FMO DATABASE

FMODB ID: 14N9Z

Calculation Name: 4LF1-AB-Xray434

Preferred Name:

Target Type:

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

ligand 3-letter code: CAP

PDB ID: 4LF1

Chain ID: AB

ChEMBL ID:

UniProt ID: Q6N0W9

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI: 10.3390/ijms231911347

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-27058036.045858
FMO2-HF: Nuclear repulsion	26700747.263345
FMO2-HF: Total energy	-357288.782513
FMO2-MP2: Total energy	-358318.611173

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.
-947.662	-908.287	110.518	-70.158	-79.739	-0.660

Interactive mode: IFIE and PIEDA for fragment #913(A:800:CAP)

Summations of interaction energy for fragment #913(A:800: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.
-947.662	-908.287	110.518	-70.158	-79.739	0.66

Interaction energy analysis for fragmet #913(A:800:CAP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -4 / q_Mulliken : -3.231 / q_NPA : -3.666

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	0.033	-0.003	2.151	-12.152	-10.112	6.232	-3.100	-5.172	0.019
166	A	166	ILE	0	-0.003	0.000	4.992	1.966	2.099	-0.001	-0.005	-0.127	0.000
167	A	167	LYS	1	0.886	0.936	2.393	-223.955	-219.122	4.078	-3.819	-5.091	0.049
169	A	169	LYS	1	0.780	0.901	3.965	-150.156	-149.140	0.000	-0.574	-0.443	0.002
192	A	192	KCX	-1	-0.654	-0.899	2.317	195.934	195.053	10.920	-2.982	-7.058	-0.048
194	A	194	ASP	0	0.190	0.018	4.203	6.933	7.122	-0.001	-0.054	-0.134	0.000
195	A	195	GLU	0	0.107	-0.057	4.315	-15.429	-15.087	-0.001	-0.057	-0.283	0.000
289	A	288	HIS	0	0.032	-0.020	1.909	-2.822	-4.085	7.824	-2.748	-3.814	0.018
290	A	289	ARG	1	0.837	0.901	1.958	-272.358	-267.241	14.093	-10.811	-8.400	0.153
291	A	290	ALA	0	0.039	0.018	4.797	0.907	0.996	-0.001	-0.017	-0.071	0.000
293	A	292	HIS	0	-0.036	-0.033	4.255	8.785	9.353	0.016	-0.147	-0.437	0.000
323	A	322	HIS	1	0.811	0.919	1.983	-240.090	-232.595	8.404	-8.339	-7.560	0.117
324	A	323	THR	0	0.020	0.004	4.494	-3.519	-3.321	-0.001	-0.041	-0.156	0.000
325	A	324	GLY	0	0.033	0.028	3.346	-10.857	-9.198	0.106	-0.888	-0.878	0.007
326	A	325	THR	0	-0.027	-0.023	4.250	-25.303	-25.071	0.003	-0.057	-0.179	0.001
331	A	330	LYS	1	0.721	0.850	1.810	-267.986	-269.278	13.189	-6.617	-5.280	0.086
332	A	331	MET	0	-0.032	-0.003	2.598	-15.369	-12.519	0.407	-1.173	-2.084	0.009
369	A	368	ILE	0	-0.015	-0.005	4.770	20.972	21.219	-0.001	-0.006	-0.240	0.000
370	A	369	SER	0	0.044	-0.011	2.173	-23.260	-17.356	4.406	-4.682	-5.628	0.024
371	A	370	GLY	0	0.046	0.028	2.430	4.408	8.341	3.298	-3.607	-3.623	0.015
372	A	371	GLY	0	0.000	0.014	2.127	-43.017	-42.811	4.864	-1.208	-3.863	0.049
373	A	372	MET	0	-0.034	-0.008	3.557	-35.367	-34.646	0.060	-0.200	-0.581	0.007
374	A	373	ASN	0	0.029	-0.012	5.223	3.292	3.416	-0.001	-0.003	-0.119	0.000
393	A	392	THR	0	-0.052	-0.013	4.585	-13.360	-13.201	-0.001	-0.015	-0.143	0.000
394	A	393	ALA	0	0.013	-0.007	2.917	13.704	15.981	0.286	-1.268	-1.295	0.012
395	A	394	GLY	0	0.012	0.016	2.045	-47.424	-44.975	7.247	-5.544	-4.153	0.076
396	A	395	GLY	0	0.029	-0.005	1.789	-52.088	-57.337	11.553	-2.690	-3.614	0.063
397	A	396	GLY	0	-0.041	-0.018	3.851	-29.660	-28.939	0.016	-0.393	-0.344	0.003
512	B	54	THR	0	-0.022	-0.018	2.272	-10.195	-7.506	5.012	-4.236	-3.465	0.046
513	B	55	ASN	0	0.008	-0.003	4.107	-2.580	-1.970	0.006	-0.173	-0.443	0.000
570	B	112	ASN	0	0.091	0.012	1.932	-14.751	-13.584	8.507	-4.701	-4.973	-0.048
571	B	113	ASN	0	0.038	0.018	5.311	3.761	3.853	-0.001	-0.003	-0.088	0.000
1	A	1	MET	0	-0.018	-0.010	41.185	-0.080	-0.080	0.000	0.000	0.000	0.000
2	A	2	ASP	-1	-0.829	-0.907	40.934	28.922	28.922	0.000	0.000	0.000	0.000
3	A	3	GLN	0	0.017	0.002	37.992	0.031	0.031	0.000	0.000	0.000	0.000
4	A	4	SER	0	-0.019	-0.034	39.319	0.122	0.122	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.011	0.002	40.344	0.387	0.387	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.758	0.888	39.941	-29.408	-29.408	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.014	-0.016	35.828	-0.210	-0.210	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.017	0.013	36.041	1.132	1.132	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.008	-0.009	37.400	-0.979	-0.979	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.026	0.007	36.094	0.442	0.442	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.031	-0.001	38.458	0.085	0.085	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.036	0.001	37.094	-0.366	-0.366	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.976	0.987	37.007	-27.742	-27.742	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.789	-0.903	29.736	38.840	38.840	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.000	-0.011	33.481	0.269	0.269	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.904	-0.964	35.089	28.776	28.776	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.004	0.006	33.406	-0.243	-0.243	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.026	0.000	30.164	0.365	0.365	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.051	-0.023	32.690	0.073	0.073	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.006	-0.004	35.802	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.016	-0.006	33.028	-0.371	-0.371	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.874	0.932	32.773	-31.502	-31.502	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.056	0.019	31.369	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.007	0.010	24.855	0.579	0.579	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.042	0.000	26.341	-1.018	-1.018	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.026	-0.004	23.551	2.082	2.082	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.048	0.033	22.860	-1.847	-1.847	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.020	-0.043	21.958	2.348	2.348	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.011	0.013	21.416	-1.467	-1.467	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.061	-0.039	23.065	1.175	1.175	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.950	0.980	25.876	-39.476	-39.476	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.058	0.020	28.137	0.648	0.648	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.838	0.939	29.087	-38.399	-38.399	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.024	-0.020	32.165	-0.836	-0.836	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.002	0.000	35.380	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.015	0.008	34.978	-0.400	-0.400	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.006	0.008	37.408	-0.661	-0.661	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.061	0.021	36.820	1.124	1.124	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.056	0.044	29.446	0.331	0.331	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.047	0.017	33.958	0.757	0.757	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.012	0.001	36.148	0.522	0.522	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.012	-0.030	31.536	0.147	0.147	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.012	0.002	31.538	0.776	0.776	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.015	-0.009	32.495	0.515	0.515	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.808	0.889	34.286	-33.277	-33.277	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.023	0.003	24.767	0.269	0.269	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.040	0.032	30.240	0.828	0.828	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.018	0.010	31.715	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.814	-0.922	30.710	33.969	33.969	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.052	-0.039	27.619	1.441	1.441	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.037	-0.026	29.182	0.182	0.182	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.010	-0.025	31.969	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.048	-0.021	34.986	-0.920	-0.920	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.023	-0.027	35.172	0.886	0.886	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.034	-0.022	36.675	-0.414	-0.414	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.004	-0.010	38.235	-0.534	-0.534	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.922	-0.956	41.551	25.427	25.427	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.013	-0.010	41.804	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.005	-0.004	44.784	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.044	-0.041	43.367	-0.360	-0.360	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.035	-0.006	42.471	0.443	0.443	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.805	-0.854	44.320	25.944	25.944	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.895	-0.975	44.619	24.945	24.945	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.101	-0.046	40.406	0.235	0.235	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.001	-0.062	39.398	0.663	0.663	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.960	