703	-7.703	0.000	0.000	0.000	0.000
574	B	118	ASP	-1	-0.843	-0.918	9.891	92.144	92.144	0.000	0.000	0.000	0.000
575	B	119	VAL	0	-0.010	-0.010	12.072	-7.534	-7.534	0.000	0.000	0.000	0.000
576	B	120	GLU	-1	-0.953	-0.969	12.714	63.011	63.011	0.000	0.000	0.000	0.000
577	B	121	TYR	0	-0.026	-0.021	14.262	0.032	0.032	0.000	0.000	0.000	0.000
578	B	122	ALA	0	0.021	0.003	13.874	-1.746	-1.746	0.000	0.000	0.000	0.000
579	B	123	LYS	1	0.839	0.961	15.019	-52.290	-52.290	0.000	0.000	0.000	0.000
580	B	124	MET	0	-0.013	0.006	15.769	-3.640	-3.640	0.000	0.000	0.000	0.000
581	B	125	TYR	0	-0.017	-0.031	18.506	-1.027	-1.027	0.000	0.000	0.000	0.000
582	B	126	ASP	-1	-0.743	-0.896	21.710	43.170	43.170	0.000	0.000	0.000	0.000
583	B	127	PHE	0	-0.003	-0.014	20.217	2.469	2.469	0.000	0.000	0.000	0.000
584	B	128	TYR	0	0.014	0.017	22.258	-2.533	-2.533	0.000	0.000	0.000	0.000
585	B	129	VAL	0	0.017	0.010	23.214	2.191	2.191	0.000	0.000	0.000	0.000
586	B	130	PRO	0	0.024	0.032	24.176	-1.974	-1.974	0.000	0.000	0.000	0.000
587	B	131	PRO	0	0.106	0.028	27.085	0.696	0.696	0.000	0.000	0.000	0.000
588	B	132	ALA	0	-0.057	-0.033	27.105	-0.046	-0.046	0.000	0.000	0.000	0.000
589	B	133	TYR	0	0.013	0.001	18.737	0.459	0.459	0.000	0.000	0.000	0.000
590	B	134	LEU	0	0.039	0.019	24.885	0.659	0.659	0.000	0.000	0.000	0.000
591	B	135	LYS	1	0.933	0.967	26.828	-39.396	-39.396	0.000	0.000	0.000	0.000
592	B	136	LEU	0	-0.096	-0.044	23.794	-0.884	-0.884	0.000	0.000	0.000	0.000
593	B	137	PHE	0	0.025	0.015	20.351	1.104	1.104	0.000	0.000	0.000	0.000
594	B	138	ASP	-1	-0.843	-0.906	25.678	41.730	41.730	0.000	0.000	0.000	0.000
595	B	139	GLY	0	0.031	0.024	27.430	-1.544	-1.544	0.000	0.000	0.000	0.000
596	B	140	PRO	0	-0.019	0.001	29.367	-0.131	-0.131	0.000	0.000	0.000	0.000
597	B	141	SER	0	-0.038	-0.034	31.686	-0.337	-0.337	0.000	0.000	0.000	0.000
598	B	142	THR	0	-0.031	0.001	34.379	-1.353	-1.353	0.000	0.000	0.000	0.000
599	B	143	THR	0	-0.004	-0.001	35.051	0.555	0.555	0.000	0.000	0.000	0.000
600	B	144	ILE	0	0.081	0.030	37.310	-0.367	-0.367	0.000	0.000	0.000	0.000
601	B	145	LYS	1	0.962	0.988	39.602	-29.223	-29.223	0.000	0.000	0.000	0.000
602	B	146	ASP	-1	-0.843	-0.930	39.798	28.842	28.842	0.000	0.000	0.000	0.000
603	B	147	LEU	0	0.036	0.027	38.226	-0.420	-0.420	0.000	0.000	0.000	0.000
604	B	148	TRP	0	-0.016	-0.006	42.502	-0.542	-0.542	0.000	0.000	0.000	0.000
605	B	149	ARG	1	0.852	0.916	43.512	-27.516	-27.516	0.000	0.000	0.000	0.000
606	B	150	VAL	0	-0.012	0.011	44.107	-0.612	-0.612	0.000	0.000	0.000	0.000
607	B	151	LEU	0	-0.047	-0.025	44.679	-0.424	-0.424	0.000	0.000	0.000	0.000
608	B	152	GLY	0	-0.001	0.017	48.228	-0.484	-0.484	0.000	0.000	0.000	0.000
609	B	153	ARG	1	0.783	0.904	46.737	-25.731	-25.731	0.000	0.000	0.000	0.000
610	B	154	PRO	0	0.012	-0.002	49.665	0.118	0.118	0.000	0.000	0.000	0.000
611	B	155	VAL	0	0.002	-0.007	46.201	0.474	0.474	0.000	0.000	0.000	0.000
612	B	156	ILE	0	-0.015	-0.014	45.343	0.648	0.648	0.000	0.000	0.000	0.000
613	B	157	ASN	0	-0.012	-0.008	45.400	0.023	0.023	0.000	0.000	0.000	0.000
614	B	158	GLY	0	0.051	0.026	45.874	-0.527	-0.527	0.000	0.000	0.000	0.000
615	B	159	GLY	0	-0.007	-0.002	46.053	-0.434	-0.434	0.000	0.000	0.000	0.000
