FMO DATABASE

FMODB ID: 164GZ

Calculation Name: 4BOC-A-Xray372

Preferred Name: DNA-directed RNA polymerase, mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4BOC

Chain ID: A

ChEMBL ID: CHEMBL3120041

UniProt ID: O00411

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	992
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-30044769.850187
FMO2-HF: Nuclear repulsion	29647410.255026
FMO2-HF: Total energy	-397359.595161
FMO2-MP2: Total energy	-398509.027032

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:218:GLN)

Summations of interaction energy for fragment #1(A:218:GLN)

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.
-3.767	-1.335	-0.017	-1.289	-1.126	0.006

Interaction energy analysis for fragmet #1(A:218:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.026

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].
3	A	220	SER	0	0.059	0.021	3.870	1.342	3.774	-0.017	-1.289	-1.126	0.006
4	A	221	GLY	0	0.036	0.013	6.185	-0.655	-0.655	0.000	0.000	0.000	0.000
5	A	222	GLN	0	0.008	0.018	9.456	-0.310	-0.310	0.000	0.000	0.000	0.000
6	A	223	GLN	0	0.047	0.013	5.216	0.278	0.278	0.000	0.000	0.000	0.000
7	A	224	GLN	0	0.008	-0.001	8.247	-0.382	-0.382	0.000	0.000	0.000	0.000
8	A	225	ARG	1	0.813	0.898	11.015	-0.705	-0.705	0.000	0.000	0.000	0.000
9	A	226	LEU	0	0.033	0.017	11.772	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	227	LEU	0	-0.007	0.000	9.968	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	228	ALA	0	-0.010	-0.009	13.310	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	229	PHE	0	0.009	0.000	16.000	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	230	PHE	0	0.032	0.002	14.369	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	231	LYS	1	0.889	0.934	12.618	0.255	0.255	0.000	0.000	0.000	0.000
15	A	232	CYS	0	-0.011	0.008	18.492	0.014	0.014	0.000	0.000	0.000	0.000
16	A	233	CYS	0	-0.055	-0.019	21.222	0.005	0.005	0.000	0.000	0.000	0.000
17	A	234	LEU	0	-0.032	-0.005	19.687	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	235	LEU	0	-0.088	-0.035	22.489	0.002	0.002	0.000	0.000	0.000	0.000
19	A	236	THR	0	-0.057	-0.049	25.524	0.002	0.002	0.000	0.000	0.000	0.000
20	A	237	ASP	-1	-0.790	-0.876	26.960	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	238	GLN	0	0.033	0.040	25.917	0.001	0.001	0.000	0.000	0.000	0.000
22	A	239	LEU	0	-0.012	-0.006	23.122	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	240	PRO	0	0.033	0.009	24.551	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	241	LEU	0	-0.019	0.011	24.497	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	242	ALA	0	0.021	-0.001	20.680	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	243	HIS	0	0.048	0.028	20.571	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	244	HIS	0	-0.020	-0.005	21.911	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	245	LEU	0	0.007	0.014	18.568	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	246	LEU	0	-0.022	-0.011	15.450	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	247	VAL	0	0.027	0.008	18.123	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	248	VAL	0	0.027	0.016	20.395	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	249	HIS	0	-0.113	-0.074	14.412	0.032	0.032	0.000	0.000	0.000	0.000
33	A	250	HIS	1	0.834	0.888	15.821	0.329	0.329	0.000	0.000	0.000	0.000
34	A	251	GLY	0	0.030	0.029	17.210	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	252	GLN	0	0.028	0.020	18.325	0.018	0.018	0.000	0.000	0.000	0.000
36	A	253	ARG	1	1.017	0.999	16.679	0.175	0.175	0.000	0.000	0.000	0.000
37	A	254	GLN	0	0.028	0.011	13.743	-0.106	-0.106	0.000	0.000	0.000	0.000
38	A	255	LYS	1	0.835	0.918	12.781	0.010	0.010	0.000	0.000	0.000	0.000
39	A	256	ARG	1	0.826	0.916	12.653	0.300	0.300	0.000	0.000	0.000	0.000
40	A	257	LYS	1	0.905	0.943	9.268	0.273	0.273	0.000	0.000	0.000	0.000
41	A	258	LEU	0	-0.038	-0.003	8.013	-0.155	-0.155	0.000	0.000	0.000	0.000
42	A	259	LEU	0	0.007	0.007	8.856	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	260	THR	0	0.008	-0.011	6.306	-0.310	-0.310	0.000	0.000	0.000	0.000
44	A	261	LEU	0	0.066	0.040	8.747	0.195	0.195	0.000	0.000	0.000	0.000
45	A	262	ASP	-1	-0.799	-0.903	9.551	-0.477	-0.477	0.000	0.000	0.000	0.000
46	A	263	MET	0	-0.108	-0.031	9.221	0.177	0.177	0.000	0.000	0.000	0.000
47	A	264	TYR	0	0.083	0.045	12.085	0.115	0.115	0.000	0.000	0.000	0.000
48	A	265	ASN	0	0.035	0.009	14.067	0.082	0.082	0.000	0.000	0.000	0.000
49	A	266	ALA	0	-0.035	-0.003	15.664	0.049	0.049	0.000	0.000	0.000	0.000
50	A	267	VAL	0	0.037	0.013	17.531	0.034	0.034	0.000	0.000	0.000	0.000
51	A	268	MET	0	-0.030	0.009	17.787	0.025	0.025	0.000	0.000	0.000	0.000
52	A	269	LEU	0	0.023	0.006	20.046	0.020	0.020	0.000	0.000	0.000	0.000
53	A	270	GLY	0	0.006	-0.004	21.841	0.020	0.020	0.000	0.000	0.000	0.000
54	A	271	TRP	0	0.002	-0.031	23.112	0.019	0.019	0.000	0.000	0.000	0.000
55	A	272	ALA	0	-0.012	-0.018	24.586	0.009	0.009	0.000	0.000	0.000	0.000
56	A	273	ARG	1	0.846	0.896	23.026	0.087	0.087	0.000	0.000	0.000	0.000
57	A	274	GLN	0	-0.032	-0.039	27.984	0.000	0.000	0.000	0.000	0.000	0.000
58	A	275	GLY	0	0.042	0.034	29.452	0.005	0.005	0.000	0.000	0.000	0.000
59	A	276	ALA	0	0.007	0.015	27.999	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	277	PHE	0	0.020	-0.035	27.803	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	278	LYS	1	0.945	0.982	27.863	0.090	0.090	0.000	0.000	0.000	0.000
62	A	279	GLU	-1	-0.845	-0.932	26.179	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	280	LEU	0	0.013	0.002	23.256	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	281	VAL	0	-0.003	0.000	23.046	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	282	TYR	0	-0.002	0.002	23.235	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	283	VAL	0	-0.034	-0.025	18.538	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	284	LEU	0	0.012	-0.006	19.078	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	285	PHE	0	0.001	0.009	19.882	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	286	MET	0	-0.035	-0.014	18.043	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	287	VAL	0	-0.023	-0.006	14.624	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	288	LYS	1	0.908	0.944	15.541	0.268	0.268	0.000	0.000	0.000	0.000
72	A	289	ASP	-1	-0.779	-0.857	18.004	-0.318	-0.318	0.000	0.000	0.000	0.000
73	A	290	ALA	0	-0.111	-0.035	12.942	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	291	GLY	0	-0.029	-0.004	13.998	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	292	LEU	0	-0.053	-0.048	9.328	-0.106	-0.106	0.000	0.000	0.000	0.000
76	A	293	THR	0	0.055	0.026	13.068	0.062	0.062	0.000	0.000	0.000	0.000
77	A	294	PRO	0	-0.039	-0.017	13.864	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	295	ASP	-1	-0.733	-0.868	14.026	-0.417	-0.417	0.000	0.000	0.000	0.000
79	A	296	LEU	0	0.008	0.004	16.197	0.039	0.039	0.000	0.000	0.000	0.000
80	A	297	LEU	0	0.000	-0.009	15.157	0.035	0.035	0.000	0.000	0.000	0.000
81	A	298	SER	0	-0.029	-0.041	16.360	0.014	0.014	0.000	0.000	0.000	0.000
82	A	299	TYR	0	-0.002	-0.031	18.619	0.036	0.036	0.000	0.000	0.000	0.000
83	A	300	ALA	0	0.000	0.016	21.058	0.025	0.025	0.000	0.000	0.000	0.000
84	A	301	ALA	0	-0.007	-0.004	21.144	0.023	0.023	0.000	0.000	0.000	0.000
85	A	302	ALA	0	0.008	-0.006	22.846	0.018	0.018	0.000	0.000	0.000	0.000
86	A	303	LEU	0	0.031	-0.001	24.800	0.016	0.016	0.000	0.000	0.000	0.000
87	A	304	GLN	0	0.000	0.011	25.102	0.019	0.019	0.000	0.000	0.000	0.000
88	A	305	CYS	0	-0.037	0.022	26.905	0.016	0.016	0.000	0.000	0.000	0.000
89	A	306	MET	0	-0.034	-0.014	27.614	0.008	0.008	0.000	0.000	0.000	0.000
90	A	307	GLY	0	0.034	0.041	30.673	0.007	0.007	0.000	0.000	0.000	0.000
91	A	308	ARG	1	0.732	0.834	28.475	0.082	0.082	0.000	0.000	0.000	0.000
92	A	309	GLN	0	-0.024	-0.019	32.163	0.008	0.008	0.000	0.000	0.000	0.000
93	A	310	ASP	-1	-0.923	-0.940	34.667	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	311	GLN	0	0.001	0.006	31.980	0.005	0.005	0.000	0.000	0.000	0.000
95	A	312	ASP	-1	-0.776	-0.845	35.332	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	313	ALA	0	0.031	-0.008	35.305	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	314	GLY	0	0.046	0.033	35.496	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	315	THR	0	-0.082	-0.098	31.302	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	316	ILE	0	-0.011	0.001	30.951	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	317	GLU	-1	-0.795	-0.887	30.597	-0.126	-0.126	0.000	0.000	0.000	0.000
101	A	318	ARG	1	0.865	0.942	29.641	0.124	0.124	0.000	0.000	0.000	0.000
