FMO DATABASE

FMODB ID: Q1V5Y

Calculation Name: 5HJY-AB-Xray434

Preferred Name:

Target Type:

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

ligand 3-letter code: CAP

PDB ID: 5HJY

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	915
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-27376062.095677
FMO2-HF: Nuclear repulsion	27018532.68562
FMO2-HF: Total energy	-357529.410057
FMO2-MP2: Total energy	-358561.146455

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.
-881.248	-877.448	166.213	-87.319	-82.697	-0.646

Interactive mode: IFIE and PIEDA for fragment #914(A:500:CAP)

Summations of interaction energy for fragment #914(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.
-881.248	-877.448	166.213	-87.319	-82.697	0.646

Interaction energy analysis for fragmet #914(A:500:CAP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -4 / q_Mulliken : -3.185 / q_NPA : -3.619

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	THR	0	0.060	-0.003	1.977	-8.840	-6.306	1.857	-1.951	-2.441	-0.003
166	A	166	ILE	0	0.008	0.004	4.910	5.445	5.569	-0.001	-0.005	-0.118	0.000
167	A	167	LYS	1	0.858	0.912	2.143	-244.443	-241.405	8.227	-4.853	-6.412	0.070
169	A	169	LYS	1	0.792	0.897	4.334	-160.409	-159.871	-0.001	-0.274	-0.263	0.001
192	A	192	KCX	-1	-0.546	-0.778	1.583	175.328	165.352	32.204	-13.610	-8.618	-0.106
194	A	194	ASP	0	0.204	0.038	4.157	6.694	6.850	-0.001	-0.052	-0.103	0.000
195	A	195	GLU	0	0.118	-0.056	3.915	-15.890	-15.569	-0.001	-0.075	-0.244	0.000
289	A	288	HIS	0	0.240	0.120	1.923	10.073	8.017	11.471	-4.742	-4.673	-0.046
290	A	289	ARG	1	0.798	0.867	1.806	-280.668	-279.209	21.388	-13.120	-9.727	0.180
291	A	290	ALA	0	0.042	0.032	4.555	0.976	1.115	-0.001	-0.019	-0.120	0.000
292	A	291	GLY	0	0.046	0.021	5.365	-12.861	-12.826	-0.001	-0.001	-0.032	0.000
293	A	292	HIS	0	0.007	0.011	3.416	-32.864	-31.372	0.075	-0.700	-0.867	0.006
323	A	322	HIS	0	0.057	0.087	1.797	-62.329	-61.433	13.687	-7.629	-6.955	0.096
324	A	323	THR	0	-0.005	-0.011	4.618	-4.953	-4.754	-0.001	-0.028	-0.169	0.000
325	A	324	GLY	0	0.028	0.025	3.062	-11.642	-9.787	0.217	-1.035	-1.037	0.009
326	A	325	THR	0	-0.007	-0.007	3.988	-25.553	-25.207	0.009	-0.108	-0.248	0.001
331	A	330	LYS	1	0.714	0.842	1.990	-274.031	-271.109	7.758	-5.574	-5.105	0.070
332	A	331	MET	0	-0.042	-0.014	2.468	-24.722	-21.292	1.669	-1.737	-3.362	0.018
369	A	368	ILE	0	-0.030	-0.016	4.921	17.620	17.850	-0.001	-0.005	-0.223	0.000
370	A	369	SER	0	0.029	-0.024	2.603	-17.803	-13.747	1.228	-2.306	-2.978	0.022
371	A	370	GLY	0	0.091	0.041	2.195	8.508	12.062	5.865	-4.215	-5.204	0.016
372	A	371	GLY	0	-0.039	-0.019	1.712	-51.369	-59.573	17.464	-4.479	-4.782	0.076
373	A	372	MET	0	-0.019	-0.002	3.522	-37.190	-36.327	0.059	-0.218	-0.704	0.008
374	A	373	ASN	0	0.026	-0.015	5.009	2.889	3.008	-0.001	-0.003	-0.114	0.000
393	A	392	THR	0	-0.054	0.010	3.942	-7.348	-7.124	-0.001	-0.026	-0.198	0.000
394	A	393	ALA	0	0.048	0.018	2.868	13.081	15.166	0.351	-1.172	-1.265	0.011
395	A	394	GLY	0	0.008	0.018	1.796	-47.830	-50.615	13.449	-6.609	-4.055	0.082
396	A	395	GLY	0	0.025	-0.016	1.931	-51.581	-52.896	7.223	-2.650	-3.258	0.051
397	A	396	GLY	0	-0.041	-0.014	3.873	-29.810	-29.105	0.017	-0.358	-0.365	0.003
510	B	54	THR	0	-0.031	-0.022	1.750	-19.175	-20.872	12.304	-6.678	-3.930	0.067
511	B	55	ASN	0	-0.019	-0.028	4.264	-7.791	-7.241	0.002	-0.173	-0.380	0.000
512	B	56	VAL	0	-0.019	-0.001	4.954	-13.745	-13.637	-0.001	-0.001	-0.105	0.000
568	B	112	ASN	0	0.087	-0.003	1.958	-9.326	-11.542	9.701	-2.906	-4.580	0.014
569	B	113	ASN	0	-0.004	-0.010	4.775	4.624	4.695	-0.001	-0.007	-0.062	0.000
1	A	1	MET	0	0.009	-0.012	40.234	-0.031	-0.031	0.000	0.000	0.000	0.000
2	A	2	ASP	-1	-0.827	-0.884	39.833	29.428	29.428	0.000	0.000	0.000	0.000
3	A	3	GLN	0	0.010	-0.002	37.177	-0.650	-0.650	0.000	0.000	0.000	0.000
4	A	4	SER	0	0.019	-0.032	38.466	0.711	0.711	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.035	-0.022	39.525	0.086	0.086	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.792	0.892	39.001	-29.740	-29.740	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.023	-0.018	34.993	-0.070	-0.070	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.002	0.002	35.309	1.170	1.170	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.007	-0.002	36.677	-1.102	-1.102	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.013	0.003	35.052	0.449	0.449	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.030	0.000	37.546	0.218	0.218	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.055	-0.013	36.180	-0.363	-0.363	0.000	0.000	0.000	0.000
13	A	13	LYS	1	1.003	1.005	36.297	-28.087	-28.087	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.707	-0.852	28.749	39.736	39.736	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.013	-0.006	32.683	0.327	0.327	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.949	-0.982	34.218	29.219	29.219	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.009	0.010	32.422	-0.165	-0.165	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.036	-0.011	29.127	0.245	0.245	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.041	-0.022	31.865	0.080	0.080	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.005	0.008	34.995	-0.467	-0.467	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.017	-0.008	31.975	-0.295	-0.295	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.816	0.896	32.697	-32.413	-32.413	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.052	0.017	30.675	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.007	0.009	24.212	0.610	0.610	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.032	0.010	25.933	-1.048	-1.048	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.053	-0.011	22.881	2.065	2.065	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.042	0.031	22.245	-1.911	-1.911	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.031	-0.001	21.476	2.949	2.949	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.003	0.010	20.943	-1.391	-1.391	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.052	-0.024	22.620	1.272	1.272	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.893	0.932	25.407	-40.173	-40.173	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.043	0.014	27.688	0.609	0.609	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.803	0.905	29.029	-38.641	-38.641	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.005	-0.012	31.755	-0.916	-0.916	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.008	-0.009	35.022	0.059	0.059	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.003	0.003	34.330	-0.431	-0.431	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.032	0.032	36.609	-0.782	-0.782	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.030	0.012	36.258	1.123	1.123	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.072	0.039	28.834	0.301	0.301	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.048	0.017	33.402	0.747	0.747	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.009	0.000	35.455	0.585	0.585	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.021	-0.017	30.965	0.177	0.177	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.010	-0.006	30.924	0.859	0.859	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.022	-0.001	31.916	0.474	0.474	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.761	0.855	33.594	-34.010	-34.010	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.027	-0.006	24.152	0.237	0.237	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.031	0.012	29.595	0.788	0.788	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.002	0.013	31.157	0.157	0.157	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.773	-0.892	30.085	34.528	34.528	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.029	0.007	27.139	1.559	1.559	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.024	-0.026	28.601	0.147	0.147	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.026	-0.047	31.306	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.006	0.005	34.295	-0.985	-0.985	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.034	-0.028	34.576	0.808	0.808	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.025	-0.029	35.799	-0.197	-0.197	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.019	-0.005	37.291	-0.514	-0.514	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.932	-0.969	40.623	26.041	26.041	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.015	-0.006	41.020	-0.190	-0.190	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.005	-0.014	43.856	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.033	-0.066	42.459	-0.354	-0.354	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.055	-0.021	41.898	0.490	0.490	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.849	-0.911	43.474	26.286	26.286	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.872	-0.968	43.772	25.225	25.225	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.077	-0.036	39.238	0.151	0.151	