616	B	160	PHE	0	0.037	0.013	41.586	0.513	0.513	0.000	0.000	0.000	0.000
617	B	161	ILE	0	-0.031	-0.010	40.948	-0.593	-0.593	0.000	0.000	0.000	0.000
618	B	162	VAL	0	-0.012	0.003	42.174	0.550	0.550	0.000	0.000	0.000	0.000
619	B	163	GLY	0	0.075	0.022	40.387	-0.136	-0.136	0.000	0.000	0.000	0.000
620	B	164	THR	0	-0.061	-0.048	39.861	-0.061	-0.061	0.000	0.000	0.000	0.000
621	B	165	ILE	0	0.026	0.009	34.511	0.319	0.319	0.000	0.000	0.000	0.000
622	B	166	ILE	0	0.005	0.001	37.669	-0.611	-0.611	0.000	0.000	0.000	0.000
623	B	167	LYS	1	0.867	0.923	34.296	-32.271	-32.271	0.000	0.000	0.000	0.000
624	B	168	PRO	0	-0.004	0.009	38.348	-0.821	-0.821	0.000	0.000	0.000	0.000
625	B	169	LYS	1	0.782	0.877	30.194	-36.398	-36.398	0.000	0.000	0.000	0.000
626	B	170	LEU	0	-0.032	-0.019	30.750	0.299	0.299	0.000	0.000	0.000	0.000
627	B	171	GLY	0	0.054	0.017	35.296	-0.306	-0.306	0.000	0.000	0.000	0.000
628	B	172	LEU	0	-0.035	0.007	38.422	-0.717	-0.717	0.000	0.000	0.000	0.000
629	B	173	ARG	1	0.944	0.976	39.891	-25.929	-25.929	0.000	0.000	0.000	0.000
630	B	174	PRO	0	0.051	0.013	41.560	-0.246	-0.246	0.000	0.000	0.000	0.000
631	B	175	GLN	0	0.018	0.011	43.025	0.045	0.045	0.000	0.000	0.000	0.000
632	B	176	PRO	0	-0.015	-0.024	44.593	-0.228	-0.228	0.000	0.000	0.000	0.000
633	B	177	PHE	0	0.044	0.036	37.693	-0.163	-0.163	0.000	0.000	0.000	0.000
634	B	178	ALA	0	0.030	0.012	43.008	0.009	0.009	0.000	0.000	0.000	0.000
635	B	179	ASN	0	-0.038	-0.029	45.213	-0.392	-0.392	0.000	0.000	0.000	0.000
636	B	180	ALA	0	0.068	0.046	43.827	-0.327	-0.327	0.000	0.000	0.000	0.000
637	B	181	CYS	0	-0.043	-0.009	42.609	0.199	0.199	0.000	0.000	0.000	0.000
638	B	182	TYR	0	-0.033	-0.018	44.960	-0.334	-0.334	0.000	0.000	0.000	0.000
639	B	183	ASP	-1	-0.894	-0.955	48.306	23.427	23.427	0.000	0.000	0.000	0.000
640	B	184	PHE	0	-0.033	-0.010	43.861	-0.342	-0.342	0.000	0.000	0.000	0.000
641	B	185	TRP	0	0.058	0.009	42.939	-0.343	-0.343	0.000	0.000	0.000	0.000
642	B	186	LEU	0	-0.065	-0.027	48.076	-0.406	-0.406	0.000	0.000	0.000	0.000
643	B	187	GLY	0	-0.076	-0.038	49.950	-0.486	-0.486	0.000	0.000	0.000	0.000
644	B	188	GLY	0	-0.029	-0.006	46.515	0.027	0.027	0.000	0.000	0.000	0.000
645	B	189	ASP	-1	-0.776	-0.875	44.618	25.176	25.176	0.000	0.000	0.000	0.000
646	B	190	PHE	0	-0.003	-0.012	36.218	0.024	0.024	0.000	0.000	0.000	0.000
647	B	191	ILE	0	-0.008	0.011	39.412	-0.117	-0.117	0.000	0.000	0.000	0.000
648	B	192	KCX	-1	-0.516	-0.818	31.943	36.042	36.042	0.000	0.000	0.000	0.000
649	B	193	ASN	0	0.036	-0.009	33.275	-0.391	-0.391	0.000	0.000	0.000	0.000
650	B	194	ASP	0	0.211	0.051	33.110	0.512	0.512	0.000	0.000	0.000	0.000
651	B	195	GLU	0	0.146	-0.045	27.573	-0.263	-0.263	0.000	0.000	0.000	0.000
652	B	501	merge:B:AS	-1	-1.793	-1.067	27.117	36.210	36.210	0.000	0.000	0.000	0.000
653	B	196	PRO	0	-0.051	0.008	27.900	0.578	0.578	0.000	0.000	0.000	0.000
654	B	197	GLN	0	-0.074	-0.016	29.026	-0.280	-0.280	0.000	0.000	0.000	0.000
655	B	198	GLY	0	0.045	0.021	31.305	0.568	0.568	0.000	0.000	0.000	0.000
656	B	199	ASN	0	-0.044	0.001	31.717	-2.243	-2.243	0.000	0.000	0.000	0.000
657	B	200	GLN	0	0.023	0.019	30.579	-0.643	-0.643	0.000	0.000	0.000	0.000
658	B	201	VAL	0	-0.002	-0.009	33.904	-0.776	-0.776	0.000	0.000	0.000	0.000