102	A	319	CYS	0	-0.071	-0.026	26.266	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	320	LEU	0	-0.003	-0.006	26.260	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	321	GLU	-1	-0.762	-0.861	27.325	-0.152	-0.152	0.000	0.000	0.000	0.000
105	A	322	GLN	0	-0.050	-0.017	22.318	0.004	0.004	0.000	0.000	0.000	0.000
106	A	323	MET	0	-0.066	-0.035	22.333	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	324	SER	0	-0.041	-0.046	23.067	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	325	GLN	0	-0.020	-0.005	24.814	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	326	GLU	-1	-0.827	-0.880	19.197	-0.356	-0.356	0.000	0.000	0.000	0.000
110	A	327	GLY	0	0.020	0.019	19.550	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	328	LEU	0	-0.056	-0.004	17.178	0.019	0.019	0.000	0.000	0.000	0.000
112	A	329	LYS	1	0.897	0.918	21.172	0.217	0.217	0.000	0.000	0.000	0.000
113	A	330	LEU	0	0.080	0.031	23.313	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	331	GLN	0	0.009	-0.011	25.458	0.001	0.001	0.000	0.000	0.000	0.000
115	A	332	ALA	0	0.012	0.025	20.457	0.007	0.007	0.000	0.000	0.000	0.000
116	A	333	LEU	0	0.002	0.008	21.044	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	334	PHE	0	-0.022	-0.028	22.005	0.003	0.003	0.000	0.000	0.000	0.000
118	A	335	THR	0	-0.048	-0.030	22.752	0.011	0.011	0.000	0.000	0.000	0.000
119	A	336	ALA	0	-0.020	0.002	17.249	0.011	0.011	0.000	0.000	0.000	0.000
120	A	337	VAL	0	-0.035	-0.004	17.336	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	338	LEU	0	-0.022	-0.009	16.980	0.024	0.024	0.000	0.000	0.000	0.000
122	A	339	LEU	0	-0.003	0.005	20.284	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	340	SER	0	0.005	-0.027	23.659	0.016	0.016	0.000	0.000	0.000	0.000
124	A	341	GLU	-1	-0.905	-0.969	26.842	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	342	GLU	-1	-0.785	-0.875	30.200	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	343	ASP	-1	-0.779	-0.806	25.465	-0.085	-0.085	0.000	0.000	0.000	0.000
127	A	344	ARG	1	0.888	0.930	26.402	0.031	0.031	0.000	0.000	0.000	0.000
128	A	345	ALA	0	0.048	0.029	28.548	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	346	THR	0	-0.026	-0.039	29.859	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	347	VAL	0	-0.024	-0.008	25.628	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	348	LEU	0	-0.024	-0.014	29.007	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	349	LYS	1	0.869	0.938	31.786	0.066	0.066	0.000	0.000	0.000	0.000
133	A	350	ALA	0	0.023	0.013	30.674	0.001	0.001	0.000	0.000	0.000	0.000
134	A	351	VAL	0	-0.006	-0.009	29.448	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	352	HIS	0	-0.015	-0.020	32.314	0.000	0.000	0.000	0.000	0.000	0.000
136	A	353	LYS	1	0.878	0.947	35.590	0.077	0.077	0.000	0.000	0.000	0.000
137	A	354	VAL	0	-0.017	-0.005	34.334	0.003	0.003	0.000	0.000	0.000	0.000
138	A	355	LYS	1	0.784	0.865	32.356	0.117	0.117	0.000	0.000	0.000	0.000
139	A	356	PRO	0	0.036	0.012	35.903	0.001	0.001	0.000	0.000	0.000	0.000
140	A	357	THR	0	0.006	0.003	38.516	0.003	0.003	0.000	0.000	0.000	0.000
141	A	358	PHE	0	-0.020	0.001	28.920	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	359	SER	0	0.020	0.008	34.107	0.006	0.006	0.000	0.000	0.000	0.000
143	A	360	LEU	0	-0.006	0.013	31.043	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	361	PRO	0	0.022	-0.005	28.962	0.004	0.004	0.000	0.000	0.000	0.000
145	A	362	PRO	0	0.017	0.027	32.284	0.003	0.003	0.000	0.000	0.000	0.000
146	A	363	GLN	0	-0.024	-0.036	31.351	0.006	0.006	0.000	0.000	0.000	0.000
147	A	364	LEU	0	0.023	0.019	31.935	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	365	PRO	0	0.008	0.013	34.595	0.004	0.004	0.000	0.000	0.000	0.000
149	A	366	PRO	0	0.044	0.029	35.013	0.000	0.000	0.000	0.000	0.000	0.000
150	A	367	PRO	0	-0.015	0.003	32.134	0.001	0.001	0.000	0.000	0.000	0.000
151	A	368	VAL	0	0.036	0.004	35.330	0.006	0.006	0.000	0.000	0.000	0.000
152	A	369	ASN	0	-0.022	-0.028	33.992	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	370	THR	0	0.038	0.019	36.208	0.000	0.000	0.000	0.000	0.000	0.000
154	A	371	SER	0	0.028	0.021	35.731	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	372	LYS	1	0.862	0.900	37.624	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	373	LEU	0	-0.014	0.004	38.998	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	374	LEU	0	0.027	0.000	36.272	0.002	0.002	0.000	0.000	0.000	0.000
158	A	375	ARG	1	0.895	0.956	40.050	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	376	ASP	-1	-0.744	-0.836	42.044	0.036	0.036	0.000	0.000	0.000	0.000
160	A	377	VAL	0	-0.031	-0.015	41.360	0.000	0.000	0.000	0.000	0.000	0.000
161	A	378	TYR	0	-0.064	-0.064	37.853	0.000	0.000	0.000	0.000	0.000	0.000
162	A	379	ALA	0	-0.022	0.004	42.437	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	380	LYS	1	1.032	1.013	42.816	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	381	ASP	-1	-0.888	-0.930	47.784	0.014	0.014	0.000	0.000	0.000	0.000
165	A	382	GLY	0	-0.041	-0.037	50.342	0.001	0.001	0.000	0.000	0.000	0.000
166	A	383	ARG	1	0.930	0.969	51.527	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	384	VAL	0	-0.030	-0.009	48.566	0.002	0.002	0.000	0.000	0.000	0.000
168	A	385	SER	0	0.002	-0.007	51.768	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	386	TYR	0	0.011	0.002	45.696	0.002	0.002	0.000	0.000	0.000	0.000
170	A	387	PRO	0	-0.044	0.004	48.655	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	388	LYS	1	0.845	0.921	49.802	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	389	LEU	0	-0.014	-0.001	47.994	0.001	0.001	0.000	0.000	0.000	0.000
173	A	390	HIS	0	0.061	0.018	52.140	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	391	LEU	0	-0.032	-0.008	51.554	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	392	PRO	0	0.047	0.042	53.664	0.000	0.000	0.000	0.000	0.000	0.000
176	A	393	LEU	0	0.038	-0.003	49.827	0.002	0.002	0.000	0.000	0.000	0.000
177	A	394	LYS	1	0.991	0.985	51.581	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	395	THR	0	0.024	0.016	52.925	0.000	0.000	0.000	0.000	0.000	0.000
179	A	396	LEU	0	0.036	0.018	48.665	0.003	0.003	0.000	0.000	0.000	0.000
180	A	397	GLN	0	-0.008	-0.004	48.061	0.002	0.002	0.000	0.000	0.000	0.000
181	A	398	CYS	0	-0.056	-0.037	48.371	0.001	0.001	0.000	0.000	0.000	0.000
182	A	399	LEU	0	-0.068	-0.028	48.424	0.001	0.001	0.000	0.000	0.000	0.000
183	A	400	PHE	0	0.060	0.018	40.928	0.003	0.003	0.000	0.000	0.000	0.000
184	A	401	GLU	-1	-0.746	-0.850	44.378	0.039	0.039	0.000	0.000	0.000	0.000
185	A	402	LYS	1	0.902	0.963	45.629	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	403	GLN	0	0.025	0.012	39.669	0.001	0.001	0.000	0.000	0.000	0.000
187	A	404	LEU	0	0.018	0.011	39.555	0.005	0.005	0.000	0.000	0.000	0.000
188	A	405	HIS	0	-0.027	-0.014	41.144	0.004	0.004	0.000	0.000	0.000	0.000
189	A	406	MET	0	0.010	0.013	41.566	0.004	0.004	0.000	0.000	0.000	0.000
190	A	407	GLU	-1	-0.667	-0.826	36.245	0.090	0.090	0.000	0.000	0.000	0.000
191	A	408	LEU	0	-0.006	0.003	37.699	0.004	0.004	0.000	0.000	0.000	0.000
192	A	409	ALA	0	-0.006	0.009	39.449	0.000	0.000	0.000	0.000	0.000	0.000
193	A	410	SER	0	-0.045	-0.018	36.026	0.004	0.004	0.000	0.000	0.000	0.000
194	A	411	ARG	1	0.770	0.863	37.829	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	412	VAL	0	0.008	0.009	40.664	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	413	CYS	0	-0.051	-0.020	43.594	0.003	0.003	0.000	0.000	0.000	0.000
197	A	414	VAL	0	0.000	0.005	46.141	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	415	VAL	0	0.019	0.003	48.672	0.001	0.001	0.000	0.000	0.000	0.000
199	A	416	SER	0	-0.018	-0.013	50.904	0.001	0.001	0.000	0.000	0.000	0.000
200	A	417	VAL	0	0.025	0.007	52.090	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	418	GLU	-1	-0.812	-0.876	53.168	0.071	0.071	0.000	0.000	0.000	0.000
202	A	419	LYS	1	0.804	0.924	53.858	-0.070	-0.070	0.000	0.000	0.000	0.000
203	A	420	PRO	0	0.022	0.016	58.410	0.000	0.000	0.000	0.000	0.000	0.000
204	A	421	THR	0	0.004	-0.029	60.387	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	422	LEU	0	0.033	0.026	58.210	0.001	0.001	0.000	0.000	0.000	0.000
206	A	423	PRO	0	0.046	0.035	62.097	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	424	SER	0	0.052	0.005	63.356	0.000	0.000	0.000	0.000	0.000	0.000
208	A	425	LYS	1	0.951	0.964	63.600	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	426	GLU	-1	-0.815	-0.885	60.014	0.058	0.058	0.000	0.000	0.000	0.000
210	A	427	VAL	0	0.030	0.021	58.228	0.001	0.001	0.000	0.000	0.000	0.000