0.985	39.604	-25.477	-25.477	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.045	0.006	40.028	0.419	0.419	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.046	-0.032	36.173	0.500	0.500	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.724	-0.822	35.357	30.796	30.796	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.035	-0.016	31.317	0.153	0.153	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.045	-0.019	33.348	-0.652	-0.652	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.016	0.006	32.122	1.130	1.130	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.016	-0.020	29.467	-0.703	-0.703	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.843	-0.927	31.131	36.281	36.281	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.032	-0.018	31.314	1.007	1.007	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.852	-0.934	30.206	35.085	35.085	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.931	-0.971	30.501	33.350	33.350	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.032	-0.008	31.342	0.600	0.600	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.045	-0.023	27.299	1.248	1.248	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.030	-0.011	25.945	1.793	1.793	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.015	0.017	25.402	1.335	1.335	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.004	0.008	26.708	-2.165	-2.165	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.812	0.902	26.733	-37.417	-37.417	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.007	-0.008	27.943	-1.524	-1.524	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.001	-0.001	28.492	1.271	1.271	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.012	-0.025	26.101	-1.319	-1.319	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.036	0.028	30.508	0.707	0.707	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.016	-0.005	29.473	0.474	0.474	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.948	-0.985	31.315	32.724	32.724	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.039	-0.014	30.681	-0.233	-0.233	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.047	-0.012	25.658	0.480	0.480	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.739	-0.891	27.790	36.401	36.401	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.850	0.926	28.038	-35.100	-35.100	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.036	-0.014	26.463	-0.467	-0.467	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.053	-0.044	30.250	-1.002	-1.002	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.077	-0.029	29.103	-0.917	-0.917	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.777	-0.896	28.974	39.007	39.007	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.012	0.000	32.102	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.827	0.922	26.834	-38.111	-38.111	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.000	0.000	24.964	-0.746	-0.746	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.035	0.014	22.946	1.288	1.288	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.012	-0.009	17.179	-0.866	-0.866	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.012	0.000	20.388	0.060	0.060	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.021	0.031	21.251	-0.993	-0.993	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.044	0.004	18.560	-0.977	-0.977	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.008	0.011	16.656	-0.242	-0.242	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.011	0.002	20.768	0.378	0.378	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.030	-0.002	23.760	-1.187	-1.187	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.052	-0.035	21.974	0.124	0.124	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.054	-0.014	18.482	0.628	0.628	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.114	0.052	20.886	1.766	1.766	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.077	-0.008	23.485	1.516	1.516	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.017	0.000	24.061	1.011	1.011	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.003	-0.013	20.363	1.841	1.841	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.029	-0.021	23.759	1.163	1.163	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.017	0.011	26.450	-0.850	-0.850	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.044	0.025	29.306	0.678	0.678	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.854	-0.911	31.795	34.624	34.624	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.002	-0.005	26.814	-0.188	-0.188	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.963	-0.971	26.245	41.242	41.242	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.016	-0.030	22.305	1.529	1.529	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.031	0.012	22.739	-1.475	-1.475	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.847	0.961	13.399	-68.718	-68.718	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.022	-0.016	18.450	-1.143	-1.143	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.016	-0.037	17.295	3.918	3.918	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.755	-0.888	17.874	55.530	55.530	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.006	-0.007	16.811	-1.723	-1.723	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.014	0.025	21.741	1.167	1.167	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.025	0.008	22.430	-0.831	-0.831	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.040	0.034	25.224	0.119	0.119	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.101	0.034	28.091	0.478	0.478	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.097	-0.049	29.436	0.374	0.374	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.035	0.011	24.547	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.035	0.004	23.088	0.761	0.761	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.940	0.971	25.288	-34.675	-34.675	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.092	-0.040	27.286	-0.777	-0.777	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.010	0.004	21.256	0.159	0.159	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.831	-0.904	21.189	47.322	47.322	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.016	0.022	19.951	-1.113	-1.113	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.004	0.002	17.085	-0.704	-0.704	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.035	-0.026	19.248	-2.006	-2.006	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.019	0.011	18.500	-1.760	-1.760	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.006	0.024	17.330	2.952	2.952	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.080	0.034	14.467	-0.592	-0.592	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.922	0.969	17.316	-49.965	-49.965	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.823	-0.924	20.589	50.786	50.786	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.037	0.020	15.065	-0.799	-0.799	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.038	-0.019	18.048	-1.721	-1.721	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.864	0.927	21.433	-48.619	-48.619	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.011	0.013	20.656	-1.652	-1.652	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.043	-0.025	17.351	-0.674	-0.674	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.026	0.034	21.801	-0.956	-0.956	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.783	0.906	17.776	-62.416	-62.416	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.036	0.011	24.584	-0.944	-0.944	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.013	-0.003	23.956	1.844	1.844	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.031	-0.029	23.805	0.949	0.949	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.001	-0.002	21.620	0.222	0.222	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.056	0.036	21.666	-0.899	-0.899	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.011	0.002	19.475	-0.161	-0.161	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.055	0.013	10.966	1.557	1.557	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.040	-0.009	13.164	-2.762	-2.762	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.010	0.003	11.496	6.416	6.416	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.033	-0.001	9.665	-5.305	-5.305	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.027	-0.015	6.235	9.093	9.093	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.036	0.023	6.994	-6.820	-6.820	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.029	-0.013	7.536	-4.687	-4.687	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.039	0.010	11.058	0.370	0.370	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.012	0.011	11.833	-4.517	-4.517	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.951	0.983	14.901	-54.622	-54.622	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.047	0.013	17.362	1.603	1.603	