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.015	-0.028	38.588	0.821	0.821	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.920	0.959	38.851	-25.396	-25.396	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.042	0.003	39.684	0.302	0.302	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.053	-0.025	35.393	0.423	0.423	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.701	-0.796	34.703	31.252	31.252	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.021	-0.011	30.673	0.216	0.216	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.037	-0.015	32.631	-0.630	-0.630	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.009	0.001	31.491	1.133	1.133	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.027	-0.029	28.738	-0.772	-0.772	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.891	-0.958	30.659	36.465	36.465	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.049	-0.026	30.715	1.064	1.064	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.791	-0.886	29.581	36.318	36.318	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.933	-0.965	29.919	34.300	34.300	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.039	-0.012	30.744	0.639	0.639	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.082	-0.061	26.493	1.465	1.465	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.065	-0.029	25.693	1.822	1.822	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.005	0.017	24.616	1.505	1.505	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.024	-0.001	26.133	-2.300	-2.300	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.832	0.916	26.165	-38.579	-38.579	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.003	-0.006	27.108	-1.482	-1.482	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.009	-0.007	27.863	1.268	1.268	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.007	-0.035	25.387	-1.247	-1.247	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.026	0.029	29.810	0.673	0.673	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.008	-0.005	28.772	0.492	0.492	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.897	-0.956	30.655	33.254	33.254	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.042	-0.015	30.067	-0.188	-0.188	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.031	-0.001	24.921	0.352	0.352	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.746	-0.887	27.310	36.813	36.813	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.832	0.908	27.588	-35.831	-35.831	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.023	-0.004	25.780	-0.575	-0.575	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.044	-0.051	29.715	-1.041	-1.041	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.075	-0.026	28.608	-1.101	-1.101	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.779	-0.903	28.392	39.416	39.416	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.024	-0.003	31.497	0.042	0.042	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.825	0.921	26.452	-38.464	-38.464	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.018	-0.011	24.579	-0.692	-0.692	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.036	0.015	22.582	0.984	0.984	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.004	-0.025	16.837	-0.951	-0.951	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.024	0.010	19.972	0.398	0.398	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.003	0.021	20.938	-1.064	-1.064	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.032	-0.002	18.087	-0.931	-0.931	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.012	0.020	16.048	-0.126	-0.126	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.025	-0.006	20.179	-0.308	-0.308	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.037	-0.013	23.156	-0.988	-0.988	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.041	-0.050	21.380	0.150	0.150	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.076	-0.030	17.984	0.517	0.517	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.130	0.061	20.279	1.995	1.995	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.075	-0.008	22.719	1.874	1.874	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.005	-0.014	23.451	0.962	0.962	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.005	-0.006	20.034	1.743	1.743	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.034	-0.022	23.235	1.084	1.084	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.029	0.012	25.927	-0.919	-0.919	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.044	0.027	28.722	0.733	0.733	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.829	-0.906	31.209	35.329	35.329	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.005	0.002	26.390	-0.201	-0.201	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.901	-0.926	26.190	41.394	41.394	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.005	-0.018	21.990	1.468	1.468	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.027	0.006	22.180	-1.618	-1.618	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.802	0.940	13.371	-70.296	-70.296	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.005	0.012	18.000	-1.109	-1.109	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.023	-0.038	16.852	4.020	4.020	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.749	-0.888	17.336	56.175	56.175	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.008	-0.009	16.412	-1.837	-1.837	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.005	0.017	21.093	1.124	1.124	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.021	0.010	22.056	-1.056	-1.056	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.032	0.033	24.609	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.109	0.035	27.627	0.505	0.505	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.055	-0.036	29.079	0.269	0.269	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.016	0.002	24.117	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.034	0.014	22.638	0.665	0.665	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.930	0.966	24.719	-35.066	-35.066	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.098	-0.043	26.806	-0.754	-0.754	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.025	0.015	21.088	0.080	0.080	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.825	-0.890	20.806	47.484	47.484	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.030	0.024	19.658	-1.022	-1.022	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.019	0.001	16.834	-0.657	-0.657	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.025	-0.016	18.984	-2.012	-2.012	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.050	-0.004	18.396	-2.053	-2.053	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.016	-0.010	17.238	2.312	2.312	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.095	0.035	14.646	-0.499	-0.499	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.977	1.003	17.166	-48.953	-48.953	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.839	-0.927	20.357	50.196	50.196	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.032	0.023	14.712	-0.786	-0.786	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.044	-0.021	18.024	-2.279	-2.279	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.864	0.923	21.053	-48.619	-48.619	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.017	0.010	20.352	-1.701	-1.701	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.049	-0.027	17.100	-0.479	-0.479	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.028	0.036	21.602	-0.903	-0.903	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.770	0.882	17.251	-63.185	-63.185	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.004	-0.007	24.361	-0.879	-0.879	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.004	-0.007	23.771	1.810	1.810	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.014	-0.010	23.570	1.071	1.071	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.012	-0.007	21.510	0.735	0.735	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.058	0.026	21.526	-0.909	-0.909	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.015	0.001	19.450	0.132	0.132	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.050	0.020	10.741	1.379	1.379	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.029	-0.001	13.096	-3.670	-3.670	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.013	0.002	11.111	6.520	6.520	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.072	0.021	9.303	-5.270	-5.270	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.069	-0.054	5.804	8.777	8.777	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.011	0.020	6.984	-8.005	-8.005	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.033	-0.023	7.514	-5.930	-5.930	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.053	0.017	11.075	0.252	0.252	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.039	0.003	11.698	-5.087	-5.087	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.919	0.968	14.800	-56.202	-56.202	