FMO DATABASE

FMODB ID: YYVR2

Calculation Name: 5HAN-AB-Xray434

Preferred Name:

Target Type:

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

ligand 3-letter code: CAP

PDB ID: 5HAN

Chain ID: AB

ChEMBL ID:

UniProt ID: Q6N0W9

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI: 10.3390/ijms231911347

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	915
LigandResidueName	CAP
LigandFragmentNumber	914
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-27455767.57809
FMO2-HF: Nuclear repulsion	27097923.935126
FMO2-HF: Total energy	-357843.642964
FMO2-MP2: Total energy	-358876.495053

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.
-858.603	-847.567	165.412	-88.911	-87.527	-0.678

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.
-858.603	-847.567	165.412	-88.911	-87.527	0.678

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 : -3.195 / q_NPA : -3.603

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	0.010	0.004	2.270	-10.542	-8.859	6.289	-2.950	-5.022	0.014
166	A	166	ILE	0	0.005	0.004	5.168	1.939	2.065	-0.001	-0.003	-0.121	0.000
167	A	167	LYS	1	0.879	0.938	2.130	-238.803	-236.491	8.118	-4.397	-6.032	0.064
169	A	169	LYS	1	0.794	0.879	4.039	-165.058	-163.497	0.001	-0.926	-0.636	0.003
192	A	192	KCX	-1	-0.518	-0.816	1.805	173.192	169.563	21.306	-8.687	-8.990	-0.094
194	A	194	ASP	0	0.181	0.027	4.093	5.940	6.102	-0.001	-0.053	-0.107	0.000
195	A	195	GLU	0	0.098	-0.062	3.841	-15.073	-14.725	-0.001	-0.082	-0.265	0.000
289	A	288	HIS	0	0.281	0.165	1.859	6.756	3.757	13.882	-5.937	-4.946	-0.051
290	A	289	ARG	1	0.817	0.878	1.784	-284.038	-281.634	19.465	-12.631	-9.237	0.175
291	A	290	ALA	0	0.016	0.018	4.628	0.774	0.865	-0.001	-0.014	-0.076	0.000
293	A	292	HIS	0	0.028	0.044	3.478	-34.204	-32.720	0.042	-0.742	-0.784	0.006
323	A	322	HIS	0	0.037	0.045	1.811	-63.278	-61.376	13.194	-8.143	-6.953	0.106
324	A	323	THR	0	-0.014	-0.012	4.594	-4.723	-4.532	-0.001	-0.029	-0.161	0.000
325	A	324	GLY	0	0.032	0.026	3.160	-11.726	-9.837	0.154	-1.003	-1.040	0.009
326	A	325	THR	0	-0.019	-0.016	4.074	-26.222	-25.902	0.006	-0.125	-0.201	0.001
331	A	330	LYS	1	0.728	0.852	1.863	-279.695	-279.956	12.238	-6.631	-5.345	0.079
332	A	331	MET	0	-0.028	-0.004	2.449	-23.897	-20.398	1.667	-1.804	-3.362	0.019
333	A	332	GLU	-1	-0.834	-0.873	5.774	83.615	83.672	-0.001	-0.002	-0.053	0.000
369	A	368	ILE	0	-0.027	-0.016	5.052	17.438	17.656	-0.001	-0.005	-0.212	0.000
370	A	369	SER	0	0.055	0.003	2.031	-26.647	-21.923	7.091	-5.691	-6.123	0.033
371	A	370	GLY	0	0.059	0.033	2.242	8.998	12.729	4.189	-3.495	-4.424	0.014
372	A	371	GLY	0	-0.026	-0.016	1.845	-53.649	-56.441	10.487	-3.225	-4.470	0.068
373	A	372	MET	0	-0.032	-0.004	3.577	-35.619	-34.763	0.045	-0.293	-0.607	0.007
374	A	373	ASN	0	0.034	-0.009	4.838	3.640	3.787	-0.001	-0.005	-0.141	0.000
393	A	392	THR	0	-0.043	-0.014	3.896	-14.102	-13.879	-0.001	-0.029	-0.193	0.000
394	A	393	ALA	0	0.015	0.006	2.941	15.743	17.860	0.262	-1.146	-1.233	0.010
395	A	394	GLY	0	0.013	0.020	1.893	-46.945	-47.209	9.770	-5.672	-3.835	0.078
396	A	395	GLY	0	0.030	-0.009	1.844	-53.587	-56.426	9.906	-3.590	-3.478	0.053
397	A	396	GLY	0	-0.034	-0.017	3.730	-31.375	-30.582	0.031	-0.362	-0.461	0.004
506	B	49	GLU	-1	-0.775	-0.891	5.560	180.535	180.547	-0.001	-0.016	0.005	0.000
511	B	54	THR	0	-0.038	-0.048	1.655	-16.057	-22.768	19.063	-8.402	-3.950	0.069
512	B	55	ASN	0	-0.012	-0.016	4.236	-5.261	-4.740	0.003	-0.157	-0.367	0.000
513	B	56	VAL	0	-0.019	0.000	4.937	-14.107	-13.998	-0.001	-0.002	-0.105	0.000
569	B	112	ASN	0	0.099	-0.004	2.006	-8.901	-9.940	8.215	-2.654	-4.522	0.011
570	B	113	ASN	0	-0.014	-0.019	4.773	4.045	4.135	-0.001	-0.008	-0.080	0.000
1	A	1	MET	0	-0.003	-0.014	40.334	-0.055	-0.055	0.000	0.000	0.000	0.000
2	A	2	ASP	-1	-0.833	-0.877	39.901	29.281	29.281	0.000	0.000	0.000	0.000
3	A	3	GLN	0	-0.001	-0.020	37.236	-0.759	-0.759	0.000	0.000	0.000	0.000
4	A	4	SER	0	-0.013	-0.052	38.431	0.277	0.277	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.017	-0.016	39.462	0.333	0.333	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.777	0.893	39.262	-29.743	-29.743	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.005	-0.015	35.088	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.009	0.006	35.397	1.140	1.140	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.004	-0.012	36.673	-1.119	-1.119	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.017	0.007	35.227	0.406	0.406	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.045	-0.009	37.723	-0.200	-0.200	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.041	-0.004	36.058	-0.359	-0.359	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.997	1.000	36.477	-28.064	-28.064	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.714	-0.862	29.068	39.574	39.574	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.014	-0.002	32.765	0.399	0.399	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.958	-0.985	34.398	29.113	29.113	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.017	0.000	32.551	-0.186	-0.186	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.027	-0.007	29.212	0.256	0.256	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.046	-0.022	31.909	0.050	0.050	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.011	0.002	35.070	-0.355	-0.355	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.010	-0.004	32.116	-0.315	-0.315	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.825	0.901	32.625	-32.190	-32.190	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.061	0.021	30.761	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.002	0.010	24.362	0.582	0.582	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.042	0.004	25.974	-1.020	-1.020	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.031	-0.003	22.893	2.051	2.051	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.042	0.037	22.409	-1.861	-1.861	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.000	-0.032	21.611	2.296	2.296	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.007	0.010	21.097	-1.478	-1.478	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.041	-0.029	22.720	1.300	1.300	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.937	0.979	25.495	-41.013	-41.013	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.037	0.019	27.813	0.641	0.641	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.833	0.937	29.501	-38.105	-38.105	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.000	-0.018	31.744	-0.928	-0.928	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.014	-0.010	34.948	0.054	0.054	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.000	0.004	34.551	-0.532	-0.532	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.023	0.026	36.549	-0.745	-0.745	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.037	0.016	36.124	1.124	1.124	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.068	0.032	28.853	0.213	0.213	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.032	0.012	33.506	0.677	0.677	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.008	-0.006	35.692	0.557	0.557	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.005	0.000	30.997	0.083	0.083	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.004	-0.008	30.923	0.794	0.794	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.027	-0.005	31.862	0.501	0.501	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.765	0.871	33.707	-34.133	-34.133	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.051	0.008	24.103	0.150	0.150	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.014	0.011	29.617	0.810	0.810	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.008	0.023	31.151	0.134	0.134	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.771	-0.887	30.088	34.488	34.488	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.032	0.003	27.206	1.525	1.525	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.044	-0.046	28.738	0.038	0.038	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.012	-0.029	31.476	0.043	0.043	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.012	-0.002	34.454	-1.002	-1.002	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.028	-0.042	34.648	0.872	0.872	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.020	-0.016	36.025	-0.125	-0.125	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.031	-0.004	37.476	-0.439	-0.439	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.939	-0.965	40.790	25.671	25.671	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.007	-0.012	41.112	-0.134	-0.134	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.016	-0.003	43.836	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.026	-0.041	42.818	-0.439	-0.439	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.070	-0.027	42.033	0.540	0.540	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.828	-0.905	43.654	26.178	26.178	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.865	-0.962	43.819	25.445	25.445	