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.037	0.026	18.114	1.039	1.039	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.008	-0.015	16.636	0.625	0.625	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.036	0.030	10.659	2.381	2.381	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.035	0.008	14.669	2.624	2.624	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.049	-0.039	16.983	-1.254	-1.254	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.028	0.025	11.851	-0.361	-0.361	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.049	-0.018	13.099	4.358	4.358	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.046	-0.020	14.283	-0.818	-0.818	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.882	-0.946	14.908	61.289	61.289	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.034	0.003	9.996	-0.256	-0.256	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.045	0.011	13.527	-2.354	-2.354	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.048	-0.018	16.269	-3.469	-3.469	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.090	-0.044	16.203	-2.706	-2.706	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.028	-0.015	13.460	0.446	0.446	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.793	-0.897	13.870	65.565	65.565	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.028	-0.018	8.076	-3.012	-3.012	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.028	0.027	8.938	6.552	6.552	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.054	0.023	6.760	-0.701	-0.701	0.000	0.000	0.000	0.000
197	A	196	PRO	0	-0.014	0.023	5.934	-8.769	-8.769	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.086	-0.033	7.727	-10.124	-10.124	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.038	0.018	10.585	1.045	1.045	0.000	0.000	0.000	0.000
200	A	199	ASN	0	-0.090	-0.054	14.033	-1.846	-1.846	0.000	0.000	0.000	0.000
201	A	200	GLN	0	0.027	0.018	12.904	-3.062	-3.062	0.000	0.000	0.000	0.000
202	A	201	VAL	0	-0.013	-0.016	17.355	-1.437	-1.437	0.000	0.000	0.000	0.000
203	A	202	PHE	0	-0.031	-0.009	14.594	-2.348	-2.348	0.000	0.000	0.000	0.000
204	A	203	ALA	0	-0.032	-0.034	16.041	-0.486	-0.486	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.039	0.043	17.503	1.639	1.639	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.090	0.027	16.396	-0.299	-0.299	0.000	0.000	0.000	0.000
207	A	206	LYS	1	0.910	0.957	18.772	-43.766	-43.766	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.893	-0.956	21.397	46.018	46.018	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.029	-0.010	14.761	0.366	0.366	0.000	0.000	0.000	0.000
210	A	209	VAL	0	0.013	0.011	17.152	0.646	0.646	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.926	0.962	18.464	-44.691	-44.691	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.016	0.022	19.187	-1.134	-1.134	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.015	-0.006	14.825	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.034	0.009	17.714	-0.209	-0.209	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.886	-0.925	20.509	45.264	45.264	0.000	0.000	0.000	0.000
216	A	215	ALA	0	-0.002	-0.017	18.349	-1.042	-1.042	0.000	0.000	0.000	0.000
217	A	216	MET	0	-0.031	0.007	16.923	0.145	0.145	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.968	0.980	19.836	-45.238	-45.238	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.876	0.927	21.446	-50.362	-50.362	0.000	0.000	0.000	0.000
220	A	219	ALA	0	-0.007	0.003	19.792	-0.780	-0.780	0.000	0.000	0.000	0.000
221	A	220	GLN	0	-0.002	-0.010	21.159	1.504	1.504	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.906	-0.934	23.489	41.291	41.291	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.870	0.930	23.590	-47.952	-47.952	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.098	-0.059	21.117	-0.331	-0.331	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.026	0.028	24.468	-0.521	-0.521	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.959	-0.966	21.803	48.726	48.726	0.000	0.000	0.000	0.000
227	A	226	ALA	0	-0.014	-0.007	21.447	0.702	0.702	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.836	0.927	16.962	-58.419	-58.419	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.022	0.000	14.326	-1.605	-1.605	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.005	-0.015	10.939	3.581	3.581	0.000	0.000	0.000	0.000
231	A	230	SER	0	0.002	0.011	9.293	-2.976	-2.976	0.000	0.000	0.000	0.000
232	A	231	PHE	0	0.006	-0.005	10.125	4.691	4.691	0.000	0.000	0.000	0.000
233	A	232	ASN	0	0.041	0.037	9.600	-2.117	-2.117	0.000	0.000	0.000	0.000
234	A	233	ILE	0	-0.059	-0.027	11.595	-4.252	-4.252	0.000	0.000	0.000	0.000
235	A	234	THR	0	0.013	-0.016	11.289	-3.254	-3.254	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.008	-0.015	14.071	-1.042	-1.042	0.000	0.000	0.000	0.000
237	A	236	ASP	-1	-0.804	-0.899	16.945	57.868	57.868	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.812	-0.918	19.363	43.642	43.642	0.000	0.000	0.000	0.000
239	A	238	HIS	1	0.937	0.951	21.401	-45.387	-45.387	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.019	-0.005	22.725	0.553	0.553	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.723	-0.849	19.682	51.030	51.030	0.000	0.000	0.000	0.000
242	A	241	MET	0	-0.078	-0.023	16.392	1.091	1.091	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.022	-0.011	19.797	0.774	0.774	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.036	0.026	22.857	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.793	0.901	15.227	-61.900	-61.900	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.035	0.012	19.512	0.943	0.943	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.912	-0.977	20.411	43.284	43.284	0.000	0.000	0.000	0.000
248	A	247	PHE	0	0.007	0.006	21.230	-1.165	-1.165	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.009	0.007	16.659	-0.431	-0.431	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.018	-0.009	20.560	-0.461	-0.461	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.945	-0.962	22.808	39.228	39.228	0.000	0.000	0.000	0.000
252	A	251	THR	0	-0.087	-0.053	22.295	-1.215	-1.215	0.000	0.000	0.000	0.000
253	A	252	PHE	0	-0.047	-0.049	17.634	-0.028	-0.028	0.000	0.000	0.000	0.000
254	A	253	ALA	0	-0.001	0.023	22.934	-0.582	-0.582	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.930	-0.964	26.017	42.620	42.620	0.000	0.000	0.000	0.000
256	A	255	ASN	0	-0.007	-0.014	21.478	0.688	0.688	0.000	0.000	0.000	0.000
257	A	256	ALA	0	-0.010	-0.011	21.157	2.798	2.798	0.000	0.000	0.000	0.000
258	A	257	ASP	-1	-0.849	-0.922	21.457	49.855	49.855	0.000	0.000	0.000	0.000
259	A	258	HIS	1	0.812	0.910	18.571	-51.084	-51.084	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.012	0.002	16.085	3.755	3.755	0.000	0.000	0.000	0.000
261	A	260	ALA	0	-0.038	-0.005	13.054	-1.616	-1.616	0.000	0.000	0.000	0.000
262	A	261	PHE	0	-0.005	-0.016	14.229	0.061	0.061	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.041	-0.022	6.460	1.086	1.086	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.012	-0.003	10.814	-4.428	-4.428	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.802	-0.915	7.548	112.874	112.874	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.024	-0.029	9.459	-6.123	-6.123	0.000	0.000	0.000	0.000
267	A	266	TYR	0	-0.070	-0.013	8.281	-4.411	-4.411	0.000	0.000	0.000	0.000
268	A	267	VAL	0	0.000	0.002	9.941	-5.131	-5.131	0.000	0.000	0.000	0.000
269	A	268	ALA	0	0.004	0.004	12.133	-5.394	-5.394	0.000	0.000	0.000	0.000
270	A	269	GLY	0	0.029	0.015	13.300	-4.787	-4.787	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.007	-0.020	14.970	1.282	1.282	0.000	0.000	0.000	0.000
272	A	271	ALA	0	0.046	0.044	16.389	-0.327	-0.327	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.017	0.016	15.318	-1.679	-1.679	0.000	0.000	0.000	0.000
274	A	273	VAL	0	-0.017	-0.006	12.857	0.650	0.650	0.000	0.000	0.000	0.000
275	A	274	THR	0	0.041	-0.011	15.620	-0.056	-0.056	0.000	0.000	0.000	0.000
276	A	275	THR	0	-0.020	0.003	19.250	-3.113	-3.113	0.000	0.000	0.000	0.000
277	A	276	ALA	0	0.010	0.008	16.828	-1.746	-1.746	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.808	0.918	18.129	-53.128	-53.128	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.751	0.854	19.576	-46.263	-46.263	0.000	0.000	0.000	0.000
280	A	279	ALA	0	-0.033	-0.004	22.600	-1.695	-1.695	0.000	0.000	0.000	0.000
281	A	280	PHE	0	0.021	0.014	20.307	-1.122	-1.122	0.000	0.000	0.000	0.000
282	A	281	PRO	0	0.036	0.035	21.165	2.016	2.016	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.942	0.959	22.311	-45.439	-45.439	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.032	-0.004	18.799	-2.616	-2.616	0.000	0.000	0.000	0.000
285	A	284	TYR	0	-0.006	-0.006	12.234	2.558	2.558	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.049	0.032	13.429	3.050	3.050	0.000	0.000	0.000	0.000
287	A	286	HIS	0	0.016	-0.014	7.231	11.839	11.839	0.000	0.000	0.000	0.000
288	A	287	TYR	0	0.043	0.022	7.244	2.061	2.061	0.000	0.000	0.000	0.000