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.039	0.011	17.088	1.768	1.768	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.019	0.009	17.869	0.521	0.521	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.012	-0.019	16.792	0.502	0.502	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.041	0.035	10.408	2.279	2.279	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.029	0.010	14.447	2.948	2.948	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.033	-0.028	16.815	-1.259	-1.259	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.070	0.048	11.975	-0.273	-0.273	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.053	-0.015	13.066	3.554	3.554	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.035	-0.021	14.174	-1.126	-1.126	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.888	-0.949	14.710	62.600	62.600	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.034	-0.009	9.422	-0.429	-0.429	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.056	0.016	13.347	-1.893	-1.893	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.050	-0.014	15.813	-3.296	-3.296	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.079	-0.038	15.817	-2.896	-2.896	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.030	-0.015	13.098	0.307	0.307	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.777	-0.865	13.515	65.433	65.433	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.001	-0.012	7.944	-3.163	-3.163	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.001	0.012	8.964	6.136	6.136	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.057	0.006	6.744	-0.689	-0.689	0.000	0.000	0.000	0.000
197	A	196	PRO	0	-0.050	0.008	5.749	-9.114	-9.114	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.068	-0.016	7.992	-10.624	-10.624	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.044	0.020	10.564	0.762	0.762	0.000	0.000	0.000	0.000
200	A	199	ASN	0	-0.059	-0.015	14.002	-2.452	-2.452	0.000	0.000	0.000	0.000
201	A	200	GLN	0	0.026	0.021	13.119	-2.926	-2.926	0.000	0.000	0.000	0.000
202	A	201	VAL	0	-0.008	-0.009	17.379	-1.518	-1.518	0.000	0.000	0.000	0.000
203	A	202	PHE	0	-0.012	-0.005	14.717	-2.435	-2.435	0.000	0.000	0.000	0.000
204	A	203	ALA	0	-0.033	-0.039	15.857	-0.262	-0.262	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.034	0.038	17.290	1.788	1.788	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.082	0.030	16.167	-0.371	-0.371	0.000	0.000	0.000	0.000
207	A	206	LYS	1	0.898	0.957	18.671	-43.755	-43.755	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.902	-0.955	21.420	46.063	46.063	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.021	-0.018	14.824	0.107	0.107	0.000	0.000	0.000	0.000
210	A	209	VAL	0	0.013	0.010	16.947	1.005	1.005	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.926	0.966	18.348	-44.938	-44.938	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.006	0.011	19.060	-0.892	-0.892	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.014	0.002	14.671	-0.099	-0.099	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.014	0.008	17.573	0.013	0.013	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.902	-0.937	20.262	46.160	46.160	0.000	0.000	0.000	0.000
216	A	215	ALA	0	-0.016	-0.007	17.960	-0.899	-0.899	0.000	0.000	0.000	0.000
217	A	216	MET	0	-0.027	0.004	17.004	-0.747	-0.747	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.962	0.976	19.623	-46.573	-46.573	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.911	0.954	21.031	-51.403	-51.403	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.006	-0.005	19.697	-0.863	-0.863	0.000	0.000	0.000	0.000
221	A	220	GLN	0	-0.011	-0.006	21.049	1.418	1.418	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.901	-0.937	23.217	41.840	41.840	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.840	0.931	23.508	-45.101	-45.101	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.092	-0.069	20.509	-0.479	-0.479	0.000	0.000	0.000	0.000
225	A	224	GLY	0	-0.001	0.012	23.954	-0.744	-0.744	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.949	-0.966	21.797	48.213	48.213	0.000	0.000	0.000	0.000
227	A	226	ALA	0	-0.007	-0.004	21.302	0.835	0.835	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.824	0.915	16.815	-58.722	-58.722	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.003	-0.009	14.205	-1.765	-1.765	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.008	-0.020	10.920	3.603	3.603	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.036	-0.010	9.204	-5.266	-5.266	0.000	0.000	0.000	0.000
232	A	231	PHE	0	0.042	0.006	9.920	4.832	4.832	0.000	0.000	0.000	0.000
233	A	232	ASN	0	0.027	0.023	9.260	-1.085	-1.085	0.000	0.000	0.000	0.000
234	A	233	ILE	0	-0.055	-0.026	11.129	-4.253	-4.253	0.000	0.000	0.000	0.000
235	A	234	THR	0	0.013	0.003	10.489	-3.220	-3.220	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.006	-0.016	13.269	-0.888	-0.888	0.000	0.000	0.000	0.000
237	A	236	ASP	-1	-0.841	-0.899	16.377	57.933	57.933	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.788	-0.889	18.843	44.060	44.060	0.000	0.000	0.000	0.000
239	A	238	HIS	1	0.933	0.959	20.642	-45.821	-45.821	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.035	-0.003	21.767	0.488	0.488	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.734	-0.834	18.983	51.695	51.695	0.000	0.000	0.000	0.000
242	A	241	MET	0	-0.063	-0.018	15.175	0.615	0.615	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.025	-0.008	19.007	0.820	0.820	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.042	0.028	22.013	-0.119	-0.119	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.741	0.843	14.885	-62.231	-62.231	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.037	0.013	18.891	0.767	0.767	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.900	-0.971	19.713	43.266	43.266	0.000	0.000	0.000	0.000
248	A	247	PHE	0	0.012	0.006	21.032	-1.321	-1.321	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.017	0.013	16.302	-0.540	-0.540	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.011	-0.009	20.359	-0.321	-0.321	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.970	-0.972	22.434	39.266	39.266	0.000	0.000	0.000	0.000
252	A	251	THR	0	-0.103	-0.071	22.016	-1.160	-1.160	0.000	0.000	0.000	0.000
253	A	252	PHE	0	-0.046	-0.043	17.298	-0.161	-0.161	0.000	0.000	0.000	0.000
254	A	253	ALA	0	0.024	0.033	22.727	-0.580	-0.580	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.936	-0.963	25.550	42.765	42.765	0.000	0.000	0.000	0.000
256	A	255	ASN	0	-0.007	-0.011	21.454	0.498	0.498	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.026	0.010	21.070	2.803	2.803	0.000	0.000	0.000	0.000
258	A	257	ASP	-1	-0.878	-0.939	20.715	50.773	50.773	0.000	0.000	0.000	0.000
259	A	258	HIS	1	0.807	0.899	18.398	-51.124	-51.124	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.017	-0.005	15.882	3.904	3.904	0.000	0.000	0.000	0.000
261	A	260	ALA	0	-0.029	-0.008	12.791	-1.465	-1.465	0.000	0.000	0.000	0.000
262	A	261	PHE	0	-0.013	-0.011	13.609	0.274	0.274	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.002	-0.002	5.774	1.140	1.140	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.006	-0.019	9.914	-4.358	-4.358	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.799	-0.927	6.638	118.367	118.367	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.003	-0.014	8.982	-6.204	-6.204	0.000	0.000	0.000	0.000
267	A	266	TYR	0	-0.081	-0.024	8.167	-4.340	-4.340	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.007	-0.002	9.824	-5.549	-5.549	0.000	0.000	0.000	0.000
269	A	268	ALA	0	0.012	0.001	11.909	-5.699	-5.699	0.000	0.000	0.000	0.000
270	A	269	GLY	0	0.022	0.012	13.035	-4.979	-4.979	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.041	0.011	14.669	0.929	0.929	0.000	0.000	0.000	0.000
272	A	271	ALA	0	0.013	0.020	15.888	-0.815	-0.815	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.014	0.007	14.921	-1.622	-1.622	0.000	0.000	0.000	0.000
274	A	273	VAL	0	-0.008	-0.002	12.517	0.168	0.168	0.000	0.000	0.000	0.000
275	A	274	THR	0	0.036	0.010	15.248	-1.175	-1.175	0.000	0.000	0.000	0.000
276	A	275	THR	0	-0.039	-0.009	18.687	-3.279	-3.279	0.000	0.000	0.000	0.000
277	A	276	ALA	0	0.023	0.011	16.199	-1.901	-1.901	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.811	0.919	17.768	-53.926	-53.926	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.734	0.826	19.266	-46.656	-46.656	0.000	0.000	0.000	0.000
280	A	279	ALA	0	-0.033	0.006	21.533	-1.961	-1.961	0.000	0.000	0.000	0.000
281	A	280	PHE	0	-0.005	-0.011	19.285	-1.285	-1.285	0.000	0.000	0.000	0.000
282	A	281	PRO	0	0.037	0.038	20.319	1.969	1.969	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.918	0.953	21.831	-45.412	-45.412	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.025	-0.015	18.278	-2.473	-2.473	0.000	0.000	0.000	0.000
285	A	284	TYR	0	-0.006	-0.014	11.988	2.410	2.410	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.021	0.016	13.275	2.147	2.147	0.000	0.000	0.000	0.000