659	B	202	PHE	0	-0.025	-0.012	34.911	-0.926	-0.926	0.000	0.000	0.000	0.000
660	B	203	ALA	0	-0.041	-0.043	37.220	-0.946	-0.946	0.000	0.000	0.000	0.000
661	B	204	PRO	0	0.027	0.037	37.111	0.609	0.609	0.000	0.000	0.000	0.000
662	B	205	PHE	0	0.092	0.024	34.460	-0.739	-0.739	0.000	0.000	0.000	0.000
663	B	206	LYS	1	0.887	0.951	36.809	-30.660	-30.660	0.000	0.000	0.000	0.000
664	B	207	ASP	-1	-0.899	-0.956	39.779	26.792	26.792	0.000	0.000	0.000	0.000
665	B	208	THR	0	-0.016	-0.012	38.711	-0.809	-0.809	0.000	0.000	0.000	0.000
666	B	209	VAL	0	0.011	0.013	38.064	-0.484	-0.484	0.000	0.000	0.000	0.000
667	B	210	ARG	1	0.928	0.966	40.825	-27.427	-27.427	0.000	0.000	0.000	0.000
668	B	211	ALA	0	0.005	0.012	44.115	-0.587	-0.587	0.000	0.000	0.000	0.000
669	B	212	VAL	0	0.016	0.001	40.844	-0.543	-0.543	0.000	0.000	0.000	0.000
670	B	213	ALA	0	0.012	0.010	44.082	-0.358	-0.358	0.000	0.000	0.000	0.000
671	B	214	ASP	-1	-0.919	-0.947	45.666	22.992	22.992	0.000	0.000	0.000	0.000
672	B	215	ALA	0	-0.012	-0.008	46.357	-0.510	-0.510	0.000	0.000	0.000	0.000
673	B	216	MET	0	-0.012	0.013	43.330	-0.366	-0.366	0.000	0.000	0.000	0.000
674	B	217	ARG	1	0.958	0.980	47.791	-24.637	-24.637	0.000	0.000	0.000	0.000
675	B	218	ARG	1	0.904	0.954	49.995	-23.759	-23.759	0.000	0.000	0.000	0.000
676	B	219	ALA	0	0.013	-0.004	49.680	-0.422	-0.422	0.000	0.000	0.000	0.000
677	B	220	GLN	0	-0.020	-0.012	48.564	0.139	0.139	0.000	0.000	0.000	0.000
678	B	221	ASP	-1	-0.896	-0.933	52.416	21.647	21.647	0.000	0.000	0.000	0.000
679	B	222	LYS	1	0.834	0.929	54.944	-20.981	-20.981	0.000	0.000	0.000	0.000
680	B	223	THR	0	-0.068	-0.057	52.740	-0.242	-0.242	0.000	0.000	0.000	0.000
681	B	224	GLY	0	-0.003	0.012	55.502	-0.213	-0.213	0.000	0.000	0.000	0.000
682	B	225	GLU	-1	-0.972	-0.979	51.504	23.030	23.030	0.000	0.000	0.000	0.000
683	B	226	ALA	0	0.006	-0.002	48.284	0.144	0.144	0.000	0.000	0.000	0.000
684	B	227	LYS	1	0.820	0.923	46.258	-24.027	-24.027	0.000	0.000	0.000	0.000
685	B	228	LEU	0	-0.004	-0.014	41.289	0.205	0.205	0.000	0.000	0.000	0.000
686	B	229	PHE	0	-0.004	-0.023	37.080	-0.291	-0.291	0.000	0.000	0.000	0.000
687	B	230	SER	0	-0.046	-0.018	33.858	0.365	0.365	0.000	0.000	0.000	0.000
688	B	231	PHE	0	0.042	0.008	34.810	0.043	0.043	0.000	0.000	0.000	0.000
689	B	232	ASN	0	0.038	0.034	28.395	1.607	1.607	0.000	0.000	0.000	0.000
690	B	233	ILE	0	-0.058	-0.029	28.903	-0.695	-0.695	0.000	0.000	0.000	0.000
691	B	234	THR	0	0.014	-0.002	23.801	1.261	1.261	0.000	0.000	0.000	0.000
692	B	235	ALA	0	-0.009	-0.022	24.611	-0.912	-0.912	0.000	0.000	0.000	0.000
693	B	236	ASP	-1	-0.793	-0.889	20.169	53.557	53.557	0.000	0.000	0.000	0.000
694	B	237	ASP	-1	-0.806	-0.917	21.608	45.159	45.159	0.000	0.000	0.000	0.000
695	B	238	HIS	0	0.057	0.003	23.766	-2.308	-2.308	0.000	0.000	0.000	0.000
696	B	239	TYR	0	0.073	0.022	25.302	-0.648	-0.648	0.000	0.000	0.000	0.000
697	B	240	GLU	-1	-0.733	-0.838	27.224	35.596	35.596	0.000	0.000	0.000	0.000
698	B	241	MET	0	-0.052	-0.017	25.268	-0.524	-0.524	0.000	0.000	0.000	0.000
699	B	242	LEU	0	-0.025	-0.003	28.862	-1.065	-1.065	0.000	0.000	0.000	0.000
700	B	243	ALA	0	0.040	0.028	31.480	-1.225	-1.225	0.000	0.000	0.000	0.000