292	A	291	GLY	0	0.045	0.024	5.521	-11.680	-11.680	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.003	0.007	7.090	-8.062	-8.062	0.000	0.000	0.000	0.000
295	A	294	ALA	0	0.016	0.008	8.349	-7.187	-7.187	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.006	-0.006	11.307	-5.707	-5.707	0.000	0.000	0.000	0.000
297	A	296	THR	0	0.005	0.001	8.146	0.359	0.359	0.000	0.000	0.000	0.000
298	A	297	SER	0	-0.056	-0.025	9.945	-4.393	-4.393	0.000	0.000	0.000	0.000
299	A	298	PRO	0	0.048	0.010	10.522	-5.377	-5.377	0.000	0.000	0.000	0.000
300	A	299	GLN	0	0.034	0.040	13.339	-2.649	-2.649	0.000	0.000	0.000	0.000
301	A	300	SER	0	-0.046	-0.005	14.160	-5.466	-5.466	0.000	0.000	0.000	0.000
302	A	301	LYS	1	0.940	0.964	15.856	-52.674	-52.674	0.000	0.000	0.000	0.000
303	A	302	ARG	1	0.850	0.938	17.650	-52.019	-52.019	0.000	0.000	0.000	0.000
304	A	303	GLY	0	0.044	0.023	16.408	3.786	3.786	0.000	0.000	0.000	0.000
305	A	304	TYR	0	0.011	0.008	11.641	-1.563	-1.563	0.000	0.000	0.000	0.000
306	A	305	THR	0	0.059	0.030	12.579	5.093	5.093	0.000	0.000	0.000	0.000
307	A	306	ALA	0	0.053	0.009	8.002	-0.090	-0.090	0.000	0.000	0.000	0.000
308	A	307	PHE	0	0.019	0.016	9.859	2.629	2.629	0.000	0.000	0.000	0.000
309	A	308	VAL	0	0.038	0.022	12.645	-1.174	-1.174	0.000	0.000	0.000	0.000
310	A	309	LEU	0	-0.016	-0.009	7.580	-1.498	-1.498	0.000	0.000	0.000	0.000
311	A	310	SER	0	0.001	-0.016	9.598	2.509	2.509	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.829	0.920	11.183	-56.349	-56.349	0.000	0.000	0.000	0.000
313	A	312	MET	0	-0.038	-0.018	13.862	-4.342	-4.342	0.000	0.000	0.000	0.000
314	A	313	ALA	0	0.033	0.021	11.076	-2.358	-2.358	0.000	0.000	0.000	0.000
315	A	314	ARG	1	0.819	0.933	13.139	-59.957	-59.957	0.000	0.000	0.000	0.000
316	A	315	LEU	0	-0.005	-0.016	15.601	-2.779	-2.779	0.000	0.000	0.000	0.000
317	A	316	GLN	0	-0.008	-0.009	14.077	0.700	0.700	0.000	0.000	0.000	0.000
318	A	317	GLY	0	0.007	0.009	16.573	-2.196	-2.196	0.000	0.000	0.000	0.000
319	A	318	ALA	0	-0.027	-0.008	11.904	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.022	-0.044	14.008	-2.352	-2.352	0.000	0.000	0.000	0.000
321	A	320	GLY	0	-0.010	-0.010	10.989	-2.004	-2.004	0.000	0.000	0.000	0.000
322	A	321	ILE	0	-0.007	-0.003	6.898	-0.884	-0.884	0.000	0.000	0.000	0.000
327	A	326	MET	0	-0.025	-0.002	6.902	-14.873	-14.873	0.000	0.000	0.000	0.000
328	A	327	GLY	0	0.042	0.031	8.454	-8.671	-8.671	0.000	0.000	0.000	0.000
329	A	328	PHE	0	-0.037	-0.017	9.952	-4.514	-4.514	0.000	0.000	0.000	0.000
330	A	329	GLY	0	0.008	0.008	7.229	-0.605	-0.605	0.000	0.000	0.000	0.000
333	A	332	GLU	-1	-0.869	-0.930	5.874	83.566	83.566	0.000	0.000	0.000	0.000
334	A	333	GLY	0	-0.039	-0.021	5.963	14.351	14.351	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.950	-0.971	8.114	65.639	65.639	0.000	0.000	0.000	0.000
336	A	335	ALA	0	0.042	0.019	11.226	2.996	2.996	0.000	0.000	0.000	0.000
337	A	336	ALA	0	0.028	0.001	13.726	-0.968	-0.968	0.000	0.000	0.000	0.000
338	A	337	ASP	-1	-0.826	-0.917	9.012	95.064	95.064	0.000	0.000	0.000	0.000
339	A	338	ARG	1	0.895	0.934	11.585	-59.881	-59.881	0.000	0.000	0.000	0.000
340	A	339	ALA	0	-0.011	-0.009	13.539	-1.485	-1.485	0.000	0.000	0.000	0.000
341	A	340	ILE	0	-0.015	-0.006	9.555	-2.901	-2.901	0.000	0.000	0.000	0.000
342	A	341	ALA	0	-0.014	-0.013	11.337	-0.772	-0.772	0.000	0.000	0.000	0.000
343	A	342	TYR	0	-0.016	-0.016	12.553	-2.771	-2.771	0.000	0.000	0.000	0.000
344	A	343	MET	0	-0.009	0.021	15.335	-4.101	-4.101	0.000	0.000	0.000	0.000
345	A	344	ILE	0	-0.048	-0.025	10.629	-1.997	-1.997	0.000	0.000	0.000	0.000
346	A	345	THR	0	-0.030	-0.017	14.241	0.195	0.195	0.000	0.000	0.000	0.000
347	A	346	GLU	-1	-0.889	-0.933	16.791	52.856	52.856	0.000	0.000	0.000	0.000
348	A	347	ASP	-1	-0.879	-0.942	20.250	45.439	45.439	0.000	0.000	0.000	0.000
349	A	348	ALA	0	-0.015	-0.006	23.084	-1.369	-1.369	0.000	0.000	0.000	0.000
350	A	349	ALA	0	0.006	0.013	19.708	0.737	0.737	0.000	0.000	0.000	0.000
351	A	350	ASP	-1	-0.890	-0.949	21.387	43.988	43.988	0.000	0.000	0.000	0.000
352	A	351	GLY	0	-0.018	-0.011	19.214	3.075	3.075	0.000	0.000	0.000	0.000
353	A	352	PRO	0	-0.070	-0.040	17.798	-1.643	-1.643	0.000	0.000	0.000	0.000
354	A	353	TYR	0	-0.035	-0.025	20.760	-2.229	-2.229	0.000	0.000	0.000	0.000
355	A	354	PHE	0	-0.012	0.001	22.850	-2.069	-2.069	0.000	0.000	0.000	0.000
356	A	355	HIS	1	0.854	0.917	23.168	-41.624	-41.624	0.000	0.000	0.000	0.000
357	A	356	GLN	0	-0.028	-0.027	21.518	-0.233	-0.233	0.000	0.000	0.000	0.000
358	A	357	GLU	-1	-0.814	-0.879	23.837	42.186	42.186	0.000	0.000	0.000	0.000
359	A	358	TRP	0	-0.002	-0.027	18.167	0.242	0.242	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.056	-0.031	24.048	-0.406	-0.406	0.000	0.000	0.000	0.000
361	A	360	GLY	0	0.020	0.010	25.883	-1.075	-1.075	0.000	0.000	0.000	0.000
362	A	361	MET	0	-0.065	-0.007	20.952	1.362	1.362	0.000	0.000	0.000	0.000
363	A	362	ASN	0	-0.035	-0.036	20.096	0.018	0.018	0.000	0.000	0.000	0.000
364	A	363	PRO	0	-0.007	0.008	17.214	1.191	1.191	0.000	0.000	0.000	0.000
365	A	364	THR	0	-0.016	-0.009	11.667	-0.776	-0.776	0.000	0.000	0.000	0.000
366	A	365	THR	0	-0.037	-0.031	11.295	-1.215	-1.215	0.000	0.000	0.000	0.000
367	A	366	PRO	0	0.029	0.011	8.856	5.474	5.474	0.000	0.000	0.000	0.000
368	A	367	ILE	0	-0.045	-0.004	6.100	-4.593	-4.593	0.000	0.000	0.000	0.000
375	A	374	ALA	0	0.033	0.007	8.018	-3.810	-3.810	0.000	0.000	0.000	0.000
376	A	375	LEU	0	0.000	0.000	11.548	-4.194	-4.194	0.000	0.000	0.000	0.000
377	A	376	ARG	1	0.845	0.922	8.708	-113.793	-113.793	0.000	0.000	0.000	0.000
378	A	377	MET	0	-0.052	-0.007	10.001	1.443	1.443	0.000	0.000	0.000	0.000
379	A	378	PRO	0	0.028	0.022	12.398	-1.123	-1.123	0.000	0.000	0.000	0.000
380	A	379	GLY	0	0.045	0.026	15.791	-1.817	-1.817	0.000	0.000	0.000	0.000
381	A	380	PHE	0	0.004	0.006	9.141	-0.350	-0.350	0.000	0.000	0.000	0.000
382	A	381	PHE	0	0.009	-0.014	13.054	0.290	0.290	0.000	0.000	0.000	0.000
383	A	382	ASP	-1	-0.916	-0.945	15.658	57.033	57.033	0.000	0.000	0.000	0.000
384	A	383	ASN	0	-0.066	-0.015	13.615	-5.912	-5.912	0.000	0.000	0.000	0.000
385	A	384	LEU	0	-0.023	-0.003	11.711	-1.685	-1.685	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.041	0.004	15.183	-3.190	-3.190	0.000	0.000	0.000	0.000
387	A	386	HIS	0	-0.044	-0.025	14.383	-3.342	-3.342	0.000	0.000	0.000	0.000
388	A	387	SER	0	0.063	-0.003	15.243	2.663	2.663	0.000	0.000	0.000	0.000
389	A	388	ASN	0	-0.071	-0.030	16.076	0.299	0.299	0.000	0.000	0.000	0.000
390	A	389	LEU	0	0.003	-0.005	10.561	0.142	0.142	0.000	0.000	0.000	0.000
391	A	390	ILE	0	0.020	0.029	9.477	-3.258	-3.258	0.000	0.000	0.000	0.000
392	A	391	MET	0	-0.007	-0.006	7.265	5.368	5.368	0.000	0.000	0.000	0.000
398	A	397	ALA	0	-0.036	-0.003	5.801	-18.147	-18.147	0.000	0.000	0.000	0.000
399	A	398	PHE	0	0.021	-0.018	6.384	-15.310	-15.310	0.000	0.000	0.000	0.000
400	A	399	GLY	0	0.027	0.012	7.227	-8.335	-8.335	0.000	0.000	0.000	0.000
401	A	400	HIS	0	-0.069	-0.011	8.760	-5.139	-5.139	0.000	0.000	0.000	0.000
402	A	401	VAL	0	-0.019	-0.018	11.409	-2.080	-2.080	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.870	-0.934	14.687	54.127	54.127	0.000	0.000	0.000	0.000
404	A	403	GLY	0	0.008	0.011	13.548	-2.730	-2.730	0.000	0.000	0.000	0.000
405	A	404	GLY	0	0.064	0.024	11.143	3.071	3.071	0.000	0.000	0.000	0.000
406	A	405	ALA	0	0.027	0.019	12.168	2.396	2.396	0.000	0.000	0.000	0.000
407	A	406	ALA	0	-0.017	-0.020	15.166	-0.255	-0.255	0.000	0.000	0.000	0.000
408	A	407	GLY	0	0.092	0.039	11.009	-0.021	-0.021	0.000	0.000	0.000	0.000
409	A	408	ALA	0	0.009	0.019	11.330	3.830	3.830	0.000	0.000	0.000	0.000
410	A	409	LYS	1	0.918	0.958	12.380	-57.257	-57.257	0.000	0.000	0.000	0.000
411	A	410	SER	0	-0.058	-0.033	12.297	-0.658	-0.658	0.000	0.000	0.000	0.000
412	A	411	LEU	0	0.040	-0.001	8.107	-0.851	-0.851	0.000	0.000	0.000	0.000
413	A	412	ARG	1	0.835	0.918	12.008	-67.924	-67.924	0.000	0.000	0.000	0.000
414	A	413	GLN	0	-0.020	-0.029	15.260	-1.183	-1.183	0.000	0.000	0.000	0.000
415	A	414	ALA	0	0.037	0.024	13.548	-2.737	-2.737	0.000	0.000	0.000	0.000
416	A	415	GLU	-1	-0.857	-0.908	14.790	63.769	63.769	0.000	0.000	0.000	0.000
417	A	416	GLN	0	-0.010	-0.010	16.485	-3.279	-3.279	0.000	0.000	0.000	0.000
418	A	417	CYS	0	0.018	0.016	18.737	-2.679	-2.679	0.000	0.000	0.000	0.000
419	A	418	TRP	0	-0.032	-0.006	17.952	-1.376	-1.376	0.000	0.000	0.000	0.000
420	A	419	LYS	1	0.875	0.952	19.882	-60.648	-60.648	0.000	0.000	0.000	0.000
421	A	420	GLN	0	-0.076	-0.047	21.906	-0.643	-0.643	0.000	0.000	0.000	0.000
422	A	421	GLY	0	0.021	0.028	23.275	-1.958	-1.958	0.000	0.000	0.000	0.000
423	A	422	ALA	0	-0.063	-0.025	23.511	-1.672	-1.672	0.000	0.000	0.000	0.000
424	A	423	ASP	-1	-0.805	-0.918	23.264	50.427	50.427	0.000	0.000	0.000	0.000
425	A	424	PRO	0	0.013	-0.004	19.033	-0.275	-0.275	0.000	0.000	0.000	0.000
426	A	425	VAL	0	0.000	-0.018	21.046	0.070	0.070	0.000	0.000	0.000	0.000
427	A	426	GLU	-1	-0.971	-0.987	22.714	40.514	40.514	0.000	0.000	0.000	0.000
428	A	427	PHE	0	0.050	0.030	19.436	-0.960	-0.960	0.000	0.000	0.000	0.000