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.100	-0.048	39.591	0.198	0.198	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.012	-0.028	38.841	0.818	0.818	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.933	0.971	38.973	-25.710	-25.710	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.023	0.007	39.612	0.371	0.371	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.049	-0.021	35.500	0.444	0.444	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.715	-0.818	34.655	31.285	31.285	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.003	-0.007	30.509	0.171	0.171	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.045	-0.022	32.545	-0.687	-0.687	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.007	-0.002	31.547	0.981	0.981	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.038	-0.038	28.820	-0.820	-0.820	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.870	-0.945	30.494	36.692	36.692	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.041	-0.027	30.924	0.972	0.972	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.834	-0.915	29.743	36.109	36.109	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.931	-0.966	30.049	34.319	34.319	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.033	-0.007	30.892	0.633	0.633	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.060	-0.033	26.834	1.214	1.214	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.068	-0.032	25.758	1.877	1.877	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.016	0.008	24.760	1.512	1.512	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.004	0.013	26.251	-2.326	-2.326	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.824	0.917	26.339	-38.637	-38.637	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.003	-0.006	27.234	-1.478	-1.478	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.011	0.000	27.889	1.266	1.266	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.019	-0.031	25.662	-1.287	-1.287	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.031	0.030	29.851	0.681	0.681	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.013	-0.009	28.957	0.574	0.574	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.922	-0.965	30.674	33.148	33.148	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.031	-0.004	30.183	-0.276	-0.276	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.027	-0.001	25.207	0.415	0.415	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.726	-0.881	27.480	36.576	36.576	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.822	0.910	27.619	-35.638	-35.638	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.027	-0.014	26.122	-0.500	-0.500	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.049	-0.046	29.913	-0.996	-0.996	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.070	-0.024	28.877	-1.029	-1.029	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.766	-0.887	28.466	39.467	39.467	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.019	-0.002	31.663	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.827	0.922	26.545	-38.400	-38.400	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.013	-0.012	24.628	-0.695	-0.695	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.022	0.018	22.657	0.937	0.937	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.002	-0.019	16.938	-0.846	-0.846	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.012	0.005	20.145	0.259	0.259	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.025	0.041	21.071	-0.985	-0.985	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.004	-0.011	18.383	-0.974	-0.974	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.009	0.003	16.220	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.006	0.004	20.305	0.390	0.390	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.021	-0.007	23.365	-0.869	-0.869	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.012	-0.012	21.529	0.266	0.266	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.053	-0.014	17.941	0.380	0.380	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.102	0.050	20.412	1.812	1.812	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.074	0.000	22.862	1.876	1.876	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.027	-0.026	23.561	1.235	1.235	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.018	0.006	20.018	2.033	2.033	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.009	0.001	23.285	1.111	1.111	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.041	-0.003	25.981	-1.076	-1.076	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.045	0.029	28.776	0.698	0.698	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.830	-0.912	31.275	35.102	35.102	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.027	-0.012	26.292	-0.217	-0.217	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.917	-0.964	26.399	41.348	41.348	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.040	-0.039	22.100	1.536	1.536	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.050	0.014	22.259	-1.710	-1.710	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.810	0.951	13.235	-70.282	-70.282	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.003	0.003	18.077	-1.127	-1.127	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.031	-0.041	17.026	4.020	4.020	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.763	-0.893	17.436	56.297	56.297	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.008	-0.009	16.484	-1.639	-1.639	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.011	0.029	21.316	1.079	1.079	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.013	0.004	21.977	-0.949	-0.949	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.033	0.034	24.686	-0.082	-0.082	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.079	0.020	27.673	0.525	0.525	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.051	-0.034	29.178	0.236	0.236	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.025	0.010	24.071	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.038	0.021	22.729	0.666	0.666	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.942	0.966	24.835	-34.950	-34.950	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.099	-0.038	27.018	-0.711	-0.711	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.017	0.005	21.094	0.084	0.084	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.816	-0.886	20.891	47.356	47.356	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.015	0.016	19.681	-1.103	-1.103	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.018	0.000	16.884	-0.706	-0.706	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.033	-0.025	19.077	-1.970	-1.970	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.059	-0.010	18.573	-2.017	-2.017	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.010	-0.004	17.247	2.363	2.363	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.102	0.038	14.428	-0.521	-0.521	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.934	0.976	17.227	-48.596	-48.596	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.832	-0.911	20.286	50.191	50.191	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.033	0.027	14.788	-0.817	-0.817	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.032	-0.018	17.917	-2.625	-2.625	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.861	0.917	21.135	-48.852	-48.852	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.015	0.008	20.277	-1.689	-1.689	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.050	-0.026	17.157	-0.595	-0.595	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.006	0.019	21.640	-0.838	-0.838	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.794	0.904	17.500	-62.865	-62.865	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.010	-0.009	24.437	-0.862	-0.862	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.024	-0.003	23.755	1.694	1.694	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.003	-0.005	23.502	1.030	1.030	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.041	-0.022	21.449	0.820	0.820	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.065	0.027	21.512	-0.964	-0.964	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.006	0.005	19.421	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.059	0.019	10.936	1.357	1.357	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.039	-0.007	13.083	-3.452	-3.452	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.017	0.003	11.336	6.402	6.402	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.065	0.018	9.433	-5.348	-5.348	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.042	-0.040	6.089	7.553	7.553	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.003	0.004	7.057	-7.513	-7.513	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.041	-0.023	7.427	-5.652	-5.652	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.046	0.015	11.003	0.676	0.676	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.025	0.011	11.948	-4.837	-4.837	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.937	