211	A	428	LYS	1	0.924	0.955	58.757	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	429	HIS	0	-0.030	-0.016	59.791	0.000	0.000	0.000	0.000	0.000	0.000
213	A	430	ALA	0	0.045	0.034	55.846	0.001	0.001	0.000	0.000	0.000	0.000
214	A	431	ARG	1	0.892	0.926	54.975	-0.057	-0.057	0.000	0.000	0.000	0.000
215	A	432	LYS	1	0.967	0.993	54.990	-0.044	-0.044	0.000	0.000	0.000	0.000
216	A	433	THR	0	-0.007	0.006	53.712	0.000	0.000	0.000	0.000	0.000	0.000
217	A	434	LEU	0	0.020	0.007	48.727	0.001	0.001	0.000	0.000	0.000	0.000
218	A	435	LYS	1	0.806	0.889	50.541	-0.052	-0.052	0.000	0.000	0.000	0.000
219	A	436	THR	0	-0.002	-0.024	51.311	0.000	0.000	0.000	0.000	0.000	0.000
220	A	437	LEU	0	0.000	0.009	48.740	0.000	0.000	0.000	0.000	0.000	0.000
221	A	438	ARG	1	0.848	0.890	46.595	-0.076	-0.076	0.000	0.000	0.000	0.000
222	A	439	ASP	-1	-0.815	-0.884	46.760	0.057	0.057	0.000	0.000	0.000	0.000
223	A	440	GLN	0	-0.073	-0.034	47.616	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	441	TRP	0	0.002	-0.024	43.059	0.002	0.002	0.000	0.000	0.000	0.000
225	A	442	GLU	-1	-0.778	-0.849	42.400	0.065	0.065	0.000	0.000	0.000	0.000
226	A	443	LYS	1	0.944	0.965	42.405	-0.054	-0.054	0.000	0.000	0.000	0.000
227	A	444	ALA	0	-0.003	0.006	42.085	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	445	LEU	0	0.008	-0.001	37.021	0.003	0.003	0.000	0.000	0.000	0.000
229	A	446	CYS	0	-0.067	-0.031	37.920	0.001	0.001	0.000	0.000	0.000	0.000
230	A	447	ARG	1	0.846	0.925	38.906	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	448	ALA	0	0.091	0.046	36.333	0.000	0.000	0.000	0.000	0.000	0.000
232	A	449	LEU	0	0.018	0.008	32.014	0.006	0.006	0.000	0.000	0.000	0.000
233	A	450	ARG	1	0.910	0.933	33.481	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	451	GLU	-1	-0.831	-0.907	34.978	0.071	0.071	0.000	0.000	0.000	0.000
235	A	452	THR	0	-0.040	-0.030	29.691	0.004	0.004	0.000	0.000	0.000	0.000
236	A	453	LYS	1	0.797	0.869	29.981	-0.067	-0.067	0.000	0.000	0.000	0.000
237	A	454	ASN	0	0.010	0.009	30.426	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	455	ARG	1	0.902	0.970	27.350	-0.135	-0.135	0.000	0.000	0.000	0.000
239	A	456	LEU	0	-0.049	-0.018	25.309	0.000	0.000	0.000	0.000	0.000	0.000
240	A	457	GLU	-1	-0.870	-0.917	26.099	0.025	0.025	0.000	0.000	0.000	0.000
241	A	458	ARG	1	0.956	0.961	27.617	-0.053	-0.053	0.000	0.000	0.000	0.000
242	A	459	GLU	-1	-0.908	-0.971	24.142	0.128	0.128	0.000	0.000	0.000	0.000
243	A	460	VAL	0	-0.090	-0.042	22.402	0.003	0.003	0.000	0.000	0.000	0.000
244	A	461	TYR	0	0.014	0.024	24.395	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	462	GLU	-1	-0.848	-0.913	25.118	0.004	0.004	0.000	0.000	0.000	0.000
246	A	463	GLY	0	0.017	0.015	21.736	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	464	ARG	1	0.774	0.865	15.901	-0.193	-0.193	0.000	0.000	0.000	0.000
248	A	465	PHE	0	0.052	0.024	17.045	0.002	0.002	0.000	0.000	0.000	0.000
249	A	466	SER	0	0.014	-0.011	19.036	0.030	0.030	0.000	0.000	0.000	0.000
250	A	467	LEU	0	0.022	-0.011	20.619	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	468	TYR	0	0.047	0.022	23.045	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	469	PRO	0	0.055	0.034	22.425	0.001	0.001	0.000	0.000	0.000	0.000
253	A	470	PHE	0	0.051	0.003	18.725	0.004	0.004	0.000	0.000	0.000	0.000
254	A	471	LEU	0	-0.038	-0.013	24.870	0.000	0.000	0.000	0.000	0.000	0.000
255	A	472	CYS	0	-0.099	-0.047	27.721	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	473	LEU	0	-0.005	0.012	24.047	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	474	LEU	0	-0.062	-0.025	28.680	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	475	ASP	-1	-0.774	-0.887	31.999	0.060	0.060	0.000	0.000	0.000	0.000
259	A	476	GLU	-1	-0.761	-0.854	34.607	0.068	0.068	0.000	0.000	0.000	0.000
260	A	477	ARG	1	0.860	0.883	36.163	-0.053	-0.053	0.000	0.000	0.000	0.000
261	A	478	GLU	-1	-0.803	-0.882	35.637	0.088	0.088	0.000	0.000	0.000	0.000
262	A	479	VAL	0	0.019	0.016	32.288	0.007	0.007	0.000	0.000	0.000	0.000
263	A	480	VAL	0	0.001	-0.007	34.967	0.006	0.006	0.000	0.000	0.000	0.000
264	A	481	ARG	1	0.826	0.906	38.245	-0.066	-0.066	0.000	0.000	0.000	0.000
265	A	482	MET	0	-0.034	-0.006	31.430	0.003	0.003	0.000	0.000	0.000	0.000
266	A	483	LEU	0	0.006	0.000	33.109	0.006	0.006	0.000	0.000	0.000	0.000
267	A	484	LEU	0	-0.004	-0.011	36.856	0.002	0.002	0.000	0.000	0.000	0.000
268	A	485	GLN	0	-0.021	-0.020	37.822	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	486	VAL	0	0.007	0.000	34.651	0.002	0.002	0.000	0.000	0.000	0.000
270	A	487	LEU	0	-0.015	-0.009	38.027	0.002	0.002	0.000	0.000	0.000	0.000
271	A	488	GLN	0	-0.110	-0.043	40.453	0.001	0.001	0.000	0.000	0.000	0.000
272	A	489	ALA	0	0.031	0.022	39.847	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	490	LEU	0	-0.021	0.006	36.330	0.006	0.006	0.000	0.000	0.000	0.000
274	A	491	PRO	0	0.004	0.007	38.099	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	492	ALA	0	0.055	0.020	41.029	0.004	0.004	0.000	0.000	0.000	0.000
276	A	493	GLN	0	-0.006	-0.010	40.186	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	494	GLY	0	0.010	0.009	38.674	0.001	0.001	0.000	0.000	0.000	0.000
278	A	495	GLU	-1	-0.866	-0.954	32.717	0.201	0.201	0.000	0.000	0.000	0.000
279	A	496	SER	0	-0.021	-0.010	29.438	0.007	0.007	0.000	0.000	0.000	0.000
280	A	497	PHE	0	0.082	0.037	27.798	0.009	0.009	0.000	0.000	0.000	0.000
281	A	498	THR	0	-0.001	-0.010	24.216	0.004	0.004	0.000	0.000	0.000	0.000
282	A	499	THR	0	-0.075	-0.032	26.340	0.033	0.033	0.000	0.000	0.000	0.000
283	A	500	LEU	0	0.113	0.076	28.776	0.004	0.004	0.000	0.000	0.000	0.000
284	A	501	ALA	0	-0.027	-0.003	25.731	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	502	ARG	1	0.897	0.921	23.247	-0.359	-0.359	0.000	0.000	0.000	0.000
286	A	503	GLU	-1	-0.771	-0.860	25.859	0.184	0.184	0.000	0.000	0.000	0.000
287	A	504	LEU	0	0.020	0.015	29.197	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	505	SER	0	-0.023	-0.020	24.146	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	506	ALA	0	-0.018	-0.001	26.344	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	507	ARG	1	0.809	0.884	27.226	-0.165	-0.165	0.000	0.000	0.000	0.000
291	A	508	THR	0	0.009	-0.019	27.624	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	509	PHE	0	-0.008	-0.013	23.201	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	510	SER	0	-0.013	0.002	27.061	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	511	ARG	1	0.822	0.870	30.047	-0.127	-0.127	0.000	0.000	0.000	0.000
295	A	512	HIS	0	-0.047	-0.037	25.052	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	513	VAL	0	0.045	0.023	26.613	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	514	VAL	0	0.000	0.019	29.304	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	515	GLN	0	0.015	0.000	32.172	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	516	ARG	1	0.909	0.935	24.706	-0.038	-0.038	0.000	0.000	0.000	0.000
300	A	517	GLN	0	-0.030	-0.017	31.258	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	518	ARG	1	0.847	0.909	33.321	-0.063	-0.063	0.000	0.000	0.000	0.000
302	A	519	VAL	0	-0.046	-0.026	33.429	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	520	SER	0	0.000	-0.006	32.769	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	521	GLY	0	0.033	0.024	34.894	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	522	GLN	0	-0.007	-0.010	30.221	0.004	0.004	0.000	0.000	0.000	0.000
306	A	523	VAL	0	0.010	0.013	35.601	0.002	0.002	0.000	0.000	0.000	0.000
307	A	524	GLN	0	0.066	0.031	38.165	0.001	0.001	0.000	0.000	0.000	0.000
308	A	525	ALA	0	-0.004	0.015	37.006	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	526	LEU	0	0.023	0.013	36.568	0.000	0.000	0.000	0.000	0.000	0.000
310	A	527	GLN	0	-0.050	-0.053	38.780	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	528	ASN	0	-0.053	-0.037	42.248	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	529	HIS	0	-0.035	-0.007	37.906	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	530	TYR	0	0.009	-0.040	40.319	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	531	ARG	1	0.796	0.874	42.353	-0.030	-0.030	0.000	0.000	0.000	0.000
315	A	532	LYS	1	0.907	0.957	42.151	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	533	TYR	0	0.044	0.014	41.661	0.000	0.000	0.000	0.000	0.000	0.000
317	A	534	LEU	0	0.011	-0.009	44.103	0.001	0.001	0.000	0.000	0.000	0.000
318	A	535	CYS	0	-0.054	-0.013	46.958	0.001	0.001	0.000	0.000	0.000	0.000
319	A	536	LEU	0	0.044	0.042	44.881	0.000	0.000	0.000	0.000	0.000	0.000
320	A	537	LEU	0	-0.021	-0.003	44.569	0.000	0.000	0.000	0.000	0.000	0.000
321	A	538	ALA	0	-0.002	-0.001	48.789	0.001	0.001	0.000	0.000	0.000	0.000