429	A	428	ALA	0	-0.036	-0.008	20.620	-0.265	-0.265	0.000	0.000	0.000	0.000
430	A	429	LYS	1	0.883	0.954	22.093	-41.274	-41.274	0.000	0.000	0.000	0.000
431	A	430	ASP	-1	-0.910	-0.943	25.374	41.559	41.559	0.000	0.000	0.000	0.000
432	A	431	HIS	1	0.798	0.887	20.728	-49.819	-49.819	0.000	0.000	0.000	0.000
433	A	432	ARG	1	0.993	0.996	20.860	-48.312	-48.312	0.000	0.000	0.000	0.000
434	A	433	GLU	-1	-0.842	-0.918	16.448	55.633	55.633	0.000	0.000	0.000	0.000
435	A	434	PHE	0	0.012	0.005	14.855	3.305	3.305	0.000	0.000	0.000	0.000
436	A	435	ALA	0	0.015	0.008	16.952	1.900	1.900	0.000	0.000	0.000	0.000
437	A	436	ARG	1	0.757	0.870	17.479	-55.312	-55.312	0.000	0.000	0.000	0.000
438	A	437	ALA	0	0.040	0.030	13.009	2.139	2.139	0.000	0.000	0.000	0.000
439	A	438	PHE	0	-0.017	-0.016	14.156	3.110	3.110	0.000	0.000	0.000	0.000
440	A	439	GLU	-1	-0.930	-0.982	16.836	53.058	53.058	0.000	0.000	0.000	0.000
441	A	440	SER	0	-0.020	0.012	11.962	-0.363	-0.363	0.000	0.000	0.000	0.000
442	A	441	PHE	0	-0.021	-0.008	8.472	2.996	2.996	0.000	0.000	0.000	0.000
443	A	442	PRO	0	0.027	0.005	13.164	-0.742	-0.742	0.000	0.000	0.000	0.000
444	A	443	GLN	0	0.018	0.015	13.759	-0.939	-0.939	0.000	0.000	0.000	0.000
445	A	444	ASP	-1	-0.801	-0.902	10.540	95.151	95.151	0.000	0.000	0.000	0.000
446	A	445	ALA	0	-0.016	-0.004	14.068	-2.039	-2.039	0.000	0.000	0.000	0.000
447	A	446	ASP	-1	-0.848	-0.919	16.949	53.547	53.547	0.000	0.000	0.000	0.000
448	A	447	LYS	1	0.924	0.963	13.633	-79.356	-79.356	0.000	0.000	0.000	0.000
449	A	448	LEU	0	-0.035	-0.005	13.729	-1.505	-1.505	0.000	0.000	0.000	0.000
450	A	449	TYR	0	-0.045	-0.043	15.735	-3.648	-3.648	0.000	0.000	0.000	0.000
451	A	450	PRO	0	0.040	0.020	20.960	-1.208	-1.208	0.000	0.000	0.000	0.000
452	A	451	ASN	0	-0.020	-0.017	23.146	-0.715	-0.715	0.000	0.000	0.000	0.000
453	A	452	TRP	0	-0.012	-0.019	20.026	-2.558	-2.558	0.000	0.000	0.000	0.000
454	A	453	ARG	1	0.895	0.942	20.772	-52.852	-52.852	0.000	0.000	0.000	0.000
455	A	454	ALA	0	-0.024	0.004	25.197	-1.000	-1.000	0.000	0.000	0.000	0.000
456	A	455	LYS	1	0.962	0.964	25.453	-45.826	-45.826	0.000	0.000	0.000	0.000
457	A	456	LEU	0	-0.011	0.029	21.594	-0.948	-0.948	0.000	0.000	0.000	0.000
458	A	457	LYS	1	0.921	0.968	25.661	-41.987	-41.987	0.000	0.000	0.000	0.000
459	B	1	MET	0	-0.047	-0.011	10.522	1.794	1.794	0.000	0.000	0.000	0.000
460	B	2	ASP	-1	-0.896	-0.960	12.696	71.824	71.824	0.000	0.000	0.000	0.000
461	B	3	GLN	0	0.003	0.003	9.482	-1.732	-1.732	0.000	0.000	0.000	0.000
462	B	4	SER	0	0.053	0.000	14.744	0.800	0.800	0.000	0.000	0.000	0.000
463	B	5	ASN	0	-0.024	-0.010	17.923	-3.182	-3.182	0.000	0.000	0.000	0.000
464	B	6	ARG	1	0.797	0.901	11.270	-81.196	-81.196	0.000	0.000	0.000	0.000
465	B	7	TYR	0	0.006	0.001	11.366	1.119	1.119	0.000	0.000	0.000	0.000
466	B	8	ALA	0	-0.025	-0.012	16.887	0.151	0.151	0.000	0.000	0.000	0.000
467	B	9	ASN	0	0.011	0.000	20.210	-2.114	-2.114	0.000	0.000	0.000	0.000
468	B	10	LEU	0	0.026	0.013	23.721	-0.387	-0.387	0.000	0.000	0.000	0.000
469	B	11	ASN	0	-0.048	-0.009	26.145	-2.216	-2.216	0.000	0.000	0.000	0.000
470	B	12	LEU	0	-0.040	-0.003	24.304	-1.308	-1.308	0.000	0.000	0.000	0.000
471	B	13	LYS	1	1.004	0.997	28.594	-35.400	-35.400	0.000	0.000	0.000	0.000
472	B	14	GLU	-1	-0.769	-0.883	27.697	42.426	42.426	0.000	0.000	0.000	0.000
473	B	15	SER	0	0.023	-0.006	29.077	0.152	0.152	0.000	0.000	0.000	0.000
474	B	16	GLU	-1	-0.969	-0.991	31.230	35.521	35.521	0.000	0.000	0.000	0.000
475	B	17	LEU	0	-0.014	0.000	24.734	0.146	0.146	0.000	0.000	0.000	0.000
476	B	18	ILE	0	-0.037	-0.005	27.677	0.444	0.444	0.000	0.000	0.000	0.000
477	B	19	ALA	0	-0.020	-0.017	29.329	-0.203	-0.203	0.000	0.000	0.000	0.000
478	B	20	GLY	0	-0.002	0.013	29.834	-0.661	-0.661	0.000	0.000	0.000	0.000
479	B	21	GLY	0	-0.024	-0.012	28.301	0.070	0.070	0.000	0.000	0.000	0.000
480	B	22	ARG	1	0.839	0.916	24.671	-44.368	-44.368	0.000	0.000	0.000	0.000
481	B	23	HIS	0	0.057	0.023	21.223	0.498	0.498	0.000	0.000	0.000	0.000
482	B	24	VAL	0	-0.001	0.013	18.804	-1.914	-1.914	0.000	0.000	0.000	0.000
483	B	25	LEU	0	-0.037	0.000	20.380	1.611	1.611	0.000	0.000	0.000	0.000
484	B	26	CYS	0	-0.034	-0.006	16.627	-1.074	-1.074	0.000	0.000	0.000	0.000
485	B	27	ALA	0	0.040	0.029	19.981	0.196	0.196	0.000	0.000	0.000	0.000
486	B	28	TYR	0	-0.015	-0.037	14.304	0.088	0.088	0.000	0.000	0.000	0.000
487	B	29	ILE	0	0.005	0.020	19.790	-1.420	-1.420	0.000	0.000	0.000	0.000
488	B	30	MET	0	-0.070	-0.041	16.017	2.387	2.387	0.000	0.000	0.000	0.000
489	B	31	LYS	1	0.916	0.947	18.074	-59.736	-59.736	0.000	0.000	0.000	0.000
490	B	32	PRO	0	0.037	0.009	16.990	3.383	3.383	0.000	0.000	0.000	0.000
491	B	33	LYS	1	0.874	0.956	12.227	-85.724	-85.724	0.000	0.000	0.000	0.000
492	B	34	ALA	0	-0.017	-0.015	17.156	-0.499	-0.499	0.000	0.000	0.000	0.000
493	B	35	GLY	0	-0.012	-0.013	18.649	1.387	1.387	0.000	0.000	0.000	0.000
494	B	36	PHE	0	-0.017	-0.002	12.528	2.437	2.437	0.000	0.000	0.000	0.000
495	B	37	GLY	0	0.087	0.059	16.371	-1.219	-1.219	0.000	0.000	0.000	0.000
496	B	38	ASN	0	-0.015	0.010	17.360	0.518	0.518	0.000	0.000	0.000	0.000
497	B	39	PHE	0	0.080	0.014	18.857	3.430	3.430	0.000	0.000	0.000	0.000
498	B	40	ILE	0	0.038	0.011	19.173	2.519	2.519	0.000	0.000	0.000	0.000
499	B	41	GLN	0	0.017	0.011	16.050	2.627	2.627	0.000	0.000	0.000	0.000
500	B	42	THR	0	0.011	0.015	14.472	5.223	5.223	0.000	0.000	0.000	0.000
501	B	43	ALA	0	0.006	-0.004	14.363	4.754	4.754	0.000	0.000	0.000	0.000
502	B	44	ALA	0	-0.023	-0.008	15.388	1.990	1.990	0.000	0.000	0.000	0.000
503	B	45	HIS	1	0.841	0.920	6.912	-110.390	-110.390	0.000	0.000	0.000	0.000
504	B	46	PHE	0	0.015	-0.002	10.667	7.972	7.972	0.000	0.000	0.000	0.000
505	B	47	ALA	0	0.036	0.006	11.045	3.706	3.706	0.000	0.000	0.000	0.000
506	B	48	ALA	0	-0.004	0.014	10.079	0.525	0.525	0.000	0.000	0.000	0.000
507	B	49	GLU	-1	-0.816	-0.922	5.390	172.599	172.599	0.000	0.000	0.000	0.000
508	B	50	SER	0	-0.051	-0.004	7.170	5.146	5.146	0.000	0.000	0.000	0.000
509	B	51	SER	0	-0.036	-0.033	9.732	-6.775	-6.775	0.000	0.000	0.000	0.000
510	B	52	THR	0	-0.002	-0.040	10.423	2.906	2.906	0.000	0.000	0.000	0.000
511	B	53	GLY	0	-0.031	-0.008	7.869	0.622	0.622	0.000	0.000	0.000	0.000
514	B	56	VAL	0	-0.012	-0.006	5.359	-13.824	-13.824	0.000	0.000	0.000	0.000
515	B	57	GLU	-1	-0.950	-0.980	7.238	82.783	82.783	0.000	0.000	0.000	0.000
516	B	58	VAL	0	-0.008	-0.013	5.668	4.227	4.227	0.000	0.000	0.000	0.000
517	B	59	SER	0	-0.025	-0.017	8.950	-6.182	-6.182	0.000	0.000	0.000	0.000
518	B	60	THR	0	-0.026	-0.043	9.508	-4.602	-4.602	0.000	0.000	0.000	0.000
519	B	61	THR	0	-0.025	-0.002	10.448	-1.530	-1.530	0.000	0.000	0.000	0.000
520	B	62	ASP	-1	-0.841	-0.915	12.803	60.222	60.222	0.000	0.000	0.000	0.000
521	B	63	ASP	-1	-0.895	-0.974	16.518	54.164	54.164	0.000	0.000	0.000	0.000
522	B	64	PHE	0	-0.086	-0.040	18.006	-1.988	-1.988	0.000	0.000	0.000	0.000
523	B	65	THR	0	-0.014	-0.027	12.484	1.669	1.669	0.000	0.000	0.000	0.000
524	B	66	ARG	1	0.946	0.977	15.680	-61.681	-61.681	0.000	0.000	0.000	0.000
525	B	67	GLY	0	-0.032	0.005	16.986	-0.537	-0.537	0.000	0.000	0.000	0.000
526	B	68	VAL	0	-0.039	-0.019	15.325	-1.691	-1.691	0.000	0.000	0.000	0.000
527	B	69	ASP	-1	-0.727	-0.818	14.614	75.558	75.558	0.000	0.000	0.000	0.000
528	B	70	ALA	0	-0.023	-0.013	14.798	-3.788	-3.788	0.000	0.000	0.000	0.000
529	B	71	LEU	0	-0.036	-0.014	16.650	1.446	1.446	0.000	0.000	0.000	0.000
530	B	72	VAL	0	-0.003	-0.004	17.693	-0.755	-0.755	0.000	0.000	0.000	0.000
531	B	73	TYR	0	-0.041	-0.036	20.127	-0.651	-0.651	0.000	0.000	0.000	0.000
532	B	74	GLU	-1	-0.894	-0.962	23.144	41.251	41.251	0.000	0.000	0.000	0.000
533	B	75	VAL	0	-0.048	-0.027	21.776	2.500	2.500	0.000	0.000	0.000	0.000
534	B	76	ASP	-1	-0.811	-0.898	24.492	39.889	39.889	0.000	0.000	0.000	0.000
535	B	77	GLU	-1	-0.936	-0.974	24.309	49.117	49.117	0.000	0.000	0.000	0.000
536	B	78	ALA	0	-0.061	-0.028	25.929	0.434	0.434	0.000	0.000	0.000	0.000
537	B	79	ASN	0	-0.037	-0.029	27.757	-0.951	-0.951	0.000	0.000	0.000	0.000
538	B	80	SER	0	-0.045	-0.015	22.582	1.149	1.149	0.000	0.000	0.000	0.000
539	B	81	LEU	0	-0.025	0.006	22.161	2.639	2.639	0.000	0.000	0.000	0.000
540	B	82	MET	0	0.007	0.008	15.750	0.539	0.539	0.000	0.000	0.000	0.000
541	B	83	LYS	1	0.876	0.944	20.845	-43.739	-43.739	0.000	0.000	0.000	0.000
542	B	84	ILE	0	0.000	-0.006	15.424	0.265	0.265	0.000	0.000	0.000	0.000
543	B	85	ALA	0	-0.010	-0.003	19.320	-1.523	-1.523	0.000	0.000	0.000	0.000
544	B	86	TYR	0	0.016	-0.029	13.034	3.183	3.183	0.000	0.000	0.000	0.000
545	B	87	PRO	0	0.016	0.022	17.521	-2.678	-2.678	0.000	0.000	0.000	0.000
546	B	88	ILE	0	0.007	-0.004	18.221	2.097	2.097	0.000	0.000	0.000	0.000
547	B	89	GLU	-1	-0.896	-0.968	19.237	52.562	52.562	0.000	0.000	0.000	0.000
548	B	90	LEU	0	-0.028	-0.006	13.641	1.424	1.424	0.000	0.000	0.000	0.000
549	B	91	PHE	0	-0.039	-0.012	14.294	3.353	3.353	0.000	0.000	0.000	0.000
550	B	92	ASP	-1	-0.743	-0.885	14.157	63.488	63.488	0.000	0.000	0.000	0.000
551	B	93	ARG	1	0.854	0.927	16.168	-54.736	-54.736	0.000	0.000	0.000	0.000