0.981	14.808	-55.508	-55.508	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.060	0.012	17.018	1.676	1.676	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.014	0.013	17.963	2.423	2.423	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.011	-0.016	16.765	0.683	0.683	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.031	0.026	10.477	2.429	2.429	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.050	0.020	14.349	3.128	3.128	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.044	-0.035	16.776	-1.119	-1.119	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.052	0.041	11.921	-0.270	-0.270	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.038	-0.012	13.209	3.402	3.402	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.040	-0.017	14.196	-0.983	-0.983	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.909	-0.961	14.958	62.130	62.130	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.017	-0.006	9.638	-0.427	-0.427	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.040	0.001	13.568	-1.839	-1.839	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.052	-0.020	16.069	-3.180	-3.180	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.067	-0.031	16.128	-2.799	-2.799	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.041	-0.015	13.327	0.593	0.593	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.789	-0.898	13.773	65.034	65.034	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.025	-0.020	8.026	-3.400	-3.400	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.004	0.020	9.013	6.433	6.433	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.045	0.023	6.866	-0.809	-0.809	0.000	0.000	0.000	0.000
197	A	196	PRO	0	-0.029	0.020	5.657	-8.867	-8.867	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.065	-0.026	7.798	-10.278	-10.278	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.043	0.013	10.560	0.597	0.597	0.000	0.000	0.000	0.000
200	A	199	ASN	0	-0.070	-0.032	14.003	-2.696	-2.696	0.000	0.000	0.000	0.000
201	A	200	GLN	0	0.029	0.024	12.910	-2.796	-2.796	0.000	0.000	0.000	0.000
202	A	201	VAL	0	-0.002	-0.017	17.328	-1.598	-1.598	0.000	0.000	0.000	0.000
203	A	202	PHE	0	-0.012	-0.006	14.633	-2.450	-2.450	0.000	0.000	0.000	0.000
204	A	203	ALA	0	-0.024	-0.032	15.788	-0.245	-0.245	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.032	0.041	17.249	1.682	1.682	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.076	0.035	16.117	-0.238	-0.238	0.000	0.000	0.000	0.000
207	A	206	LYS	1	0.892	0.953	18.533	-43.805	-43.805	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.904	-0.956	21.171	46.362	46.362	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.007	-0.012	14.604	0.164	0.164	0.000	0.000	0.000	0.000
210	A	209	VAL	0	0.008	0.011	16.953	0.848	0.848	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.941	0.970	18.276	-44.973	-44.973	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.016	0.002	18.967	-1.001	-1.001	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.011	0.000	14.545	-0.090	-0.090	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.015	0.007	17.484	0.029	0.029	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.899	-0.946	20.252	45.737	45.737	0.000	0.000	0.000	0.000
216	A	215	ALA	0	-0.028	-0.016	18.042	-0.811	-0.811	0.000	0.000	0.000	0.000
217	A	216	MET	0	-0.019	0.006	16.901	-0.848	-0.848	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.823	0.891	19.583	-44.706	-44.706	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.953	0.984	21.115	-51.278	-51.278	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.012	-0.003	19.672	-0.909	-0.909	0.000	0.000	0.000	0.000
221	A	220	GLN	0	-0.003	0.004	20.975	1.566	1.566	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.932	-0.953	23.234	41.374	41.374	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.824	0.917	23.690	-44.738	-44.738	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.064	-0.060	20.677	-0.663	-0.663	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.013	0.028	24.141	-0.593	-0.593	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.988	-0.986	20.816	53.742	53.742	0.000	0.000	0.000	0.000
227	A	226	ALA	0	-0.005	-0.008	21.294	0.357	0.357	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.843	0.933	16.889	-58.650	-58.650	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.005	-0.009	14.204	-1.825	-1.825	0.000	0.000	0.000	0.000
230	A	229	PHE	0	0.003	-0.016	10.775	3.788	3.788	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.039	-0.011	9.288	-5.036	-5.036	0.000	0.000	0.000	0.000
232	A	231	PHE	0	0.038	0.008	9.942	4.436	4.436	0.000	0.000	0.000	0.000
233	A	232	ASN	0	0.032	0.031	9.291	-1.452	-1.452	0.000	0.000	0.000	0.000
234	A	233	ILE	0	-0.038	-0.026	11.185	-4.142	-4.142	0.000	0.000	0.000	0.000
235	A	234	THR	0	0.005	-0.010	10.550	-3.209	-3.209	0.000	0.000	0.000	0.000
236	A	235	ALA	0	-0.012	-0.016	13.337	-0.793	-0.793	0.000	0.000	0.000	0.000
237	A	236	ASP	-1	-0.774	-0.884	16.428	58.539	58.539	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.797	-0.911	18.813	43.829	43.829	0.000	0.000	0.000	0.000
239	A	238	HIS	0	0.048	0.004	20.589	-0.142	-0.142	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.071	0.027	21.876	0.343	0.343	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.725	-0.832	18.925	51.581	51.581	0.000	0.000	0.000	0.000
242	A	241	MET	0	-0.056	-0.018	15.316	0.783	0.783	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.027	-0.009	18.979	0.931	0.931	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.045	0.028	22.025	-0.322	-0.322	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.729	0.845	14.760	-62.077	-62.077	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.048	0.012	18.892	0.526	0.526	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.911	-0.970	19.690	43.106	43.106	0.000	0.000	0.000	0.000
248	A	247	PHE	0	-0.006	-0.005	20.980	-1.268	-1.268	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.012	0.005	16.346	-0.579	-0.579	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.010	-0.002	20.303	-0.379	-0.379	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.959	-0.967	22.523	39.067	39.067	0.000	0.000	0.000	0.000
252	A	251	THR	0	-0.093	-0.062	22.079	-1.290	-1.290	0.000	0.000	0.000	0.000
253	A	252	PHE	0	-0.013	-0.021	17.398	0.032	0.032	0.000	0.000	0.000	0.000
254	A	253	ALA	0	0.001	0.013	22.628	-0.710	-0.710	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.847	-0.899	25.630	42.474	42.474	0.000	0.000	0.000	0.000
256	A	255	ASN	0	0.004	0.002	21.373	0.361	0.361	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.027	0.012	21.073	2.653	2.653	0.000	0.000	0.000	0.000
258	A	257	ASP	-1	-0.873	-0.941	20.817	50.137	50.137	0.000	0.000	0.000	0.000
259	A	258	HIS	1	0.804	0.900	18.425	-51.053	-51.053	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.008	-0.001	15.989	3.727	3.727	0.000	0.000	0.000	0.000
261	A	260	ALA	0	-0.041	-0.009	12.784	-1.449	-1.449	0.000	0.000	0.000	0.000
262	A	261	PHE	0	-0.011	-0.013	13.601	0.011	0.011	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.009	-0.005	5.684	1.507	1.507	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.011	-0.010	9.996	-4.297	-4.297	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.806	-0.927	6.707	116.381	116.381	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.010	-0.016	9.106	-5.836	-5.836	0.000	0.000	0.000	0.000
267	A	266	TYR	0	-0.057	-0.008	8.260	-3.916	-3.916	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.024	-0.014	9.828	-5.426	-5.426	0.000	0.000	0.000	0.000
269	A	268	ALA	0	0.009	-0.001	12.033	-5.321	-5.321	0.000	0.000	0.000	0.000
270	A	269	GLY	0	0.029	0.011	13.285	-4.904	-4.904	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.038	0.010	14.826	0.781	0.781	0.000	0.000	0.000	0.000
272	A	271	ALA	0	0.014	0.016	16.182	-1.055	-1.055	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.010	0.006	15.097	-1.569	-1.569	0.000	0.000	0.000	0.000
274	A	273	VAL	0	-0.013	-0.002	12.716	0.520	0.520	0.000	0.000	0.000	0.000
275	A	274	THR	0	0.029	0.007	15.492	-1.338	-1.338	0.000	0.000	0.000	0.000
276	A	275	THR	0	-0.027	0.003	18.894	-2.914	-2.914	0.000	0.000	0.000	0.000
277	A	276	ALA	0	0.027	0.019	16.240	-1.620	-1.620	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.817	0.922	17.921	-53.547	-53.547	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.742	0.829	19.450	-46.783	-46.783	0.000	0.000	0.000	0.000
280	A	279	ALA	0	-0.028	0.004	21.598	-1.839	-1.839	0.000	0.000	0.000	0.000
281	A	280	PHE	0	-0.014	-0.010	19.306	-1.115	-1.115	0.000	0.000	0.000	0.000
282	A	281	PRO	0	0.032	0.033	20.323	2.086	2.086	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.917	0.960	22.036	-45.525	-45.525	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.031	-0.013	18.266	-2.302	-2.302	0.000	0.000	0.000	0.000
285	A	284	TYR	0	-0.002	-0.024	11.983	2.332	2.332	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.018	0.023	13.228	1.795	1.795	0.000	0.000	0.000	0.000