322	A	539	SER	0	-0.029	-0.020	51.917	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	540	ASP	-1	-0.834	-0.906	55.238	0.026	0.026	0.000	0.000	0.000	0.000
324	A	541	ALA	0	-0.016	0.000	52.677	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	542	GLU	-1	-0.919	-0.961	53.296	0.019	0.019	0.000	0.000	0.000	0.000
326	A	543	VAL	0	-0.049	-0.031	47.999	0.000	0.000	0.000	0.000	0.000	0.000
327	A	544	PRO	0	0.003	0.000	48.405	0.000	0.000	0.000	0.000	0.000	0.000
328	A	545	GLU	-1	-0.905	-0.942	47.839	0.010	0.010	0.000	0.000	0.000	0.000
329	A	546	PRO	0	-0.033	-0.025	48.537	0.002	0.002	0.000	0.000	0.000	0.000
330	A	547	CYS	0	-0.067	-0.028	43.514	0.001	0.001	0.000	0.000	0.000	0.000
331	A	548	LEU	0	0.005	-0.011	40.704	0.002	0.002	0.000	0.000	0.000	0.000
332	A	549	PRO	0	0.031	-0.007	41.211	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	550	ARG	1	0.751	0.830	34.108	-0.048	-0.048	0.000	0.000	0.000	0.000
334	A	551	GLN	0	0.012	0.024	37.850	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	552	TYR	0	0.080	0.040	39.676	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	553	TRP	0	-0.013	-0.013	35.037	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	554	GLU	-1	-0.825	-0.895	34.292	0.035	0.035	0.000	0.000	0.000	0.000
338	A	555	GLU	-1	-0.863	-0.933	37.206	0.016	0.016	0.000	0.000	0.000	0.000
339	A	556	LEU	0	-0.047	-0.001	40.485	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	557	GLY	0	-0.025	-0.006	37.748	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	558	ALA	0	0.014	0.011	34.659	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	559	PRO	0	-0.025	-0.020	32.353	0.000	0.000	0.000	0.000	0.000	0.000
343	A	560	GLU	-1	-0.858	-0.904	29.207	0.035	0.035	0.000	0.000	0.000	0.000
344	A	561	ALA	0	-0.031	-0.006	28.745	0.006	0.006	0.000	0.000	0.000	0.000
345	A	562	LEU	0	0.005	-0.012	23.037	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	563	ARG	1	0.832	0.930	17.647	-0.111	-0.111	0.000	0.000	0.000	0.000
347	A	564	GLU	-1	-0.803	-0.874	21.893	0.061	0.061	0.000	0.000	0.000	0.000
348	A	565	GLN	0	0.004	0.011	16.418	0.034	0.034	0.000	0.000	0.000	0.000
349	A	566	PRO	0	0.004	0.012	18.533	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	567	TRP	0	0.046	0.012	17.656	0.034	0.034	0.000	0.000	0.000	0.000
351	A	568	PRO	0	0.027	0.016	13.416	0.050	0.050	0.000	0.000	0.000	0.000
352	A	569	LEU	0	0.057	0.019	15.378	-0.032	-0.032	0.000	0.000	0.000	0.000
353	A	570	PRO	0	-0.026	-0.003	13.272	-0.056	-0.056	0.000	0.000	0.000	0.000
354	A	571	VAL	0	0.054	0.028	16.389	-0.055	-0.055	0.000	0.000	0.000	0.000
355	A	572	GLN	0	-0.037	-0.016	18.698	-0.043	-0.043	0.000	0.000	0.000	0.000
356	A	573	MET	0	-0.025	0.001	19.851	-0.040	-0.040	0.000	0.000	0.000	0.000
357	A	574	GLU	-1	-0.879	-0.935	17.375	0.457	0.457	0.000	0.000	0.000	0.000
358	A	575	LEU	0	0.035	0.018	21.841	-0.031	-0.031	0.000	0.000	0.000	0.000
359	A	576	GLY	0	0.046	0.027	24.205	-0.022	-0.022	0.000	0.000	0.000	0.000
360	A	577	LYS	1	0.911	0.944	21.865	-0.421	-0.421	0.000	0.000	0.000	0.000
361	A	578	LEU	0	-0.014	0.011	25.912	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	579	LEU	0	0.009	0.001	27.742	-0.017	-0.017	0.000	0.000	0.000	0.000
363	A	580	ALA	0	0.013	0.006	29.691	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	581	GLU	-1	-0.852	-0.928	30.212	0.176	0.176	0.000	0.000	0.000	0.000
365	A	582	MET	0	-0.015	0.011	31.778	-0.013	-0.013	0.000	0.000	0.000	0.000
366	A	583	LEU	0	0.011	0.009	33.611	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	584	VAL	0	-0.045	-0.005	34.854	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	585	GLN	0	-0.031	-0.016	32.399	-0.014	-0.014	0.000	0.000	0.000	0.000
369	A	586	ALA	0	-0.001	0.019	37.410	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	587	THR	0	-0.051	-0.039	39.525	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	588	GLN	0	-0.012	-0.009	41.739	0.000	0.000	0.000	0.000	0.000	0.000
372	A	589	MET	0	0.014	0.009	44.786	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	590	PRO	0	0.041	0.019	48.304	0.002	0.002	0.000	0.000	0.000	0.000
374	A	591	CYS	0	-0.018	0.015	49.921	0.001	0.001	0.000	0.000	0.000	0.000
375	A	592	SER	0	-0.056	-0.022	51.548	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	593	LEU	0	0.013	0.016	54.105	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	594	ASP	-1	-0.770	-0.880	55.550	0.050	0.050	0.000	0.000	0.000	0.000
378	A	595	LYS	1	0.896	0.950	57.888	-0.056	-0.056	0.000	0.000	0.000	0.000
379	A	596	PRO	0	0.012	0.016	61.352	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	597	HIS	0	-0.037	-0.021	61.584	0.000	0.000	0.000	0.000	0.000	0.000
381	A	598	ARG	1	0.969	0.983	60.276	-0.046	-0.046	0.000	0.000	0.000	0.000
382	A	599	SER	0	-0.031	-0.026	55.673	0.000	0.000	0.000	0.000	0.000	0.000
383	A	600	SER	0	0.024	0.004	54.702	0.002	0.002	0.000	0.000	0.000	0.000
384	A	601	ARG	1	0.958	0.970	50.329	-0.075	-0.075	0.000	0.000	0.000	0.000
385	A	602	LEU	0	0.034	0.016	47.600	0.002	0.002	0.000	0.000	0.000	0.000
386	A	603	VAL	0	-0.039	-0.025	45.911	0.001	0.001	0.000	0.000	0.000	0.000
387	A	604	PRO	0	0.065	0.030	40.803	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	605	VAL	0	-0.017	-0.005	42.544	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	606	LEU	0	-0.009	0.003	37.607	0.002	0.002	0.000	0.000	0.000	0.000
390	A	607	TYR	0	-0.011	-0.014	38.601	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	608	HIS	0	-0.014	-0.024	31.716	0.008	0.008	0.000	0.000	0.000	0.000
392	A	609	VAL	0	-0.035	-0.012	36.248	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	610	TYR	0	0.044	0.013	30.256	0.019	0.019	0.000	0.000	0.000	0.000
394	A	611	SER	0	-0.013	0.000	34.033	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	612	PHE	0	0.092	0.010	34.158	0.013	0.013	0.000	0.000	0.000	0.000
396	A	613	ARG	1	0.927	0.975	35.528	-0.171	-0.171	0.000	0.000	0.000	0.000
397	A	614	ASN	0	-0.079	-0.047	29.311	-0.011	-0.011	0.000	0.000	0.000	0.000
398	A	615	VAL	0	0.012	0.029	31.552	0.014	0.014	0.000	0.000	0.000	0.000
399	A	616	GLN	0	0.042	0.020	24.552	-0.016	-0.016	0.000	0.000	0.000	0.000
400	A	617	GLN	0	-0.035	-0.008	28.402	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	618	ILE	0	-0.012	0.002	28.115	0.020	0.020	0.000	0.000	0.000	0.000
402	A	619	GLY	0	0.049	0.019	29.665	-0.020	-0.020	0.000	0.000	0.000	0.000
403	A	620	ILE	0	-0.082	-0.044	31.368	0.011	0.011	0.000	0.000	0.000	0.000
404	A	621	LEU	0	0.046	0.036	33.871	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	622	LYS	1	0.854	0.921	35.642	-0.128	-0.128	0.000	0.000	0.000	0.000
406	A	623	PRO	0	0.055	0.039	39.395	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	624	HIS	0	0.054	0.023	42.364	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	625	PRO	0	0.025	-0.005	45.265	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	626	ALA	0	-0.001	0.000	48.372	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	627	TYR	0	-0.025	-0.042	43.799	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	628	VAL	0	0.000	0.003	46.053	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	629	GLN	0	0.057	0.029	48.548	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	630	LEU	0	-0.043	-0.008	50.457	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	631	LEU	0	0.011	-0.005	46.457	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	632	GLU	-1	-0.931	-0.967	50.828	0.082	0.082	0.000	0.000	0.000	0.000
416	A	633	LYS	1	0.854	0.912	52.989	-0.065	-0.065	0.000	0.000	0.000	0.000
417	A	634	ALA	0	-0.015	-0.004	52.981	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	635	ALA	0	0.045	0.025	54.543	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	636	GLU	-1	-0.790	-0.857	48.948	0.076	0.076	0.000	0.000	0.000	0.000
420	A	637	PRO	0	-0.017	-0.005	52.810	0.001	0.001	0.000	0.000	0.000	0.000
421	A	638	THR	0	0.000	0.007	49.254	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	639	LEU	0	-0.005	0.007	45.819	0.003	0.003	0.000	0.000	0.000	0.000
423	A	640	THR	0	0.003	-0.014	41.706	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	641	PHE	0	-0.006	0.011	40.267	0.005	0.005	0.000	0.000	0.000	0.000
425	A	642	GLU	-1	-0.717	-0.824	34.592	0.121	0.121	0.000	0.000	0.000	0.000
426	A	643	ALA	0	-0.028	-0.020	37.525	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	644	VAL	0	0.027	0.011	33.139	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	645	ASP	-1	-0.849	-0.914	36.373	0.137	0.137	0.000	0.000	0.000	0.000
429	A	646	VAL	0	-0.034	-0.024	38.165	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	647	PRO	0	0.000	-0.011	40.580	0.001	0.001	0.000	0.000	0.000	0.000