552	B	94	ASN	0	-0.033	-0.008	19.688	3.182	3.182	0.000	0.000	0.000	0.000
553	B	95	VAL	0	-0.038	-0.036	20.624	-1.449	-1.449	0.000	0.000	0.000	0.000
554	B	96	ILE	0	-0.084	-0.034	23.091	-1.946	-1.946	0.000	0.000	0.000	0.000
555	B	97	ASP	-1	-0.788	-0.904	25.289	42.448	42.448	0.000	0.000	0.000	0.000
556	B	98	GLY	0	-0.015	-0.002	24.347	-1.197	-1.197	0.000	0.000	0.000	0.000
557	B	99	ARG	1	0.830	0.924	24.234	-39.586	-39.586	0.000	0.000	0.000	0.000
558	B	100	ALA	0	-0.009	0.001	20.533	1.953	1.953	0.000	0.000	0.000	0.000
559	B	101	MET	0	-0.022	0.016	16.162	0.069	0.069	0.000	0.000	0.000	0.000
560	B	102	ILE	0	-0.002	-0.015	17.382	1.783	1.783	0.000	0.000	0.000	0.000
561	B	103	ALA	0	0.010	0.000	13.664	2.759	2.759	0.000	0.000	0.000	0.000
562	B	104	SER	0	0.025	0.032	12.290	3.956	3.956	0.000	0.000	0.000	0.000
563	B	105	PHE	0	0.033	0.001	12.302	3.694	3.694	0.000	0.000	0.000	0.000
564	B	106	LEU	0	0.002	0.005	12.760	1.967	1.967	0.000	0.000	0.000	0.000
565	B	107	THR	0	-0.017	-0.002	7.048	3.183	3.183	0.000	0.000	0.000	0.000
566	B	108	LEU	0	-0.038	-0.002	7.929	7.839	7.839	0.000	0.000	0.000	0.000
567	B	109	THR	0	-0.036	-0.026	10.158	1.792	1.792	0.000	0.000	0.000	0.000
568	B	110	ILE	0	-0.081	-0.034	11.417	-2.372	-2.372	0.000	0.000	0.000	0.000
569	B	111	GLY	0	0.165	0.081	7.645	-0.098	-0.098	0.000	0.000	0.000	0.000
572	B	114	GLN	0	-0.024	-0.032	8.212	-7.305	-7.305	0.000	0.000	0.000	0.000
573	B	115	GLY	0	0.003	-0.003	5.518	-4.359	-4.359	0.000	0.000	0.000	0.000
574	B	116	MET	0	-0.028	0.008	6.263	6.864	6.864	0.000	0.000	0.000	0.000
575	B	117	GLY	0	0.028	0.016	8.403	-8.034	-8.034	0.000	0.000	0.000	0.000
576	B	118	ASP	-1	-0.853	-0.926	9.932	91.472	91.472	0.000	0.000	0.000	0.000
577	B	119	VAL	0	-0.007	-0.009	12.158	-6.893	-6.893	0.000	0.000	0.000	0.000
578	B	120	GLU	-1	-0.918	-0.935	12.738	61.552	61.552	0.000	0.000	0.000	0.000
579	B	121	TYR	0	-0.010	-0.025	14.320	0.387	0.387	0.000	0.000	0.000	0.000
580	B	122	ALA	0	0.039	0.014	14.173	-1.651	-1.651	0.000	0.000	0.000	0.000
581	B	123	LYS	1	0.823	0.941	15.429	-52.162	-52.162	0.000	0.000	0.000	0.000
582	B	124	MET	0	-0.017	-0.012	15.924	-3.081	-3.081	0.000	0.000	0.000	0.000
583	B	125	TYR	0	-0.027	-0.038	18.839	-0.841	-0.841	0.000	0.000	0.000	0.000
584	B	126	ASP	-1	-0.756	-0.890	22.093	42.383	42.383	0.000	0.000	0.000	0.000
585	B	127	PHE	0	-0.008	-0.011	20.340	2.392	2.392	0.000	0.000	0.000	0.000
586	B	128	TYR	0	0.025	0.025	22.355	-2.471	-2.471	0.000	0.000	0.000	0.000
587	B	129	VAL	0	0.023	0.008	22.755	2.240	2.240	0.000	0.000	0.000	0.000
588	B	130	PRO	0	0.033	0.032	23.663	-1.866	-1.866	0.000	0.000	0.000	0.000
589	B	131	PRO	0	0.101	0.029	26.443	0.813	0.813	0.000	0.000	0.000	0.000
590	B	132	ALA	0	-0.067	-0.033	26.860	0.072	0.072	0.000	0.000	0.000	0.000
591	B	133	TYR	0	0.019	0.003	18.285	0.544	0.544	0.000	0.000	0.000	0.000
592	B	134	LEU	0	0.031	0.006	24.484	0.606	0.606	0.000	0.000	0.000	0.000
593	B	135	LYS	1	0.938	0.963	26.421	-39.099	-39.099	0.000	0.000	0.000	0.000
594	B	136	LEU	0	-0.089	-0.032	23.640	-0.886	-0.886	0.000	0.000	0.000	0.000
595	B	137	PHE	0	0.020	0.009	19.987	1.386	1.386	0.000	0.000	0.000	0.000
596	B	138	ASP	-1	-0.845	-0.911	25.436	40.972	40.972	0.000	0.000	0.000	0.000
597	B	139	GLY	0	0.011	0.020	27.259	-1.489	-1.489	0.000	0.000	0.000	0.000
598	B	140	PRO	0	-0.007	0.001	29.258	-0.026	-0.026	0.000	0.000	0.000	0.000
599	B	141	SER	0	-0.036	-0.033	31.677	-0.377	-0.377	0.000	0.000	0.000	0.000
600	B	142	THR	0	-0.036	-0.001	34.480	-1.251	-1.251	0.000	0.000	0.000	0.000
601	B	143	THR	0	-0.011	-0.017	35.409	0.548	0.548	0.000	0.000	0.000	0.000
602	B	144	ILE	0	0.072	0.024	37.780	-0.356	-0.356	0.000	0.000	0.000	0.000
603	B	145	LYS	1	0.951	0.977	40.163	-28.340	-28.340	0.000	0.000	0.000	0.000
604	B	146	ASP	-1	-0.836	-0.925	39.918	28.694	28.694	0.000	0.000	0.000	0.000
605	B	147	LEU	0	0.022	0.017	38.833	-0.423	-0.423	0.000	0.000	0.000	0.000
606	B	148	TRP	0	-0.029	-0.015	43.112	-0.464	-0.464	0.000	0.000	0.000	0.000
607	B	149	ARG	1	0.864	0.932	43.903	-27.137	-27.137	0.000	0.000	0.000	0.000
608	B	150	VAL	0	-0.013	0.010	44.786	-0.574	-0.574	0.000	0.000	0.000	0.000
609	B	151	LEU	0	-0.031	-0.017	45.339	-0.378	-0.378	0.000	0.000	0.000	0.000
610	B	152	GLY	0	0.014	0.027	48.922	-0.481	-0.481	0.000	0.000	0.000	0.000
611	B	153	ARG	1	0.800	0.921	47.523	-25.361	-25.361	0.000	0.000	0.000	0.000
612	B	154	PRO	0	0.011	-0.003	50.362	0.148	0.148	0.000	0.000	0.000	0.000
613	B	155	VAL	0	0.026	-0.003	46.568	0.417	0.417	0.000	0.000	0.000	0.000
614	B	156	ILE	0	-0.016	-0.016	45.876	0.661	0.661	0.000	0.000	0.000	0.000
615	B	157	ASN	0	-0.001	0.002	46.180	0.016	0.016	0.000	0.000	0.000	0.000
616	B	158	GLY	0	0.053	0.033	46.725	-0.504	-0.504	0.000	0.000	0.000	0.000
617	B	159	GLY	0	-0.017	-0.002	46.591	-0.412	-0.412	0.000	0.000	0.000	0.000
618	B	160	PHE	0	0.057	0.018	42.490	0.538	0.538	0.000	0.000	0.000	0.000
619	B	161	ILE	0	-0.034	-0.011	41.805	-0.537	-0.537	0.000	0.000	0.000	0.000
620	B	162	VAL	0	-0.011	0.001	42.854	0.558	0.558	0.000	0.000	0.000	0.000
621	B	163	GLY	0	0.046	0.007	41.355	-0.231	-0.231	0.000	0.000	0.000	0.000
622	B	164	THR	0	-0.029	-0.016	40.733	0.081	0.081	0.000	0.000	0.000	0.000
623	B	165	ILE	0	0.016	-0.010	35.293	0.355	0.355	0.000	0.000	0.000	0.000
624	B	166	ILE	0	0.003	0.005	38.301	-0.507	-0.507	0.000	0.000	0.000	0.000
625	B	167	LYS	1	0.858	0.910	34.732	-31.787	-31.787	0.000	0.000	0.000	0.000
626	B	168	PRO	0	0.016	0.014	38.822	-0.789	-0.789	0.000	0.000	0.000	0.000
627	B	169	LYS	1	0.802	0.920	30.476	-36.534	-36.534	0.000	0.000	0.000	0.000
628	B	170	LEU	0	-0.022	-0.011	31.327	0.361	0.361	0.000	0.000	0.000	0.000
629	B	171	GLY	0	0.052	0.009	35.900	-0.288	-0.288	0.000	0.000	0.000	0.000
630	B	172	LEU	0	-0.025	0.011	39.110	-0.644	-0.644	0.000	0.000	0.000	0.000
631	B	173	ARG	1	0.936	0.974	40.639	-25.604	-25.604	0.000	0.000	0.000	0.000
632	B	174	PRO	0	0.053	0.014	42.181	-0.289	-0.289	0.000	0.000	0.000	0.000
633	B	175	GLN	0	0.021	0.017	43.715	0.069	0.069	0.000	0.000	0.000	0.000
634	B	176	PRO	0	0.000	-0.015	45.255	-0.233	-0.233	0.000	0.000	0.000	0.000
635	B	177	PHE	0	0.031	0.027	38.313	-0.098	-0.098	0.000	0.000	0.000	0.000
636	B	178	ALA	0	0.028	0.011	43.695	0.028	0.028	0.000	0.000	0.000	0.000
637	B	179	ASN	0	-0.054	-0.040	45.984	-0.473	-0.473	0.000	0.000	0.000	0.000
638	B	180	ALA	0	0.060	0.036	44.700	-0.329	-0.329	0.000	0.000	0.000	0.000
639	B	181	CYS	0	-0.052	-0.016	43.291	0.293	0.293	0.000	0.000	0.000	0.000
640	B	182	TYR	0	-0.040	-0.017	45.710	-0.282	-0.282	0.000	0.000	0.000	0.000
641	B	183	ASP	-1	-0.891	-0.958	49.261	23.060	23.060	0.000	0.000	0.000	0.000
642	B	184	PHE	0	-0.022	-0.002	44.459	-0.260	-0.260	0.000	0.000	0.000	0.000
643	B	185	TRP	0	0.038	0.005	43.569	-0.355	-0.355	0.000	0.000	0.000	0.000
644	B	186	LEU	0	-0.051	-0.005	48.868	-0.354	-0.354	0.000	0.000	0.000	0.000
645	B	187	GLY	0	-0.081	-0.040	50.782	-0.463	-0.463	0.000	0.000	0.000	0.000
646	B	188	GLY	0	-0.018	-0.005	47.302	-0.006	-0.006	0.000	0.000	0.000	0.000
647	B	189	ASP	-1	-0.806	-0.903	45.163	25.037	25.037	0.000	0.000	0.000	0.000
648	B	190	PHE	0	-0.018	-0.017	36.806	0.116	0.116	0.000	0.000	0.000	0.000
649	B	191	ILE	0	0.013	0.023	39.943	-0.071	-0.071	0.000	0.000	0.000	0.000
650	B	192	KCX	-1	-0.516	-0.799	32.361	36.072	36.072	0.000	0.000	0.000	0.000
651	B	193	ASN	0	0.058	0.024	33.879	-0.196	-0.196	0.000	0.000	0.000	0.000
652	B	194	ASP	0	0.179	0.026	33.559	0.484	0.484	0.000	0.000	0.000	0.000
653	B	195	GLU	0	0.125	-0.046	27.910	-0.267	-0.267	0.000	0.000	0.000	0.000
654	B	801	merge:B:AS	-1	-1.815	-1.157	27.491	35.761	35.761	0.000	0.000	0.000	0.000
655	B	196	PRO	0	-0.024	0.018	28.602	0.562	0.562	0.000	0.000	0.000	0.000
656	B	197	GLN	0	-0.076	-0.028	29.628	-0.304	-0.304	0.000	0.000	0.000	0.000
657	B	198	GLY	0	0.053	0.032	31.849	0.749	0.749	0.000	0.000	0.000	0.000
658	B	199	ASN	0	-0.091	-0.042	32.181	-2.210	-2.210	0.000	0.000	0.000	0.000
659	B	200	GLN	0	0.018	0.010	30.964	-0.643	-0.643	0.000	0.000	0.000	0.000
660	B	201	VAL	0	0.005	-0.007	34.338	-0.725	-0.725	0.000	0.000	0.000	0.000
661	B	202	PHE	0	-0.041	-0.013	35.538	-0.887	-0.887	0.000	0.000	0.000	0.000
662	B	203	ALA	0	-0.032	-0.035	37.842	-0.936	-0.936	0.000	0.000	0.000	0.000
663	B	204	PRO	0	0.027	0.039	37.610	0.684	0.684	0.000	0.000	0.000	0.000
664	B	205	PHE	0	0.093	0.026	35.288	-0.692	-0.692	0.000	0.000	0.000	0.000
665	B	206	LYS	1	0.893	0.952	37.499	-30.255	-30.255	0.000	0.000	0.000	0.000
666	B	207	ASP	-1	-0.892	-0.953	40.436	26.519	26.519	0.000	0.000	0.000	0.000
667	B	208	THR	0	-0.019	-0.004	39.235	-0.737	-0.737	0.000	0.000	0.000	0.000
668	B	209	VAL	0	0.007	0.008	38.691	-0.474	-0.474	0.000	0.000	0.000	0.000
669	B	210	ARG	1	0.933	0.964	41.418	-27.093	-27.093	0.000	0.000	0.000	0.000
670	B	211	ALA	0	0.007	0.012	44.722	-0.579	-0.579	0.000	0.000	0.000	0.000
671	B	212	VAL	0	0.003	0.002	41.479	-0.497	-0.497	0.000	0.000	0.000	0.000
672	B	213	ALA	0	0.034	0.010	44.765	-0.365	-0.365	0.000	0.000	0.000	0.000
673	B	214	ASP	-1	-0.919	-0.963	46.376	22.716	22.716	0.000	0.000	0.000	0.000
674	B	215	ALA	0	-0.012	-0.010	47.183	-0.523	-0.523	0.000	0.000	0.000	0.000