287	A	286	HIS	0	-0.013	-0.027	6.143	-8.286	-8.286	0.000	0.000	0.000	0.000
288	A	287	TYR	0	0.030	0.000	7.318	0.730	0.730	0.000	0.000	0.000	0.000
292	A	291	GLY	0	0.065	0.026	5.430	-12.052	-12.052	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.021	0.028	6.936	-8.149	-8.149	0.000	0.000	0.000	0.000
295	A	294	ALA	0	-0.003	0.000	8.371	-7.882	-7.882	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.044	-0.021	11.104	-6.227	-6.227	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.039	-0.068	7.589	-4.050	-4.050	0.000	0.000	0.000	0.000
298	A	297	SER	0	-0.019	-0.014	9.879	-4.660	-4.660	0.000	0.000	0.000	0.000
299	A	298	PRO	0	0.002	-0.019	10.409	-6.450	-6.450	0.000	0.000	0.000	0.000
300	A	299	GLN	0	-0.001	0.014	13.277	-3.463	-3.463	0.000	0.000	0.000	0.000
301	A	300	SER	0	-0.021	0.004	14.099	-5.784	-5.784	0.000	0.000	0.000	0.000
302	A	301	LYS	1	0.938	0.963	15.898	-53.160	-53.160	0.000	0.000	0.000	0.000
303	A	302	ARG	1	0.822	0.908	17.460	-52.799	-52.799	0.000	0.000	0.000	0.000
304	A	303	GLY	0	0.055	0.021	16.066	3.845	3.845	0.000	0.000	0.000	0.000
305	A	304	TYR	0	0.007	-0.001	11.410	-1.522	-1.522	0.000	0.000	0.000	0.000
306	A	305	THR	0	0.055	0.027	12.366	5.161	5.161	0.000	0.000	0.000	0.000
307	A	306	ALA	0	0.089	0.026	7.718	-0.201	-0.201	0.000	0.000	0.000	0.000
308	A	307	PHE	0	0.012	0.020	9.574	2.191	2.191	0.000	0.000	0.000	0.000
309	A	308	VAL	0	0.019	0.013	12.353	-1.520	-1.520	0.000	0.000	0.000	0.000
310	A	309	LEU	0	0.009	0.001	7.277	-1.630	-1.630	0.000	0.000	0.000	0.000
311	A	310	SER	0	-0.007	-0.019	9.180	2.236	2.236	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.831	0.920	10.814	-57.192	-57.192	0.000	0.000	0.000	0.000
313	A	312	MET	0	-0.006	-0.006	13.545	-4.319	-4.319	0.000	0.000	0.000	0.000
314	A	313	ALA	0	-0.007	0.004	10.958	-2.810	-2.810	0.000	0.000	0.000	0.000
315	A	314	ARG	1	0.804	0.919	13.013	-60.026	-60.026	0.000	0.000	0.000	0.000
316	A	315	LEU	0	-0.012	-0.020	15.480	-2.828	-2.828	0.000	0.000	0.000	0.000
317	A	316	GLN	0	-0.003	-0.020	13.327	-2.634	-2.634	0.000	0.000	0.000	0.000
318	A	317	GLY	0	0.015	0.026	16.568	-1.657	-1.657	0.000	0.000	0.000	0.000
319	A	318	ALA	0	-0.010	-0.006	11.826	0.068	0.068	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.001	-0.001	13.941	-1.916	-1.916	0.000	0.000	0.000	0.000
321	A	320	GLY	0	-0.006	0.003	10.961	-1.541	-1.541	0.000	0.000	0.000	0.000
322	A	321	ILE	0	-0.010	-0.001	6.704	-1.584	-1.584	0.000	0.000	0.000	0.000
327	A	326	MET	0	-0.047	-0.012	6.811	-15.097	-15.097	0.000	0.000	0.000	0.000
328	A	327	GLY	0	0.066	0.044	8.245	-9.024	-9.024	0.000	0.000	0.000	0.000
329	A	328	PHE	0	-0.043	-0.018	9.721	-5.073	-5.073	0.000	0.000	0.000	0.000
330	A	329	GLY	0	0.001	0.002	7.170	-1.115	-1.115	0.000	0.000	0.000	0.000
334	A	333	GLY	0	-0.016	-0.010	5.940	14.453	14.453	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.937	-0.971	8.050	71.891	71.891	0.000	0.000	0.000	0.000
336	A	335	ALA	0	0.043	0.028	11.166	2.214	2.214	0.000	0.000	0.000	0.000
337	A	336	ALA	0	-0.012	-0.019	13.496	-0.921	-0.921	0.000	0.000	0.000	0.000
338	A	337	ASP	-1	-0.822	-0.918	8.775	96.981	96.981	0.000	0.000	0.000	0.000
339	A	338	ARG	1	0.897	0.928	11.424	-64.017	-64.017	0.000	0.000	0.000	0.000
340	A	339	ALA	0	-0.016	-0.012	13.351	-1.714	-1.714	0.000	0.000	0.000	0.000
341	A	340	ILE	0	-0.017	-0.011	9.266	-3.156	-3.156	0.000	0.000	0.000	0.000
342	A	341	ALA	0	-0.018	-0.009	11.502	-0.843	-0.843	0.000	0.000	0.000	0.000
343	A	342	TYR	0	-0.017	-0.038	12.720	-2.685	-2.685	0.000	0.000	0.000	0.000
344	A	343	MET	0	-0.028	0.017	15.382	-3.576	-3.576	0.000	0.000	0.000	0.000
345	A	344	ILE	0	-0.033	-0.024	10.885	-2.334	-2.334	0.000	0.000	0.000	0.000
346	A	345	THR	0	-0.032	-0.020	14.287	0.046	0.046	0.000	0.000	0.000	0.000
347	A	346	GLU	-1	-0.898	-0.937	16.861	52.932	52.932	0.000	0.000	0.000	0.000
348	A	347	ASP	-1	-0.862	-0.929	20.344	45.447	45.447	0.000	0.000	0.000	0.000
349	A	348	ALA	0	0.001	0.001	23.215	-1.227	-1.227	0.000	0.000	0.000	0.000
350	A	349	ALA	0	-0.026	-0.011	19.847	1.053	1.053	0.000	0.000	0.000	0.000
351	A	350	ASP	-1	-0.887	-0.946	21.327	44.853	44.853	0.000	0.000	0.000	0.000
352	A	351	GLY	0	0.016	0.004	18.586	3.037	3.037	0.000	0.000	0.000	0.000
353	A	352	PRO	0	-0.088	-0.043	17.347	-1.793	-1.793	0.000	0.000	0.000	0.000
354	A	353	TYR	0	-0.036	-0.032	20.219	-2.366	-2.366	0.000	0.000	0.000	0.000
355	A	354	PHE	0	-0.022	-0.007	22.337	-2.143	-2.143	0.000	0.000	0.000	0.000
356	A	355	HIS	1	0.867	0.950	22.591	-42.129	-42.129	0.000	0.000	0.000	0.000
357	A	356	GLN	0	-0.036	-0.033	21.204	-0.131	-0.131	0.000	0.000	0.000	0.000
358	A	357	GLU	-1	-0.838	-0.921	23.811	42.134	42.134	0.000	0.000	0.000	0.000
359	A	358	TRP	0	0.016	-0.028	17.827	0.407	0.407	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.059	-0.030	23.934	-0.432	-0.432	0.000	0.000	0.000	0.000
361	A	360	GLY	0	0.020	0.013	25.883	-0.982	-0.982	0.000	0.000	0.000	0.000
362	A	361	MET	0	-0.072	-0.007	20.690	1.264	1.264	0.000	0.000	0.000	0.000
363	A	362	ASN	0	-0.017	-0.021	20.139	0.078	0.078	0.000	0.000	0.000	0.000
364	A	363	PRO	0	-0.013	0.008	17.227	1.146	1.146	0.000	0.000	0.000	0.000
365	A	364	THR	0	-0.025	-0.016	11.759	-1.185	-1.185	0.000	0.000	0.000	0.000
366	A	365	THR	0	-0.043	-0.029	11.408	-1.136	-1.136	0.000	0.000	0.000	0.000
367	A	366	PRO	0	0.037	0.016	9.117	4.897	4.897	0.000	0.000	0.000	0.000
368	A	367	ILE	0	-0.033	-0.009	5.775	-4.681	-4.681	0.000	0.000	0.000	0.000
375	A	374	ALA	0	0.034	0.001	7.570	-4.093	-4.093	0.000	0.000	0.000	0.000
376	A	375	LEU	0	-0.023	-0.002	11.085	-4.953	-4.953	0.000	0.000	0.000	0.000
377	A	376	ARG	1	0.836	0.902	8.335	-117.334	-117.334	0.000	0.000	0.000	0.000
378	A	377	MET	0	-0.052	-0.001	9.902	0.378	0.378	0.000	0.000	0.000	0.000
379	A	378	PRO	0	0.037	0.019	12.160	-1.071	-1.071	0.000	0.000	0.000	0.000
380	A	379	GLY	0	0.049	0.039	15.404	-2.427	-2.427	0.000	0.000	0.000	0.000
381	A	380	PHE	0	-0.016	-0.003	9.196	-0.138	-0.138	0.000	0.000	0.000	0.000
382	A	381	PHE	0	0.000	-0.025	13.138	-0.105	-0.105	0.000	0.000	0.000	0.000
383	A	382	ASP	-1	-0.895	-0.929	15.792	58.254	58.254	0.000	0.000	0.000	0.000
384	A	383	ASN	0	-0.035	0.007	13.236	-6.996	-6.996	0.000	0.000	0.000	0.000
385	A	384	LEU	0	-0.031	-0.012	12.143	-1.467	-1.467	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.040	0.041	15.334	-2.872	-2.872	0.000	0.000	0.000	0.000
387	A	386	HIS	0	-0.030	-0.023	14.593	-4.111	-4.111	0.000	0.000	0.000	0.000
388	A	387	SER	0	0.021	-0.012	15.180	3.327	3.327	0.000	0.000	0.000	0.000
389	A	388	ASN	0	-0.061	-0.030	16.004	0.118	0.118	0.000	0.000	0.000	0.000
390	A	389	LEU	0	-0.009	-0.010	10.472	-0.124	-0.124	0.000	0.000	0.000	0.000
391	A	390	ILE	0	0.009	0.017	9.331	-3.589	-3.589	0.000	0.000	0.000	0.000
392	A	391	MET	0	0.009	0.010	7.312	5.959	5.959	0.000	0.000	0.000	0.000
398	A	397	ALA	0	-0.032	-0.006	5.914	-18.362	-18.362	0.000	0.000	0.000	0.000
399	A	398	PHE	0	0.016	-0.021	6.577	-15.858	-15.858	0.000	0.000	0.000	0.000
400	A	399	GLY	0	0.064	0.037	7.368	-7.068	-7.068	0.000	0.000	0.000	0.000
401	A	400	HIS	0	-0.093	-0.031	8.627	-6.192	-6.192	0.000	0.000	0.000	0.000
402	A	401	VAL	0	0.000	-0.018	11.479	-2.693	-2.693	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.863	-0.928	14.700	55.384	55.384	0.000	0.000	0.000	0.000
404	A	403	GLY	0	0.005	0.003	13.962	-3.079	-3.079	0.000	0.000	0.000	0.000
405	A	404	GLY	0	0.055	0.022	11.599	2.337	2.337	0.000	0.000	0.000	0.000
406	A	405	ALA	0	0.013	0.014	12.554	2.405	2.405	0.000	0.000	0.000	0.000
407	A	406	ALA	0	0.003	-0.004	15.092	-0.378	-0.378	0.000	0.000	0.000	0.000
408	A	407	GLY	0	0.067	0.027	10.981	0.264	0.264	0.000	0.000	0.000	0.000
409	A	408	ALA	0	0.010	0.033	11.174	3.268	3.268	0.000	0.000	0.000	0.000
410	A	409	LYS	1	0.938	0.964	12.123	-57.334	-57.334	0.000	0.000	0.000	0.000
411	A	410	SER	0	-0.055	-0.043	11.613	-0.023	-0.023	0.000	0.000	0.000	0.000
412	A	411	LEU	0	0.034	0.008	7.905	-1.790	-1.790	0.000	0.000	0.000	0.000
413	A	412	ARG	1	0.827	0.905	11.740	-68.410	-68.410	0.000	0.000	0.000	0.000
414	A	413	GLN	0	-0.027	-0.029	15.016	-1.945	-1.945	0.000	0.000	0.000	0.000
415	A	414	ALA	0	0.037	0.023	13.181	-2.740	-2.740	0.000	0.000	0.000	0.000
416	A	415	GLU	-1	-0.847	-0.910	14.657	62.733	62.733	0.000	0.000	0.000	0.000
417	A	416	GLN	0	-0.016	-0.017	16.172	-3.432	-3.432	0.000	0.000	0.000	0.000
418	A	417	CYS	0	-0.023	0.007	18.357	-2.920	-2.920	0.000	0.000	0.000	0.000
419	A	418	TRP	0	-0.041	-0.020	17.712	-1.431	-1.431	0.000	0.000	0.000	0.000
420	A	419	LYS	1	0.923	0.966	19.660	-58.447	-58.447	0.000	0.000	0.000	0.000
421	A	420	GLN	0	-0.069	-0.044	21.692	-3.004	-3.004	0.000	0.000	0.000	0.000
422	A	421	GLY	0	-0.013	0.014	23.246	-2.094	-2.094	0.000	0.000	0.000	0.000
423	A	422	ALA	0	-0.031	-0.010	23.006	-1.706	-1.706	0.000	0.000	0.000	0.000
424	A	423	ASP	-1	-0.825	-0.934	22.622	51.579	51.579	0.000	0.000	0.000	0.000
425	A	424	PRO	0	0.001	-0.006	18.386	-0.679	-0.679	0.000	0.000	0.000	0.000
426	A	425	VAL	0	0.026	0.006	20.496	0.373	0.373	0.000	0.000	0.000	0.000
427	A	426	GLU	-1	-0.796	-0.897	22.334	41.691	41.691	0.000	0.000	0.000	0.000