431	A	648	MET	0	-0.051	0.024	39.002	0.000	0.000	0.000	0.000	0.000	0.000
432	A	649	LEU	0	0.017	-0.014	42.749	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	650	CYS	0	-0.040	-0.011	42.796	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	651	PRO	0	0.025	0.026	43.540	0.004	0.004	0.000	0.000	0.000	0.000
435	A	652	PRO	0	0.001	0.006	38.379	0.000	0.000	0.000	0.000	0.000	0.000
436	A	653	LEU	0	-0.015	0.013	34.439	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	654	PRO	0	-0.022	-0.015	36.547	0.007	0.007	0.000	0.000	0.000	0.000
438	A	655	TRP	0	-0.068	-0.034	29.050	0.004	0.004	0.000	0.000	0.000	0.000
439	A	656	THR	0	0.019	-0.003	31.606	0.001	0.001	0.000	0.000	0.000	0.000
440	A	657	SER	0	0.018	-0.001	26.539	0.000	0.000	0.000	0.000	0.000	0.000
441	A	658	PRO	0	-0.036	-0.047	23.889	0.007	0.007	0.000	0.000	0.000	0.000
442	A	659	HIS	0	-0.082	-0.069	23.531	0.010	0.010	0.000	0.000	0.000	0.000
443	A	660	SER	0	0.024	0.030	26.075	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	661	GLY	0	0.070	0.022	29.632	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	662	ALA	0	-0.053	-0.015	32.768	0.007	0.007	0.000	0.000	0.000	0.000
446	A	663	PHE	0	0.021	-0.005	33.922	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	664	LEU	0	-0.025	-0.014	34.883	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	665	LEU	0	-0.023	-0.009	33.980	-0.005	-0.005	0.000	0.000	0.000	0.000
449	A	666	SER	0	-0.026	-0.030	32.203	0.004	0.004	0.000	0.000	0.000	0.000
450	A	667	PRO	0	-0.014	0.002	26.896	0.001	0.001	0.000	0.000	0.000	0.000
451	A	668	THR	0	-0.008	-0.012	28.806	0.013	0.013	0.000	0.000	0.000	0.000
452	A	669	LYS	1	0.835	0.919	22.363	-0.289	-0.289	0.000	0.000	0.000	0.000
453	A	670	LEU	0	0.074	0.060	26.668	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	671	MET	0	-0.030	0.018	25.621	0.006	0.006	0.000	0.000	0.000	0.000
455	A	672	ARG	1	0.896	0.935	26.054	-0.137	-0.137	0.000	0.000	0.000	0.000
456	A	673	THR	0	-0.027	-0.021	23.922	0.010	0.010	0.000	0.000	0.000	0.000
457	A	674	VAL	0	0.034	0.017	22.225	0.013	0.013	0.000	0.000	0.000	0.000
458	A	675	GLU	-1	-0.780	-0.889	20.877	0.451	0.451	0.000	0.000	0.000	0.000
459	A	676	GLY	0	0.014	-0.010	17.636	-0.028	-0.028	0.000	0.000	0.000	0.000
460	A	677	ALA	0	-0.011	0.000	18.608	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	678	THR	0	-0.001	-0.004	13.146	-0.066	-0.066	0.000	0.000	0.000	0.000
462	A	679	GLN	0	0.021	0.010	15.115	-0.027	-0.027	0.000	0.000	0.000	0.000
463	A	680	HIS	0	0.027	0.020	17.231	-0.047	-0.047	0.000	0.000	0.000	0.000
464	A	681	GLN	0	-0.023	-0.013	18.083	-0.040	-0.040	0.000	0.000	0.000	0.000
465	A	682	GLU	-1	-0.822	-0.910	14.004	0.531	0.531	0.000	0.000	0.000	0.000
466	A	683	LEU	0	0.027	0.016	17.713	-0.046	-0.046	0.000	0.000	0.000	0.000
467	A	684	LEU	0	-0.036	-0.025	20.048	-0.031	-0.031	0.000	0.000	0.000	0.000
468	A	685	GLU	-1	-0.787	-0.882	19.520	0.102	0.102	0.000	0.000	0.000	0.000
469	A	686	THR	0	-0.061	-0.026	18.171	-0.022	-0.022	0.000	0.000	0.000	0.000
470	A	687	CYS	0	-0.105	-0.032	20.386	-0.020	-0.020	0.000	0.000	0.000	0.000
471	A	688	PRO	0	0.058	0.011	23.946	-0.007	-0.007	0.000	0.000	0.000	0.000
472	A	689	PRO	0	0.086	0.038	25.966	0.007	0.007	0.000	0.000	0.000	0.000
473	A	690	THR	0	0.013	0.010	28.221	0.007	0.007	0.000	0.000	0.000	0.000
474	A	691	ALA	0	-0.062	-0.021	28.506	0.001	0.001	0.000	0.000	0.000	0.000
475	A	692	LEU	0	0.031	0.008	26.087	0.009	0.009	0.000	0.000	0.000	0.000
476	A	693	HIS	0	-0.010	0.009	30.635	0.008	0.008	0.000	0.000	0.000	0.000
477	A	694	GLY	0	0.051	0.032	33.993	0.001	0.001	0.000	0.000	0.000	0.000
478	A	695	ALA	0	0.021	-0.007	32.117	0.001	0.001	0.000	0.000	0.000	0.000
479	A	696	LEU	0	-0.013	0.001	29.855	0.004	0.004	0.000	0.000	0.000	0.000
480	A	697	ASP	-1	-0.724	-0.827	33.870	0.053	0.053	0.000	0.000	0.000	0.000
481	A	698	ALA	0	0.000	0.000	37.331	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	699	LEU	0	-0.032	-0.021	32.591	0.001	0.001	0.000	0.000	0.000	0.000
483	A	700	THR	0	-0.007	-0.009	36.540	0.000	0.000	0.000	0.000	0.000	0.000
484	A	701	GLN	0	-0.029	-0.016	38.559	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	702	LEU	0	-0.029	-0.025	38.894	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	703	GLY	0	-0.053	-0.017	39.794	0.001	0.001	0.000	0.000	0.000	0.000
487	A	704	ASN	0	-0.002	-0.034	40.640	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	705	CYS	0	-0.010	0.010	43.663	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	706	ALA	0	0.001	0.018	46.055	0.003	0.003	0.000	0.000	0.000	0.000
490	A	707	TRP	0	-0.023	-0.022	45.503	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	708	ARG	1	0.870	0.914	49.878	-0.048	-0.048	0.000	0.000	0.000	0.000
492	A	709	VAL	0	0.002	-0.001	51.480	0.002	0.002	0.000	0.000	0.000	0.000
493	A	710	ASN	0	-0.019	0.000	53.690	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	711	GLY	0	0.035	0.009	56.758	0.001	0.001	0.000	0.000	0.000	0.000
495	A	712	ARG	1	0.940	0.956	58.944	-0.042	-0.042	0.000	0.000	0.000	0.000
496	A	713	VAL	0	0.015	0.009	56.207	0.000	0.000	0.000	0.000	0.000	0.000
497	A	714	LEU	0	-0.002	-0.009	54.152	0.002	0.002	0.000	0.000	0.000	0.000
498	A	715	ASP	-1	-0.817	-0.882	57.192	0.051	0.051	0.000	0.000	0.000	0.000
499	A	716	LEU	0	-0.018	-0.001	60.617	0.000	0.000	0.000	0.000	0.000	0.000
500	A	717	VAL	0	-0.010	-0.010	54.728	0.001	0.001	0.000	0.000	0.000	0.000
501	A	718	LEU	0	-0.013	-0.016	55.136	0.002	0.002	0.000	0.000	0.000	0.000
502	A	719	GLN	0	0.008	0.003	58.464	0.000	0.000	0.000	0.000	0.000	0.000
503	A	720	LEU	0	-0.005	0.009	59.692	0.000	0.000	0.000	0.000	0.000	0.000
504	A	721	PHE	0	-0.020	-0.015	52.474	0.001	0.001	0.000	0.000	0.000	0.000
505	A	722	GLN	0	-0.046	-0.028	57.851	0.000	0.000	0.000	0.000	0.000	0.000
506	A	723	ALA	0	0.032	0.026	59.852	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	724	LYS	1	0.802	0.872	60.438	-0.054	-0.054	0.000	0.000	0.000	0.000
508	A	725	GLY	0	0.018	0.008	58.208	0.002	0.002	0.000	0.000	0.000	0.000
509	A	726	CYS	0	-0.035	-0.017	57.979	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	727	PRO	0	0.009	0.004	55.684	0.001	0.001	0.000	0.000	0.000	0.000
511	A	728	GLN	0	0.030	0.005	56.192	0.003	0.003	0.000	0.000	0.000	0.000
512	A	729	LEU	0	0.040	0.034	57.881	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	730	GLY	0	-0.007	0.001	53.719	0.001	0.001	0.000	0.000	0.000	0.000
514	A	731	VAL	0	-0.015	-0.003	53.104	0.003	0.003	0.000	0.000	0.000	0.000
515	A	732	PRO	0	-0.037	-0.025	50.760	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	733	ALA	0	0.068	0.043	53.852	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	734	PRO	0	0.002	0.021	54.776	0.004	0.004	0.000	0.000	0.000	0.000
518	A	735	PRO	0	0.014	-0.019	53.953	0.000	0.000	0.000	0.000	0.000	0.000
519	A	736	SER	0	-0.041	-0.023	55.832	0.000	0.000	0.000	0.000	0.000	0.000
520	A	737	GLU	-1	-0.791	-0.869	58.612	0.057	0.057	0.000	0.000	0.000	0.000
521	A	738	ALA	0	-0.044	-0.017	55.882	0.001	0.001	0.000	0.000	0.000	0.000
522	A	739	PRO	0	-0.015	-0.004	56.040	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	740	GLN	0	-0.005	-0.012	58.179	0.002	0.002	0.000	0.000	0.000	0.000
524	A	741	PRO	0	-0.002	-0.004	59.344	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	742	PRO	0	-0.011	0.021	61.797	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	743	GLU	-1	-0.862	-0.934	65.657	0.054	0.054	0.000	0.000	0.000	0.000
527	A	744	ALA	0	-0.056	-0.044	63.252	0.002	0.002	0.000	0.000	0.000	0.000
528	A	745	HIS	0	-0.047	-0.032	60.349	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	746	LEU	0	0.045	0.025	64.615	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	747	PRO	0	-0.068	-0.013	65.025	0.000	0.000	0.000	0.000	0.000	0.000
531	A	748	HIS	0	0.082	0.014	64.777	0.000	0.000	0.000	0.000	0.000	0.000
532	A	749	SER	0	0.024	0.025	68.124	0.002	0.002	0.000	0.000	0.000	0.000
533	A	750	ALA	0	0.088	0.056	69.599	0.000	0.000	0.000	0.000	0.000	0.000
534	A	751	ALA	0	0.059	0.011	66.854	0.001	0.001	0.000	0.000	0.000	0.000
535	A	752	PRO	0	0.009	0.011	62.960	0.002	0.002	0.000	0.000	0.000	0.000
536	A	753	ALA	0	0.049	0.014	62.018	0.002	0.002	0.000	0.000	0.000	0.000
537	A	754	ARG	1	0.908	0.930	62.115	-0.053	-0.053	0.000	0.000	0.000	0.000
538	A	755	LYS	1	0.849	0.919	61.397	-0.055	-0.055	0.000	0.000	0.000	0.000
539	A	756	ALA	0	-0.005	-0.007	57.989	0.002	0.002	0.000	0.000	0.000	0.000
540	A	757	GLU	-1	-0.839	-0.895	58.143	0.063	0.063	0.000	0.000	0.000	0.000
541	A	758	LEU	0	0.106	0.069	59.497	0.002	0.002	0.000	0.000	0.000	0.000