287	A	286	HIS	0	-0.006	-0.036	6.135	-7.577	-7.577	0.000	0.000	0.000	0.000
288	A	287	TYR	0	0.021	0.003	7.197	-1.993	-1.993	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.035	0.023	6.875	-7.909	-7.909	0.000	0.000	0.000	0.000
295	A	294	ALA	0	-0.002	-0.001	8.239	-7.774	-7.774	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.056	-0.029	10.961	-6.759	-6.759	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.034	-0.030	7.478	-4.775	-4.775	0.000	0.000	0.000	0.000
298	A	297	SER	0	-0.022	-0.009	9.874	-4.212	-4.212	0.000	0.000	0.000	0.000
299	A	298	PRO	0	0.023	-0.008	10.394	-6.106	-6.106	0.000	0.000	0.000	0.000
300	A	299	GLN	0	0.013	0.021	13.197	-3.178	-3.178	0.000	0.000	0.000	0.000
301	A	300	SER	0	-0.023	0.004	13.938	-5.611	-5.611	0.000	0.000	0.000	0.000
302	A	301	LYS	1	0.950	0.973	15.742	-53.222	-53.222	0.000	0.000	0.000	0.000
303	A	302	ARG	1	0.820	0.897	17.338	-52.874	-52.874	0.000	0.000	0.000	0.000
304	A	303	GLY	0	0.044	0.019	15.850	3.761	3.761	0.000	0.000	0.000	0.000
305	A	304	TYR	0	0.017	-0.001	11.193	-1.590	-1.590	0.000	0.000	0.000	0.000
306	A	305	THR	0	0.045	0.024	12.143	5.292	5.292	0.000	0.000	0.000	0.000
307	A	306	ALA	0	0.087	0.026	7.597	-0.301	-0.301	0.000	0.000	0.000	0.000
308	A	307	PHE	0	0.039	0.030	9.442	2.065	2.065	0.000	0.000	0.000	0.000
309	A	308	VAL	0	0.008	0.006	12.230	-1.473	-1.473	0.000	0.000	0.000	0.000
310	A	309	LEU	0	-0.006	-0.008	7.200	-1.694	-1.694	0.000	0.000	0.000	0.000
311	A	310	SER	0	0.020	-0.006	9.243	2.134	2.134	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.843	0.922	10.782	-57.265	-57.265	0.000	0.000	0.000	0.000
313	A	312	MET	0	-0.015	-0.002	13.414	-4.432	-4.432	0.000	0.000	0.000	0.000
314	A	313	ALA	0	-0.030	-0.004	10.840	-2.842	-2.842	0.000	0.000	0.000	0.000
315	A	314	ARG	1	0.821	0.922	12.921	-60.065	-60.065	0.000	0.000	0.000	0.000
316	A	315	LEU	0	-0.018	-0.023	15.443	-2.974	-2.974	0.000	0.000	0.000	0.000
317	A	316	GLN	0	0.004	-0.016	12.930	-3.259	-3.259	0.000	0.000	0.000	0.000
318	A	317	GLY	0	0.016	0.019	16.396	-1.822	-1.822	0.000	0.000	0.000	0.000
319	A	318	ALA	0	-0.012	-0.007	11.817	-0.135	-0.135	0.000	0.000	0.000	0.000
320	A	319	SER	0	0.007	0.003	13.928	-1.996	-1.996	0.000	0.000	0.000	0.000
321	A	320	GLY	0	0.000	-0.001	10.941	-1.556	-1.556	0.000	0.000	0.000	0.000
322	A	321	ILE	0	-0.010	-0.004	6.763	-1.688	-1.688	0.000	0.000	0.000	0.000
327	A	326	MET	0	-0.043	-0.010	6.722	-15.486	-15.486	0.000	0.000	0.000	0.000
328	A	327	GLY	0	0.047	0.035	8.155	-9.084	-9.084	0.000	0.000	0.000	0.000
329	A	328	PHE	0	-0.043	-0.024	9.668	-5.393	-5.393	0.000	0.000	0.000	0.000
330	A	329	GLY	0	0.024	0.013	7.086	-1.035	-1.035	0.000	0.000	0.000	0.000
333	A	332	GLU	-1	-0.851	-0.904	5.845	83.133	83.133	0.000	0.000	0.000	0.000
334	A	333	GLY	0	-0.024	-0.013	5.939	14.251	14.251	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.928	-0.961	8.076	71.070	71.070	0.000	0.000	0.000	0.000
336	A	335	ALA	0	0.051	0.029	11.013	2.592	2.592	0.000	0.000	0.000	0.000
337	A	336	ALA	0	-0.023	-0.021	13.372	-0.799	-0.799	0.000	0.000	0.000	0.000
338	A	337	ASP	-1	-0.813	-0.918	8.734	96.207	96.207	0.000	0.000	0.000	0.000
339	A	338	ARG	1	0.895	0.944	11.393	-63.040	-63.040	0.000	0.000	0.000	0.000
340	A	339	ALA	0	-0.012	-0.008	13.428	-1.403	-1.403	0.000	0.000	0.000	0.000
341	A	340	ILE	0	-0.036	-0.018	9.269	-3.084	-3.084	0.000	0.000	0.000	0.000
342	A	341	ALA	0	-0.013	-0.008	11.455	-0.336	-0.336	0.000	0.000	0.000	0.000
343	A	342	TYR	0	0.017	-0.030	12.683	-2.629	-2.629	0.000	0.000	0.000	0.000
344	A	343	MET	0	-0.019	0.020	15.325	-3.755	-3.755	0.000	0.000	0.000	0.000
345	A	344	ILE	0	-0.038	-0.022	10.947	-2.327	-2.327	0.000	0.000	0.000	0.000
346	A	345	THR	0	-0.020	-0.005	14.307	0.311	0.311	0.000	0.000	0.000	0.000
347	A	346	GLU	-1	-0.893	-0.932	16.869	52.821	52.821	0.000	0.000	0.000	0.000
348	A	347	ASP	-1	-0.873	-0.930	20.288	45.574	45.574	0.000	0.000	0.000	0.000
349	A	348	ALA	0	0.008	-0.001	23.242	-1.192	-1.192	0.000	0.000	0.000	0.000
350	A	349	ALA	0	-0.011	-0.004	19.712	1.031	1.031	0.000	0.000	0.000	0.000
351	A	350	ASP	-1	-0.877	-0.931	21.363	44.972	44.972	0.000	0.000	0.000	0.000
352	A	351	GLY	0	-0.005	-0.014	18.651	3.028	3.028	0.000	0.000	0.000	0.000
353	A	352	PRO	0	-0.091	-0.044	17.258	-1.797	-1.797	0.000	0.000	0.000	0.000
354	A	353	TYR	0	-0.040	-0.028	20.054	-2.346	-2.346	0.000	0.000	0.000	0.000
355	A	354	PHE	0	-0.033	-0.005	22.254	-2.155	-2.155	0.000	0.000	0.000	0.000
356	A	355	HIS	1	0.860	0.945	22.543	-41.995	-41.995	0.000	0.000	0.000	0.000
357	A	356	GLN	0	-0.011	-0.019	21.207	-0.093	-0.093	0.000	0.000	0.000	0.000
358	A	357	GLU	-1	-0.860	-0.932	23.821	42.302	42.302	0.000	0.000	0.000	0.000
359	A	358	TRP	0	0.017	-0.024	17.750	0.257	0.257	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.054	-0.028	23.961	-0.444	-0.444	0.000	0.000	0.000	0.000
361	A	360	GLY	0	0.012	0.010	25.857	-0.974	-0.974	0.000	0.000	0.000	0.000
362	A	361	MET	0	-0.063	-0.006	20.736	1.235	1.235	0.000	0.000	0.000	0.000
363	A	362	ASN	0	-0.031	-0.023	20.127	0.091	0.091	0.000	0.000	0.000	0.000
364	A	363	PRO	0	-0.008	0.009	17.161	1.027	1.027	0.000	0.000	0.000	0.000
365	A	364	THR	0	-0.027	-0.021	11.699	-0.927	-0.927	0.000	0.000	0.000	0.000
366	A	365	THR	0	-0.043	-0.035	11.439	-1.263	-1.263	0.000	0.000	0.000	0.000
367	A	366	PRO	0	0.040	0.012	9.074	4.547	4.547	0.000	0.000	0.000	0.000
368	A	367	ILE	0	-0.039	-0.007	5.768	-6.015	-6.015	0.000	0.000	0.000	0.000
375	A	374	ALA	0	0.032	0.007	7.756	-4.286	-4.286	0.000	0.000	0.000	0.000
376	A	375	LEU	0	-0.001	-0.003	11.268	-4.646	-4.646	0.000	0.000	0.000	0.000
377	A	376	ARG	1	0.830	0.890	8.417	-113.792	-113.792	0.000	0.000	0.000	0.000
378	A	377	MET	0	-0.054	-0.002	9.896	0.944	0.944	0.000	0.000	0.000	0.000
379	A	378	PRO	0	0.013	0.006	12.199	-1.425	-1.425	0.000	0.000	0.000	0.000
380	A	379	GLY	0	0.047	0.033	15.416	-2.396	-2.396	0.000	0.000	0.000	0.000
381	A	380	PHE	0	-0.001	-0.001	9.272	-0.695	-0.695	0.000	0.000	0.000	0.000
382	A	381	PHE	0	0.008	-0.020	13.070	0.045	0.045	0.000	0.000	0.000	0.000
383	A	382	ASP	-1	-0.897	-0.929	15.797	58.412	58.412	0.000	0.000	0.000	0.000
384	A	383	ASN	0	-0.055	-0.020	13.256	-6.814	-6.814	0.000	0.000	0.000	0.000
385	A	384	LEU	0	-0.040	-0.011	11.998	-1.320	-1.320	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.040	0.035	15.385	-2.907	-2.907	0.000	0.000	0.000	0.000
387	A	386	HIS	0	-0.028	-0.018	14.635	-4.034	-4.034	0.000	0.000	0.000	0.000
388	A	387	SER	0	0.014	-0.017	15.213	3.290	3.290	0.000	0.000	0.000	0.000
389	A	388	ASN	0	-0.053	-0.032	16.029	0.306	0.306	0.000	0.000	0.000	0.000
390	A	389	LEU	0	-0.017	-0.012	10.625	-0.387	-0.387	0.000	0.000	0.000	0.000
391	A	390	ILE	0	0.015	0.014	9.333	-3.202	-3.202	0.000	0.000	0.000	0.000
392	A	391	MET	0	-0.004	0.016	7.260	6.197	6.197	0.000	0.000	0.000	0.000
398	A	397	ALA	0	-0.022	-0.003	5.891	-18.702	-18.702	0.000	0.000	0.000	0.000
399	A	398	PHE	0	0.021	-0.014	6.639	-15.617	-15.617	0.000	0.000	0.000	0.000
400	A	399	GLY	0	0.049	0.021	7.361	-7.860	-7.860	0.000	0.000	0.000	0.000
401	A	400	HIS	0	-0.079	-0.025	8.603	-6.325	-6.325	0.000	0.000	0.000	0.000
402	A	401	VAL	0	0.010	-0.004	11.472	-2.485	-2.485	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.834	-0.894	14.695	55.188	55.188	0.000	0.000	0.000	0.000
404	A	403	GLY	0	0.012	0.011	13.384	-2.660	-2.660	0.000	0.000	0.000	0.000
405	A	404	GLY	0	0.059	0.022	11.264	2.241	2.241	0.000	0.000	0.000	0.000
406	A	405	ALA	0	0.016	0.018	12.261	2.106	2.106	0.000	0.000	0.000	0.000
407	A	406	ALA	0	-0.009	-0.015	14.995	-0.557	-0.557	0.000	0.000	0.000	0.000
408	A	407	GLY	0	0.063	0.025	10.945	0.114	0.114	0.000	0.000	0.000	0.000
409	A	408	ALA	0	0.009	0.023	11.029	3.395	3.395	0.000	0.000	0.000	0.000
410	A	409	LYS	1	0.934	0.961	11.979	-56.968	-56.968	0.000	0.000	0.000	0.000
411	A	410	SER	0	-0.068	-0.031	11.513	-0.744	-0.744	0.000	0.000	0.000	0.000
412	A	411	LEU	0	0.053	0.007	7.744	-0.961	-0.961	0.000	0.000	0.000	0.000
413	A	412	ARG	1	0.779	0.855	11.730	-69.300	-69.300	0.000	0.000	0.000	0.000
414	A	413	GLN	0	-0.018	-0.024	14.970	-1.827	-1.827	0.000	0.000	0.000	0.000
415	A	414	ALA	0	0.040	0.028	13.260	-2.681	-2.681	0.000	0.000	0.000	0.000
416	A	415	GLU	-1	-0.871	-0.912	14.517	63.055	63.055	0.000	0.000	0.000	0.000
417	A	416	GLN	0	-0.006	-0.008	16.157	-3.330	-3.330	0.000	0.000	0.000	0.000
418	A	417	CYS	0	-0.018	-0.003	18.425	-3.171	-3.171	0.000	0.000	0.000	0.000
419	A	418	TRP	0	-0.037	-0.012	17.781	-1.479	-1.479	0.000	0.000	0.000	0.000
420	A	419	LYS	1	0.949	0.982	19.678	-56.404	-56.404	0.000	0.000	0.000	0.000
421	A	420	GLN	0	-0.097	-0.059	21.818	-1.510	-1.510	0.000	0.000	0.000	0.000
422	A	421	GLY	0	0.009	0.024	23.176	-2.091	-2.091	0.000	0.000	0.000	0.000
423	A	422	ALA	0	-0.058	-0.021	23.374	-1.652	-1.652	0.000	0.000	0.000	0.000
424	A	423	ASP	-1	-0.814	-0.928	22.820	51.149	51.149	0.000	0.000	0.000	0.000
425	A	424	PRO	0	0.040	0.017	18.643	-0.726	-0.726	0.000	0.000	0.000	0.000
426	A	425	VAL	0	-0.003	-0.006	20.721	0.004	0.004	0.000	0.000	0.000	0.000
427	A	426	GLU	-1	-0.850	-0.921	22.609	41.019	41.019	0.000	0.000	0.000	0.000