428	A	427	PHE	0	0.040	0.018	19.123	-0.643	-0.643	0.000	0.000	0.000	0.000
429	A	428	ALA	0	-0.036	-0.013	19.939	-0.018	-0.018	0.000	0.000	0.000	0.000
430	A	429	LYS	1	0.836	0.931	21.470	-41.989	-41.989	0.000	0.000	0.000	0.000
431	A	430	ASP	-1	-0.932	-0.947	24.678	41.784	41.784	0.000	0.000	0.000	0.000
432	A	431	HIS	1	0.782	0.889	20.083	-50.802	-50.802	0.000	0.000	0.000	0.000
433	A	432	ARG	1	1.027	1.016	20.474	-48.642	-48.642	0.000	0.000	0.000	0.000
434	A	433	GLU	-1	-0.845	-0.932	16.177	56.547	56.547	0.000	0.000	0.000	0.000
435	A	434	PHE	0	0.009	-0.007	14.520	3.432	3.432	0.000	0.000	0.000	0.000
436	A	435	ALA	0	0.011	0.004	16.286	2.255	2.255	0.000	0.000	0.000	0.000
437	A	436	ARG	1	0.764	0.888	17.464	-56.450	-56.450	0.000	0.000	0.000	0.000
438	A	437	ALA	0	0.014	0.013	12.299	2.225	2.225	0.000	0.000	0.000	0.000
439	A	438	PHE	0	-0.020	-0.017	13.675	3.329	3.329	0.000	0.000	0.000	0.000
440	A	439	GLU	-1	-0.894	-0.965	16.306	54.779	54.779	0.000	0.000	0.000	0.000
441	A	440	SER	0	-0.033	0.007	11.965	-0.626	-0.626	0.000	0.000	0.000	0.000
442	A	441	PHE	0	-0.010	0.007	8.373	4.848	4.848	0.000	0.000	0.000	0.000
443	A	442	PRO	0	0.038	0.014	12.713	-1.402	-1.402	0.000	0.000	0.000	0.000
444	A	443	GLN	0	0.037	0.018	14.015	0.788	0.788	0.000	0.000	0.000	0.000
445	A	444	ASP	-1	-0.796	-0.889	10.119	100.305	100.305	0.000	0.000	0.000	0.000
446	A	445	ALA	0	-0.004	0.002	13.792	-2.474	-2.474	0.000	0.000	0.000	0.000
447	A	446	ASP	-1	-0.914	-0.958	16.800	54.694	54.694	0.000	0.000	0.000	0.000
448	A	447	LYS	1	0.903	0.958	14.962	-76.948	-76.948	0.000	0.000	0.000	0.000
449	A	448	LEU	0	-0.036	-0.032	13.182	-1.675	-1.675	0.000	0.000	0.000	0.000
450	A	449	TYR	0	-0.037	-0.012	15.790	-3.182	-3.182	0.000	0.000	0.000	0.000
451	A	450	PRO	0	0.060	0.026	20.510	-1.495	-1.495	0.000	0.000	0.000	0.000
452	A	451	ASN	0	-0.068	-0.041	23.199	-1.487	-1.487	0.000	0.000	0.000	0.000
453	A	452	TRP	0	0.038	0.015	19.671	-1.905	-1.905	0.000	0.000	0.000	0.000
454	A	453	ARG	1	0.913	0.960	20.431	-53.918	-53.918	0.000	0.000	0.000	0.000
455	A	454	ALA	0	-0.014	0.002	24.820	-1.090	-1.090	0.000	0.000	0.000	0.000
456	A	455	LYS	1	0.809	0.903	25.668	-43.266	-43.266	0.000	0.000	0.000	0.000
457	A	456	LEU	0	-0.022	-0.003	20.954	-1.347	-1.347	0.000	0.000	0.000	0.000
458	B	1	MET	0	0.009	-0.003	10.672	0.371	0.371	0.000	0.000	0.000	0.000
459	B	2	ASP	-1	-0.841	-0.903	12.742	65.534	65.534	0.000	0.000	0.000	0.000
460	B	3	GLN	0	-0.012	-0.015	8.877	-2.531	-2.531	0.000	0.000	0.000	0.000
461	B	4	SER	0	0.018	-0.032	14.377	-0.291	-0.291	0.000	0.000	0.000	0.000
462	B	5	ASN	0	-0.040	-0.024	17.798	-3.705	-3.705	0.000	0.000	0.000	0.000
463	B	6	ARG	1	0.775	0.894	11.079	-83.411	-83.411	0.000	0.000	0.000	0.000
464	B	7	TYR	0	0.006	-0.008	10.986	0.392	0.392	0.000	0.000	0.000	0.000
465	B	8	ALA	0	-0.008	0.009	16.451	0.131	0.131	0.000	0.000	0.000	0.000
466	B	9	ASN	0	-0.005	-0.012	19.878	-2.543	-2.543	0.000	0.000	0.000	0.000
467	B	10	LEU	0	0.025	0.007	23.220	-0.615	-0.615	0.000	0.000	0.000	0.000
468	B	11	ASN	0	-0.034	0.000	25.880	-2.104	-2.104	0.000	0.000	0.000	0.000
469	B	12	LEU	0	-0.049	-0.012	23.785	-1.436	-1.436	0.000	0.000	0.000	0.000
470	B	13	LYS	1	0.992	1.000	27.897	-35.611	-35.611	0.000	0.000	0.000	0.000
471	B	14	GLU	-1	-0.710	-0.862	27.342	43.503	43.503	0.000	0.000	0.000	0.000
472	B	15	SER	0	0.010	-0.005	29.197	0.199	0.199	0.000	0.000	0.000	0.000
473	B	16	GLU	-1	-0.961	-0.984	31.388	36.281	36.281	0.000	0.000	0.000	0.000
474	B	17	LEU	0	-0.015	0.001	24.961	0.104	0.104	0.000	0.000	0.000	0.000
475	B	18	ILE	0	-0.028	-0.006	27.919	0.345	0.345	0.000	0.000	0.000	0.000
476	B	19	ALA	0	-0.048	-0.023	29.524	-0.272	-0.272	0.000	0.000	0.000	0.000
477	B	20	GLY	0	-0.005	0.007	29.821	-0.580	-0.580	0.000	0.000	0.000	0.000
478	B	21	GLY	0	-0.015	-0.009	28.427	-0.042	-0.042	0.000	0.000	0.000	0.000
479	B	22	ARG	1	0.827	0.904	24.656	-44.577	-44.577	0.000	0.000	0.000	0.000
480	B	23	HIS	0	0.053	0.016	21.378	0.595	0.595	0.000	0.000	0.000	0.000
481	B	24	VAL	0	-0.001	0.011	19.109	-1.987	-1.987	0.000	0.000	0.000	0.000
482	B	25	LEU	0	-0.038	0.005	20.663	1.773	1.773	0.000	0.000	0.000	0.000
483	B	26	CYS	0	-0.035	-0.002	16.661	-1.078	-1.078	0.000	0.000	0.000	0.000
484	B	27	ALA	0	0.044	0.035	19.858	0.309	0.309	0.000	0.000	0.000	0.000
485	B	28	TYR	0	-0.012	-0.038	14.244	0.195	0.195	0.000	0.000	0.000	0.000
486	B	29	ILE	0	-0.006	0.011	19.411	-1.445	-1.445	0.000	0.000	0.000	0.000
487	B	30	MET	0	-0.054	-0.034	16.235	2.987	2.987	0.000	0.000	0.000	0.000
488	B	31	LYS	1	0.985	0.996	18.029	-55.658	-55.658	0.000	0.000	0.000	0.000
489	B	32	PRO	0	0.036	0.012	16.905	3.251	3.251	0.000	0.000	0.000	0.000
490	B	33	LYS	1	0.801	0.915	11.890	-90.384	-90.384	0.000	0.000	0.000	0.000
491	B	34	ALA	0	0.020	-0.007	17.156	-0.703	-0.703	0.000	0.000	0.000	0.000
492	B	35	GLY	0	-0.021	-0.014	18.705	1.862	1.862	0.000	0.000	0.000	0.000
493	B	36	PHE	0	-0.005	0.001	13.147	3.023	3.023	0.000	0.000	0.000	0.000
494	B	37	GLY	0	0.028	0.025	15.982	-2.914	-2.914	0.000	0.000	0.000	0.000
495	B	38	ASN	0	0.025	0.011	17.391	0.710	0.710	0.000	0.000	0.000	0.000
496	B	39	PHE	0	0.080	0.030	18.816	3.600	3.600	0.000	0.000	0.000	0.000
497	B	40	ILE	0	0.023	0.007	19.246	2.437	2.437	0.000	0.000	0.000	0.000
498	B	41	GLN	0	-0.015	-0.001	16.324	3.085	3.085	0.000	0.000	0.000	0.000
499	B	42	THR	0	-0.019	-0.009	14.524	5.485	5.485	0.000	0.000	0.000	0.000
500	B	43	ALA	0	0.027	-0.003	14.453	4.726	4.726	0.000	0.000	0.000	0.000
501	B	44	ALA	0	-0.031	-0.005	15.506	2.104	2.104	0.000	0.000	0.000	0.000
502	B	45	HIS	1	0.769	0.873	6.843	-116.337	-116.337	0.000	0.000	0.000	0.000
503	B	46	PHE	0	0.054	0.013	10.651	8.507	8.507	0.000	0.000	0.000	0.000
504	B	47	ALA	0	0.022	0.015	11.261	3.734	3.734	0.000	0.000	0.000	0.000
505	B	48	ALA	0	-0.004	0.017	9.474	1.151	1.151	0.000	0.000	0.000	0.000
507	B	50	SER	0	-0.019	0.005	7.613	5.962	5.962	0.000	0.000	0.000	0.000
508	B	51	SER	0	-0.041	-0.047	10.147	-8.160	-8.160	0.000	0.000	0.000	0.000
509	B	52	THR	0	-0.021	-0.026	10.148	4.762	4.762	0.000	0.000	0.000	0.000
510	B	53	GLY	0	-0.016	-0.005	7.673	-0.033	-0.033	0.000	0.000	0.000	0.000
514	B	57	GLU	-1	-0.941	-0.968	6.870	79.091	79.091	0.000	0.000	0.000	0.000
515	B	58	VAL	0	-0.010	-0.013	5.587	5.045	5.045	0.000	0.000	0.000	0.000
516	B	59	PHE	0	0.017	-0.006	8.701	-5.737	-5.737	0.000	0.000	0.000	0.000
517	B	60	THR	0	-0.027	-0.036	9.496	-4.849	-4.849	0.000	0.000	0.000	0.000
518	B	61	THR	0	-0.061	-0.022	10.480	-0.273	-0.273	0.000	0.000	0.000	0.000
519	B	62	ASP	-1	-0.836	-0.909	12.696	61.073	61.073	0.000	0.000	0.000	0.000
520	B	63	ASP	-1	-0.866	-0.962	16.228	55.377	55.377	0.000	0.000	0.000	0.000
521	B	64	PHE	0	-0.098	-0.046	17.893	-1.657	-1.657	0.000	0.000	0.000	0.000
522	B	65	THR	0	-0.019	-0.031	12.234	1.521	1.521	0.000	0.000	0.000	0.000
523	B	66	ARG	1	0.931	0.971	14.991	-64.304	-64.304	0.000	0.000	0.000	0.000
524	B	67	GLY	0	-0.020	0.013	16.597	-0.626	-0.626	0.000	0.000	0.000	0.000
525	B	68	VAL	0	-0.040	-0.021	15.153	-1.779	-1.779	0.000	0.000	0.000	0.000
526	B	69	ASP	-1	-0.727	-0.828	14.184	77.625	77.625	0.000	0.000	0.000	0.000
527	B	70	ALA	0	-0.012	-0.007	14.923	-4.052	-4.052	0.000	0.000	0.000	0.000
528	B	71	LEU	0	-0.037	-0.019	16.424	1.155	1.155	0.000	0.000	0.000	0.000
529	B	72	VAL	0	0.003	-0.004	17.754	-1.664	-1.664	0.000	0.000	0.000	0.000
530	B	73	TYR	0	-0.039	-0.038	20.185	-0.699	-0.699	0.000	0.000	0.000	0.000
531	B	74	GLU	-1	-0.866	-0.942	23.339	41.372	41.372	0.000	0.000	0.000	0.000
532	B	75	VAL	0	-0.047	-0.029	21.989	2.590	2.590	0.000	0.000	0.000	0.000
533	B	76	ASP	-1	-0.831	-0.915	24.690	39.972	39.972	0.000	0.000	0.000	0.000
534	B	77	GLU	-1	-0.934	-0.966	24.444	49.934	49.934	0.000	0.000	0.000	0.000
535	B	78	ALA	0	-0.030	-0.008	25.874	0.420	0.420	0.000	0.000	0.000	0.000
536	B	79	ASN	0	-0.063	-0.036	27.710	-0.733	-0.733	0.000	0.000	0.000	0.000
537	B	80	SER	0	-0.064	-0.031	22.552	1.170	1.170	0.000	0.000	0.000	0.000
538	B	81	LEU	0	-0.010	0.011	22.210	2.484	2.484	0.000	0.000	0.000	0.000
539	B	82	MET	0	0.004	0.015	15.532	0.034	0.034	0.000	0.000	0.000	0.000
540	B	83	LYS	1	0.816	0.915	20.567	-43.795	-43.795	0.000	0.000	0.000	0.000
541	B	84	ILE	0	0.003	-0.004	15.519	0.339	0.339	0.000	0.000	0.000	0.000
542	B	85	ALA	0	-0.012	0.001	19.417	-1.240	-1.240	0.000	0.000	0.000	0.000
543	B	86	TYR	0	0.026	-0.028	13.435	3.513	3.513	0.000	0.000	0.000	0.000
544	B	87	PRO	0	0.032	0.029	17.468	-2.643	-2.643	0.000	0.000	0.000	0.000
545	B	88	ILE	0	0.019	-0.008	18.383	2.097	2.097	0.000	0.000	0.000	0.000
546	B	89	GLU	-1	-0.924	-0.965	19.260	52.042	52.042	0.000	0.000	0.000	0.000
547	B	90	LEU	0	-0.022	0.000	13.372	1.475	1.475	0.000	0.000	0.000	0.000
548	B	91	PHE	0	-0.037	-0.006	14.407	3.039	3.039	0.000	0.000	0.000	0.000
549	B	92	ASP	-1	-0.724	-0.876	14.025	63.894	63.894	0.000	0.000	0.000	0.000
550	B	93	ARG	1	0.821	0.910	16.099	-55.607	-55.607	0.000	0.000	0.000	0.000
551	B	94	ASN	0	-0.027	-0.015	19.158	3.355	3.355	0.000	0.000	0.000	0.000
552	B	95	VAL	0	-0.054	-0.047	20.013	-1.645	-1.645	0.000	0.000	0.000	0.000