701	B	244	ARG	1	0.735	0.845	29.688	-38.827	-38.827	0.000	0.000	0.000	0.000
702	B	245	GLY	0	0.042	0.014	32.932	-0.935	-0.935	0.000	0.000	0.000	0.000
703	B	246	GLU	-1	-0.908	-0.976	34.469	32.425	32.425	0.000	0.000	0.000	0.000
704	B	247	PHE	0	0.017	0.008	36.893	-1.075	-1.075	0.000	0.000	0.000	0.000
705	B	248	ILE	0	-0.016	0.018	35.178	-0.970	-0.970	0.000	0.000	0.000	0.000
706	B	249	LEU	0	-0.008	-0.005	37.419	-0.776	-0.776	0.000	0.000	0.000	0.000
707	B	250	GLU	-1	-0.967	-0.971	40.591	26.920	26.920	0.000	0.000	0.000	0.000
708	B	251	THR	0	-0.096	-0.077	41.824	-0.826	-0.826	0.000	0.000	0.000	0.000
709	B	252	PHE	0	-0.060	-0.049	41.329	-0.649	-0.649	0.000	0.000	0.000	0.000
710	B	253	ALA	0	0.022	0.031	44.775	-0.596	-0.596	0.000	0.000	0.000	0.000
711	B	254	ASP	-1	-0.946	-0.970	46.173	24.367	24.367	0.000	0.000	0.000	0.000
712	B	255	ASN	0	0.002	-0.005	46.096	-0.179	-0.179	0.000	0.000	0.000	0.000
713	B	256	ALA	0	0.024	0.011	42.290	0.578	0.578	0.000	0.000	0.000	0.000
714	B	257	ASP	-1	-0.872	-0.939	41.515	27.161	27.161	0.000	0.000	0.000	0.000
715	B	258	HIS	1	0.798	0.895	42.674	-25.749	-25.749	0.000	0.000	0.000	0.000
716	B	259	ILE	0	-0.012	-0.001	37.312	0.230	0.230	0.000	0.000	0.000	0.000
717	B	260	ALA	0	-0.035	-0.014	35.208	0.249	0.249	0.000	0.000	0.000	0.000
718	B	261	PHE	0	-0.014	-0.014	31.543	-0.212	-0.212	0.000	0.000	0.000	0.000
719	B	262	LEU	0	-0.001	0.001	28.506	0.606	0.606	0.000	0.000	0.000	0.000
720	B	263	VAL	0	0.002	-0.013	24.090	0.254	0.254	0.000	0.000	0.000	0.000
721	B	264	ASP	-1	-0.810	-0.925	23.299	42.913	42.913	0.000	0.000	0.000	0.000
722	B	265	GLY	0	-0.017	-0.023	21.953	1.896	1.896	0.000	0.000	0.000	0.000
723	B	266	TYR	0	-0.068	-0.016	15.681	2.100	2.100	0.000	0.000	0.000	0.000
724	B	267	VAL	0	-0.010	-0.007	17.323	3.062	3.062	0.000	0.000	0.000	0.000
725	B	268	ALA	0	0.008	0.001	17.478	2.154	2.154	0.000	0.000	0.000	0.000
726	B	269	GLY	0	0.021	0.012	17.063	2.043	2.043	0.000	0.000	0.000	0.000
727	B	270	PRO	0	0.036	0.005	16.335	-3.149	-3.149	0.000	0.000	0.000	0.000
728	B	271	ALA	0	0.008	0.018	18.185	-2.552	-2.552	0.000	0.000	0.000	0.000
729	B	272	ALA	0	0.022	0.009	19.881	-2.408	-2.408	0.000	0.000	0.000	0.000
730	B	273	VAL	0	-0.004	0.000	22.110	-2.385	-2.385	0.000	0.000	0.000	0.000
731	B	274	THR	0	0.034	0.013	22.071	-2.416	-2.416	0.000	0.000	0.000	0.000
732	B	275	THR	0	-0.024	-0.001	23.741	-1.576	-1.576	0.000	0.000	0.000	0.000
733	B	276	ALA	0	0.022	0.013	26.078	-1.540	-1.540	0.000	0.000	0.000	0.000
734	B	277	ARG	1	0.806	0.907	27.233	-40.013	-40.013	0.000	0.000	0.000	0.000
735	B	278	ARG	1	0.755	0.864	25.305	-45.300	-45.300	0.000	0.000	0.000	0.000
736	B	279	ALA	0	-0.019	0.012	29.653	-0.975	-0.975	0.000	0.000	0.000	0.000
737	B	280	PHE	0	-0.013	-0.013	31.499	-1.346	-1.346	0.000	0.000	0.000	0.000
738	B	281	PRO	0	0.043	0.043	33.283	-0.277	-0.277	0.000	0.000	0.000	0.000
739	B	282	LYS	1	0.918	0.969	34.238	-29.408	-29.408	0.000	0.000	0.000	0.000
740	B	283	GLN	0	-0.030	-0.015	35.141	-1.242	-1.242	0.000	0.000	0.000	0.000
741	B	284	TYR	0	-0.002	-0.008	34.060	1.045	1.045	0.000	0.000	0.000	0.000
742	B	285	LEU	0	0.014	0.013	27.472	-0.004	-0.004	0.000	0.000	0.000	0.000
743	B	286	HIS	0	0.002	-0.015	30.461	-0.369	-0.369	0.000	0.000	0.000	0.000