542	A	759	ARG	1	0.940	0.968	52.005	-0.082	-0.082	0.000	0.000	0.000	0.000
543	A	760	ARG	1	0.844	0.911	54.847	-0.067	-0.067	0.000	0.000	0.000	0.000
544	A	761	GLU	-1	-0.871	-0.932	55.350	0.067	0.067	0.000	0.000	0.000	0.000
545	A	762	LEU	0	0.044	0.021	55.422	0.002	0.002	0.000	0.000	0.000	0.000
546	A	763	ALA	0	-0.017	-0.001	51.237	0.003	0.003	0.000	0.000	0.000	0.000
547	A	764	HIS	0	-0.004	-0.003	51.621	0.007	0.007	0.000	0.000	0.000	0.000
548	A	765	CYS	0	0.024	0.017	53.381	0.001	0.001	0.000	0.000	0.000	0.000
549	A	766	GLN	0	0.034	0.001	50.816	0.001	0.001	0.000	0.000	0.000	0.000
550	A	767	LYS	1	0.762	0.878	47.672	-0.097	-0.097	0.000	0.000	0.000	0.000
551	A	768	VAL	0	0.052	0.027	49.582	0.003	0.003	0.000	0.000	0.000	0.000
552	A	769	ALA	0	0.060	0.036	51.780	0.001	0.001	0.000	0.000	0.000	0.000
553	A	770	ARG	1	0.844	0.899	45.838	-0.107	-0.107	0.000	0.000	0.000	0.000
554	A	771	GLU	-1	-0.852	-0.887	46.759	0.108	0.108	0.000	0.000	0.000	0.000
555	A	772	MET	0	0.003	0.005	48.336	0.001	0.001	0.000	0.000	0.000	0.000
556	A	773	HIS	0	0.034	0.022	47.706	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	774	SER	0	-0.057	-0.044	44.627	0.004	0.004	0.000	0.000	0.000	0.000
558	A	775	LEU	0	-0.032	-0.016	46.177	0.002	0.002	0.000	0.000	0.000	0.000
559	A	776	ARG	1	0.775	0.861	48.221	-0.074	-0.074	0.000	0.000	0.000	0.000
560	A	777	ALA	0	0.005	0.002	45.783	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	778	GLU	-1	-0.861	-0.899	44.099	0.100	0.100	0.000	0.000	0.000	0.000
562	A	779	ALA	0	0.042	0.011	45.806	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	780	LEU	0	0.008	0.026	48.796	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	781	TYR	0	-0.023	-0.005	43.845	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	782	ARG	1	0.850	0.898	46.074	-0.094	-0.094	0.000	0.000	0.000	0.000
566	A	783	LEU	0	0.015	0.006	47.130	-0.003	-0.003	0.000	0.000	0.000	0.000
567	A	784	SER	0	-0.014	-0.020	48.666	-0.005	-0.005	0.000	0.000	0.000	0.000
568	A	785	LEU	0	-0.047	-0.024	43.491	-0.003	-0.003	0.000	0.000	0.000	0.000
569	A	786	ALA	0	0.018	0.020	48.021	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	787	GLN	0	0.064	0.034	50.721	-0.004	-0.004	0.000	0.000	0.000	0.000
571	A	788	HIS	0	-0.040	-0.022	47.100	-0.005	-0.005	0.000	0.000	0.000	0.000
572	A	789	LEU	0	-0.034	-0.027	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	790	ARG	1	0.808	0.881	51.235	-0.053	-0.053	0.000	0.000	0.000	0.000
574	A	791	ASP	-1	-0.897	-0.943	54.927	0.048	0.048	0.000	0.000	0.000	0.000
575	A	792	ARG	1	0.796	0.891	50.195	-0.060	-0.060	0.000	0.000	0.000	0.000
576	A	793	VAL	0	-0.004	0.006	50.106	0.000	0.000	0.000	0.000	0.000	0.000
577	A	794	PHE	0	-0.022	-0.004	46.322	0.001	0.001	0.000	0.000	0.000	0.000
578	A	795	TRP	0	0.015	0.015	43.246	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	796	LEU	0	-0.002	0.004	41.605	0.005	0.005	0.000	0.000	0.000	0.000
580	A	797	PRO	0	0.059	0.043	36.761	0.000	0.000	0.000	0.000	0.000	0.000
581	A	798	HIS	0	0.006	-0.011	36.688	0.008	0.008	0.000	0.000	0.000	0.000
582	A	799	ASN	0	-0.007	-0.012	30.092	0.010	0.010	0.000	0.000	0.000	0.000
583	A	800	MET	0	0.054	0.038	29.605	-0.009	-0.009	0.000	0.000	0.000	0.000
584	A	801	ASP	-1	-0.859	-0.891	29.016	0.199	0.199	0.000	0.000	0.000	0.000
585	A	802	PHE	0	0.005	-0.035	25.543	-0.008	-0.008	0.000	0.000	0.000	0.000
586	A	803	ARG	1	0.826	0.900	27.244	-0.193	-0.193	0.000	0.000	0.000	0.000
587	A	804	GLY	0	0.027	0.014	30.402	-0.012	-0.012	0.000	0.000	0.000	0.000
588	A	805	ARG	1	0.761	0.834	32.117	-0.124	-0.124	0.000	0.000	0.000	0.000
589	A	806	THR	0	0.023	0.014	33.710	0.010	0.010	0.000	0.000	0.000	0.000
590	A	807	TYR	0	-0.068	-0.063	33.093	-0.003	-0.003	0.000	0.000	0.000	0.000
591	A	808	PRO	0	0.087	0.052	35.868	0.003	0.003	0.000	0.000	0.000	0.000
592	A	809	CYS	0	-0.077	-0.018	34.350	0.012	0.012	0.000	0.000	0.000	0.000
593	A	810	PRO	0	0.060	0.040	35.818	0.008	0.008	0.000	0.000	0.000	0.000
594	A	811	PRO	0	-0.048	-0.010	36.572	-0.003	-0.003	0.000	0.000	0.000	0.000
595	A	812	HIS	0	-0.061	-0.049	38.607	-0.005	-0.005	0.000	0.000	0.000	0.000
596	A	813	PHE	0	0.001	-0.005	42.052	-0.004	-0.004	0.000	0.000	0.000	0.000
597	A	814	ASN	0	-0.029	-0.023	40.759	-0.003	-0.003	0.000	0.000	0.000	0.000
598	A	815	HIS	0	0.050	0.011	42.168	0.000	0.000	0.000	0.000	0.000	0.000
599	A	816	LEU	0	-0.002	0.000	39.235	0.000	0.000	0.000	0.000	0.000	0.000
600	A	817	GLY	0	0.006	0.020	43.530	0.002	0.002	0.000	0.000	0.000	0.000
601	A	818	SER	0	0.005	-0.008	45.055	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	819	ASP	-1	-0.702	-0.845	48.260	0.066	0.066	0.000	0.000	0.000	0.000
603	A	820	VAL	0	0.041	0.025	51.508	-0.002	-0.002	0.000	0.000	0.000	0.000
604	A	821	ALA	0	-0.033	-0.020	47.505	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	822	ARG	1	0.830	0.915	45.767	-0.088	-0.088	0.000	0.000	0.000	0.000
606	A	823	ALA	0	0.023	0.018	50.639	-0.002	-0.002	0.000	0.000	0.000	0.000
607	A	824	LEU	0	-0.022	0.002	51.344	-0.002	-0.002	0.000	0.000	0.000	0.000
608	A	825	LEU	0	-0.070	-0.015	47.432	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	826	GLU	-1	-0.794	-0.873	51.777	0.050	0.050	0.000	0.000	0.000	0.000
610	A	827	PHE	0	0.006	0.001	49.232	0.002	0.002	0.000	0.000	0.000	0.000
611	A	828	ALA	0	-0.006	-0.008	51.966	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	829	GLN	0	-0.060	-0.029	52.760	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	830	GLY	0	0.046	0.013	55.065	0.002	0.002	0.000	0.000	0.000	0.000
614	A	831	ARG	1	0.743	0.831	55.255	-0.039	-0.039	0.000	0.000	0.000	0.000
615	A	832	PRO	0	0.019	0.021	59.540	0.001	0.001	0.000	0.000	0.000	0.000
616	A	833	LEU	0	-0.033	-0.010	61.922	0.001	0.001	0.000	0.000	0.000	0.000
617	A	834	GLY	0	0.031	0.012	63.768	0.000	0.000	0.000	0.000	0.000	0.000
618	A	835	PRO	0	-0.019	-0.026	65.719	0.000	0.000	0.000	0.000	0.000	0.000
619	A	836	HIS	0	0.029	0.015	63.896	0.000	0.000	0.000	0.000	0.000	0.000
620	A	837	GLY	0	0.023	0.013	62.275	0.001	0.001	0.000	0.000	0.000	0.000
621	A	838	LEU	0	0.037	0.017	63.012	0.002	0.002	0.000	0.000	0.000	0.000
622	A	839	ASP	-1	-0.743	-0.878	65.486	0.035	0.035	0.000	0.000	0.000	0.000
623	A	840	TRP	0	-0.033	-0.033	58.785	0.002	0.002	0.000	0.000	0.000	0.000
624	A	841	LEU	0	-0.022	-0.010	60.058	0.002	0.002	0.000	0.000	0.000	0.000
625	A	842	LYS	1	0.804	0.893	62.125	-0.032	-0.032	0.000	0.000	0.000	0.000
626	A	843	ILE	0	-0.009	-0.009	60.193	0.001	0.001	0.000	0.000	0.000	0.000
627	A	844	HIS	0	-0.042	-0.018	55.582	0.004	0.004	0.000	0.000	0.000	0.000
628	A	845	LEU	0	0.056	0.017	59.106	0.002	0.002	0.000	0.000	0.000	0.000
629	A	846	VAL	0	0.035	0.024	61.246	0.002	0.002	0.000	0.000	0.000	0.000
630	A	847	ASN	0	-0.024	-0.004	57.259	0.000	0.000	0.000	0.000	0.000	0.000
631	A	848	LEU	0	-0.052	-0.015	54.851	0.002	0.002	0.000	0.000	0.000	0.000
632	A	849	THR	0	0.022	-0.001	58.113	0.001	0.001	0.000	0.000	0.000	0.000
633	A	850	GLY	0	-0.070	-0.051	59.337	0.001	0.001	0.000	0.000	0.000	0.000
634	A	851	LEU	0	0.057	0.014	59.981	0.000	0.000	0.000	0.000	0.000	0.000
635	A	852	LYS	1	0.919	0.965	62.624	-0.041	-0.041	0.000	0.000	0.000	0.000
636	A	853	LYS	1	0.831	0.947	55.842	-0.062	-0.062	0.000	0.000	0.000	0.000
637	A	854	ARG	1	0.856	0.916	59.288	-0.048	-0.048	0.000	0.000	0.000	0.000
638	A	855	GLU	-1	-0.771	-0.862	61.768	0.037	0.037	0.000	0.000	0.000	0.000
639	A	856	PRO	0	0.043	0.018	63.058	0.002	0.002	0.000	0.000	0.000	0.000
640	A	857	LEU	0	0.025	0.002	59.841	0.000	0.000	0.000	0.000	0.000	0.000
641	A	858	ARG	1	0.879	0.895	63.956	-0.033	-0.033	0.000	0.000	0.000	0.000
642	A	859	LYS	1	0.914	0.951	67.336	-0.037	-0.037	0.000	0.000	0.000	0.000
643	A	860	ARG	1	0.790	0.890	58.489	-0.048	-0.048	0.000	0.000	0.000	0.000
644	A	861	LEU	0	0.014	0.011	65.681	0.001	0.001	0.000	0.000	0.000	0.000
645	A	862	ALA	0	0.030	0.013	67.301	0.000	0.000	0.000	0.000	0.000	0.000
646	A	863	PHE	0	0.012	-0.010	66.230	0.000	0.000	0.000	0.000	0.000	0.000
647	A	864	ALA	0	-0.003	-0.010	66.684	0.000	0.000	0.000	0.000	0.000	0.000
648	A	865	GLU	-1	-0.807	-0.894	68.585	0.033	0.033	0.000	0.000	0.000	0.000
649	A	866	GLU	-1	-0.947	-0.979	72.206	0.034	0.034	0.000	0.000	0.000	0.000
650	A	867	VAL	0	-0.027	-0.006	68.393	0.000	0.000	0.000	0.000	0.000	0.000
651	A	868	MET	0	0.020	0.021	69.551	0.001	0.001	0.000	0.000	0.000	0.000
652	A	869	ASP	-1	-0.884	-0.941	71.964	0.032	0.032	0.000	0.000	0.000	0.000
653	A	870	ASP	-1	-0.847	-0.931	70.469	0.038	0.038	0.000	0.000	0.000	0.000
654	A	871	ILE	0	-0.029	0.000	66.769	0.002	0.002	0.000	0.000	0.000	0.000
655	A	872	LEU	0	0.019	0.005	68.381	0.001	0.001	0.000	0.000	0.000	0.000