553	B	96	ILE	0	-0.059	-0.020	22.569	-1.899	-1.899	0.000	0.000	0.000	0.000
554	B	97	ASP	-1	-0.771	-0.889	24.808	42.637	42.637	0.000	0.000	0.000	0.000
555	B	98	GLY	0	-0.015	-0.001	24.075	-1.099	-1.099	0.000	0.000	0.000	0.000
556	B	99	ARG	1	0.823	0.919	24.084	-39.863	-39.863	0.000	0.000	0.000	0.000
557	B	100	ALA	0	-0.009	-0.009	20.615	1.898	1.898	0.000	0.000	0.000	0.000
558	B	101	MET	0	-0.025	0.021	15.843	0.142	0.142	0.000	0.000	0.000	0.000
559	B	102	ILE	0	-0.004	-0.020	17.335	1.986	1.986	0.000	0.000	0.000	0.000
560	B	103	ALA	0	0.022	0.007	13.330	2.717	2.717	0.000	0.000	0.000	0.000
561	B	104	SER	0	0.012	0.035	12.390	3.557	3.557	0.000	0.000	0.000	0.000
562	B	105	PHE	0	0.019	-0.003	12.701	3.604	3.604	0.000	0.000	0.000	0.000
563	B	106	LEU	0	-0.009	-0.001	12.636	2.232	2.232	0.000	0.000	0.000	0.000
564	B	107	THR	0	0.000	0.009	7.444	2.012	2.012	0.000	0.000	0.000	0.000
565	B	108	LEU	0	-0.013	0.001	8.511	7.374	7.374	0.000	0.000	0.000	0.000
566	B	109	THR	0	-0.022	-0.023	10.585	1.940	1.940	0.000	0.000	0.000	0.000
567	B	110	ILE	0	-0.057	-0.014	11.264	-2.300	-2.300	0.000	0.000	0.000	0.000
568	B	111	GLY	0	0.098	0.049	7.463	0.339	0.339	0.000	0.000	0.000	0.000
571	B	114	GLN	0	0.008	-0.002	7.914	-7.461	-7.461	0.000	0.000	0.000	0.000
572	B	115	GLY	0	0.000	0.001	5.679	-5.334	-5.334	0.000	0.000	0.000	0.000
573	B	116	MET	0	-0.040	-0.003	6.535	6.015	6.015	0.000	0.000	0.000	0.000
574	B	117	GLY	0	0.038	0.028	8.313	-8.466	-8.466	0.000	0.000	0.000	0.000
575	B	118	ASP	-1	-0.836	-0.918	9.984	94.118	94.118	0.000	0.000	0.000	0.000
576	B	119	VAL	0	-0.013	-0.009	11.927	-7.274	-7.274	0.000	0.000	0.000	0.000
577	B	120	GLU	-1	-0.968	-0.981	12.926	62.348	62.348	0.000	0.000	0.000	0.000
578	B	121	TYR	0	-0.017	-0.030	14.479	-0.254	-0.254	0.000	0.000	0.000	0.000
579	B	122	ALA	0	0.031	0.004	13.746	-1.401	-1.401	0.000	0.000	0.000	0.000
580	B	123	LYS	1	0.819	0.953	14.855	-52.225	-52.225	0.000	0.000	0.000	0.000
581	B	124	MET	0	0.001	0.004	15.686	-3.097	-3.097	0.000	0.000	0.000	0.000
582	B	125	TYR	0	-0.031	-0.040	18.275	-1.035	-1.035	0.000	0.000	0.000	0.000
583	B	126	ASP	-1	-0.764	-0.893	21.510	42.835	42.835	0.000	0.000	0.000	0.000
584	B	127	PHE	0	0.011	-0.011	20.149	2.519	2.519	0.000	0.000	0.000	0.000
585	B	128	TYR	0	0.006	0.030	22.154	-2.574	-2.574	0.000	0.000	0.000	0.000
586	B	129	VAL	0	0.021	0.004	23.279	2.090	2.090	0.000	0.000	0.000	0.000
587	B	130	PRO	0	0.020	0.029	23.917	-2.019	-2.019	0.000	0.000	0.000	0.000
588	B	131	PRO	0	0.086	0.024	26.822	0.673	0.673	0.000	0.000	0.000	0.000
589	B	132	ALA	0	-0.059	-0.039	26.774	-0.137	-0.137	0.000	0.000	0.000	0.000
590	B	133	TYR	0	0.034	0.014	18.365	0.443	0.443	0.000	0.000	0.000	0.000
591	B	134	LEU	0	0.038	0.017	24.591	0.447	0.447	0.000	0.000	0.000	0.000
592	B	135	LYS	1	0.946	0.970	26.579	-39.423	-39.423	0.000	0.000	0.000	0.000
593	B	136	LEU	0	-0.104	-0.040	23.692	-0.863	-0.863	0.000	0.000	0.000	0.000
594	B	137	PHE	0	0.024	0.009	20.191	1.146	1.146	0.000	0.000	0.000	0.000
595	B	138	ASP	-1	-0.820	-0.888	25.383	41.418	41.418	0.000	0.000	0.000	0.000
596	B	139	GLY	0	0.024	0.022	27.207	-1.546	-1.546	0.000	0.000	0.000	0.000
597	B	140	PRO	0	-0.018	0.000	29.205	-0.082	-0.082	0.000	0.000	0.000	0.000
598	B	141	SER	0	-0.038	-0.031	31.649	-0.284	-0.284	0.000	0.000	0.000	0.000
599	B	142	THR	0	-0.052	-0.008	34.166	-1.369	-1.369	0.000	0.000	0.000	0.000
600	B	143	THR	0	0.006	-0.007	35.073	0.618	0.618	0.000	0.000	0.000	0.000
601	B	144	ILE	0	0.088	0.036	37.343	-0.402	-0.402	0.000	0.000	0.000	0.000
602	B	145	LYS	1	0.928	0.980	39.701	-28.985	-28.985	0.000	0.000	0.000	0.000
603	B	146	ASP	-1	-0.818	-0.917	39.786	28.758	28.758	0.000	0.000	0.000	0.000
604	B	147	LEU	0	0.040	0.033	38.436	-0.389	-0.389	0.000	0.000	0.000	0.000
605	B	148	TRP	0	-0.037	-0.020	42.709	-0.532	-0.532	0.000	0.000	0.000	0.000
606	B	149	ARG	1	0.858	0.915	43.425	-27.482	-27.482	0.000	0.000	0.000	0.000
607	B	150	VAL	0	-0.010	0.012	44.415	-0.601	-0.601	0.000	0.000	0.000	0.000
608	B	151	LEU	0	-0.054	-0.029	44.849	-0.392	-0.392	0.000	0.000	0.000	0.000
609	B	152	GLY	0	0.012	0.028	48.472	-0.460	-0.460	0.000	0.000	0.000	0.000
610	B	153	ARG	1	0.790	0.902	47.009	-25.699	-25.699	0.000	0.000	0.000	0.000
611	B	154	PRO	0	-0.007	-0.008	49.494	0.137	0.137	0.000	0.000	0.000	0.000
612	B	155	VAL	0	0.009	-0.007	45.963	0.449	0.449	0.000	0.000	0.000	0.000
613	B	156	ILE	0	0.016	-0.003	45.057	0.679	0.679	0.000	0.000	0.000	0.000
614	B	157	ASN	0	-0.035	-0.019	45.166	0.017	0.017	0.000	0.000	0.000	0.000
615	B	158	GLY	0	0.060	0.027	45.778	-0.512	-0.512	0.000	0.000	0.000	0.000
616	B	159	GLY	0	-0.003	0.003	45.928	-0.420	-0.420	0.000	0.000	0.000	0.000
617	B	160	PHE	0	0.044	0.017	41.942	0.505	0.505	0.000	0.000	0.000	0.000
618	B	161	ILE	0	-0.025	-0.004	41.319	-0.612	-0.612	0.000	0.000	0.000	0.000
619	B	162	VAL	0	-0.022	-0.003	42.346	0.532	0.532	0.000	0.000	0.000	0.000
620	B	163	GLY	0	0.064	0.016	40.700	-0.174	-0.174	0.000	0.000	0.000	0.000
621	B	164	THR	0	-0.041	-0.038	40.165	-0.020	-0.020	0.000	0.000	0.000	0.000
622	B	165	ILE	0	0.018	0.003	34.987	0.302	0.302	0.000	0.000	0.000	0.000
623	B	166	ILE	0	-0.011	0.000	38.011	-0.570	-0.570	0.000	0.000	0.000	0.000
624	B	167	LYS	1	0.889	0.941	34.456	-32.182	-32.182	0.000	0.000	0.000	0.000
625	B	168	PRO	0	0.006	0.010	38.591	-0.793	-0.793	0.000	0.000	0.000	0.000
626	B	169	LYS	1	0.797	0.912	30.459	-36.271	-36.271	0.000	0.000	0.000	0.000
627	B	170	LEU	0	-0.040	-0.023	30.843	0.352	0.352	0.000	0.000	0.000	0.000
628	B	171	GLY	0	0.047	0.016	35.409	-0.264	-0.264	0.000	0.000	0.000	0.000
629	B	172	LEU	0	-0.024	0.011	38.550	-0.700	-0.700	0.000	0.000	0.000	0.000
630	B	173	ARG	1	0.927	0.976	40.085	-25.968	-25.968	0.000	0.000	0.000	0.000
631	B	174	PRO	0	0.055	0.013	41.455	-0.257	-0.257	0.000	0.000	0.000	0.000
632	B	175	GLN	0	0.015	0.011	43.185	0.021	0.021	0.000	0.000	0.000	0.000
633	B	176	PRO	0	-0.009	-0.017	44.660	-0.187	-0.187	0.000	0.000	0.000	0.000
634	B	177	PHE	0	0.034	0.029	37.850	-0.156	-0.156	0.000	0.000	0.000	0.000
635	B	178	ALA	0	0.049	0.017	43.193	0.063	0.063	0.000	0.000	0.000	0.000
636	B	179	ASN	0	-0.038	-0.032	45.410	-0.381	-0.381	0.000	0.000	0.000	0.000
637	B	180	ALA	0	0.047	0.041	43.996	-0.318	-0.318	0.000	0.000	0.000	0.000
638	B	181	CYS	0	-0.049	-0.015	42.896	0.174	0.174	0.000	0.000	0.000	0.000
639	B	182	TYR	0	-0.033	-0.015	45.158	-0.329	-0.329	0.000	0.000	0.000	0.000
640	B	183	ASP	-1	-0.901	-0.959	48.651	23.355	23.355	0.000	0.000	0.000	0.000
641	B	184	PHE	0	-0.016	-0.002	44.229	-0.290	-0.290	0.000	0.000	0.000	0.000
642	B	185	TRP	0	0.040	0.003	43.087	-0.355	-0.355	0.000	0.000	0.000	0.000
643	B	186	LEU	0	-0.045	-0.018	48.315	-0.397	-0.397	0.000	0.000	0.000	0.000
644	B	187	GLY	0	-0.081	-0.040	50.254	-0.470	-0.470	0.000	0.000	0.000	0.000
645	B	188	GLY	0	-0.041	-0.014	46.793	0.001	0.001	0.000	0.000	0.000	0.000
646	B	189	ASP	-1	-0.795	-0.895	44.774	25.195	25.195	0.000	0.000	0.000	0.000
647	B	190	PHE	0	-0.009	-0.008	36.322	-0.018	-0.018	0.000	0.000	0.000	0.000
648	B	191	ILE	0	-0.011	0.014	39.605	-0.055	-0.055	0.000	0.000	0.000	0.000
649	B	192	KCX	-1	-0.553	-0.834	31.963	35.954	35.954	0.000	0.000	0.000	0.000
650	B	193	ASN	0	0.047	0.009	33.397	-0.374	-0.374	0.000	0.000	0.000	0.000
651	B	194	ASP	0	0.189	0.033	33.326	0.596	0.596	0.000	0.000	0.000	0.000
652	B	195	GLU	0	0.134	-0.061	27.721	-0.240	-0.240	0.000	0.000	0.000	0.000
653	B	501	merge:B:AS	-1	-1.631	-0.984	27.218	36.027	36.027	0.000	0.000	0.000	0.000
654	B	196	PRO	0	-0.030	0.027	28.034	0.611	0.611	0.000	0.000	0.000	0.000
655	B	197	GLN	0	-0.070	-0.012	29.202	-0.403	-0.403	0.000	0.000	0.000	0.000
656	B	198	GLY	0	0.037	0.011	31.645	0.607	0.607	0.000	0.000	0.000	0.000
657	B	199	ASN	0	-0.065	-0.029	31.998	-2.258	-2.258	0.000	0.000	0.000	0.000
658	B	200	GLN	0	0.028	0.027	30.625	-0.534	-0.534	0.000	0.000	0.000	0.000
659	B	201	VAL	0	-0.002	-0.013	34.088	-0.774	-0.774	0.000	0.000	0.000	0.000
660	B	202	PHE	0	-0.015	-0.005	35.091	-0.941	-0.941	0.000	0.000	0.000	0.000
661	B	203	ALA	0	-0.029	-0.035	37.419	-0.955	-0.955	0.000	0.000	0.000	0.000
662	B	204	PRO	0	0.035	0.042	37.223	0.688	0.688	0.000	0.000	0.000	0.000
663	B	205	PHE	0	0.077	0.031	34.528	-0.751	-0.751	0.000	0.000	0.000	0.000
664	B	206	LYS	1	0.899	0.957	37.059	-30.433	-30.433	0.000	0.000	0.000	0.000
665	B	207	ASP	-1	-0.910	-0.957	40.049	26.729	26.729	0.000	0.000	0.000	0.000
666	B	208	THR	0	-0.006	-0.014	38.838	-0.771	-0.771	0.000	0.000	0.000	0.000
667	B	209	VAL	0	0.008	0.014	38.125	-0.470	-0.470	0.000	0.000	0.000	0.000
668	B	210	ARG	1	0.935	0.966	40.956	-27.287	-27.287	0.000	0.000	0.000	0.000
669	B	211	ALA	0	-0.003	0.009	44.347	-0.543	-0.543	0.000	0.000	0.000	0.000
670	B	212	VAL	0	0.017	0.004	40.986	-0.547	-0.547	0.000	0.000	0.000	0.000
671	B	213	ALA	0	0.014	0.008	44.230	-0.364	-0.364	0.000	0.000	0.000	0.000
672	B	214	ASP	-1	-0.932	-0.970	45.813	22.892	22.892	0.000	0.000	0.000	0.000
673	B	215	ALA	0	-0.021	-0.011	46.706	-0.491	-0.491	0.000	0.000	0.000	0.000
674	B	216	MET	0	-0.031	0.003	43.523	-0.326	-0.326	0.000	0.000	0.000	0.000
675	B	217	ARG	1	0.952	0.972	47.981	-24.487	-24.487	0.000	0.000	0.000	0.000