744	B	287	TYR	0	0.020	0.001	20.999	0.673	0.673	0.000	0.000	0.000	0.000
745	B	288	HIS	0	0.271	0.131	26.052	-1.313	-1.313	0.000	0.000	0.000	0.000
746	B	289	ARG	1	0.780	0.858	23.276	-40.119	-40.119	0.000	0.000	0.000	0.000
747	B	290	ALA	0	0.043	0.022	22.975	1.089	1.089	0.000	0.000	0.000	0.000
748	B	291	GLY	0	0.059	0.023	20.142	1.586	1.586	0.000	0.000	0.000	0.000
749	B	292	HIS	0	0.018	0.052	19.312	3.721	3.721	0.000	0.000	0.000	0.000
750	B	293	GLY	0	0.044	0.028	19.926	1.525	1.525	0.000	0.000	0.000	0.000
751	B	294	ALA	0	0.001	0.008	16.850	-0.072	-0.072	0.000	0.000	0.000	0.000
752	B	295	VAL	0	-0.050	-0.030	14.656	2.351	2.351	0.000	0.000	0.000	0.000
753	B	296	THR	0	-0.051	-0.061	17.835	-0.956	-0.956	0.000	0.000	0.000	0.000
754	B	297	SER	0	-0.012	-0.014	21.163	-1.337	-1.337	0.000	0.000	0.000	0.000
755	B	298	PRO	0	0.011	-0.015	22.279	2.108	2.108	0.000	0.000	0.000	0.000
756	B	299	GLN	0	0.017	0.020	21.689	1.832	1.832	0.000	0.000	0.000	0.000
757	B	300	SER	0	-0.024	0.002	17.498	1.984	1.984	0.000	0.000	0.000	0.000
758	B	301	LYS	1	0.930	0.957	18.608	-52.220	-52.220	0.000	0.000	0.000	0.000
759	B	302	ARG	1	0.814	0.893	10.299	-84.112	-84.112	0.000	0.000	0.000	0.000
760	B	303	GLY	0	0.049	0.022	14.087	-3.008	-3.008	0.000	0.000	0.000	0.000
761	B	304	TYR	0	0.022	-0.001	15.016	-1.313	-1.313	0.000	0.000	0.000	0.000
762	B	305	THR	0	0.033	0.022	18.217	-1.020	-1.020	0.000	0.000	0.000	0.000
763	B	306	ALA	0	0.086	0.026	21.793	0.866	0.866	0.000	0.000	0.000	0.000
764	B	307	PHE	0	0.010	0.007	24.035	-0.570	-0.570	0.000	0.000	0.000	0.000
765	B	308	VAL	0	0.011	0.009	18.976	-0.645	-0.645	0.000	0.000	0.000	0.000
766	B	309	LEU	0	0.001	-0.003	19.821	0.225	0.225	0.000	0.000	0.000	0.000
767	B	310	SER	0	0.010	-0.007	21.963	-0.824	-0.824	0.000	0.000	0.000	0.000
768	B	311	LYS	1	0.847	0.927	24.097	-45.517	-45.517	0.000	0.000	0.000	0.000
769	B	312	MET	0	-0.016	-0.010	17.808	0.289	0.289	0.000	0.000	0.000	0.000
770	B	313	ALA	0	-0.024	-0.002	22.486	-0.133	-0.133	0.000	0.000	0.000	0.000
771	B	314	ARG	1	0.828	0.929	24.596	-37.507	-37.507	0.000	0.000	0.000	0.000
772	B	315	LEU	0	-0.020	-0.021	22.608	-0.970	-0.970	0.000	0.000	0.000	0.000
773	B	316	GLN	0	0.000	-0.014	21.118	0.279	0.279	0.000	0.000	0.000	0.000
774	B	317	GLY	0	0.016	0.021	24.396	-0.446	-0.446	0.000	0.000	0.000	0.000
775	B	318	ALA	0	-0.009	-0.006	27.170	-1.054	-1.054	0.000	0.000	0.000	0.000
776	B	319	SER	0	0.009	0.010	28.951	-0.446	-0.446	0.000	0.000	0.000	0.000
777	B	320	GLY	0	-0.001	-0.007	31.390	-1.109	-1.109	0.000	0.000	0.000	0.000
778	B	321	ILE	0	-0.005	0.004	24.987	1.108	1.108	0.000	0.000	0.000	0.000
779	B	322	HIS	0	0.021	0.045	28.254	-1.168	-1.168	0.000	0.000	0.000	0.000
780	B	323	THR	0	-0.006	-0.010	28.182	1.146	1.146	0.000	0.000	0.000	0.000
781	B	324	GLY	0	0.029	0.019	30.168	0.388	0.388	0.000	0.000	0.000	0.000
782	B	325	THR	0	-0.013	-0.014	31.235	-0.805	-0.805	0.000	0.000	0.000	0.000
783	B	326	MET	0	-0.034	-0.013	33.070	-1.262	-1.262	0.000	0.000	0.000	0.000
784	B	327	GLY	0	0.055	0.039	33.905	-0.658	-0.658	0.000	0.000	0.000	0.000
785	B	328	PHE	0	-0.058	-0.026	35.349	-0.767	-0.767	0.000	0.000	0.000	0.000
786	B	329	GLY	0	0.015	0.011	36.073	-0.919	-0.919	0.000	0.000	0.000	0.000