428	A	427	PHE	0	0.012	0.004	19.388	-1.089	-1.089	0.000	0.000	0.000	0.000
429	A	428	ALA	0	-0.025	-0.012	20.270	-0.076	-0.076	0.000	0.000	0.000	0.000
430	A	429	LYS	1	0.789	0.900	21.699	-41.963	-41.963	0.000	0.000	0.000	0.000
431	A	430	ASP	-1	-0.927	-0.946	24.718	41.196	41.196	0.000	0.000	0.000	0.000
432	A	431	HIS	1	0.779	0.881	20.242	-50.484	-50.484	0.000	0.000	0.000	0.000
433	A	432	ARG	1	1.031	1.024	20.308	-50.033	-50.033	0.000	0.000	0.000	0.000
434	A	433	GLU	-1	-0.866	-0.930	16.140	56.822	56.822	0.000	0.000	0.000	0.000
435	A	434	PHE	0	0.013	0.003	14.763	3.446	3.446	0.000	0.000	0.000	0.000
436	A	435	ALA	0	0.009	0.002	16.602	1.871	1.871	0.000	0.000	0.000	0.000
437	A	436	ARG	1	0.724	0.827	17.388	-56.131	-56.131	0.000	0.000	0.000	0.000
438	A	437	ALA	0	0.017	0.023	12.718	2.094	2.094	0.000	0.000	0.000	0.000
439	A	438	PHE	0	-0.017	-0.018	14.083	3.287	3.287	0.000	0.000	0.000	0.000
440	A	439	GLU	-1	-0.919	-0.975	16.658	54.065	54.065	0.000	0.000	0.000	0.000
441	A	440	SER	0	-0.042	0.000	12.066	-0.409	-0.409	0.000	0.000	0.000	0.000
442	A	441	PHE	0	-0.002	0.009	8.275	4.039	4.039	0.000	0.000	0.000	0.000
443	A	442	PRO	0	0.066	0.036	12.973	-0.919	-0.919	0.000	0.000	0.000	0.000
444	A	443	GLN	0	0.003	-0.010	14.144	-0.922	-0.922	0.000	0.000	0.000	0.000
445	A	444	ASP	-1	-0.778	-0.874	10.228	98.917	98.917	0.000	0.000	0.000	0.000
446	A	445	ALA	0	-0.021	-0.011	13.890	-1.879	-1.879	0.000	0.000	0.000	0.000
447	A	446	ASP	-1	-0.813	-0.881	16.823	53.880	53.880	0.000	0.000	0.000	0.000
448	A	447	LYS	1	0.912	0.959	15.528	-68.786	-68.786	0.000	0.000	0.000	0.000
449	A	448	LEU	0	-0.037	-0.015	13.314	-1.888	-1.888	0.000	0.000	0.000	0.000
450	A	449	TYR	0	-0.031	-0.018	16.066	-3.641	-3.641	0.000	0.000	0.000	0.000
451	A	450	PRO	0	0.023	0.018	20.704	-1.322	-1.322	0.000	0.000	0.000	0.000
452	A	451	ASN	0	-0.043	-0.026	22.926	0.117	0.117	0.000	0.000	0.000	0.000
453	A	452	TRP	0	0.004	-0.020	19.739	-2.083	-2.083	0.000	0.000	0.000	0.000
454	A	453	ARG	1	0.833	0.901	20.613	-53.904	-53.904	0.000	0.000	0.000	0.000
455	A	454	ALA	0	-0.059	-0.010	25.016	-1.150	-1.150	0.000	0.000	0.000	0.000
456	A	455	LYS	1	0.989	1.005	25.890	-46.440	-46.440	0.000	0.000	0.000	0.000
457	B	1	MET	0	0.008	-0.012	10.867	0.813	0.813	0.000	0.000	0.000	0.000
458	B	2	ASP	-1	-0.833	-0.883	13.217	65.029	65.029	0.000	0.000	0.000	0.000
459	B	3	GLN	0	0.005	-0.004	8.974	-2.313	-2.313	0.000	0.000	0.000	0.000
460	B	4	SER	0	0.011	-0.034	14.498	-0.968	-0.968	0.000	0.000	0.000	0.000
461	B	5	ASN	0	-0.010	-0.010	17.833	-2.061	-2.061	0.000	0.000	0.000	0.000
462	B	6	ARG	1	0.783	0.895	11.156	-82.983	-82.983	0.000	0.000	0.000	0.000
463	B	7	TYR	0	-0.021	-0.015	10.993	0.931	0.931	0.000	0.000	0.000	0.000
464	B	8	ALA	0	-0.004	0.003	16.458	0.158	0.158	0.000	0.000	0.000	0.000
465	B	9	ASN	0	0.015	0.005	19.901	-2.547	-2.547	0.000	0.000	0.000	0.000
466	B	10	LEU	0	0.020	0.004	23.333	-0.624	-0.624	0.000	0.000	0.000	0.000
467	B	11	ASN	0	-0.037	-0.005	26.039	-1.919	-1.919	0.000	0.000	0.000	0.000
468	B	12	LEU	0	-0.046	-0.009	23.877	-1.376	-1.376	0.000	0.000	0.000	0.000
469	B	13	LYS	1	1.011	1.005	28.023	-35.074	-35.074	0.000	0.000	0.000	0.000
470	B	14	GLU	-1	-0.694	-0.838	27.387	43.670	43.670	0.000	0.000	0.000	0.000
471	B	15	SER	0	-0.002	-0.010	29.373	0.138	0.138	0.000	0.000	0.000	0.000
472	B	16	GLU	-1	-0.971	-0.989	31.421	36.519	36.519	0.000	0.000	0.000	0.000
473	B	17	LEU	0	-0.004	0.011	25.076	0.146	0.146	0.000	0.000	0.000	0.000
474	B	18	ILE	0	-0.024	-0.008	27.982	0.421	0.421	0.000	0.000	0.000	0.000
475	B	19	ALA	0	-0.043	-0.021	29.553	-0.173	-0.173	0.000	0.000	0.000	0.000
476	B	20	GLY	0	0.002	0.010	29.764	-0.588	-0.588	0.000	0.000	0.000	0.000
477	B	21	GLY	0	-0.023	-0.012	28.335	-0.069	-0.069	0.000	0.000	0.000	0.000
478	B	22	ARG	1	0.830	0.905	24.790	-44.552	-44.552	0.000	0.000	0.000	0.000
479	B	23	HIS	0	0.057	0.017	21.406	0.599	0.599	0.000	0.000	0.000	0.000
480	B	24	VAL	0	-0.017	0.002	19.096	-2.031	-2.031	0.000	0.000	0.000	0.000
481	B	25	LEU	0	-0.030	0.010	20.561	2.110	2.110	0.000	0.000	0.000	0.000
482	B	26	CYS	0	-0.026	0.002	16.760	-1.246	-1.246	0.000	0.000	0.000	0.000
483	B	27	ALA	0	0.038	0.030	19.938	0.473	0.473	0.000	0.000	0.000	0.000
484	B	28	TYR	0	-0.020	-0.045	14.349	0.026	0.026	0.000	0.000	0.000	0.000
485	B	29	ILE	0	0.003	0.014	19.452	-1.771	-1.771	0.000	0.000	0.000	0.000
486	B	30	MET	0	-0.050	-0.026	16.100	2.603	2.603	0.000	0.000	0.000	0.000
487	B	31	LYS	1	0.918	0.961	18.190	-58.051	-58.051	0.000	0.000	0.000	0.000
488	B	32	PRO	0	0.037	0.008	16.941	3.488	3.488	0.000	0.000	0.000	0.000
489	B	33	LYS	1	0.808	0.907	12.122	-89.730	-89.730	0.000	0.000	0.000	0.000
490	B	34	ALA	0	-0.005	-0.012	17.397	-0.489	-0.489	0.000	0.000	0.000	0.000
491	B	35	GLY	0	-0.017	-0.012	19.016	1.635	1.635	0.000	0.000	0.000	0.000
492	B	36	PHE	0	0.000	-0.003	12.896	3.087	3.087	0.000	0.000	0.000	0.000
493	B	37	GLY	0	0.023	0.028	16.138	-2.922	-2.922	0.000	0.000	0.000	0.000
494	B	38	ASN	0	0.040	0.018	17.535	0.870	0.870	0.000	0.000	0.000	0.000
495	B	39	PHE	0	0.064	0.036	18.867	3.791	3.791	0.000	0.000	0.000	0.000
496	B	40	ILE	0	0.047	0.017	19.285	2.728	2.728	0.000	0.000	0.000	0.000
497	B	41	GLN	0	-0.028	-0.024	16.589	2.990	2.990	0.000	0.000	0.000	0.000
498	B	42	THR	0	-0.019	-0.018	14.558	5.467	5.467	0.000	0.000	0.000	0.000
499	B	43	ALA	0	-0.003	-0.011	14.468	5.069	5.069	0.000	0.000	0.000	0.000
500	B	44	ALA	0	-0.020	-0.001	15.502	2.182	2.182	0.000	0.000	0.000	0.000
501	B	45	HIS	1	0.779	0.881	7.050	-113.928	-113.928	0.000	0.000	0.000	0.000
502	B	46	PHE	0	0.025	0.000	10.791	8.808	8.808	0.000	0.000	0.000	0.000
503	B	47	ALA	0	0.045	0.027	11.193	4.206	4.206	0.000	0.000	0.000	0.000
504	B	48	ALA	0	0.000	0.016	9.565	1.514	1.514	0.000	0.000	0.000	0.000
505	B	49	GLU	-1	-0.793	-0.908	5.554	179.052	179.052	0.000	0.000	0.000	0.000
506	B	50	SER	0	-0.029	-0.012	7.577	5.462	5.462	0.000	0.000	0.000	0.000
507	B	51	SER	0	-0.043	-0.036	10.231	-7.292	-7.292	0.000	0.000	0.000	0.000
508	B	52	THR	0	-0.017	-0.045	10.188	5.086	5.086	0.000	0.000	0.000	0.000
509	B	53	GLY	0	-0.005	0.005	7.832	0.641	0.641	0.000	0.000	0.000	0.000
513	B	57	GLU	-1	-0.938	-0.975	6.904	79.282	79.282	0.000	0.000	0.000	0.000
514	B	58	VAL	0	-0.011	-0.004	5.642	3.982	3.982	0.000	0.000	0.000	0.000
515	B	59	SER	0	-0.009	-0.016	8.787	-6.444	-6.444	0.000	0.000	0.000	0.000
516	B	60	THR	0	-0.024	-0.046	9.494	-4.609	-4.609	0.000	0.000	0.000	0.000
517	B	61	THR	0	-0.059	-0.017	10.432	-0.780	-0.780	0.000	0.000	0.000	0.000
518	B	62	ASP	-1	-0.801	-0.896	12.680	61.082	61.082	0.000	0.000	0.000	0.000
519	B	63	ASP	-1	-0.881	-0.973	16.198	55.562	55.562	0.000	0.000	0.000	0.000
520	B	64	PHE	0	-0.081	-0.040	17.958	-1.888	-1.888	0.000	0.000	0.000	0.000
521	B	65	THR	0	-0.008	-0.015	12.209	1.345	1.345	0.000	0.000	0.000	0.000
522	B	66	ARG	1	0.935	0.973	15.338	-63.351	-63.351	0.000	0.000	0.000	0.000
523	B	67	GLY	0	-0.036	0.006	16.636	-0.970	-0.970	0.000	0.000	0.000	0.000
524	B	68	VAL	0	-0.061	-0.031	15.325	-1.728	-1.728	0.000	0.000	0.000	0.000
525	B	69	ASP	-1	-0.712	-0.809	14.232	77.822	77.822	0.000	0.000	0.000	0.000
526	B	70	ALA	0	-0.021	-0.010	14.931	-3.753	-3.753	0.000	0.000	0.000	0.000
527	B	71	LEU	0	-0.036	-0.016	16.447	1.190	1.190	0.000	0.000	0.000	0.000
528	B	72	VAL	0	0.011	0.001	17.899	-1.453	-1.453	0.000	0.000	0.000	0.000
529	B	73	TYR	0	-0.058	-0.059	20.266	-0.595	-0.595	0.000	0.000	0.000	0.000
530	B	74	GLU	-1	-0.879	-0.956	23.328	41.268	41.268	0.000	0.000	0.000	0.000
531	B	75	VAL	0	-0.042	-0.024	22.031	2.660	2.660	0.000	0.000	0.000	0.000
532	B	76	ASP	-1	-0.817	-0.897	24.700	39.998	39.998	0.000	0.000	0.000	0.000
533	B	77	GLU	-1	-0.922	-0.962	24.317	49.743	49.743	0.000	0.000	0.000	0.000
534	B	78	ALA	0	-0.032	-0.008	25.854	0.444	0.444	0.000	0.000	0.000	0.000
535	B	79	ASN	0	-0.081	-0.056	27.846	-0.817	-0.817	0.000	0.000	0.000	0.000
536	B	80	SER	0	-0.062	-0.027	22.716	1.133	1.133	0.000	0.000	0.000	0.000
537	B	81	LEU	0	0.006	0.016	22.356	2.542	2.542	0.000	0.000	0.000	0.000
538	B	82	MET	0	-0.018	-0.002	15.672	0.346	0.346	0.000	0.000	0.000	0.000
539	B	83	LYS	1	0.834	0.931	20.592	-43.722	-43.722	0.000	0.000	0.000	0.000
540	B	84	ILE	0	0.001	-0.001	15.339	0.270	0.270	0.000	0.000	0.000	0.000
541	B	85	ALA	0	-0.015	-0.008	19.423	-1.293	-1.293	0.000	0.000	0.000	0.000
542	B	86	TYR	0	0.017	-0.025	13.465	3.487	3.487	0.000	0.000	0.000	0.000
543	B	87	PRO	0	0.034	0.035	17.724	-2.772	-2.772	0.000	0.000	0.000	0.000
544	B	88	ILE	0	0.008	-0.005	18.458	2.203	2.203	0.000	0.000	0.000	0.000
545	B	89	GLU	-1	-0.907	-0.959	19.212	52.361	52.361	0.000	0.000	0.000	0.000
546	B	90	LEU	0	-0.032	-0.010	13.352	1.513	1.513	0.000	0.000	0.000	0.000
547	B	91	PHE	0	-0.028	0.003	14.541	2.964	2.964	0.000	0.000	0.000	0.000
548	B	92	ASP	-1	-0.722	-0.873	14.213	63.502	63.502	0.000	0.000	0.000	0.000
549	B	93	ARG	1	0.829	0.903	16.271	-55.629	-55.629	0.000	0.000	0.000	0.000
550	B	94	ASN	0	-0.029	-0.008	19.395	3.243	3.243	0.000	0.000	0.000	0.000
551	B	95	VAL	0	-0.034	-0.043	20.226	-1.635	-1.635	0.000	0.000	0.000	0.000
552	B	96	ILE	0	-0.068	-0.023	22.734	-1.875	-1.875	0.000	0.000	0.000	0.000