656	A	873	ASP	-1	-0.782	-0.874	70.721	0.037	0.037	0.000	0.000	0.000	0.000
657	A	874	SER	0	-0.038	-0.038	66.174	0.001	0.001	0.000	0.000	0.000	0.000
658	A	875	ALA	0	-0.015	-0.001	66.331	0.001	0.001	0.000	0.000	0.000	0.000
659	A	876	ASP	-1	-0.803	-0.859	67.391	0.037	0.037	0.000	0.000	0.000	0.000
660	A	877	GLN	0	-0.036	-0.008	70.349	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	878	PRO	0	0.027	0.025	64.992	0.001	0.001	0.000	0.000	0.000	0.000
662	A	879	LEU	0	0.041	0.010	63.573	0.001	0.001	0.000	0.000	0.000	0.000
663	A	880	THR	0	-0.043	-0.033	67.631	0.000	0.000	0.000	0.000	0.000	0.000
664	A	881	GLY	0	0.044	0.030	71.333	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	882	ARG	1	0.843	0.888	72.561	-0.035	-0.035	0.000	0.000	0.000	0.000
666	A	883	LYS	1	0.760	0.886	67.612	-0.041	-0.041	0.000	0.000	0.000	0.000
667	A	884	TRP	0	0.061	0.036	65.712	0.002	0.002	0.000	0.000	0.000	0.000
668	A	885	TRP	0	-0.016	-0.031	60.160	0.002	0.002	0.000	0.000	0.000	0.000
669	A	886	MET	0	-0.060	-0.029	62.466	0.002	0.002	0.000	0.000	0.000	0.000
670	A	887	GLY	0	-0.003	0.012	62.575	0.002	0.002	0.000	0.000	0.000	0.000
671	A	888	ALA	0	-0.044	-0.002	60.131	0.000	0.000	0.000	0.000	0.000	0.000
672	A	889	GLU	-1	-0.892	-0.952	55.183	0.069	0.069	0.000	0.000	0.000	0.000
673	A	890	GLU	-1	-0.920	-0.946	52.410	0.077	0.077	0.000	0.000	0.000	0.000
674	A	891	PRO	0	0.041	0.045	56.153	-0.002	-0.002	0.000	0.000	0.000	0.000
675	A	892	TRP	0	0.039	-0.008	55.668	-0.003	-0.003	0.000	0.000	0.000	0.000
676	A	893	GLN	0	-0.074	-0.069	52.394	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	894	THR	0	-0.017	-0.022	56.538	-0.003	-0.003	0.000	0.000	0.000	0.000
678	A	895	LEU	0	0.023	0.025	59.987	-0.002	-0.002	0.000	0.000	0.000	0.000
679	A	896	ALA	0	0.018	0.001	57.721	-0.002	-0.002	0.000	0.000	0.000	0.000
680	A	897	CYS	0	-0.054	-0.014	59.290	-0.002	-0.002	0.000	0.000	0.000	0.000
681	A	898	CYS	0	-0.036	-0.009	60.869	-0.002	-0.002	0.000	0.000	0.000	0.000
682	A	899	MET	0	-0.047	-0.016	62.480	-0.002	-0.002	0.000	0.000	0.000	0.000
683	A	900	GLU	-1	-0.732	-0.812	60.339	0.042	0.042	0.000	0.000	0.000	0.000
684	A	901	VAL	0	-0.016	-0.014	63.154	-0.002	-0.002	0.000	0.000	0.000	0.000
685	A	902	ALA	0	0.028	0.005	65.920	-0.002	-0.002	0.000	0.000	0.000	0.000
686	A	903	ASN	0	-0.054	-0.030	63.999	-0.002	-0.002	0.000	0.000	0.000	0.000
687	A	904	ALA	0	-0.015	-0.004	65.688	-0.001	-0.001	0.000	0.000	0.000	0.000
688	A	905	VAL	0	-0.036	-0.033	67.698	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	906	ARG	1	0.801	0.868	70.700	-0.035	-0.035	0.000	0.000	0.000	0.000
690	A	907	ALA	0	-0.024	0.007	69.374	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	908	SER	0	-0.018	-0.015	71.506	0.000	0.000	0.000	0.000	0.000	0.000
692	A	909	ASP	-1	-0.789	-0.904	71.430	0.026	0.026	0.000	0.000	0.000	0.000
693	A	910	PRO	0	-0.009	0.000	69.476	0.001	0.001	0.000	0.000	0.000	0.000
694	A	911	ALA	0	-0.038	-0.013	67.795	0.001	0.001	0.000	0.000	0.000	0.000
695	A	912	ALA	0	0.003	-0.005	66.748	0.001	0.001	0.000	0.000	0.000	0.000
696	A	913	TYR	0	-0.034	-0.030	63.000	0.000	0.000	0.000	0.000	0.000	0.000
697	A	914	VAL	0	-0.024	-0.013	60.949	0.001	0.001	0.000	0.000	0.000	0.000
698	A	915	SER	0	-0.029	-0.022	60.202	0.001	0.001	0.000	0.000	0.000	0.000
699	A	916	HIS	0	-0.007	-0.040	56.379	-0.002	-0.002	0.000	0.000	0.000	0.000
700	A	917	LEU	0	0.001	0.002	55.492	0.003	0.003	0.000	0.000	0.000	0.000
701	A	918	PRO	0	-0.026	-0.014	51.431	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	919	VAL	0	0.001	0.020	53.597	0.002	0.002	0.000	0.000	0.000	0.000
703	A	920	HIS	1	0.817	0.893	51.673	-0.064	-0.064	0.000	0.000	0.000	0.000
704	A	921	GLN	0	-0.006	0.001	51.412	-0.005	-0.005	0.000	0.000	0.000	0.000
705	A	922	ASP	-1	-0.824	-0.928	49.236	0.070	0.070	0.000	0.000	0.000	0.000
706	A	923	GLY	0	0.050	0.037	47.921	-0.003	-0.003	0.000	0.000	0.000	0.000
707	A	924	SER	0	-0.048	-0.022	47.910	0.003	0.003	0.000	0.000	0.000	0.000
708	A	925	CYS	0	0.001	-0.009	46.477	0.000	0.000	0.000	0.000	0.000	0.000
709	A	926	ASN	0	0.058	0.031	43.366	0.004	0.004	0.000	0.000	0.000	0.000
710	A	927	GLY	0	0.039	0.015	41.294	-0.001	-0.001	0.000	0.000	0.000	0.000
711	A	928	LEU	0	-0.019	-0.019	42.040	0.000	0.000	0.000	0.000	0.000	0.000
712	A	929	GLN	0	-0.004	0.004	44.608	0.000	0.000	0.000	0.000	0.000	0.000
713	A	930	HIS	0	0.037	0.028	40.800	-0.005	-0.005	0.000	0.000	0.000	0.000
714	A	931	TYR	0	-0.024	-0.027	36.828	-0.002	-0.002	0.000	0.000	0.000	0.000
715	A	932	ALA	0	0.022	0.014	42.614	-0.003	-0.003	0.000	0.000	0.000	0.000
716	A	933	ALA	0	0.019	0.010	44.570	-0.004	-0.004	0.000	0.000	0.000	0.000
717	A	934	LEU	0	-0.101	-0.051	38.739	-0.003	-0.003	0.000	0.000	0.000	0.000
718	A	935	GLY	0	0.019	0.006	42.673	-0.002	-0.002	0.000	0.000	0.000	0.000
719	A	936	ARG	1	0.872	0.955	44.629	-0.048	-0.048	0.000	0.000	0.000	0.000
720	A	937	ASP	-1	-0.807	-0.899	47.482	0.052	0.052	0.000	0.000	0.000	0.000
721	A	938	SER	0	0.046	0.003	49.271	0.001	0.001	0.000	0.000	0.000	0.000
722	A	939	VAL	0	0.043	0.038	52.138	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	940	GLY	0	-0.002	-0.001	49.310	0.001	0.001	0.000	0.000	0.000	0.000
724	A	941	ALA	0	0.012	-0.009	50.333	0.001	0.001	0.000	0.000	0.000	0.000
725	A	942	ALA	0	0.028	0.024	51.655	0.000	0.000	0.000	0.000	0.000	0.000
726	A	943	SER	0	-0.047	-0.041	51.826	0.000	0.000	0.000	0.000	0.000	0.000
727	A	944	VAL	0	-0.074	-0.042	48.293	0.002	0.002	0.000	0.000	0.000	0.000
728	A	945	ASN	0	0.004	0.005	51.349	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	946	LEU	0	-0.017	0.018	48.012	0.000	0.000	0.000	0.000	0.000	0.000
730	A	947	GLU	-1	-0.801	-0.905	52.567	0.036	0.036	0.000	0.000	0.000	0.000
731	A	948	PRO	0	-0.069	-0.027	56.018	0.001	0.001	0.000	0.000	0.000	0.000
732	A	949	SER	0	0.012	-0.011	59.072	-0.001	-0.001	0.000	0.000	0.000	0.000
733	A	950	ASP	-1	-0.769	-0.843	61.175	0.035	0.035	0.000	0.000	0.000	0.000
734	A	951	VAL	0	-0.006	0.012	62.305	0.000	0.000	0.000	0.000	0.000	0.000
735	A	952	PRO	0	-0.017	0.040	58.156	0.001	0.001	0.000	0.000	0.000	0.000
736	A	953	GLN	0	0.044	0.023	55.996	0.000	0.000	0.000	0.000	0.000	0.000
737	A	954	ASP	-1	-0.731	-0.823	54.972	0.062	0.062	0.000	0.000	0.000	0.000
738	A	955	VAL	0	0.078	0.035	49.901	0.000	0.000	0.000	0.000	0.000	0.000
739	A	956	TYR	0	-0.055	-0.030	48.220	0.000	0.000	0.000	0.000	0.000	0.000
740	A	957	SER	0	-0.005	-0.038	53.390	0.000	0.000	0.000	0.000	0.000	0.000
741	A	958	GLY	0	0.008	0.021	55.787	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	959	VAL	0	0.013	-0.009	50.491	0.000	0.000	0.000	0.000	0.000	0.000
743	A	960	ALA	0	-0.024	-0.004	53.802	0.000	0.000	0.000	0.000	0.000	0.000
744	A	961	ALA	0	0.047	0.021	56.198	-0.001	-0.001	0.000	0.000	0.000	0.000
745	A	962	GLN	0	0.006	-0.007	54.454	-0.002	-0.002	0.000	0.000	0.000	0.000
746	A	963	VAL	0	-0.047	-0.039	53.065	0.000	0.000	0.000	0.000	0.000	0.000
747	A	964	GLU	-1	-0.782	-0.855	55.911	0.051	0.051	0.000	0.000	0.000	0.000
748	A	965	VAL	0	0.011	0.011	59.303	-0.001	-0.001	0.000	0.000	0.000	0.000
749	A	966	PHE	0	-0.025	-0.024	53.566	-0.001	-0.001	0.000	0.000	0.000	0.000
750	A	967	ARG	1	0.721	0.818	58.184	-0.051	-0.051	0.000	0.000	0.000	0.000
751	A	968	ARG	1	0.974	0.977	59.335	-0.041	-0.041	0.000	0.000	0.000	0.000
752	A	969	GLN	0	-0.013	-0.012	59.743	0.000	0.000	0.000	0.000	0.000	0.000
753	A	970	ASP	-1	-0.798	-0.902	56.867	0.056	0.056	0.000	0.000	0.000	0.000
754	A	971	ALA	0	-0.027	-0.009	60.290	0.000	0.000	0.000	0.000	0.000	0.000
755	A	972	GLN	0	0.035	0.017	63.020	-0.001	-0.001	0.000	0.000	0.000	0.000
756	A	973	ARG	1	0.900	0.968	58.915	-0.049	-0.049	0.000	0.000	0.000	0.000
757	A	974	GLY	0	0.043	0.029	63.386	0.000	0.000	0.000	0.000	0.000	0.000
758	A	975	MET	0	-0.104	-0.044	55.744	0.002	0.002	0.000	0.000	0.000	0.000
759	A	976	ARG	1	0.929	0.926	56.922	-0.061	-0.061	0.000	0.000	0.000	0.000
760	A	977	VAL	0	-0.035	-0.017	54.723	0.000	0.000	0.000	0.000	0.000	0.000
761	A	978	ALA	0	0.006	0.002	58.110	0.001	0.001	0.000	0.000	0.000	0.000
762	A	979	GLN	0	-0.010	-0.003	59.519	0.000	0.000	0.000	0.000	0.000	0.000
763	A	980	VAL	0	0.002	0.004	59.340	-0.001	-0.001	0.000	0.000	0.000	0.000
764	A	981	LEU	0	-0.045	-0.021	55.677	0.001	0.001	0.000	0.000	0.000	0.000
765	A	982	GLU	-1	-0.849	-0.901	60.271	0.046	0.046	0.000	0.000	0.000	0.000
766	A	983	GLY	0	0.026	0.022	63.396	0.000	0.000	0.000	0.000	0.000	0.000
767	A	984	PHE	0	0.029	0.009	59.280	0.001	0.001	0.000	0.000	0.000	0.000
768	A	985	ILE	0	-0.070	-0.017	56.681	0.004	0.004	0.000	0.000	0.000	0.000
769	A	986	THR	0	0.055	0.017	57.072	-0.001	-0.001	0.000	0.000	0.000	0.000