787	B	330	LYS	1	0.713	0.843	32.347	-34.316	-34.316	0.000	0.000	0.000	0.000
788	B	331	ALA	0	-0.015	-0.005	29.433	0.454	0.454	0.000	0.000	0.000	0.000
789	B	332	GLU	-1	-0.873	-0.921	26.032	42.663	42.663	0.000	0.000	0.000	0.000
790	B	333	GLY	0	-0.012	-0.011	29.331	0.693	0.693	0.000	0.000	0.000	0.000
791	B	334	GLU	-1	-0.913	-0.954	30.952	34.986	34.986	0.000	0.000	0.000	0.000
792	B	335	ALA	0	0.032	0.018	33.269	0.040	0.040	0.000	0.000	0.000	0.000
793	B	336	ALA	0	-0.018	-0.018	33.072	-0.397	-0.397	0.000	0.000	0.000	0.000
794	B	337	ASP	-1	-0.824	-0.920	30.246	39.436	39.436	0.000	0.000	0.000	0.000
795	B	338	ARG	1	0.891	0.931	32.312	-31.379	-31.379	0.000	0.000	0.000	0.000
796	B	339	ALA	0	-0.022	-0.019	32.021	-0.241	-0.241	0.000	0.000	0.000	0.000
797	B	340	ILE	0	-0.018	-0.008	27.990	0.642	0.642	0.000	0.000	0.000	0.000
798	B	341	ALA	0	-0.009	-0.002	30.795	0.255	0.255	0.000	0.000	0.000	0.000
799	B	342	TYR	0	-0.010	-0.056	33.626	-0.004	-0.004	0.000	0.000	0.000	0.000
800	B	343	MET	0	-0.030	0.013	28.529	0.004	0.004	0.000	0.000	0.000	0.000
801	B	344	ILE	0	-0.041	-0.022	28.931	0.636	0.636	0.000	0.000	0.000	0.000
802	B	345	THR	0	-0.003	0.002	31.572	-0.078	-0.078	0.000	0.000	0.000	0.000
803	B	346	GLU	-1	-0.910	-0.946	35.199	29.922	29.922	0.000	0.000	0.000	0.000
804	B	347	ASP	-1	-0.875	-0.929	34.690	33.825	33.825	0.000	0.000	0.000	0.000
805	B	348	ALA	0	0.014	0.002	34.744	0.744	0.744	0.000	0.000	0.000	0.000
806	B	349	ALA	0	-0.013	-0.001	32.971	-0.717	-0.717	0.000	0.000	0.000	0.000
807	B	350	ASP	-1	-0.862	-0.913	32.472	35.280	35.280	0.000	0.000	0.000	0.000
808	B	351	GLY	0	0.004	-0.008	28.647	-0.083	-0.083	0.000	0.000	0.000	0.000
809	B	352	PRO	0	-0.089	-0.046	26.662	-0.835	-0.835	0.000	0.000	0.000	0.000
810	B	353	TYR	0	-0.037	-0.023	25.297	-0.030	-0.030	0.000	0.000	0.000	0.000
811	B	354	PHE	0	-0.033	0.003	23.141	-0.419	-0.419	0.000	0.000	0.000	0.000
812	B	355	HIS	1	0.819	0.904	28.601	-35.184	-35.184	0.000	0.000	0.000	0.000
813	B	356	GLN	0	-0.025	-0.031	27.238	2.233	2.233	0.000	0.000	0.000	0.000
814	B	357	GLU	-1	-0.825	-0.906	30.720	32.491	32.491	0.000	0.000	0.000	0.000
815	B	358	TRP	0	0.014	-0.024	26.992	1.930	1.930	0.000	0.000	0.000	0.000
816	B	359	LEU	0	-0.056	-0.029	31.712	0.311	0.311	0.000	0.000	0.000	0.000
817	B	360	GLY	0	0.004	0.002	34.830	-0.162	-0.162	0.000	0.000	0.000	0.000
818	B	361	MET	0	-0.060	-0.003	28.160	0.039	0.039	0.000	0.000	0.000	0.000
819	B	362	ASN	0	-0.043	-0.034	33.565	-1.034	-1.034	0.000	0.000	0.000	0.000
820	B	363	PRO	0	-0.007	0.009	32.940	1.073	1.073	0.000	0.000	0.000	0.000
821	B	364	THR	0	-0.041	-0.028	29.721	0.141	0.141	0.000	0.000	0.000	0.000
822	B	365	THR	0	-0.040	-0.034	32.660	-0.707	-0.707	0.000	0.000	0.000	0.000
823	B	366	PRO	0	0.035	0.009	33.005	0.889	0.889	0.000	0.000	0.000	0.000
824	B	367	ILE	0	-0.033	-0.002	31.946	-1.151	-1.151	0.000	0.000	0.000	0.000
825	B	368	ILE	0	-0.020	-0.012	32.964	0.865	0.865	0.000	0.000	0.000	0.000
826	B	369	SER	0	0.032	-0.008	32.788	-1.173	-1.173	0.000	0.000	0.000	0.000
827	B	370	GLY	0	0.074	0.037	33.042	0.877	0.877	0.000	0.000	0.000	0.000
828	B	371	GLY	0	-0.023	-0.019	34.058	-0.188	-0.188	0.000	0.000	0.000	0.000