553	B	97	ASP	-1	-0.775	-0.899	24.961	42.666	42.666	0.000	0.000	0.000	0.000
554	B	98	GLY	0	-0.021	-0.006	24.147	-0.998	-0.998	0.000	0.000	0.000	0.000
555	B	99	ARG	1	0.824	0.924	24.297	-39.727	-39.727	0.000	0.000	0.000	0.000
556	B	100	ALA	0	-0.017	-0.017	20.783	1.955	1.955	0.000	0.000	0.000	0.000
557	B	101	MET	0	-0.044	0.013	15.969	0.292	0.292	0.000	0.000	0.000	0.000
558	B	102	ILE	0	0.008	-0.017	17.419	2.037	2.037	0.000	0.000	0.000	0.000
559	B	103	ALA	0	0.019	0.006	13.429	2.829	2.829	0.000	0.000	0.000	0.000
560	B	104	SER	0	0.023	0.030	12.530	3.863	3.863	0.000	0.000	0.000	0.000
561	B	105	PHE	0	0.022	-0.001	12.799	3.867	3.867	0.000	0.000	0.000	0.000
562	B	106	LEU	0	0.006	0.015	12.538	2.141	2.141	0.000	0.000	0.000	0.000
563	B	107	THR	0	0.007	0.011	7.361	2.189	2.189	0.000	0.000	0.000	0.000
564	B	108	LEU	0	-0.012	-0.001	8.451	7.941	7.941	0.000	0.000	0.000	0.000
565	B	109	THR	0	-0.039	-0.033	10.654	1.962	1.962	0.000	0.000	0.000	0.000
566	B	110	ILE	0	-0.067	-0.024	11.195	-2.246	-2.246	0.000	0.000	0.000	0.000
567	B	111	GLY	0	0.111	0.053	7.373	0.192	0.192	0.000	0.000	0.000	0.000
570	B	114	GLN	0	-0.002	-0.005	7.856	-8.584	-8.584	0.000	0.000	0.000	0.000
571	B	115	GLY	0	0.003	0.003	5.718	-4.605	-4.605	0.000	0.000	0.000	0.000
572	B	116	MET	0	-0.034	0.004	6.650	5.470	5.470	0.000	0.000	0.000	0.000
573	B	117	GLY	0	0.050	0.030	8.380	-8.667	-8.667	0.000	0.000	0.000	0.000
574	B	118	ASP	-1	-0.840	-0.910	10.096	93.225	93.225	0.000	0.000	0.000	0.000
575	B	119	VAL	0	-0.001	-0.001	12.179	-7.604	-7.604	0.000	0.000	0.000	0.000
576	B	120	GLU	-1	-0.905	-0.942	12.943	61.807	61.807	0.000	0.000	0.000	0.000
577	B	121	TYR	0	-0.020	-0.028	14.567	0.271	0.271	0.000	0.000	0.000	0.000
578	B	122	ALA	0	0.030	0.007	13.897	-1.673	-1.673	0.000	0.000	0.000	0.000
579	B	123	LYS	1	0.807	0.942	14.975	-52.471	-52.471	0.000	0.000	0.000	0.000
580	B	124	MET	0	-0.001	0.007	15.551	-3.304	-3.304	0.000	0.000	0.000	0.000
581	B	125	TYR	0	-0.023	-0.039	18.381	-0.990	-0.990	0.000	0.000	0.000	0.000
582	B	126	ASP	-1	-0.741	-0.886	21.584	43.010	43.010	0.000	0.000	0.000	0.000
583	B	127	PHE	0	0.009	-0.003	20.126	2.585	2.585	0.000	0.000	0.000	0.000
584	B	128	TYR	0	0.014	0.028	22.176	-2.479	-2.479	0.000	0.000	0.000	0.000
585	B	129	VAL	0	0.015	0.010	23.219	2.181	2.181	0.000	0.000	0.000	0.000
586	B	130	PRO	0	0.033	0.034	23.974	-1.981	-1.981	0.000	0.000	0.000	0.000
587	B	131	PRO	0	0.102	0.033	26.835	0.744	0.744	0.000	0.000	0.000	0.000
588	B	132	ALA	0	-0.051	-0.032	26.892	-0.115	-0.115	0.000	0.000	0.000	0.000
589	B	133	TYR	0	0.016	0.001	18.521	0.448	0.448	0.000	0.000	0.000	0.000
590	B	134	LEU	0	0.032	0.012	24.676	0.585	0.585	0.000	0.000	0.000	0.000
591	B	135	LYS	1	0.924	0.962	26.616	-39.537	-39.537	0.000	0.000	0.000	0.000
592	B	136	LEU	0	-0.085	-0.038	23.898	-0.887	-0.887	0.000	0.000	0.000	0.000
593	B	137	PHE	0	0.020	0.017	20.327	1.255	1.255	0.000	0.000	0.000	0.000
594	B	138	ASP	-1	-0.819	-0.891	25.430	41.696	41.696	0.000	0.000	0.000	0.000
595	B	139	GLY	0	0.012	0.014	27.274	-1.565	-1.565	0.000	0.000	0.000	0.000
596	B	140	PRO	0	-0.021	0.002	29.296	-0.068	-0.068	0.000	0.000	0.000	0.000
597	B	141	SER	0	-0.026	-0.017	31.683	-0.288	-0.288	0.000	0.000	0.000	0.000
598	B	142	THR	0	-0.038	-0.007	34.165	-1.329	-1.329	0.000	0.000	0.000	0.000
599	B	143	THR	0	-0.008	-0.005	35.035	0.579	0.579	0.000	0.000	0.000	0.000
600	B	144	ILE	0	0.096	0.037	37.282	-0.411	-0.411	0.000	0.000	0.000	0.000
601	B	145	LYS	1	0.941	0.990	39.577	-29.251	-29.251	0.000	0.000	0.000	0.000
602	B	146	ASP	-1	-0.828	-0.925	39.733	28.803	28.803	0.000	0.000	0.000	0.000
603	B	147	LEU	0	0.025	0.024	38.208	-0.400	-0.400	0.000	0.000	0.000	0.000
604	B	148	TRP	0	-0.022	-0.012	42.505	-0.508	-0.508	0.000	0.000	0.000	0.000
605	B	149	ARG	1	0.854	0.916	43.460	-27.496	-27.496	0.000	0.000	0.000	0.000
606	B	150	VAL	0	-0.028	0.005	44.202	-0.603	-0.603	0.000	0.000	0.000	0.000
607	B	151	LEU	0	-0.037	-0.026	44.688	-0.380	-0.380	0.000	0.000	0.000	0.000
608	B	152	GLY	0	0.028	0.040	48.352	-0.459	-0.459	0.000	0.000	0.000	0.000
609	B	153	ARG	1	0.768	0.881	46.687	-25.753	-25.753	0.000	0.000	0.000	0.000
610	B	154	PRO	0	0.004	-0.004	49.536	0.117	0.117	0.000	0.000	0.000	0.000
611	B	155	VAL	0	0.001	-0.004	45.916	0.474	0.474	0.000	0.000	0.000	0.000
612	B	156	ILE	0	0.010	-0.007	44.971	0.705	0.705	0.000	0.000	0.000	0.000
613	B	157	ASN	0	-0.022	-0.011	44.982	0.006	0.006	0.000	0.000	0.000	0.000
614	B	158	GLY	0	0.063	0.025	45.576	-0.533	-0.533	0.000	0.000	0.000	0.000
615	B	159	GLY	0	-0.015	0.002	45.849	-0.412	-0.412	0.000	0.000	0.000	0.000
616	B	160	PHE	0	0.044	0.015	41.735	0.485	0.485	0.000	0.000	0.000	0.000
617	B	161	ILE	0	-0.022	0.001	41.134	-0.583	-0.583	0.000	0.000	0.000	0.000
618	B	162	VAL	0	-0.014	0.005	42.285	0.544	0.544	0.000	0.000	0.000	0.000
619	B	163	GLY	0	0.067	0.020	40.619	-0.181	-0.181	0.000	0.000	0.000	0.000
620	B	164	THR	0	-0.046	-0.031	39.939	-0.024	-0.024	0.000	0.000	0.000	0.000
621	B	165	THR	0	0.044	-0.001	34.349	0.100	0.100	0.000	0.000	0.000	0.000
622	B	166	ILE	0	-0.004	0.001	37.517	-0.605	-0.605	0.000	0.000	0.000	0.000
623	B	167	LYS	1	0.868	0.913	34.199	-32.270	-32.270	0.000	0.000	0.000	0.000
624	B	168	PRO	0	0.011	0.037	38.404	-0.791	-0.791	0.000	0.000	0.000	0.000
625	B	169	LYS	1	0.791	0.887	30.259	-36.421	-36.421	0.000	0.000	0.000	0.000
626	B	170	LEU	0	-0.037	-0.024	30.736	0.334	0.334	0.000	0.000	0.000	0.000
627	B	171	GLY	0	0.037	0.010	35.288	-0.296	-0.296	0.000	0.000	0.000	0.000
628	B	172	LEU	0	-0.006	0.015	38.455	-0.700	-0.700	0.000	0.000	0.000	0.000
629	B	173	ARG	1	0.941	0.980	40.010	-26.126	-26.126	0.000	0.000	0.000	0.000
630	B	174	PRO	0	0.053	0.019	41.506	-0.237	-0.237	0.000	0.000	0.000	0.000
631	B	175	GLN	0	0.011	-0.007	42.953	0.045	0.045	0.000	0.000	0.000	0.000
632	B	176	PRO	0	-0.017	-0.017	44.493	-0.257	-0.257	0.000	0.000	0.000	0.000
633	B	177	PHE	0	0.050	0.033	37.734	-0.173	-0.173	0.000	0.000	0.000	0.000
634	B	178	ALA	0	0.038	0.010	42.989	-0.009	-0.009	0.000	0.000	0.000	0.000
635	B	179	ASN	0	-0.037	-0.016	45.225	-0.435	-0.435	0.000	0.000	0.000	0.000
636	B	180	ALA	0	0.031	0.028	43.714	-0.373	-0.373	0.000	0.000	0.000	0.000
637	B	181	CYS	0	-0.043	-0.011	42.635	0.168	0.168	0.000	0.000	0.000	0.000
638	B	182	TYR	0	-0.027	-0.017	44.914	-0.333	-0.333	0.000	0.000	0.000	0.000
639	B	183	ASP	-1	-0.879	-0.944	48.253	23.457	23.457	0.000	0.000	0.000	0.000
640	B	184	PHE	0	0.031	0.026	43.901	-0.324	-0.324	0.000	0.000	0.000	0.000
641	B	185	TRP	0	0.046	0.010	42.975	-0.389	-0.389	0.000	0.000	0.000	0.000
642	B	186	LEU	0	-0.049	-0.015	48.096	-0.414	-0.414	0.000	0.000	0.000	0.000
643	B	187	GLY	0	-0.072	-0.036	49.949	-0.467	-0.467	0.000	0.000	0.000	0.000
644	B	188	GLY	0	-0.034	-0.014	46.573	0.014	0.014	0.000	0.000	0.000	0.000
645	B	189	ASP	-1	-0.791	-0.878	44.696	25.108	25.108	0.000	0.000	0.000	0.000
646	B	190	PHE	0	-0.012	-0.015	36.146	0.016	0.016	0.000	0.000	0.000	0.000
647	B	191	ILE	0	0.002	0.016	39.460	-0.089	-0.089	0.000	0.000	0.000	0.000
648	B	192	KCX	-1	-0.549	-0.796	31.771	35.764	35.764	0.000	0.000	0.000	0.000
649	B	193	ASN	0	0.055	0.005	33.224	-0.343	-0.343	0.000	0.000	0.000	0.000
650	B	194	ASP	0	0.194	0.032	33.071	0.462	0.462	0.000	0.000	0.000	0.000
651	B	195	GLU	0	0.114	-0.061	27.517	-0.279	-0.279	0.000	0.000	0.000	0.000
652	B	501	merge:B:AS	-1	-1.628	-0.941	26.960	36.210	36.210	0.000	0.000	0.000	0.000
653	B	196	PRO	0	-0.043	0.008	28.042	0.619	0.619	0.000	0.000	0.000	0.000
654	B	197	GLN	0	-0.076	-0.017	29.098	-0.294	-0.294	0.000	0.000	0.000	0.000
655	B	198	GLY	0	0.035	0.010	31.293	0.555	0.555	0.000	0.000	0.000	0.000
656	B	199	ASN	0	-0.046	-0.014	31.684	-2.248	-2.248	0.000	0.000	0.000	0.000
657	B	200	GLN	0	0.037	0.030	30.529	-0.548	-0.548	0.000	0.000	0.000	0.000
658	B	201	VAL	0	-0.004	-0.008	33.879	-0.789	-0.789	0.000	0.000	0.000	0.000
659	B	202	PHE	0	-0.026	-0.010	35.026	-0.923	-0.923	0.000	0.000	0.000	0.000
660	B	203	ALA	0	-0.036	-0.039	37.090	-0.974	-0.974	0.000	0.000	0.000	0.000
661	B	204	PRO	0	0.045	0.041	36.988	0.624	0.624	0.000	0.000	0.000	0.000
662	B	205	PHE	0	0.088	0.028	34.505	-0.733	-0.733	0.000	0.000	0.000	0.000
663	B	206	LYS	1	0.900	0.958	36.858	-30.555	-30.555	0.000	0.000	0.000	0.000
664	B	207	ASP	-1	-0.884	-0.952	39.848	26.608	26.608	0.000	0.000	0.000	0.000
665	B	208	THR	0	-0.019	-0.013	38.693	-0.776	-0.776	0.000	0.000	0.000	0.000
666	B	209	VAL	0	0.005	0.007	37.951	-0.471	-0.471	0.000	0.000	0.000	0.000
667	B	210	ARG	1	0.913	0.962	40.764	-27.393	-27.393	0.000	0.000	0.000	0.000
668	B	211	ALA	0	0.002	0.011	44.117	-0.561	-0.561	0.000	0.000	0.000	0.000
669	B	212	VAL	0	0.006	-0.004	40.820	-0.518	-0.518	0.000	0.000	0.000	0.000
670	B	213	ALA	0	0.025	0.016	44.038	-0.375	-0.375	0.000	0.000	0.000	0.000
671	B	214	ASP	-1	-0.897	-0.948	45.517	22.962	22.962	0.000	0.000	0.000	0.000
672	B	215	ALA	0	-0.017	-0.015	46.432	-0.526	-0.526	0.000	0.000	0.000	0.000
673	B	216	MET	0	-0.017	0.008	43.227	-0.354	-0.354	0.000	0.000	0.000	0.000
674	B	217	ARG	1	0.950	0.979	47.818	-24.566	-24.566	0.000	0.000	0.000	0.000