676	B	218	ARG	1	0.965	0.996	50.252	-23.594	-23.594	0.000	0.000	0.000	0.000
677	B	219	ALA	0	0.005	-0.007	49.996	-0.405	-0.405	0.000	0.000	0.000	0.000
678	B	220	GLN	0	-0.011	0.002	48.714	0.152	0.152	0.000	0.000	0.000	0.000
679	B	221	ASP	-1	-0.921	-0.948	52.664	21.537	21.537	0.000	0.000	0.000	0.000
680	B	222	LYS	1	0.838	0.927	55.277	-20.880	-20.880	0.000	0.000	0.000	0.000
681	B	223	THR	0	-0.086	-0.074	53.048	-0.211	-0.211	0.000	0.000	0.000	0.000
682	B	224	GLY	0	0.013	0.025	55.843	-0.186	-0.186	0.000	0.000	0.000	0.000
683	B	225	GLU	-1	-0.961	-0.969	51.888	22.496	22.496	0.000	0.000	0.000	0.000
684	B	226	ALA	0	-0.007	-0.006	48.450	0.144	0.144	0.000	0.000	0.000	0.000
685	B	227	LYS	1	0.835	0.925	46.525	-24.053	-24.053	0.000	0.000	0.000	0.000
686	B	228	LEU	0	0.009	-0.004	41.521	0.187	0.187	0.000	0.000	0.000	0.000
687	B	229	PHE	0	-0.007	-0.022	37.195	-0.230	-0.230	0.000	0.000	0.000	0.000
688	B	230	SER	0	-0.032	-0.008	34.162	0.382	0.382	0.000	0.000	0.000	0.000
689	B	231	PHE	0	0.040	0.008	34.958	0.036	0.036	0.000	0.000	0.000	0.000
690	B	232	ASN	0	0.022	0.024	28.608	1.562	1.562	0.000	0.000	0.000	0.000
691	B	233	ILE	0	-0.054	-0.031	29.145	-0.643	-0.643	0.000	0.000	0.000	0.000
692	B	234	THR	0	0.011	-0.005	24.014	1.168	1.168	0.000	0.000	0.000	0.000
693	B	235	ALA	0	-0.003	-0.015	24.898	-0.873	-0.873	0.000	0.000	0.000	0.000
694	B	236	ASP	-1	-0.776	-0.878	20.432	53.128	53.128	0.000	0.000	0.000	0.000
695	B	237	ASP	-1	-0.796	-0.905	21.649	44.660	44.660	0.000	0.000	0.000	0.000
696	B	238	HIS	1	0.900	0.927	23.860	-44.586	-44.586	0.000	0.000	0.000	0.000
697	B	239	TYR	0	0.018	-0.010	25.482	-1.800	-1.800	0.000	0.000	0.000	0.000
698	B	240	GLU	-1	-0.720	-0.832	27.388	35.309	35.309	0.000	0.000	0.000	0.000
699	B	241	MET	0	-0.054	-0.015	25.438	-0.516	-0.516	0.000	0.000	0.000	0.000
700	B	242	LEU	0	-0.037	-0.015	29.023	-0.985	-0.985	0.000	0.000	0.000	0.000
701	B	243	ALA	0	0.042	0.030	31.645	-1.160	-1.160	0.000	0.000	0.000	0.000
702	B	244	ARG	1	0.741	0.855	30.058	-38.470	-38.470	0.000	0.000	0.000	0.000
703	B	245	GLY	0	0.035	0.006	33.078	-0.984	-0.984	0.000	0.000	0.000	0.000
704	B	246	GLU	-1	-0.901	-0.967	34.681	32.393	32.393	0.000	0.000	0.000	0.000
705	B	247	PHE	0	-0.006	-0.004	37.092	-1.054	-1.054	0.000	0.000	0.000	0.000
706	B	248	ILE	0	-0.007	0.006	35.504	-0.931	-0.931	0.000	0.000	0.000	0.000
707	B	249	LEU	0	-0.026	-0.010	37.598	-0.792	-0.792	0.000	0.000	0.000	0.000
708	B	250	GLU	-1	-0.946	-0.964	40.887	26.869	26.869	0.000	0.000	0.000	0.000
709	B	251	THR	0	-0.094	-0.059	42.193	-0.867	-0.867	0.000	0.000	0.000	0.000
710	B	252	PHE	0	-0.047	-0.042	41.655	-0.603	-0.603	0.000	0.000	0.000	0.000
711	B	253	ALA	0	0.024	0.029	44.915	-0.571	-0.571	0.000	0.000	0.000	0.000
712	B	254	ASP	-1	-0.933	-0.959	46.541	24.138	24.138	0.000	0.000	0.000	0.000
713	B	255	ASN	0	-0.003	-0.007	46.378	-0.197	-0.197	0.000	0.000	0.000	0.000
714	B	256	ALA	0	0.019	0.007	42.538	0.543	0.543	0.000	0.000	0.000	0.000
715	B	257	ASP	-1	-0.875	-0.942	41.820	26.997	26.997	0.000	0.000	0.000	0.000
716	B	258	HIS	1	0.803	0.900	42.890	-25.609	-25.609	0.000	0.000	0.000	0.000
717	B	259	ILE	0	-0.011	-0.003	37.590	0.185	0.185	0.000	0.000	0.000	0.000
718	B	260	ALA	0	-0.043	-0.009	35.442	0.215	0.215	0.000	0.000	0.000	0.000
719	B	261	PHE	0	-0.009	-0.014	31.821	-0.222	-0.222	0.000	0.000	0.000	0.000
720	B	262	LEU	0	-0.008	-0.003	28.688	0.574	0.574	0.000	0.000	0.000	0.000
721	B	263	VAL	0	0.015	-0.009	24.344	0.222	0.222	0.000	0.000	0.000	0.000
722	B	264	ASP	-1	-0.809	-0.927	23.301	43.133	43.133	0.000	0.000	0.000	0.000
723	B	265	GLY	0	-0.018	-0.021	22.078	1.843	1.843	0.000	0.000	0.000	0.000
724	B	266	TYR	0	-0.040	-0.002	15.685	2.027	2.027	0.000	0.000	0.000	0.000
725	B	267	VAL	0	-0.017	-0.008	17.595	2.979	2.979	0.000	0.000	0.000	0.000
726	B	268	ALA	0	0.002	-0.007	17.709	2.158	2.158	0.000	0.000	0.000	0.000
727	B	269	GLY	0	0.015	0.008	17.307	1.961	1.961	0.000	0.000	0.000	0.000
728	B	270	PRO	0	0.041	0.011	16.551	-3.067	-3.067	0.000	0.000	0.000	0.000
729	B	271	ALA	0	0.025	0.022	17.976	-2.368	-2.368	0.000	0.000	0.000	0.000
730	B	272	ALA	0	0.011	0.002	19.789	-2.462	-2.462	0.000	0.000	0.000	0.000
731	B	273	VAL	0	-0.016	0.000	22.308	-2.344	-2.344	0.000	0.000	0.000	0.000
732	B	274	THR	0	0.030	0.009	21.749	-2.374	-2.374	0.000	0.000	0.000	0.000
733	B	275	THR	0	-0.020	0.007	23.514	-1.662	-1.662	0.000	0.000	0.000	0.000
734	B	276	ALA	0	0.015	0.012	25.733	-1.492	-1.492	0.000	0.000	0.000	0.000
735	B	277	ARG	1	0.819	0.923	26.918	-39.770	-39.770	0.000	0.000	0.000	0.000
736	B	278	ARG	1	0.749	0.835	25.137	-44.876	-44.876	0.000	0.000	0.000	0.000
737	B	279	ALA	0	-0.025	0.003	29.039	-1.003	-1.003	0.000	0.000	0.000	0.000
738	B	280	PHE	0	-0.016	-0.011	31.056	-1.253	-1.253	0.000	0.000	0.000	0.000
739	B	281	PRO	0	0.039	0.036	32.713	-0.252	-0.252	0.000	0.000	0.000	0.000
740	B	282	LYS	1	0.915	0.966	33.861	-29.209	-29.209	0.000	0.000	0.000	0.000
741	B	283	GLN	0	-0.027	-0.013	35.362	-1.195	-1.195	0.000	0.000	0.000	0.000
742	B	284	TYR	0	-0.003	-0.021	34.381	1.067	1.067	0.000	0.000	0.000	0.000
743	B	285	LEU	0	0.014	0.018	27.688	-0.048	-0.048	0.000	0.000	0.000	0.000
744	B	286	HIS	0	-0.018	-0.027	30.604	-0.393	-0.393	0.000	0.000	0.000	0.000
745	B	287	TYR	0	0.040	0.005	21.138	0.715	0.715	0.000	0.000	0.000	0.000
746	B	288	HIS	0	0.192	0.102	26.483	-1.478	-1.478	0.000	0.000	0.000	0.000
747	B	289	ARG	1	0.805	0.875	23.464	-40.295	-40.295	0.000	0.000	0.000	0.000
748	B	290	ALA	0	0.036	0.025	22.965	1.323	1.323	0.000	0.000	0.000	0.000
749	B	291	GLY	0	0.039	0.015	20.137	1.520	1.520	0.000	0.000	0.000	0.000
750	B	292	HIS	0	0.039	0.052	19.452	3.389	3.389	0.000	0.000	0.000	0.000
751	B	293	GLY	0	0.011	0.020	19.958	1.590	1.590	0.000	0.000	0.000	0.000
752	B	294	ALA	0	0.010	0.010	16.934	0.045	0.045	0.000	0.000	0.000	0.000
753	B	295	VAL	0	-0.042	-0.023	14.670	2.313	2.313	0.000	0.000	0.000	0.000
754	B	296	THR	0	-0.052	-0.074	17.810	-1.082	-1.082	0.000	0.000	0.000	0.000
755	B	297	SER	0	-0.032	-0.025	21.249	-1.297	-1.297	0.000	0.000	0.000	0.000
756	B	298	PRO	0	0.007	-0.017	22.428	2.161	2.161	0.000	0.000	0.000	0.000
757	B	299	GLN	0	0.006	0.016	21.637	1.613	1.613	0.000	0.000	0.000	0.000
758	B	300	SER	0	-0.019	0.006	17.814	2.113	2.113	0.000	0.000	0.000	0.000
759	B	301	LYS	1	0.930	0.964	18.759	-52.113	-52.113	0.000	0.000	0.000	0.000
760	B	302	ARG	1	0.821	0.903	10.432	-83.901	-83.901	0.000	0.000	0.000	0.000
761	B	303	GLY	0	0.058	0.029	14.062	-3.118	-3.118	0.000	0.000	0.000	0.000
762	B	304	TYR	0	0.020	0.004	14.889	-1.462	-1.462	0.000	0.000	0.000	0.000
763	B	305	THR	0	0.057	0.028	18.101	-0.983	-0.983	0.000	0.000	0.000	0.000
764	B	306	ALA	0	0.083	0.024	21.745	0.747	0.747	0.000	0.000	0.000	0.000
765	B	307	PHE	0	0.010	0.017	24.234	-0.513	-0.513	0.000	0.000	0.000	0.000
766	B	308	VAL	0	0.027	0.019	18.858	-0.595	-0.595	0.000	0.000	0.000	0.000
767	B	309	LEU	0	0.001	-0.003	20.033	0.213	0.213	0.000	0.000	0.000	0.000
768	B	310	SER	0	-0.004	-0.017	21.894	-0.779	-0.779	0.000	0.000	0.000	0.000
769	B	311	LYS	1	0.842	0.925	23.912	-45.638	-45.638	0.000	0.000	0.000	0.000
770	B	312	MET	0	-0.011	-0.007	17.750	0.378	0.378	0.000	0.000	0.000	0.000
771	B	313	ALA	0	-0.019	-0.004	22.448	-0.126	-0.126	0.000	0.000	0.000	0.000
772	B	314	ARG	1	0.805	0.922	24.645	-37.353	-37.353	0.000	0.000	0.000	0.000
773	B	315	LEU	0	-0.012	-0.020	22.684	-0.887	-0.887	0.000	0.000	0.000	0.000
774	B	316	GLN	0	-0.008	-0.022	21.306	0.267	0.267	0.000	0.000	0.000	0.000
775	B	317	GLY	0	0.011	0.025	24.393	-0.356	-0.356	0.000	0.000	0.000	0.000
776	B	318	ALA	0	-0.003	-0.002	27.274	-1.050	-1.050	0.000	0.000	0.000	0.000
777	B	319	SER	0	0.005	0.003	28.995	-0.449	-0.449	0.000	0.000	0.000	0.000
778	B	320	GLY	0	-0.006	0.001	31.680	-1.105	-1.105	0.000	0.000	0.000	0.000
779	B	321	ILE	0	-0.019	-0.001	25.226	1.068	1.068	0.000	0.000	0.000	0.000
780	B	322	HIS	0	0.020	0.030	28.471	-1.285	-1.285	0.000	0.000	0.000	0.000
781	B	323	THR	0	-0.008	-0.009	28.342	1.118	1.118	0.000	0.000	0.000	0.000
782	B	324	GLY	0	0.027	0.022	30.343	0.315	0.315	0.000	0.000	0.000	0.000
783	B	325	THR	0	-0.020	-0.019	31.469	-0.752	-0.752	0.000	0.000	0.000	0.000
784	B	326	MET	0	-0.036	-0.008	33.363	-1.311	-1.311	0.000	0.000	0.000	0.000
785	B	327	GLY	0	0.045	0.036	34.068	-0.700	-0.700	0.000	0.000	0.000	0.000
786	B	328	PHE	0	-0.016	0.001	35.550	-0.771	-0.771	0.000	0.000	0.000	0.000
787	B	329	GLY	0	-0.004	-0.005	36.285	-0.967	-0.967	0.000	0.000	0.000	0.000
788	B	330	LYS	1	0.720	0.845	32.508	-34.161	-34.161	0.000	0.000	0.000	0.000
789	B	331	MET	0	-0.027	-0.002	29.132	0.398	0.398	0.000	0.000	0.000	0.000
790	B	332	GLU	-1	-0.869	-0.902	26.195	42.433	42.433	0.000	0.000	0.000	0.000
791	B	333	GLY	0	-0.017	-0.009	29.436	0.734	0.734	0.000	0.000	0.000	0.000
792	B	334	GLU	-1	-0.935	-0.971	31.191	34.934	34.934	0.000	0.000	0.000	0.000
793	B	335	ALA	0	0.048	0.032	33.465	0.113	0.113	0.000	0.000	0.000	0.000
794	B	336	ALA	0	0.003	-0.008	33.092	-0.358	-0.358	0.000	0.000	0.000	0.000
795	B	337	ASP	-1	-0.825	-0.921	30.569	39.116	39.116	0.000	0.000	0.000	0.000