829	B	372	MET	0	-0.028	-0.005	37.080	-0.517	-0.517	0.000	0.000	0.000	0.000
830	B	373	ASN	0	0.034	-0.006	39.497	-0.473	-0.473	0.000	0.000	0.000	0.000
831	B	374	ALA	0	0.027	0.006	43.186	0.083	0.083	0.000	0.000	0.000	0.000
832	B	375	LEU	0	0.008	0.005	46.136	-0.158	-0.158	0.000	0.000	0.000	0.000
833	B	376	ARG	1	0.824	0.891	39.604	-29.292	-29.292	0.000	0.000	0.000	0.000
834	B	377	MET	0	-0.045	0.001	42.789	0.393	0.393	0.000	0.000	0.000	0.000
835	B	378	PRO	0	0.005	0.002	44.022	0.281	0.281	0.000	0.000	0.000	0.000
836	B	379	GLY	0	0.050	0.033	44.291	0.016	0.016	0.000	0.000	0.000	0.000
837	B	380	PHE	0	-0.006	-0.002	36.394	0.360	0.360	0.000	0.000	0.000	0.000
838	B	381	PHE	0	0.006	-0.022	41.142	0.503	0.503	0.000	0.000	0.000	0.000
839	B	382	ASP	-1	-0.900	-0.931	43.415	25.779	25.779	0.000	0.000	0.000	0.000
840	B	383	ASN	0	-0.045	-0.007	37.510	-0.124	-0.124	0.000	0.000	0.000	0.000
841	B	384	LEU	0	-0.021	0.008	37.406	0.549	0.549	0.000	0.000	0.000	0.000
842	B	385	GLY	0	0.047	0.052	40.439	0.223	0.223	0.000	0.000	0.000	0.000
843	B	386	HIS	0	-0.048	-0.036	38.759	-1.145	-1.145	0.000	0.000	0.000	0.000
844	B	387	SER	0	0.021	-0.011	42.514	0.424	0.424	0.000	0.000	0.000	0.000
845	B	388	ASN	0	-0.053	-0.028	42.264	-0.560	-0.560	0.000	0.000	0.000	0.000
846	B	389	LEU	0	-0.008	-0.007	38.151	0.658	0.658	0.000	0.000	0.000	0.000
847	B	390	ILE	0	0.015	0.014	36.646	-0.771	-0.771	0.000	0.000	0.000	0.000
848	B	391	MET	0	-0.005	0.014	37.405	0.558	0.558	0.000	0.000	0.000	0.000
849	B	392	THR	0	-0.031	-0.010	35.808	-0.531	-0.531	0.000	0.000	0.000	0.000
850	B	393	ALA	0	0.023	0.008	37.424	0.538	0.538	0.000	0.000	0.000	0.000
851	B	394	GLY	0	0.007	0.020	38.112	-0.695	-0.695	0.000	0.000	0.000	0.000
852	B	395	GLY	0	0.030	-0.017	38.762	-0.798	-0.798	0.000	0.000	0.000	0.000
853	B	396	GLY	0	-0.041	-0.019	40.665	-0.720	-0.720	0.000	0.000	0.000	0.000
854	B	397	ALA	0	-0.031	-0.006	42.614	-0.740	-0.740	0.000	0.000	0.000	0.000
855	B	398	PHE	0	0.025	-0.015	41.805	-0.827	-0.827	0.000	0.000	0.000	0.000
856	B	399	GLY	0	0.036	0.019	44.306	-0.230	-0.230	0.000	0.000	0.000	0.000
857	B	400	HIS	0	-0.078	-0.025	45.306	-0.406	-0.406	0.000	0.000	0.000	0.000
858	B	401	VAL	0	0.010	-0.003	48.471	-0.137	-0.137	0.000	0.000	0.000	0.000
859	B	402	ASP	-1	-0.852	-0.903	51.563	21.509	21.509	0.000	0.000	0.000	0.000
860	B	403	GLY	0	0.006	0.008	49.933	-0.230	-0.230	0.000	0.000	0.000	0.000
861	B	404	GLY	0	0.055	0.018	47.239	0.130	0.130	0.000	0.000	0.000	0.000
862	B	405	ALA	0	0.011	0.012	47.990	0.179	0.179	0.000	0.000	0.000	0.000
863	B	406	ALA	0	-0.012	-0.010	50.558	-0.045	-0.045	0.000	0.000	0.000	0.000
864	B	407	GLY	0	0.081	0.036	47.525	0.014	0.014	0.000	0.000	0.000	0.000
865	B	408	ALA	0	0.002	0.027	46.692	0.269	0.269	0.000	0.000	0.000	0.000
866	B	409	LYS	1	0.949	0.969	47.727	-21.908	-21.908	0.000	0.000	0.000	0.000
867	B	410	SER	0	-0.064	-0.033	48.304	-0.029	-0.029	0.000	0.000	0.000	0.000
868	B	411	LEU	0	0.055	0.011	43.218	0.031	0.031	0.000	0.000	0.000	0.000
869	B	412	ARG	1	0.799	0.876	46.942	-24.543	-24.543	0.000	0.000	0.000	0.000
870	B	413	GLN	0	-0.037	-0.038	49.139	-0.053	-0.053	0.000	0.000	0.000	0.000
871	B	414	ALA	0	0.035	0.016	47.436	-0.235	-0.235	0.000	0.000	0.000	0.000