675	B	218	ARG	1	0.912	0.959	50.052	-23.702	-23.702	0.000	0.000	0.000	0.000
676	B	219	ALA	0	-0.001	-0.010	49.746	-0.429	-0.429	0.000	0.000	0.000	0.000
677	B	220	GLN	0	-0.014	-0.002	48.685	0.191	0.191	0.000	0.000	0.000	0.000
678	B	221	ASP	-1	-0.907	-0.934	52.541	21.562	21.562	0.000	0.000	0.000	0.000
679	B	222	LYS	1	0.835	0.927	55.054	-20.917	-20.917	0.000	0.000	0.000	0.000
680	B	223	THR	0	-0.076	-0.067	52.801	-0.238	-0.238	0.000	0.000	0.000	0.000
681	B	224	GLY	0	-0.011	0.011	55.605	-0.224	-0.224	0.000	0.000	0.000	0.000
682	B	225	GLU	-1	-0.930	-0.945	50.565	23.391	23.391	0.000	0.000	0.000	0.000
683	B	226	ALA	0	-0.010	-0.013	48.356	0.141	0.141	0.000	0.000	0.000	0.000
684	B	227	LYS	1	0.820	0.912	46.295	-24.040	-24.040	0.000	0.000	0.000	0.000
685	B	228	LEU	0	0.013	-0.007	41.336	0.232	0.232	0.000	0.000	0.000	0.000
686	B	229	PHE	0	-0.018	-0.026	37.014	-0.266	-0.266	0.000	0.000	0.000	0.000
687	B	230	SER	0	-0.020	0.000	33.900	0.380	0.380	0.000	0.000	0.000	0.000
688	B	231	PHE	0	0.030	0.007	34.820	-0.003	-0.003	0.000	0.000	0.000	0.000
689	B	232	ASN	0	0.035	0.038	28.410	1.685	1.685	0.000	0.000	0.000	0.000
690	B	233	ILE	0	-0.052	-0.025	28.862	-0.685	-0.685	0.000	0.000	0.000	0.000
691	B	234	THR	0	0.004	-0.013	23.771	1.288	1.288	0.000	0.000	0.000	0.000
692	B	235	ALA	0	0.006	-0.018	24.528	-0.878	-0.878	0.000	0.000	0.000	0.000
693	B	236	ASP	-1	-0.785	-0.876	20.310	53.205	53.205	0.000	0.000	0.000	0.000
694	B	237	ASP	-1	-0.800	-0.897	21.504	45.059	45.059	0.000	0.000	0.000	0.000
695	B	238	HIS	0	0.051	0.003	23.581	-2.337	-2.337	0.000	0.000	0.000	0.000
696	B	239	TYR	0	0.070	0.014	25.152	-0.645	-0.645	0.000	0.000	0.000	0.000
697	B	240	GLU	-1	-0.735	-0.839	27.137	35.529	35.529	0.000	0.000	0.000	0.000
698	B	241	MET	0	-0.067	-0.027	25.309	-0.479	-0.479	0.000	0.000	0.000	0.000
699	B	242	LEU	0	-0.014	-0.003	28.821	-1.111	-1.111	0.000	0.000	0.000	0.000
700	B	243	ALA	0	0.036	0.026	31.471	-1.190	-1.190	0.000	0.000	0.000	0.000
701	B	244	ARG	1	0.764	0.869	29.805	-38.609	-38.609	0.000	0.000	0.000	0.000
702	B	245	GLY	0	0.043	0.018	33.009	-0.924	-0.924	0.000	0.000	0.000	0.000
703	B	246	GLU	-1	-0.897	-0.964	34.531	32.295	32.295	0.000	0.000	0.000	0.000
704	B	247	PHE	0	0.009	0.002	36.996	-1.049	-1.049	0.000	0.000	0.000	0.000
705	B	248	ILE	0	-0.013	0.018	35.191	-0.899	-0.899	0.000	0.000	0.000	0.000
706	B	249	LEU	0	-0.023	-0.011	37.462	-0.766	-0.766	0.000	0.000	0.000	0.000
707	B	250	GLU	-1	-0.974	-0.975	40.604	26.864	26.864	0.000	0.000	0.000	0.000
708	B	251	THR	0	-0.088	-0.072	41.911	-0.838	-0.838	0.000	0.000	0.000	0.000
709	B	252	PHE	0	-0.048	-0.040	41.383	-0.599	-0.599	0.000	0.000	0.000	0.000
710	B	253	ALA	0	0.010	0.031	44.815	-0.580	-0.580	0.000	0.000	0.000	0.000
711	B	254	ASP	-1	-0.931	-0.960	46.351	24.283	24.283	0.000	0.000	0.000	0.000
712	B	255	ASN	0	0.000	-0.011	46.050	-0.203	-0.203	0.000	0.000	0.000	0.000
713	B	256	ALA	0	0.024	0.011	42.450	0.564	0.564	0.000	0.000	0.000	0.000
714	B	257	ASP	-1	-0.880	-0.944	41.564	27.127	27.127	0.000	0.000	0.000	0.000
715	B	258	HIS	1	0.803	0.898	42.714	-25.695	-25.695	0.000	0.000	0.000	0.000
716	B	259	ILE	0	-0.009	0.000	37.325	0.237	0.237	0.000	0.000	0.000	0.000
717	B	260	ALA	0	-0.043	-0.014	35.284	0.235	0.235	0.000	0.000	0.000	0.000
718	B	261	PHE	0	-0.012	-0.018	31.550	-0.141	-0.141	0.000	0.000	0.000	0.000
719	B	262	LEU	0	-0.007	0.000	28.586	0.647	0.647	0.000	0.000	0.000	0.000
720	B	263	VAL	0	0.007	-0.012	24.162	0.284	0.284	0.000	0.000	0.000	0.000
721	B	264	ASP	-1	-0.795	-0.916	23.103	43.220	43.220	0.000	0.000	0.000	0.000
722	B	265	GLY	0	-0.012	-0.018	22.002	1.814	1.814	0.000	0.000	0.000	0.000
723	B	266	TYR	0	-0.062	-0.017	15.477	2.014	2.014	0.000	0.000	0.000	0.000
724	B	267	VAL	0	-0.012	-0.009	17.387	2.877	2.877	0.000	0.000	0.000	0.000
725	B	268	ALA	0	0.026	0.008	17.315	2.221	2.221	0.000	0.000	0.000	0.000
726	B	269	GLY	0	0.030	0.019	17.046	1.953	1.953	0.000	0.000	0.000	0.000
727	B	270	PRO	0	-0.008	-0.024	16.363	-3.509	-3.509	0.000	0.000	0.000	0.000
728	B	271	ALA	0	0.041	0.039	17.956	-2.397	-2.397	0.000	0.000	0.000	0.000
729	B	272	ALA	0	0.020	0.011	19.783	-2.329	-2.329	0.000	0.000	0.000	0.000
730	B	273	VAL	0	-0.017	-0.003	22.042	-2.241	-2.241	0.000	0.000	0.000	0.000
731	B	274	THR	0	0.048	-0.002	21.570	-2.193	-2.193	0.000	0.000	0.000	0.000
732	B	275	THR	0	-0.016	0.006	23.420	-1.652	-1.652	0.000	0.000	0.000	0.000
733	B	276	ALA	0	0.018	0.012	25.652	-1.497	-1.497	0.000	0.000	0.000	0.000
734	B	277	ARG	1	0.802	0.916	26.800	-39.993	-39.993	0.000	0.000	0.000	0.000
735	B	278	ARG	1	0.746	0.832	25.004	-45.171	-45.171	0.000	0.000	0.000	0.000
736	B	279	ALA	0	-0.022	0.010	29.063	-0.979	-0.979	0.000	0.000	0.000	0.000
737	B	280	PHE	0	0.000	-0.009	31.015	-1.289	-1.289	0.000	0.000	0.000	0.000
738	B	281	PRO	0	0.035	0.037	32.661	-0.301	-0.301	0.000	0.000	0.000	0.000
739	B	282	LYS	1	0.917	0.955	33.827	-29.349	-29.349	0.000	0.000	0.000	0.000
740	B	283	GLN	0	-0.017	-0.007	35.189	-1.277	-1.277	0.000	0.000	0.000	0.000
741	B	284	TYR	0	0.011	-0.003	34.032	1.054	1.054	0.000	0.000	0.000	0.000
742	B	285	LEU	0	0.020	0.016	27.446	-0.003	-0.003	0.000	0.000	0.000	0.000
743	B	286	HIS	0	-0.005	-0.037	30.292	-0.342	-0.342	0.000	0.000	0.000	0.000
744	B	287	TYR	0	0.023	0.005	21.180	0.789	0.789	0.000	0.000	0.000	0.000
745	B	288	HIS	0	0.203	0.092	26.138	-1.269	-1.269	0.000	0.000	0.000	0.000
746	B	289	ARG	1	0.785	0.851	23.306	-39.982	-39.982	0.000	0.000	0.000	0.000
747	B	290	ALA	0	0.041	0.029	22.929	1.290	1.290	0.000	0.000	0.000	0.000
748	B	291	GLY	0	0.059	0.028	20.076	1.596	1.596	0.000	0.000	0.000	0.000
749	B	292	HIS	1	0.888	0.943	19.358	-44.265	-44.265	0.000	0.000	0.000	0.000
750	B	293	GLY	0	-0.035	-0.006	20.050	1.338	1.338	0.000	0.000	0.000	0.000
751	B	294	ALA	0	0.044	0.024	16.973	-0.135	-0.135	0.000	0.000	0.000	0.000
752	B	295	VAL	0	-0.022	-0.010	14.721	1.957	1.957	0.000	0.000	0.000	0.000
753	B	296	THR	0	-0.053	-0.026	17.830	-1.979	-1.979	0.000	0.000	0.000	0.000
754	B	297	SER	0	-0.030	-0.026	21.139	-1.275	-1.275	0.000	0.000	0.000	0.000
755	B	298	PRO	0	0.017	-0.013	22.232	2.131	2.131	0.000	0.000	0.000	0.000
756	B	299	GLN	0	0.024	0.034	21.645	1.612	1.612	0.000	0.000	0.000	0.000
757	B	300	SER	0	-0.009	0.010	17.663	1.899	1.899	0.000	0.000	0.000	0.000
758	B	301	LYS	1	0.945	0.970	18.646	-52.135	-52.135	0.000	0.000	0.000	0.000
759	B	302	ARG	1	0.836	0.914	10.373	-84.017	-84.017	0.000	0.000	0.000	0.000
760	B	303	GLY	0	0.044	0.021	14.086	-3.263	-3.263	0.000	0.000	0.000	0.000
761	B	304	TYR	0	0.027	0.007	14.978	-1.461	-1.461	0.000	0.000	0.000	0.000
762	B	305	THR	0	0.041	0.022	18.060	-1.069	-1.069	0.000	0.000	0.000	0.000
763	B	306	ALA	0	0.064	0.014	21.680	0.845	0.845	0.000	0.000	0.000	0.000
764	B	307	PHE	0	0.040	0.034	24.153	-0.418	-0.418	0.000	0.000	0.000	0.000
765	B	308	VAL	0	0.033	0.015	18.849	-0.681	-0.681	0.000	0.000	0.000	0.000
766	B	309	LEU	0	-0.005	-0.006	19.871	0.262	0.262	0.000	0.000	0.000	0.000
767	B	310	SER	0	-0.007	-0.022	21.882	-0.863	-0.863	0.000	0.000	0.000	0.000
768	B	311	LYS	1	0.808	0.890	23.786	-45.665	-45.665	0.000	0.000	0.000	0.000
769	B	312	MET	0	-0.037	-0.019	17.743	0.474	0.474	0.000	0.000	0.000	0.000
770	B	313	ALA	0	0.040	0.027	22.326	-0.385	-0.385	0.000	0.000	0.000	0.000
771	B	314	ARG	1	0.788	0.900	24.557	-37.505	-37.505	0.000	0.000	0.000	0.000
772	B	315	LEU	0	-0.014	-0.020	22.743	-0.973	-0.973	0.000	0.000	0.000	0.000
773	B	316	GLN	0	0.002	-0.006	20.606	-0.523	-0.523	0.000	0.000	0.000	0.000
774	B	317	GLY	0	0.014	0.020	24.410	-0.358	-0.358	0.000	0.000	0.000	0.000
775	B	318	ALA	0	-0.011	-0.005	27.157	-1.083	-1.083	0.000	0.000	0.000	0.000
776	B	319	SER	0	0.003	0.006	28.907	-0.434	-0.434	0.000	0.000	0.000	0.000
777	B	320	GLY	0	0.002	-0.001	31.487	-1.088	-1.088	0.000	0.000	0.000	0.000
778	B	321	ILE	0	0.002	0.003	25.014	1.116	1.116	0.000	0.000	0.000	0.000
779	B	322	HIS	0	-0.009	0.021	28.217	-1.162	-1.162	0.000	0.000	0.000	0.000
780	B	323	THR	0	-0.002	-0.009	28.122	1.202	1.202	0.000	0.000	0.000	0.000
781	B	324	GLY	0	0.010	0.012	30.128	0.363	0.363	0.000	0.000	0.000	0.000
782	B	325	THR	0	-0.011	-0.008	31.274	-0.773	-0.773	0.000	0.000	0.000	0.000
783	B	326	MET	0	-0.044	-0.010	33.126	-1.269	-1.269	0.000	0.000	0.000	0.000
784	B	327	GLY	0	0.051	0.036	33.983	-0.611	-0.611	0.000	0.000	0.000	0.000
785	B	328	PHE	0	-0.036	-0.017	35.412	-0.710	-0.710	0.000	0.000	0.000	0.000
786	B	329	GLY	0	0.015	0.011	36.040	-0.912	-0.912	0.000	0.000	0.000	0.000
787	B	330	LYS	1	0.733	0.858	32.412	-34.180	-34.180	0.000	0.000	0.000	0.000
788	B	331	MET	0	-0.043	-0.008	29.263	0.570	0.570	0.000	0.000	0.000	0.000
789	B	332	GLU	-1	-0.848	-0.898	26.082	42.550	42.550	0.000	0.000	0.000	0.000
790	B	333	GLY	0	-0.036	-0.019	29.356	0.749	0.749	0.000	0.000	0.000	0.000
791	B	334	GLU	-1	-0.906	-0.933	31.162	33.567	33.567	0.000	0.000	0.000	0.000
792	B	335	ALA	0	0.059	0.024	33.320	0.090	0.090	0.000	0.000	0.000	0.000
793	B	336	ALA	0	-0.013	-0.028	33.161	-0.348	-0.348	0.000	0.000	0.000	0.000
794	B	337	ASP	-1	-0.839	-0.930	30.541	39.244	39.244	0.000	0.000	0.000	0.000
795	B	338	ARG	1	0.870	0.924	32.379	-31.111	-31.111	0.000	0.000	0.000	0.000