675	B	216	MET	0	-0.015	0.015	43.968	-0.283	-0.283	0.000	0.000	0.000	0.000
676	B	217	ARG	1	0.960	0.977	48.573	-24.100	-24.100	0.000	0.000	0.000	0.000
677	B	218	ARG	1	0.917	0.962	50.857	-23.358	-23.358	0.000	0.000	0.000	0.000
678	B	219	ALA	0	0.003	0.002	50.422	-0.408	-0.408	0.000	0.000	0.000	0.000
679	B	220	GLN	0	-0.007	-0.002	49.217	0.154	0.154	0.000	0.000	0.000	0.000
680	B	221	ASP	-1	-0.894	-0.934	53.250	21.350	21.350	0.000	0.000	0.000	0.000
681	B	222	LYS	1	0.844	0.931	55.867	-20.762	-20.762	0.000	0.000	0.000	0.000
682	B	223	THR	0	-0.067	-0.051	53.653	-0.240	-0.240	0.000	0.000	0.000	0.000
683	B	224	GLY	0	0.015	0.024	56.395	-0.194	-0.194	0.000	0.000	0.000	0.000
684	B	225	GLU	-1	-0.984	-0.993	52.202	22.671	22.671	0.000	0.000	0.000	0.000
685	B	226	ALA	0	-0.009	0.004	48.921	0.172	0.172	0.000	0.000	0.000	0.000
686	B	227	LYS	1	0.862	0.937	46.901	-23.834	-23.834	0.000	0.000	0.000	0.000
687	B	228	LEU	0	-0.002	-0.009	41.924	0.266	0.266	0.000	0.000	0.000	0.000
688	B	229	PHE	0	-0.008	-0.023	37.799	-0.249	-0.249	0.000	0.000	0.000	0.000
689	B	230	SER	0	0.014	0.022	34.302	0.371	0.371	0.000	0.000	0.000	0.000
690	B	231	PHE	0	-0.002	-0.006	35.219	0.055	0.055	0.000	0.000	0.000	0.000
691	B	232	ASN	0	0.032	0.025	28.920	1.566	1.566	0.000	0.000	0.000	0.000
692	B	233	ILE	0	-0.046	-0.020	29.394	-0.663	-0.663	0.000	0.000	0.000	0.000
693	B	234	THR	0	0.023	-0.009	24.257	1.180	1.180	0.000	0.000	0.000	0.000
694	B	235	ALA	0	0.008	-0.013	25.004	-0.801	-0.801	0.000	0.000	0.000	0.000
695	B	236	ASP	-1	-0.853	-0.919	20.445	53.067	53.067	0.000	0.000	0.000	0.000
696	B	237	ASP	-1	-0.804	-0.921	21.885	44.748	44.748	0.000	0.000	0.000	0.000
697	B	238	HIS	0	0.055	0.009	24.179	-2.361	-2.361	0.000	0.000	0.000	0.000
698	B	239	TYR	0	0.078	0.028	25.680	-0.413	-0.413	0.000	0.000	0.000	0.000
699	B	240	GLU	-1	-0.737	-0.861	27.665	35.296	35.296	0.000	0.000	0.000	0.000
700	B	241	MET	0	-0.078	-0.022	25.664	-0.388	-0.388	0.000	0.000	0.000	0.000
701	B	242	LEU	0	-0.027	-0.007	29.265	-1.064	-1.064	0.000	0.000	0.000	0.000
702	B	243	ALA	0	0.051	0.030	31.927	-1.101	-1.101	0.000	0.000	0.000	0.000
703	B	244	ARG	1	0.783	0.898	30.165	-38.228	-38.228	0.000	0.000	0.000	0.000
704	B	245	GLY	0	0.030	0.011	33.463	-0.900	-0.900	0.000	0.000	0.000	0.000
705	B	246	GLU	-1	-0.901	-0.970	35.001	32.161	32.161	0.000	0.000	0.000	0.000
706	B	247	PHE	0	0.001	0.001	37.496	-1.012	-1.012	0.000	0.000	0.000	0.000
707	B	248	ILE	0	-0.009	0.012	35.806	-0.897	-0.897	0.000	0.000	0.000	0.000
708	B	249	LEU	0	-0.018	-0.010	38.056	-0.745	-0.745	0.000	0.000	0.000	0.000
709	B	250	GLU	-1	-0.943	-0.957	41.199	26.568	26.568	0.000	0.000	0.000	0.000
710	B	251	THR	0	-0.094	-0.065	42.646	-0.791	-0.791	0.000	0.000	0.000	0.000
711	B	252	PHE	0	-0.063	-0.053	42.228	-0.597	-0.597	0.000	0.000	0.000	0.000
712	B	253	ALA	0	0.020	0.030	45.399	-0.565	-0.565	0.000	0.000	0.000	0.000
713	B	254	ASP	-1	-0.931	-0.962	47.016	23.939	23.939	0.000	0.000	0.000	0.000
714	B	255	ASN	0	-0.006	-0.008	46.743	-0.160	-0.160	0.000	0.000	0.000	0.000
715	B	256	ALA	0	0.014	0.005	43.006	0.560	0.560	0.000	0.000	0.000	0.000
716	B	257	ASP	-1	-0.855	-0.929	42.141	26.769	26.769	0.000	0.000	0.000	0.000
717	B	258	HIS	1	0.805	0.902	43.337	-25.417	-25.417	0.000	0.000	0.000	0.000
718	B	259	ILE	0	-0.022	-0.004	37.855	0.223	0.223	0.000	0.000	0.000	0.000
719	B	260	ALA	0	-0.020	-0.002	35.809	0.260	0.260	0.000	0.000	0.000	0.000
720	B	261	PHE	0	-0.016	-0.018	32.106	-0.163	-0.163	0.000	0.000	0.000	0.000
721	B	262	LEU	0	-0.039	-0.027	29.138	0.369	0.369	0.000	0.000	0.000	0.000
722	B	263	VAL	0	0.001	-0.008	24.661	0.267	0.267	0.000	0.000	0.000	0.000
723	B	264	ASP	-1	-0.800	-0.913	23.892	41.986	41.986	0.000	0.000	0.000	0.000
724	B	265	GLY	0	-0.011	-0.020	22.239	1.726	1.726	0.000	0.000	0.000	0.000
725	B	266	TYR	0	-0.075	-0.022	15.778	1.771	1.771	0.000	0.000	0.000	0.000
726	B	267	VAL	0	0.002	0.000	17.730	2.910	2.910	0.000	0.000	0.000	0.000
727	B	268	ALA	0	0.014	0.006	17.836	2.061	2.061	0.000	0.000	0.000	0.000
728	B	269	GLY	0	0.007	0.006	17.475	2.007	2.007	0.000	0.000	0.000	0.000
729	B	270	PRO	0	0.038	0.005	16.798	-2.987	-2.987	0.000	0.000	0.000	0.000
730	B	271	ALA	0	0.034	0.030	18.652	-2.533	-2.533	0.000	0.000	0.000	0.000
731	B	272	ALA	0	0.017	0.021	20.381	-2.266	-2.266	0.000	0.000	0.000	0.000
732	B	273	VAL	0	-0.010	-0.006	22.430	-2.335	-2.335	0.000	0.000	0.000	0.000
733	B	274	THR	0	0.028	-0.001	22.143	-2.225	-2.225	0.000	0.000	0.000	0.000
734	B	275	THR	0	-0.028	-0.004	24.001	-1.653	-1.653	0.000	0.000	0.000	0.000
735	B	276	ALA	0	0.010	0.004	26.302	-1.518	-1.518	0.000	0.000	0.000	0.000
736	B	277	ARG	1	0.818	0.923	27.206	-39.597	-39.597	0.000	0.000	0.000	0.000
737	B	278	ARG	1	0.747	0.851	25.438	-44.773	-44.773	0.000	0.000	0.000	0.000
738	B	279	ALA	0	-0.033	-0.002	29.546	-0.968	-0.968	0.000	0.000	0.000	0.000
739	B	280	PHE	0	0.025	0.014	31.733	-1.183	-1.183	0.000	0.000	0.000	0.000
740	B	281	PRO	0	0.039	0.034	33.047	-0.379	-0.379	0.000	0.000	0.000	0.000
741	B	282	LYS	1	0.933	0.961	34.255	-29.581	-29.581	0.000	0.000	0.000	0.000
742	B	283	GLN	0	-0.044	-0.005	35.730	-1.209	-1.209	0.000	0.000	0.000	0.000
743	B	284	TYR	0	-0.006	-0.016	34.469	1.089	1.089	0.000	0.000	0.000	0.000
744	B	285	LEU	0	0.052	0.034	28.017	0.027	0.027	0.000	0.000	0.000	0.000
745	B	286	HIS	0	0.020	-0.008	30.816	0.711	0.711	0.000	0.000	0.000	0.000
746	B	287	TYR	0	0.042	0.011	21.440	0.742	0.742	0.000	0.000	0.000	0.000
747	B	288	HIS	0	0.294	0.232	27.050	0.618	0.618	0.000	0.000	0.000	0.000
748	B	289	ARG	1	0.811	0.889	23.656	-39.605	-39.605	0.000	0.000	0.000	0.000
749	B	290	ALA	0	0.027	0.014	23.277	1.410	1.410	0.000	0.000	0.000	0.000
750	B	291	GLY	0	0.076	0.040	20.544	1.353	1.353	0.000	0.000	0.000	0.000
751	B	292	HIS	1	0.883	0.932	19.706	-44.071	-44.071	0.000	0.000	0.000	0.000
752	B	293	GLY	0	-0.033	-0.011	20.182	1.427	1.427	0.000	0.000	0.000	0.000
753	B	294	ALA	0	0.049	0.031	17.155	-0.141	-0.141	0.000	0.000	0.000	0.000
754	B	295	VAL	0	0.008	0.005	15.035	1.431	1.431	0.000	0.000	0.000	0.000
755	B	296	THR	0	-0.008	-0.005	18.154	-1.529	-1.529	0.000	0.000	0.000	0.000
756	B	297	SER	0	-0.057	-0.023	21.484	-1.211	-1.211	0.000	0.000	0.000	0.000
757	B	298	PRO	0	0.062	0.020	22.545	2.255	2.255	0.000	0.000	0.000	0.000
758	B	299	GLN	0	0.041	0.018	21.943	1.564	1.564	0.000	0.000	0.000	0.000
759	B	300	SER	0	-0.024	0.005	18.335	2.227	2.227	0.000	0.000	0.000	0.000
760	B	301	LYS	1	0.880	0.933	18.410	-52.054	-52.054	0.000	0.000	0.000	0.000
761	B	302	ARG	1	0.864	0.937	10.414	-81.383	-81.383	0.000	0.000	0.000	0.000
762	B	303	GLY	0	0.041	0.024	14.506	-2.833	-2.833	0.000	0.000	0.000	0.000
763	B	304	TYR	0	0.032	0.017	15.464	-1.290	-1.290	0.000	0.000	0.000	0.000
764	B	305	THR	0	0.043	0.022	18.610	-0.841	-0.841	0.000	0.000	0.000	0.000
765	B	306	ALA	0	0.046	0.001	22.286	0.780	0.780	0.000	0.000	0.000	0.000
766	B	307	PHE	0	0.029	0.028	24.419	-0.472	-0.472	0.000	0.000	0.000	0.000
767	B	308	VAL	0	0.036	0.021	19.432	-0.662	-0.662	0.000	0.000	0.000	0.000
768	B	309	LEU	0	-0.016	-0.011	20.513	0.183	0.183	0.000	0.000	0.000	0.000
769	B	310	SER	0	0.003	-0.018	22.305	-0.540	-0.540	0.000	0.000	0.000	0.000
770	B	311	LYS	1	0.853	0.929	24.210	-45.065	-45.065	0.000	0.000	0.000	0.000
771	B	312	MET	0	-0.029	-0.011	18.224	0.407	0.407	0.000	0.000	0.000	0.000
772	B	313	ALA	0	-0.026	-0.011	22.737	-0.141	-0.141	0.000	0.000	0.000	0.000
773	B	314	ARG	1	0.844	0.947	24.953	-37.156	-37.156	0.000	0.000	0.000	0.000
774	B	315	LEU	0	-0.011	-0.019	22.788	-0.851	-0.851	0.000	0.000	0.000	0.000
775	B	316	GLN	0	-0.012	-0.015	21.491	0.591	0.591	0.000	0.000	0.000	0.000
776	B	317	GLY	0	0.023	0.018	24.506	-0.353	-0.353	0.000	0.000	0.000	0.000
777	B	318	ALA	0	-0.023	-0.008	27.571	-1.116	-1.116	0.000	0.000	0.000	0.000
778	B	319	SER	0	0.014	0.015	29.275	-0.392	-0.392	0.000	0.000	0.000	0.000
779	B	320	GLY	0	0.004	-0.002	31.928	-1.099	-1.099	0.000	0.000	0.000	0.000
780	B	321	ILE	0	-0.020	-0.005	25.477	1.101	1.101	0.000	0.000	0.000	0.000
781	B	322	HIS	1	0.838	0.932	28.741	-37.496	-37.496	0.000	0.000	0.000	0.000
782	B	323	THR	0	0.018	0.001	28.682	1.195	1.195	0.000	0.000	0.000	0.000
783	B	324	GLY	0	0.003	0.010	30.700	0.371	0.371	0.000	0.000	0.000	0.000
784	B	325	THR	0	0.004	-0.008	31.850	-0.587	-0.587	0.000	0.000	0.000	0.000
785	B	326	MET	0	-0.026	-0.003	33.702	-1.184	-1.184	0.000	0.000	0.000	0.000
786	B	327	GLY	0	0.033	0.027	34.488	-0.584	-0.584	0.000	0.000	0.000	0.000
787	B	328	PHE	0	-0.032	-0.015	35.971	-0.639	-0.639	0.000	0.000	0.000	0.000
788	B	329	GLY	0	0.018	0.018	36.659	-0.853	-0.853	0.000	0.000	0.000	0.000
789	B	330	LYS	1	0.748	0.861	33.094	-33.544	-33.544	0.000	0.000	0.000	0.000
790	B	331	MET	0	-0.049	-0.013	29.411	0.501	0.501	0.000	0.000	0.000	0.000
791	B	332	GLU	-1	-0.853	-0.921	26.694	41.778	41.778	0.000	0.000	0.000	0.000
792	B	333	GLY	0	-0.048	-0.025	29.828	0.701	0.701	0.000	0.000	0.000	0.000
793	B	334	GLU	-1	-0.950	-0.973	31.192	37.325	37.325	0.000	0.000	0.000	0.000
794	B	335	ALA	0	0.043	0.016	33.628	-0.009	-0.009	0.000	0.000	0.000	0.000