872	B	415	GLU	-1	-0.860	-0.909	46.057	25.182	25.182	0.000	0.000	0.000	0.000
873	B	416	GLN	0	-0.007	-0.011	48.310	-0.389	-0.389	0.000	0.000	0.000	0.000
874	B	417	CYS	0	0.006	0.019	51.401	-0.380	-0.380	0.000	0.000	0.000	0.000
875	B	418	TRP	0	-0.020	-0.001	46.502	-0.220	-0.220	0.000	0.000	0.000	0.000
876	B	419	LYS	1	0.910	0.963	48.249	-25.080	-25.080	0.000	0.000	0.000	0.000
877	B	420	GLN	0	-0.080	-0.052	51.325	-0.338	-0.338	0.000	0.000	0.000	0.000
878	B	421	GLY	0	-0.018	0.015	53.092	-0.359	-0.359	0.000	0.000	0.000	0.000
879	B	422	ALA	0	-0.042	-0.016	54.091	-0.337	-0.337	0.000	0.000	0.000	0.000
880	B	423	ASP	-1	-0.822	-0.934	54.047	22.428	22.428	0.000	0.000	0.000	0.000
881	B	424	PRO	0	0.039	0.011	51.075	-0.334	-0.334	0.000	0.000	0.000	0.000
882	B	425	VAL	0	-0.017	-0.011	53.707	-0.149	-0.149	0.000	0.000	0.000	0.000
883	B	426	GLU	-1	-0.894	-0.949	56.270	19.807	19.807	0.000	0.000	0.000	0.000
884	B	427	PHE	0	0.003	0.004	53.606	-0.306	-0.306	0.000	0.000	0.000	0.000
885	B	428	ALA	0	-0.018	-0.014	55.230	-0.121	-0.121	0.000	0.000	0.000	0.000
886	B	429	LYS	1	0.813	0.917	56.880	-19.854	-19.854	0.000	0.000	0.000	0.000
887	B	430	ASP	-1	-0.920	-0.941	60.045	19.443	19.443	0.000	0.000	0.000	0.000
888	B	431	HIS	1	0.792	0.893	56.096	-21.192	-21.192	0.000	0.000	0.000	0.000
889	B	432	ARG	1	1.035	1.025	56.662	-20.266	-20.266	0.000	0.000	0.000	0.000
890	B	433	GLU	-1	-0.854	-0.930	52.814	21.712	21.712	0.000	0.000	0.000	0.000
891	B	434	PHE	0	0.013	0.004	49.391	0.365	0.365	0.000	0.000	0.000	0.000
892	B	435	ALA	0	0.020	0.008	52.494	0.284	0.284	0.000	0.000	0.000	0.000
893	B	436	ARG	1	0.717	0.831	54.085	-21.496	-21.496	0.000	0.000	0.000	0.000
894	B	437	ALA	0	0.025	0.027	48.785	0.223	0.223	0.000	0.000	0.000	0.000
895	B	438	PHE	0	-0.026	-0.017	49.646	0.408	0.408	0.000	0.000	0.000	0.000
896	B	439	GLU	-1	-0.949	-0.996	51.484	21.397	21.397	0.000	0.000	0.000	0.000
897	B	440	SER	0	-0.045	-0.004	48.516	0.026	0.026	0.000	0.000	0.000	0.000
898	B	441	PHE	0	0.009	0.013	44.505	0.412	0.412	0.000	0.000	0.000	0.000
899	B	442	PRO	0	0.020	0.013	47.677	0.050	0.050	0.000	0.000	0.000	0.000
900	B	443	GLN	0	0.043	0.011	45.632	0.004	0.004	0.000	0.000	0.000	0.000
901	B	444	ASP	-1	-0.784	-0.883	43.357	27.865	27.865	0.000	0.000	0.000	0.000
902	B	445	ALA	0	-0.018	-0.014	46.135	-0.043	-0.043	0.000	0.000	0.000	0.000
903	B	446	ASP	-1	-0.904	-0.944	49.697	23.036	23.036	0.000	0.000	0.000	0.000
904	B	447	LYS	1	0.916	0.958	42.840	-27.391	-27.391	0.000	0.000	0.000	0.000
905	B	448	LEU	0	-0.052	-0.019	44.516	0.036	0.036	0.000	0.000	0.000	0.000
906	B	449	TYR	0	-0.014	-0.017	48.414	-0.409	-0.409	0.000	0.000	0.000	0.000
907	B	450	PRO	0	0.012	0.015	51.875	-0.338	-0.338	0.000	0.000	0.000	0.000
908	B	451	ASN	0	-0.063	-0.044	53.698	-0.146	-0.146	0.000	0.000	0.000	0.000
909	B	452	TRP	0	0.032	0.003	53.085	-0.595	-0.595	0.000	0.000	0.000	0.000
910	B	453	ARG	1	0.961	0.996	54.301	-22.071	-22.071	0.000	0.000	0.000	0.000
911	B	454	ALA	0	-0.052	-0.016	58.962	-0.286	-0.286	0.000	0.000	0.000	0.000
912	B	455	LYS	1	0.964	0.996	57.689	-21.327	-21.327	0.000	0.000	0.000	0.000
914	B	500	CAP	-4	-3.108	-3.514	27.935	141.835	141.835	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #913(A:500:CAP)