796	B	339	ALA	0	-0.001	-0.004	32.036	-0.247	-0.247	0.000	0.000	0.000	0.000
797	B	340	ILE	0	-0.032	-0.019	27.965	0.704	0.704	0.000	0.000	0.000	0.000
798	B	341	ALA	0	-0.019	-0.010	30.729	0.280	0.280	0.000	0.000	0.000	0.000
799	B	342	TYR	0	0.029	-0.001	33.568	-0.105	-0.105	0.000	0.000	0.000	0.000
800	B	343	MET	0	-0.026	0.011	28.399	0.000	0.000	0.000	0.000	0.000	0.000
801	B	344	ILE	0	-0.034	-0.024	28.812	0.597	0.597	0.000	0.000	0.000	0.000
802	B	345	THR	0	-0.032	-0.016	31.440	-0.065	-0.065	0.000	0.000	0.000	0.000
803	B	346	GLU	-1	-0.886	-0.929	35.008	30.073	30.073	0.000	0.000	0.000	0.000
804	B	347	ASP	-1	-0.882	-0.936	34.579	33.717	33.717	0.000	0.000	0.000	0.000
805	B	348	ALA	0	0.004	-0.002	34.730	0.680	0.680	0.000	0.000	0.000	0.000
806	B	349	ALA	0	-0.015	-0.005	32.541	-0.634	-0.634	0.000	0.000	0.000	0.000
807	B	350	ASP	-1	-0.864	-0.923	32.206	35.459	35.459	0.000	0.000	0.000	0.000
808	B	351	GLY	0	0.003	-0.009	28.390	-0.126	-0.126	0.000	0.000	0.000	0.000
809	B	352	PRO	0	-0.097	-0.047	26.280	-0.793	-0.793	0.000	0.000	0.000	0.000
810	B	353	TYR	0	-0.039	-0.030	25.128	-0.284	-0.284	0.000	0.000	0.000	0.000
811	B	354	PHE	0	-0.031	-0.008	23.105	-0.358	-0.358	0.000	0.000	0.000	0.000
812	B	355	HIS	1	0.838	0.929	28.505	-35.184	-35.184	0.000	0.000	0.000	0.000
813	B	356	GLN	0	-0.018	-0.020	27.092	2.586	2.586	0.000	0.000	0.000	0.000
814	B	357	GLU	-1	-0.832	-0.911	30.663	32.357	32.357	0.000	0.000	0.000	0.000
815	B	358	TRP	0	0.019	-0.014	27.060	2.058	2.058	0.000	0.000	0.000	0.000
816	B	359	LEU	0	-0.055	-0.031	31.764	0.294	0.294	0.000	0.000	0.000	0.000
817	B	360	GLY	0	0.019	0.017	34.881	-0.202	-0.202	0.000	0.000	0.000	0.000
818	B	361	MET	0	-0.060	-0.006	28.057	0.058	0.058	0.000	0.000	0.000	0.000
819	B	362	ASN	0	-0.025	-0.018	33.559	-1.040	-1.040	0.000	0.000	0.000	0.000
820	B	363	PRO	0	-0.001	0.015	32.869	1.091	1.091	0.000	0.000	0.000	0.000
821	B	364	THR	0	-0.023	-0.017	29.608	0.227	0.227	0.000	0.000	0.000	0.000
822	B	365	THR	0	-0.043	-0.039	32.608	-0.727	-0.727	0.000	0.000	0.000	0.000
823	B	366	PRO	0	0.025	0.008	33.039	0.919	0.919	0.000	0.000	0.000	0.000
824	B	367	ILE	0	-0.036	-0.002	31.957	-1.114	-1.114	0.000	0.000	0.000	0.000
825	B	368	ILE	0	-0.036	-0.024	32.970	0.923	0.923	0.000	0.000	0.000	0.000
826	B	369	SER	0	0.046	-0.003	32.730	-1.044	-1.044	0.000	0.000	0.000	0.000
827	B	370	GLY	0	0.065	0.032	33.015	0.904	0.904	0.000	0.000	0.000	0.000
828	B	371	GLY	0	-0.035	-0.024	34.143	-0.100	-0.100	0.000	0.000	0.000	0.000
829	B	372	MET	0	-0.030	-0.007	37.208	-0.462	-0.462	0.000	0.000	0.000	0.000
830	B	373	ASN	0	0.031	-0.015	39.644	-0.528	-0.528	0.000	0.000	0.000	0.000
831	B	374	ALA	0	0.039	0.010	43.369	0.116	0.116	0.000	0.000	0.000	0.000
832	B	375	LEU	0	-0.004	-0.005	46.413	-0.148	-0.148	0.000	0.000	0.000	0.000
833	B	376	ARG	1	0.823	0.886	39.542	-29.207	-29.207	0.000	0.000	0.000	0.000
834	B	377	MET	0	-0.053	-0.003	42.822	0.350	0.350	0.000	0.000	0.000	0.000
835	B	378	PRO	0	0.011	0.006	44.054	0.284	0.284	0.000	0.000	0.000	0.000
836	B	379	GLY	0	0.044	0.031	44.388	0.023	0.023	0.000	0.000	0.000	0.000
837	B	380	PHE	0	-0.001	-0.001	36.453	0.312	0.312	0.000	0.000	0.000	0.000
838	B	381	PHE	0	0.015	-0.018	41.343	0.507	0.507	0.000	0.000	0.000	0.000
839	B	382	ASP	-1	-0.886	-0.916	43.499	25.683	25.683	0.000	0.000	0.000	0.000
840	B	383	ASN	0	-0.048	-0.003	37.741	-0.072	-0.072	0.000	0.000	0.000	0.000
841	B	384	LEU	0	-0.042	-0.013	37.338	0.544	0.544	0.000	0.000	0.000	0.000
842	B	385	GLY	0	0.037	0.017	40.398	0.218	0.218	0.000	0.000	0.000	0.000
843	B	386	HIS	0	-0.029	-0.026	38.892	-1.167	-1.167	0.000	0.000	0.000	0.000
844	B	387	SER	0	0.016	-0.015	42.498	0.457	0.457	0.000	0.000	0.000	0.000
845	B	388	ASN	0	-0.049	-0.027	42.154	-0.634	-0.634	0.000	0.000	0.000	0.000
846	B	389	LEU	0	-0.013	-0.008	38.202	0.621	0.621	0.000	0.000	0.000	0.000
847	B	390	ILE	0	0.015	0.016	36.633	-0.750	-0.750	0.000	0.000	0.000	0.000
848	B	391	MET	0	-0.006	0.013	37.402	0.592	0.592	0.000	0.000	0.000	0.000
849	B	392	THR	0	-0.046	-0.009	35.917	-0.587	-0.587	0.000	0.000	0.000	0.000
850	B	393	ALA	0	0.021	0.007	37.980	0.397	0.397	0.000	0.000	0.000	0.000
851	B	394	GLY	0	-0.002	-0.004	38.258	-0.681	-0.681	0.000	0.000	0.000	0.000
852	B	395	GLY	0	0.014	-0.023	38.859	-0.789	-0.789	0.000	0.000	0.000	0.000
853	B	396	GLY	0	-0.040	-0.012	40.748	-0.702	-0.702	0.000	0.000	0.000	0.000
854	B	397	ALA	0	-0.026	-0.004	42.657	-0.732	-0.732	0.000	0.000	0.000	0.000
855	B	398	PHE	0	0.031	-0.012	41.506	-0.766	-0.766	0.000	0.000	0.000	0.000
856	B	399	GLY	0	0.047	0.022	44.240	-0.287	-0.287	0.000	0.000	0.000	0.000
857	B	400	HIS	0	-0.078	-0.017	45.305	-0.335	-0.335	0.000	0.000	0.000	0.000
858	B	401	VAL	0	-0.001	-0.010	48.418	-0.121	-0.121	0.000	0.000	0.000	0.000
859	B	402	ASP	-1	-0.854	-0.900	51.501	21.448	21.448	0.000	0.000	0.000	0.000
860	B	403	GLY	0	0.004	0.007	49.797	-0.245	-0.245	0.000	0.000	0.000	0.000
861	B	404	GLY	0	0.073	0.030	47.230	0.132	0.132	0.000	0.000	0.000	0.000
862	B	405	ALA	0	-0.005	0.012	48.024	0.185	0.185	0.000	0.000	0.000	0.000
863	B	406	ALA	0	-0.007	-0.014	50.650	-0.055	-0.055	0.000	0.000	0.000	0.000
864	B	407	GLY	0	0.078	0.032	47.705	0.029	0.029	0.000	0.000	0.000	0.000
865	B	408	ALA	0	0.003	0.030	46.740	0.270	0.270	0.000	0.000	0.000	0.000
866	B	409	LYS	1	0.922	0.957	47.770	-21.824	-21.824	0.000	0.000	0.000	0.000
867	B	410	SER	0	-0.067	-0.046	48.258	-0.028	-0.028	0.000	0.000	0.000	0.000
868	B	411	LEU	0	0.046	0.003	43.333	0.043	0.043	0.000	0.000	0.000	0.000
869	B	412	ARG	1	0.788	0.865	47.083	-24.526	-24.526	0.000	0.000	0.000	0.000
870	B	413	GLN	0	-0.023	-0.030	49.274	-0.094	-0.094	0.000	0.000	0.000	0.000
871	B	414	ALA	0	0.034	0.023	47.550	-0.222	-0.222	0.000	0.000	0.000	0.000
872	B	415	GLU	-1	-0.858	-0.914	46.104	25.169	25.169	0.000	0.000	0.000	0.000
873	B	416	GLN	0	0.002	-0.002	48.373	-0.333	-0.333	0.000	0.000	0.000	0.000
874	B	417	CYS	0	-0.020	0.003	51.565	-0.385	-0.385	0.000	0.000	0.000	0.000
875	B	418	TRP	0	-0.040	-0.026	46.346	-0.201	-0.201	0.000	0.000	0.000	0.000
876	B	419	LYS	1	0.920	0.977	48.414	-25.106	-25.106	0.000	0.000	0.000	0.000
877	B	420	GLN	0	-0.092	-0.055	51.362	-0.127	-0.127	0.000	0.000	0.000	0.000
878	B	421	GLY	0	0.005	0.019	53.257	-0.374	-0.374	0.000	0.000	0.000	0.000
879	B	422	ALA	0	-0.063	-0.023	54.270	-0.341	-0.341	0.000	0.000	0.000	0.000
880	B	423	ASP	-1	-0.823	-0.933	54.327	22.198	22.198	0.000	0.000	0.000	0.000
881	B	424	PRO	0	0.041	0.012	51.470	-0.320	-0.320	0.000	0.000	0.000	0.000
882	B	425	VAL	0	0.011	0.001	54.004	-0.168	-0.168	0.000	0.000	0.000	0.000
883	B	426	GLU	-1	-0.810	-0.909	56.615	19.447	19.447	0.000	0.000	0.000	0.000
884	B	427	PHE	0	0.021	0.011	54.316	-0.291	-0.291	0.000	0.000	0.000	0.000
885	B	428	ALA	0	-0.029	-0.014	55.633	-0.134	-0.134	0.000	0.000	0.000	0.000
886	B	429	LYS	1	0.822	0.921	57.223	-19.673	-19.673	0.000	0.000	0.000	0.000
887	B	430	ASP	-1	-0.929	-0.947	60.251	19.256	19.256	0.000	0.000	0.000	0.000
888	B	431	HIS	1	0.789	0.889	56.094	-21.142	-21.142	0.000	0.000	0.000	0.000
889	B	432	ARG	1	1.040	1.024	56.572	-20.311	-20.311	0.000	0.000	0.000	0.000
890	B	433	GLU	-1	-0.859	-0.927	52.992	21.651	21.651	0.000	0.000	0.000	0.000
891	B	434	PHE	0	0.001	0.000	49.598	0.370	0.370	0.000	0.000	0.000	0.000
892	B	435	ALA	0	0.010	0.001	52.701	0.286	0.286	0.000	0.000	0.000	0.000
893	B	436	ARG	1	0.744	0.838	54.179	-21.507	-21.507	0.000	0.000	0.000	0.000
894	B	437	ALA	0	0.032	0.031	48.936	0.249	0.249	0.000	0.000	0.000	0.000
895	B	438	PHE	0	-0.023	-0.017	49.775	0.447	0.447	0.000	0.000	0.000	0.000
896	B	439	GLU	-1	-0.930	-0.978	51.690	21.397	21.397	0.000	0.000	0.000	0.000
897	B	440	SER	0	-0.034	-0.002	48.596	0.044	0.044	0.000	0.000	0.000	0.000
898	B	441	PHE	0	-0.012	-0.002	44.497	0.424	0.424	0.000	0.000	0.000	0.000
899	B	442	PRO	0	0.058	0.033	47.888	0.101	0.101	0.000	0.000	0.000	0.000
900	B	443	GLN	0	0.006	-0.006	45.400	-0.491	-0.491	0.000	0.000	0.000	0.000
901	B	444	ASP	-1	-0.780	-0.865	43.601	27.813	27.813	0.000	0.000	0.000	0.000
902	B	445	ALA	0	-0.003	-0.004	46.413	-0.016	-0.016	0.000	0.000	0.000	0.000
903	B	446	ASP	-1	-0.838	-0.901	49.986	22.849	22.849	0.000	0.000	0.000	0.000
904	B	447	LYS	1	0.921	0.961	43.006	-27.353	-27.353	0.000	0.000	0.000	0.000
905	B	448	LEU	0	-0.061	-0.028	44.733	0.006	0.006	0.000	0.000	0.000	0.000
906	B	449	TYR	0	-0.029	-0.021	48.596	-0.313	-0.313	0.000	0.000	0.000	0.000
907	B	450	PRO	0	0.026	0.017	51.905	-0.410	-0.410	0.000	0.000	0.000	0.000
908	B	451	ASN	0	-0.029	-0.019	54.016	-0.078	-0.078	0.000	0.000	0.000	0.000
909	B	452	TRP	0	0.031	0.007	53.294	-0.561	-0.561	0.000	0.000	0.000	0.000
910	B	453	ARG	1	0.853	0.904	53.560	-22.373	-22.373	0.000	0.000	0.000	0.000
911	B	454	ALA	0	-0.054	-0.013	59.094	-0.301	-0.301	0.000	0.000	0.000	0.000
912	B	455	LYS	1	0.858	0.925	60.288	-20.487	-20.487	0.000	0.000	0.000	0.000
913	B	456	LEU	0	-0.019	0.019	56.971	-0.261	-0.261	0.000	0.000	0.000	0.000
915	B	500	CAP	-4	-3.158	-3.568	27.917	141.795	141.795	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #914(A:500:CAP)