795	B	336	ALA	0	-0.015	-0.014	33.541	-0.422	-0.422	0.000	0.000	0.000	0.000
796	B	337	ASP	-1	-0.823	-0.917	30.866	38.739	38.739	0.000	0.000	0.000	0.000
797	B	338	ARG	1	0.950	0.963	32.855	-31.004	-31.004	0.000	0.000	0.000	0.000
798	B	339	ALA	0	-0.003	-0.002	32.723	-0.333	-0.333	0.000	0.000	0.000	0.000
799	B	340	ILE	0	-0.032	-0.012	28.319	0.681	0.681	0.000	0.000	0.000	0.000
800	B	341	ALA	0	-0.019	-0.011	31.295	0.316	0.316	0.000	0.000	0.000	0.000
801	B	342	TYR	0	0.019	-0.011	34.123	-0.215	-0.215	0.000	0.000	0.000	0.000
802	B	343	MET	0	-0.028	0.011	28.839	-0.054	-0.054	0.000	0.000	0.000	0.000
803	B	344	ILE	0	-0.065	-0.037	29.418	0.547	0.547	0.000	0.000	0.000	0.000
804	B	345	THR	0	-0.018	-0.011	32.029	0.001	0.001	0.000	0.000	0.000	0.000
805	B	346	GLU	-1	-0.892	-0.931	35.472	29.570	29.570	0.000	0.000	0.000	0.000
806	B	347	ASP	-1	-0.858	-0.933	34.795	33.517	33.517	0.000	0.000	0.000	0.000
807	B	348	ALA	0	0.024	0.014	34.831	0.547	0.547	0.000	0.000	0.000	0.000
808	B	349	ALA	0	-0.031	-0.012	32.815	-0.590	-0.590	0.000	0.000	0.000	0.000
809	B	350	ASP	-1	-0.874	-0.940	32.749	35.044	35.044	0.000	0.000	0.000	0.000
810	B	351	GLY	0	-0.019	-0.015	29.100	-0.022	-0.022	0.000	0.000	0.000	0.000
811	B	352	PRO	0	-0.066	-0.033	26.908	-0.735	-0.735	0.000	0.000	0.000	0.000
812	B	353	TYR	0	-0.032	-0.028	25.950	-0.109	-0.109	0.000	0.000	0.000	0.000
813	B	354	PHE	0	-0.033	-0.002	23.373	-0.356	-0.356	0.000	0.000	0.000	0.000
814	B	355	HIS	1	0.887	0.961	28.721	-34.817	-34.817	0.000	0.000	0.000	0.000
815	B	356	GLN	0	-0.032	-0.028	26.985	2.378	2.378	0.000	0.000	0.000	0.000
816	B	357	GLU	-1	-0.863	-0.930	30.689	32.044	32.044	0.000	0.000	0.000	0.000
817	B	358	TRP	0	-0.001	-0.031	27.156	1.915	1.915	0.000	0.000	0.000	0.000
818	B	359	LEU	0	-0.057	-0.032	31.483	0.342	0.342	0.000	0.000	0.000	0.000
819	B	360	GLY	0	0.021	0.013	34.557	-0.306	-0.306	0.000	0.000	0.000	0.000
820	B	361	MET	0	-0.068	-0.008	27.922	0.111	0.111	0.000	0.000	0.000	0.000
821	B	362	ASN	0	-0.026	-0.031	33.415	-1.134	-1.134	0.000	0.000	0.000	0.000
822	B	363	PRO	0	-0.012	0.005	33.099	1.047	1.047	0.000	0.000	0.000	0.000
823	B	364	THR	0	-0.023	-0.014	30.168	0.265	0.265	0.000	0.000	0.000	0.000
824	B	365	THR	0	-0.027	-0.027	33.148	-0.745	-0.745	0.000	0.000	0.000	0.000
825	B	366	PRO	0	0.028	0.009	33.518	0.916	0.916	0.000	0.000	0.000	0.000
826	B	367	ILE	0	-0.040	0.000	32.296	-0.998	-0.998	0.000	0.000	0.000	0.000
827	B	368	ILE	0	-0.014	-0.004	33.557	0.936	0.936	0.000	0.000	0.000	0.000
828	B	369	SER	0	0.034	-0.014	33.513	-0.992	-0.992	0.000	0.000	0.000	0.000
829	B	370	GLY	0	0.046	0.026	33.712	0.879	0.879	0.000	0.000	0.000	0.000
830	B	371	GLY	0	0.004	0.014	34.784	-0.072	-0.072	0.000	0.000	0.000	0.000
831	B	372	MET	0	-0.031	-0.007	37.820	-0.291	-0.291	0.000	0.000	0.000	0.000
832	B	373	ASN	0	0.026	-0.015	40.340	-0.463	-0.463	0.000	0.000	0.000	0.000
833	B	374	ALA	0	0.041	0.016	44.046	0.131	0.131	0.000	0.000	0.000	0.000
834	B	375	LEU	0	0.015	0.003	47.031	-0.104	-0.104	0.000	0.000	0.000	0.000
835	B	376	ARG	1	0.826	0.900	39.867	-28.840	-28.840	0.000	0.000	0.000	0.000
836	B	377	MET	0	-0.055	-0.008	43.424	0.515	0.515	0.000	0.000	0.000	0.000
837	B	378	PRO	0	0.016	0.013	44.754	0.313	0.313	0.000	0.000	0.000	0.000
838	B	379	GLY	0	0.045	0.026	44.970	0.070	0.070	0.000	0.000	0.000	0.000
839	B	380	PHE	0	0.003	0.003	37.196	0.388	0.388	0.000	0.000	0.000	0.000
840	B	381	PHE	0	0.009	-0.021	41.811	0.563	0.563	0.000	0.000	0.000	0.000
841	B	382	ASP	-1	-0.896	-0.930	43.988	25.523	25.523	0.000	0.000	0.000	0.000
842	B	383	ASN	0	-0.061	-0.020	38.120	0.060	0.060	0.000	0.000	0.000	0.000
843	B	384	LEU	0	-0.054	-0.020	37.866	0.516	0.516	0.000	0.000	0.000	0.000
844	B	385	GLY	0	0.043	0.022	40.837	0.214	0.214	0.000	0.000	0.000	0.000
845	B	386	HIS	0	-0.041	-0.024	39.453	-1.136	-1.136	0.000	0.000	0.000	0.000
846	B	387	SER	0	-0.004	-0.030	43.188	0.336	0.336	0.000	0.000	0.000	0.000
847	B	388	ASN	0	-0.054	-0.029	42.585	-0.573	-0.573	0.000	0.000	0.000	0.000
848	B	389	LEU	0	-0.020	-0.019	38.750	0.737	0.737	0.000	0.000	0.000	0.000
849	B	390	ILE	0	0.017	0.018	36.990	-0.713	-0.713	0.000	0.000	0.000	0.000
850	B	391	MET	0	-0.023	-0.006	38.180	0.575	0.575	0.000	0.000	0.000	0.000
851	B	392	THR	0	-0.048	-0.014	36.188	-0.487	-0.487	0.000	0.000	0.000	0.000
852	B	393	ALA	0	0.010	-0.011	38.300	0.492	0.492	0.000	0.000	0.000	0.000
853	B	394	GLY	0	0.025	0.021	39.035	-0.655	-0.655	0.000	0.000	0.000	0.000
854	B	395	GLY	0	0.044	0.005	39.703	-0.747	-0.747	0.000	0.000	0.000	0.000
855	B	396	GLY	0	-0.043	-0.016	41.591	-0.680	-0.680	0.000	0.000	0.000	0.000
856	B	397	ALA	0	-0.023	-0.007	43.374	-0.673	-0.673	0.000	0.000	0.000	0.000
857	B	398	PHE	0	0.017	-0.017	42.289	-0.732	-0.732	0.000	0.000	0.000	0.000
858	B	399	GLY	0	0.040	0.017	45.013	-0.312	-0.312	0.000	0.000	0.000	0.000
859	B	400	HIS	0	-0.096	-0.034	46.158	-0.338	-0.338	0.000	0.000	0.000	0.000
860	B	401	VAL	0	-0.014	-0.017	49.248	-0.110	-0.110	0.000	0.000	0.000	0.000
861	B	402	ASP	-1	-0.876	-0.945	52.380	21.271	21.271	0.000	0.000	0.000	0.000
862	B	403	GLY	0	-0.005	0.005	50.782	-0.230	-0.230	0.000	0.000	0.000	0.000
863	B	404	GLY	0	0.052	0.015	48.090	0.181	0.181	0.000	0.000	0.000	0.000
864	B	405	ALA	0	0.009	0.011	48.858	0.203	0.203	0.000	0.000	0.000	0.000
865	B	406	ALA	0	0.005	-0.006	51.488	-0.001	-0.001	0.000	0.000	0.000	0.000
866	B	407	GLY	0	0.063	0.024	48.414	0.026	0.026	0.000	0.000	0.000	0.000
867	B	408	ALA	0	-0.010	-0.001	47.548	0.328	0.328	0.000	0.000	0.000	0.000
868	B	409	LYS	1	0.936	0.961	48.586	-21.670	-21.670	0.000	0.000	0.000	0.000
869	B	410	SER	0	-0.043	-0.009	49.242	-0.019	-0.019	0.000	0.000	0.000	0.000
870	B	411	LEU	0	0.044	0.006	44.326	0.096	0.096	0.000	0.000	0.000	0.000
871	B	412	ARG	1	0.850	0.927	47.776	-24.105	-24.105	0.000	0.000	0.000	0.000
872	B	413	GLN	0	-0.007	-0.028	49.905	0.002	0.002	0.000	0.000	0.000	0.000
873	B	414	ALA	0	0.037	0.023	48.274	-0.234	-0.234	0.000	0.000	0.000	0.000
874	B	415	GLU	-1	-0.880	-0.911	46.696	24.984	24.984	0.000	0.000	0.000	0.000
875	B	416	GLN	0	-0.002	-0.008	49.154	-0.309	-0.309	0.000	0.000	0.000	0.000
876	B	417	CYS	0	-0.007	0.008	52.345	-0.351	-0.351	0.000	0.000	0.000	0.000
877	B	418	TRP	0	-0.016	-0.003	47.098	-0.167	-0.167	0.000	0.000	0.000	0.000
878	B	419	LYS	1	0.936	0.975	49.179	-24.625	-24.625	0.000	0.000	0.000	0.000
879	B	420	GLN	0	-0.085	-0.054	51.952	-0.162	-0.162	0.000	0.000	0.000	0.000
880	B	421	GLY	0	-0.004	0.025	54.038	-0.333	-0.333	0.000	0.000	0.000	0.000
881	B	422	ALA	0	-0.055	-0.032	55.031	-0.380	-0.380	0.000	0.000	0.000	0.000
882	B	423	ASP	-1	-0.814	-0.925	54.774	22.173	22.173	0.000	0.000	0.000	0.000
883	B	424	PRO	0	-0.010	0.001	52.024	-0.341	-0.341	0.000	0.000	0.000	0.000
884	B	425	VAL	0	0.044	0.011	54.600	-0.151	-0.151	0.000	0.000	0.000	0.000
885	B	426	GLU	-1	-0.976	-0.985	57.243	19.621	19.621	0.000	0.000	0.000	0.000
886	B	427	PHE	0	0.059	0.017	55.144	-0.304	-0.304	0.000	0.000	0.000	0.000
887	B	428	ALA	0	-0.055	-0.029	56.124	-0.117	-0.117	0.000	0.000	0.000	0.000
888	B	429	LYS	1	0.894	0.955	57.893	-19.739	-19.739	0.000	0.000	0.000	0.000
889	B	430	ASP	-1	-0.904	-0.937	60.967	19.158	19.158	0.000	0.000	0.000	0.000
890	B	431	HIS	1	0.776	0.883	56.965	-20.892	-20.892	0.000	0.000	0.000	0.000
891	B	432	ARG	1	1.046	1.022	57.431	-19.946	-19.946	0.000	0.000	0.000	0.000
892	B	433	GLU	-1	-0.851	-0.925	53.791	21.405	21.405	0.000	0.000	0.000	0.000
893	B	434	PHE	0	0.008	0.011	50.286	0.392	0.392	0.000	0.000	0.000	0.000
894	B	435	ALA	0	0.004	0.008	53.522	0.243	0.243	0.000	0.000	0.000	0.000
895	B	436	ARG	1	0.798	0.903	55.035	-21.118	-21.118	0.000	0.000	0.000	0.000
896	B	437	ALA	0	0.026	0.024	49.627	0.220	0.220	0.000	0.000	0.000	0.000
897	B	438	PHE	0	-0.013	-0.017	50.481	0.463	0.463	0.000	0.000	0.000	0.000
898	B	439	GLU	-1	-0.923	-0.972	52.490	21.055	21.055	0.000	0.000	0.000	0.000
899	B	440	SER	0	-0.033	0.010	49.270	0.076	0.076	0.000	0.000	0.000	0.000
900	B	441	PHE	0	-0.018	-0.007	44.998	0.371	0.371	0.000	0.000	0.000	0.000
901	B	442	PRO	0	0.043	0.020	48.657	0.132	0.132	0.000	0.000	0.000	0.000
902	B	443	GLN	0	0.008	0.004	46.511	0.217	0.217	0.000	0.000	0.000	0.000
903	B	444	ASP	-1	-0.805	-0.907	44.256	27.383	27.383	0.000	0.000	0.000	0.000
904	B	445	ALA	0	0.002	0.007	47.032	-0.019	-0.019	0.000	0.000	0.000	0.000
905	B	446	ASP	-1	-0.857	-0.919	50.611	22.674	22.674	0.000	0.000	0.000	0.000
906	B	447	LYS	1	0.882	0.948	43.249	-27.175	-27.175	0.000	0.000	0.000	0.000
907	B	448	LEU	0	-0.020	-0.003	45.360	0.011	0.011	0.000	0.000	0.000	0.000
908	B	449	TYR	0	-0.026	-0.017	49.096	-0.286	-0.286	0.000	0.000	0.000	0.000
909	B	450	PRO	0	0.040	0.018	52.388	-0.398	-0.398	0.000	0.000	0.000	0.000
910	B	451	ASN	0	-0.024	-0.024	54.441	-0.067	-0.067	0.000	0.000	0.000	0.000
911	B	452	TRP	0	-0.044	-0.026	53.969	-0.604	-0.604	0.000	0.000	0.000	0.000
912	B	453	ARG	1	0.854	0.951	55.201	-22.238	-22.238	0.000	0.000	0.000	0.000
914	B	800	CAP	-4	-3.231	-3.670	28.251	140.729	140.729	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #913(A:800:CAP)