796	B	338	ARG	1	0.897	0.943	32.371	-30.245	-30.245	0.000	0.000	0.000	0.000
797	B	339	ALA	0	-0.008	-0.012	32.023	-0.228	-0.228	0.000	0.000	0.000	0.000
798	B	340	ILE	0	-0.021	-0.015	27.946	0.634	0.634	0.000	0.000	0.000	0.000
799	B	341	ALA	0	-0.011	-0.008	30.695	0.286	0.286	0.000	0.000	0.000	0.000
800	B	342	TYR	0	-0.018	-0.033	33.606	-0.192	-0.192	0.000	0.000	0.000	0.000
801	B	343	MET	0	-0.035	0.015	28.330	-0.051	-0.051	0.000	0.000	0.000	0.000
802	B	344	ILE	0	-0.041	-0.025	28.827	0.552	0.552	0.000	0.000	0.000	0.000
803	B	345	THR	0	-0.027	-0.020	31.448	-0.077	-0.077	0.000	0.000	0.000	0.000
804	B	346	GLU	-1	-0.890	-0.933	35.082	29.997	29.997	0.000	0.000	0.000	0.000
805	B	347	ASP	-1	-0.861	-0.928	34.683	33.727	33.727	0.000	0.000	0.000	0.000
806	B	348	ALA	0	-0.004	-0.004	34.624	0.686	0.686	0.000	0.000	0.000	0.000
807	B	349	ALA	0	-0.020	-0.007	32.607	-0.653	-0.653	0.000	0.000	0.000	0.000
808	B	350	ASP	-1	-0.893	-0.947	32.215	35.474	35.474	0.000	0.000	0.000	0.000
809	B	351	GLY	0	0.015	0.002	28.388	-0.125	-0.125	0.000	0.000	0.000	0.000
810	B	352	PRO	0	-0.081	-0.041	26.063	-0.766	-0.766	0.000	0.000	0.000	0.000
811	B	353	TYR	0	-0.040	-0.031	25.190	-0.245	-0.245	0.000	0.000	0.000	0.000
812	B	354	PHE	0	-0.020	-0.005	23.035	-0.344	-0.344	0.000	0.000	0.000	0.000
813	B	355	HIS	1	0.869	0.951	28.512	-35.104	-35.104	0.000	0.000	0.000	0.000
814	B	356	GLN	0	-0.035	-0.038	27.110	2.501	2.501	0.000	0.000	0.000	0.000
815	B	357	GLU	-1	-0.847	-0.921	30.639	32.284	32.284	0.000	0.000	0.000	0.000
816	B	358	TRP	0	0.027	-0.028	26.983	2.019	2.019	0.000	0.000	0.000	0.000
817	B	359	LEU	0	-0.061	-0.030	31.539	0.277	0.277	0.000	0.000	0.000	0.000
818	B	360	GLY	0	0.018	0.013	34.799	-0.167	-0.167	0.000	0.000	0.000	0.000
819	B	361	MET	0	-0.058	0.000	27.977	0.095	0.095	0.000	0.000	0.000	0.000
820	B	362	ASN	0	-0.034	-0.030	33.456	-1.055	-1.055	0.000	0.000	0.000	0.000
821	B	363	PRO	0	-0.002	0.015	32.968	1.026	1.026	0.000	0.000	0.000	0.000
822	B	364	THR	0	-0.030	-0.022	29.555	0.171	0.171	0.000	0.000	0.000	0.000
823	B	365	THR	0	-0.042	-0.028	32.661	-0.681	-0.681	0.000	0.000	0.000	0.000
824	B	366	PRO	0	0.038	0.017	33.143	0.946	0.946	0.000	0.000	0.000	0.000
825	B	367	ILE	0	-0.032	-0.011	32.197	-1.131	-1.131	0.000	0.000	0.000	0.000
826	B	368	ILE	0	-0.025	-0.015	33.154	0.843	0.843	0.000	0.000	0.000	0.000
827	B	369	SER	0	0.054	0.002	33.061	-1.241	-1.241	0.000	0.000	0.000	0.000
828	B	370	GLY	0	0.060	0.035	33.322	0.890	0.890	0.000	0.000	0.000	0.000
829	B	371	GLY	0	-0.023	-0.015	34.288	-0.077	-0.077	0.000	0.000	0.000	0.000
830	B	372	MET	0	-0.036	-0.007	37.300	-0.538	-0.538	0.000	0.000	0.000	0.000
831	B	373	ASN	0	0.018	-0.021	39.725	-0.468	-0.468	0.000	0.000	0.000	0.000
832	B	374	ALA	0	0.039	0.008	43.382	0.099	0.099	0.000	0.000	0.000	0.000
833	B	375	LEU	0	0.000	0.002	46.083	-0.133	-0.133	0.000	0.000	0.000	0.000
834	B	376	ARG	1	0.817	0.891	39.462	-29.430	-29.430	0.000	0.000	0.000	0.000
835	B	377	MET	0	-0.042	0.002	43.038	0.407	0.407	0.000	0.000	0.000	0.000
836	B	378	PRO	0	0.023	0.012	44.221	0.312	0.312	0.000	0.000	0.000	0.000
837	B	379	GLY	0	0.056	0.038	44.597	0.021	0.021	0.000	0.000	0.000	0.000
838	B	380	PHE	0	0.001	0.006	36.707	0.355	0.355	0.000	0.000	0.000	0.000
839	B	381	PHE	0	-0.010	-0.028	41.478	0.508	0.508	0.000	0.000	0.000	0.000
840	B	382	ASP	-1	-0.910	-0.936	43.691	25.590	25.590	0.000	0.000	0.000	0.000
841	B	383	ASN	0	-0.072	-0.028	37.753	-0.093	-0.093	0.000	0.000	0.000	0.000
842	B	384	LEU	0	-0.017	-0.004	37.455	0.454	0.454	0.000	0.000	0.000	0.000
843	B	385	GLY	0	0.038	0.035	40.451	0.216	0.216	0.000	0.000	0.000	0.000
844	B	386	HIS	0	-0.028	-0.019	38.755	-1.194	-1.194	0.000	0.000	0.000	0.000
845	B	387	SER	0	0.014	-0.024	42.649	0.397	0.397	0.000	0.000	0.000	0.000
846	B	388	ASN	0	-0.041	-0.021	42.048	-0.625	-0.625	0.000	0.000	0.000	0.000
847	B	389	LEU	0	-0.005	-0.007	38.368	0.676	0.676	0.000	0.000	0.000	0.000
848	B	390	ILE	0	0.007	0.016	36.795	-0.798	-0.798	0.000	0.000	0.000	0.000
849	B	391	MET	0	0.002	0.007	37.666	0.530	0.530	0.000	0.000	0.000	0.000
850	B	392	THR	0	-0.036	-0.013	36.022	-0.530	-0.530	0.000	0.000	0.000	0.000
851	B	393	ALA	0	0.008	0.003	37.770	0.483	0.483	0.000	0.000	0.000	0.000
852	B	394	GLY	0	0.027	0.022	38.431	-0.680	-0.680	0.000	0.000	0.000	0.000
853	B	395	GLY	0	0.023	-0.013	38.925	-0.815	-0.815	0.000	0.000	0.000	0.000
854	B	396	GLY	0	-0.031	-0.011	40.783	-0.696	-0.696	0.000	0.000	0.000	0.000
855	B	397	ALA	0	-0.037	-0.010	42.800	-0.742	-0.742	0.000	0.000	0.000	0.000
856	B	398	PHE	0	0.012	-0.024	41.681	-0.796	-0.796	0.000	0.000	0.000	0.000
857	B	399	GLY	0	0.075	0.042	44.367	-0.208	-0.208	0.000	0.000	0.000	0.000
858	B	400	HIS	0	-0.087	-0.017	45.419	-0.332	-0.332	0.000	0.000	0.000	0.000
859	B	401	VAL	0	-0.007	-0.011	48.561	-0.104	-0.104	0.000	0.000	0.000	0.000
860	B	402	ASP	-1	-0.843	-0.916	51.626	21.381	21.381	0.000	0.000	0.000	0.000
861	B	403	GLY	0	0.008	0.009	50.218	-0.237	-0.237	0.000	0.000	0.000	0.000
862	B	404	GLY	0	0.060	0.022	47.499	0.125	0.125	0.000	0.000	0.000	0.000
863	B	405	ALA	0	0.014	0.014	48.327	0.201	0.201	0.000	0.000	0.000	0.000
864	B	406	ALA	0	0.009	-0.006	50.933	-0.039	-0.039	0.000	0.000	0.000	0.000
865	B	407	GLY	0	0.075	0.039	47.661	0.029	0.029	0.000	0.000	0.000	0.000
866	B	408	ALA	0	0.002	0.013	46.889	0.246	0.246	0.000	0.000	0.000	0.000
867	B	409	LYS	1	0.950	0.969	47.913	-21.842	-21.842	0.000	0.000	0.000	0.000
868	B	410	SER	0	-0.055	-0.027	48.408	0.002	0.002	0.000	0.000	0.000	0.000
869	B	411	LEU	0	0.016	0.000	43.547	-0.011	-0.011	0.000	0.000	0.000	0.000
870	B	412	ARG	1	0.832	0.893	47.150	-24.450	-24.450	0.000	0.000	0.000	0.000
871	B	413	GLN	0	-0.032	-0.038	49.387	-0.001	-0.001	0.000	0.000	0.000	0.000
872	B	414	ALA	0	0.035	0.014	47.514	-0.189	-0.189	0.000	0.000	0.000	0.000
873	B	415	GLU	-1	-0.861	-0.902	46.341	25.042	25.042	0.000	0.000	0.000	0.000
874	B	416	GLN	0	0.009	-0.007	48.437	-0.395	-0.395	0.000	0.000	0.000	0.000
875	B	417	CYS	0	-0.008	-0.007	51.688	-0.336	-0.336	0.000	0.000	0.000	0.000
876	B	418	TRP	0	-0.052	-0.012	46.544	-0.162	-0.162	0.000	0.000	0.000	0.000
877	B	419	LYS	1	0.896	0.953	47.920	-25.235	-25.235	0.000	0.000	0.000	0.000
878	B	420	GLN	0	-0.064	-0.033	51.893	-0.448	-0.448	0.000	0.000	0.000	0.000
879	B	421	GLY	0	0.004	0.021	53.426	-0.371	-0.371	0.000	0.000	0.000	0.000
880	B	422	ALA	0	-0.047	-0.014	54.439	-0.301	-0.301	0.000	0.000	0.000	0.000
881	B	423	ASP	-1	-0.836	-0.936	54.212	22.308	22.308	0.000	0.000	0.000	0.000
882	B	424	PRO	0	0.022	0.009	51.018	-0.298	-0.298	0.000	0.000	0.000	0.000
883	B	425	VAL	0	-0.035	-0.033	53.662	-0.203	-0.203	0.000	0.000	0.000	0.000
884	B	426	GLU	-1	-0.975	-0.976	56.124	19.562	19.562	0.000	0.000	0.000	0.000
885	B	427	PHE	0	0.026	0.003	54.357	-0.272	-0.272	0.000	0.000	0.000	0.000
886	B	428	ALA	0	-0.040	-0.030	55.718	-0.102	-0.102	0.000	0.000	0.000	0.000
887	B	429	LYS	1	0.908	0.964	57.258	-20.228	-20.228	0.000	0.000	0.000	0.000
888	B	430	ASP	-1	-0.882	-0.928	60.415	19.349	19.349	0.000	0.000	0.000	0.000
889	B	431	HIS	1	0.803	0.907	55.933	-21.155	-21.155	0.000	0.000	0.000	0.000
890	B	432	ARG	1	1.043	1.022	56.730	-20.277	-20.277	0.000	0.000	0.000	0.000
891	B	433	GLU	-1	-0.855	-0.911	52.794	21.704	21.704	0.000	0.000	0.000	0.000
892	B	434	PHE	0	0.020	0.000	49.396	0.382	0.382	0.000	0.000	0.000	0.000
893	B	435	ALA	0	-0.030	-0.012	52.627	0.260	0.260	0.000	0.000	0.000	0.000
894	B	436	ARG	1	0.755	0.851	54.293	-21.507	-21.507	0.000	0.000	0.000	0.000
895	B	437	ALA	0	0.026	0.034	48.869	0.269	0.269	0.000	0.000	0.000	0.000
896	B	438	PHE	0	-0.040	-0.031	49.694	0.429	0.429	0.000	0.000	0.000	0.000
897	B	439	GLU	-1	-0.924	-0.964	51.651	21.379	21.379	0.000	0.000	0.000	0.000
898	B	440	SER	0	-0.029	-0.003	48.512	-0.014	-0.014	0.000	0.000	0.000	0.000
899	B	441	PHE	0	-0.001	0.009	44.579	0.422	0.422	0.000	0.000	0.000	0.000
900	B	442	PRO	0	0.026	0.007	47.535	0.052	0.052	0.000	0.000	0.000	0.000
901	B	443	GLN	0	0.047	0.022	45.250	-0.019	-0.019	0.000	0.000	0.000	0.000
902	B	444	ASP	-1	-0.812	-0.893	43.656	27.856	27.856	0.000	0.000	0.000	0.000
903	B	445	ALA	0	0.023	0.011	46.111	-0.054	-0.054	0.000	0.000	0.000	0.000
904	B	446	ASP	-1	-0.853	-0.907	49.379	23.249	23.249	0.000	0.000	0.000	0.000
905	B	447	LYS	1	0.918	0.961	42.122	-27.942	-27.942	0.000	0.000	0.000	0.000
906	B	448	LEU	0	-0.069	-0.028	44.308	0.201	0.201	0.000	0.000	0.000	0.000
907	B	449	TYR	0	-0.021	-0.021	48.146	-0.340	-0.340	0.000	0.000	0.000	0.000
908	B	450	PRO	0	0.048	0.023	51.149	-0.427	-0.427	0.000	0.000	0.000	0.000
909	B	451	ASN	0	-0.098	-0.051	53.564	-0.510	-0.510	0.000	0.000	0.000	0.000
910	B	452	TRP	0	0.022	-0.013	52.852	-0.552	-0.552	0.000	0.000	0.000	0.000
911	B	453	ARG	1	0.873	0.937	52.708	-22.798	-22.798	0.000	0.000	0.000	0.000
912	B	454	ALA	0	-0.020	-0.004	58.207	-0.307	-0.307	0.000	0.000	0.000	0.000
913	B	455	LYS	1	0.944	0.993	59.170	-20.913	-20.913	0.000	0.000	0.000	0.000
915	B	500	CAP	-4	-3.168	-3.605	28.144	141.414	141.414	0.000	0.000	0.000	0.000

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