770	A	987	ARG	1	0.859	0.879	54.718	-0.059	-0.059	0.000	0.000	0.000	0.000
771	A	988	LYS	1	0.897	0.939	54.043	-0.064	-0.064	0.000	0.000	0.000	0.000
772	A	989	VAL	0	0.021	0.016	52.819	0.004	0.004	0.000	0.000	0.000	0.000
773	A	990	VAL	0	0.035	0.015	50.755	0.004	0.004	0.000	0.000	0.000	0.000
774	A	991	LYS	1	0.862	0.942	49.512	-0.071	-0.071	0.000	0.000	0.000	0.000
775	A	992	GLN	0	0.012	-0.005	43.563	-0.001	-0.001	0.000	0.000	0.000	0.000
776	A	993	THR	0	0.023	0.011	44.495	0.003	0.003	0.000	0.000	0.000	0.000
777	A	994	VAL	0	0.002	-0.003	44.834	0.003	0.003	0.000	0.000	0.000	0.000
778	A	995	MET	0	-0.006	0.007	44.295	-0.002	-0.002	0.000	0.000	0.000	0.000
779	A	996	THR	0	-0.022	-0.033	40.832	0.005	0.005	0.000	0.000	0.000	0.000
780	A	997	VAL	0	-0.002	0.003	40.049	0.007	0.007	0.000	0.000	0.000	0.000
781	A	998	VAL	0	-0.030	-0.009	39.540	0.005	0.005	0.000	0.000	0.000	0.000
782	A	999	TYR	0	-0.027	-0.017	37.406	0.001	0.001	0.000	0.000	0.000	0.000
783	A	1000	GLY	0	0.043	0.018	35.300	0.010	0.010	0.000	0.000	0.000	0.000
784	A	1001	VAL	0	-0.097	-0.027	36.122	0.007	0.007	0.000	0.000	0.000	0.000
785	A	1002	THR	0	0.037	0.007	35.649	-0.008	-0.008	0.000	0.000	0.000	0.000
786	A	1003	ARG	1	0.900	0.933	38.793	-0.092	-0.092	0.000	0.000	0.000	0.000
787	A	1004	TYR	0	0.017	0.016	38.227	-0.005	-0.005	0.000	0.000	0.000	0.000
788	A	1005	GLY	0	0.023	0.009	39.747	-0.001	-0.001	0.000	0.000	0.000	0.000
789	A	1006	GLY	0	0.059	0.012	40.638	-0.003	-0.003	0.000	0.000	0.000	0.000
790	A	1007	ARG	1	0.828	0.903	43.857	-0.108	-0.108	0.000	0.000	0.000	0.000
791	A	1008	LEU	0	-0.001	0.001	40.644	-0.003	-0.003	0.000	0.000	0.000	0.000
792	A	1009	GLN	0	-0.044	-0.016	42.188	-0.007	-0.007	0.000	0.000	0.000	0.000
793	A	1010	ILE	0	0.038	0.015	46.005	-0.003	-0.003	0.000	0.000	0.000	0.000
794	A	1011	GLU	-1	-0.767	-0.852	47.659	0.097	0.097	0.000	0.000	0.000	0.000
795	A	1012	LYS	1	0.906	0.944	45.261	-0.111	-0.111	0.000	0.000	0.000	0.000
796	A	1013	ARG	1	0.751	0.848	48.604	-0.088	-0.088	0.000	0.000	0.000	0.000
797	A	1014	LEU	0	0.023	0.016	52.373	-0.003	-0.003	0.000	0.000	0.000	0.000
798	A	1015	ARG	1	0.831	0.897	50.138	-0.090	-0.090	0.000	0.000	0.000	0.000
799	A	1016	GLU	-1	-0.831	-0.869	52.897	0.079	0.079	0.000	0.000	0.000	0.000
800	A	1017	LEU	0	-0.020	0.002	55.928	-0.002	-0.002	0.000	0.000	0.000	0.000
801	A	1018	SER	0	-0.066	-0.016	58.952	-0.003	-0.003	0.000	0.000	0.000	0.000
802	A	1019	ASP	-1	-0.826	-0.915	61.007	0.053	0.053	0.000	0.000	0.000	0.000
803	A	1020	PHE	0	-0.076	-0.035	56.594	0.000	0.000	0.000	0.000	0.000	0.000
804	A	1021	PRO	0	0.049	0.035	60.053	0.002	0.002	0.000	0.000	0.000	0.000
805	A	1022	GLN	0	0.023	-0.021	56.018	0.006	0.006	0.000	0.000	0.000	0.000
806	A	1023	GLU	-1	-0.894	-0.955	56.000	0.066	0.066	0.000	0.000	0.000	0.000
807	A	1024	PHE	0	0.005	0.002	55.977	0.002	0.002	0.000	0.000	0.000	0.000
808	A	1025	VAL	0	-0.023	0.010	51.392	0.002	0.002	0.000	0.000	0.000	0.000
809	A	1026	TRP	0	0.019	0.023	45.432	0.002	0.002	0.000	0.000	0.000	0.000
810	A	1027	GLU	-1	-0.765	-0.864	50.377	0.069	0.069	0.000	0.000	0.000	0.000
811	A	1028	ALA	0	0.075	0.036	52.501	0.000	0.000	0.000	0.000	0.000	0.000
812	A	1029	SER	0	0.009	-0.013	48.848	0.002	0.002	0.000	0.000	0.000	0.000
813	A	1030	HIS	0	-0.021	-0.007	46.605	0.000	0.000	0.000	0.000	0.000	0.000
814	A	1031	TYR	0	-0.058	-0.064	48.967	0.002	0.002	0.000	0.000	0.000	0.000
815	A	1032	LEU	0	0.035	0.018	51.202	0.000	0.000	0.000	0.000	0.000	0.000
816	A	1033	VAL	0	-0.030	-0.004	44.748	0.000	0.000	0.000	0.000	0.000	0.000
817	A	1034	ARG	1	0.819	0.912	46.735	-0.076	-0.076	0.000	0.000	0.000	0.000
818	A	1035	GLN	0	0.085	0.046	48.246	0.000	0.000	0.000	0.000	0.000	0.000
819	A	1036	VAL	0	0.009	0.020	47.322	-0.002	-0.002	0.000	0.000	0.000	0.000
820	A	1037	PHE	0	-0.032	-0.037	40.965	0.000	0.000	0.000	0.000	0.000	0.000
821	A	1038	LYS	1	0.808	0.948	46.574	-0.058	-0.058	0.000	0.000	0.000	0.000
822	A	1039	SER	0	0.056	0.010	49.052	-0.003	-0.003	0.000	0.000	0.000	0.000
823	A	1040	LEU	0	-0.016	-0.013	45.356	-0.001	-0.001	0.000	0.000	0.000	0.000
824	A	1041	GLN	0	-0.043	-0.032	44.565	0.004	0.004	0.000	0.000	0.000	0.000
825	A	1042	GLU	-1	-0.801	-0.885	46.916	0.056	0.056	0.000	0.000	0.000	0.000
826	A	1043	MET	0	-0.027	-0.013	50.481	-0.001	-0.001	0.000	0.000	0.000	0.000
827	A	1044	PHE	0	0.001	0.006	46.292	-0.001	-0.001	0.000	0.000	0.000	0.000
828	A	1045	SER	0	0.029	0.003	45.942	0.003	0.003	0.000	0.000	0.000	0.000
829	A	1046	GLY	0	0.040	0.034	45.765	0.001	0.001	0.000	0.000	0.000	0.000
830	A	1047	THR	0	-0.020	-0.021	41.971	0.001	0.001	0.000	0.000	0.000	0.000
831	A	1048	ARG	1	0.960	0.985	41.141	-0.075	-0.075	0.000	0.000	0.000	0.000
832	A	1049	ALA	0	0.021	0.018	40.624	0.004	0.004	0.000	0.000	0.000	0.000
833	A	1050	ILE	0	0.024	0.011	37.755	0.003	0.003	0.000	0.000	0.000	0.000
834	A	1051	GLN	0	0.003	-0.002	36.953	0.002	0.002	0.000	0.000	0.000	0.000
835	A	1052	HIS	0	-0.002	0.016	35.684	0.010	0.010	0.000	0.000	0.000	0.000
836	A	1053	TRP	0	0.003	0.003	33.958	0.009	0.009	0.000	0.000	0.000	0.000
837	A	1054	LEU	0	0.011	0.018	32.555	0.004	0.004	0.000	0.000	0.000	0.000
838	A	1055	THR	0	-0.052	-0.049	30.989	0.013	0.013	0.000	0.000	0.000	0.000
839	A	1056	GLU	-1	-0.794	-0.863	30.343	0.108	0.108	0.000	0.000	0.000	0.000
840	A	1057	SER	0	0.043	0.009	29.487	0.002	0.002	0.000	0.000	0.000	0.000
841	A	1058	ALA	0	-0.013	-0.001	26.568	0.007	0.007	0.000	0.000	0.000	0.000
842	A	1059	ARG	1	0.754	0.836	25.373	-0.098	-0.098	0.000	0.000	0.000	0.000
843	A	1060	LEU	0	0.000	0.003	25.284	0.012	0.012	0.000	0.000	0.000	0.000
844	A	1061	ILE	0	0.019	0.020	22.155	0.003	0.003	0.000	0.000	0.000	0.000
845	A	1062	SER	0	-0.025	-0.016	21.077	0.021	0.021	0.000	0.000	0.000	0.000
846	A	1063	HIS	0	-0.114	-0.056	20.529	0.032	0.032	0.000	0.000	0.000	0.000
847	A	1064	MET	0	-0.013	0.013	19.929	-0.005	-0.005	0.000	0.000	0.000	0.000
848	A	1065	GLY	0	-0.024	-0.002	16.446	-0.010	-0.010	0.000	0.000	0.000	0.000
849	A	1066	SER	0	-0.066	-0.043	16.047	0.057	0.057	0.000	0.000	0.000	0.000
850	A	1067	VAL	0	-0.050	-0.036	17.595	0.002	0.002	0.000	0.000	0.000	0.000
851	A	1068	VAL	0	0.000	0.002	19.938	-0.022	-0.022	0.000	0.000	0.000	0.000
852	A	1069	GLU	-1	-0.824	-0.882	19.150	0.264	0.264	0.000	0.000	0.000	0.000
853	A	1070	TRP	0	-0.039	-0.044	23.848	-0.012	-0.012	0.000	0.000	0.000	0.000
854	A	1071	VAL	0	0.014	0.016	26.792	0.010	0.010	0.000	0.000	0.000	0.000
855	A	1072	THR	0	0.021	0.016	29.361	-0.008	-0.008	0.000	0.000	0.000	0.000
856	A	1073	PRO	0	0.017	-0.003	32.754	-0.004	-0.004	0.000	0.000	0.000	0.000
857	A	1074	LEU	0	-0.044	-0.024	34.597	-0.007	-0.007	0.000	0.000	0.000	0.000
858	A	1075	GLY	0	0.007	0.015	31.223	-0.005	-0.005	0.000	0.000	0.000	0.000
859	A	1076	VAL	0	0.014	0.012	28.822	0.004	0.004	0.000	0.000	0.000	0.000
860	A	1077	PRO	0	0.008	0.016	24.289	0.000	0.000	0.000	0.000	0.000	0.000
861	A	1078	VAL	0	-0.026	-0.023	25.850	0.013	0.013	0.000	0.000	0.000	0.000
862	A	1079	ILE	0	0.035	0.016	19.625	-0.002	-0.002	0.000	0.000	0.000	0.000
863	A	1080	GLN	0	-0.008	-0.006	23.046	0.005	0.005	0.000	0.000	0.000	0.000
864	A	1081	PRO	0	0.013	0.013	20.108	0.028	0.028	0.000	0.000	0.000	0.000
865	A	1082	TYR	0	-0.052	-0.022	19.595	0.055	0.055	0.000	0.000	0.000	0.000
866	A	1083	ARG	1	0.940	0.966	13.759	-0.678	-0.678	0.000	0.000	0.000	0.000
867	A	1084	LEU	0	-0.039	-0.027	17.389	-0.021	-0.021	0.000	0.000	0.000	0.000
868	A	1085	ASP	-1	-0.801	-0.855	14.882	0.998	0.998	0.000	0.000	0.000	0.000
869	A	1107	SER	0	0.069	0.034	8.308	0.152	0.152	0.000	0.000	0.000	0.000
870	A	1108	ARG	1	0.762	0.846	9.413	-1.111	-1.111	0.000	0.000	0.000	0.000
871	A	1109	LYS	1	1.034	1.023	13.116	-0.608	-0.608	0.000	0.000	0.000	0.000
872	A	1110	PRO	0	0.050	0.029	15.190	0.017	0.017	0.000	0.000	0.000	0.000
873	A	1111	ASN	0	-0.020	-0.011	18.556	-0.055	-0.055	0.000	0.000	0.000	0.000
874	A	1112	THR	0	0.096	0.040	21.593	-0.029	-0.029	0.000	0.000	0.000	0.000
875	A	1113	ARG	1	0.948	0.975	23.821	-0.229	-0.229	0.000	0.000	0.000	0.000
876	A	1114	LYS	1	0.791	0.876	23.839	-0.368	-0.368	0.000	0.000	0.000	0.000
877	A	1115	GLN	0	-0.003	-0.002	21.175	-0.045	-0.045	0.000	0.000	0.000	0.000
878	A	1116	LYS	1	0.940	0.974	25.361	-0.174	-0.174	0.000	0.000	0.000	0.000
879	A	1117	ASN	0	-0.026	-0.014	28.440	-0.015	-0.015	0.000	0.000	0.000	0.000
880	A	1118	GLY	0	0.027	0.021	29.045	-0.009	-0.009	0.000	0.000	0.000	0.000
881	A	1119	PHE	0	0.015	0.022	28.112	-0.005	-0.005	0.000	0.000	0.000	0.000
882	A	1120	PRO	0	0.028	0.016	29.895	-0.007	-0.007	0.000	0.000	0.000	0.000
883	A	1121	PRO	0	0.006	0.005	32.830	-0.007	-0.007	0.000	0.000	0.000	0.000
884	A	1122	ASN	0	0.020	-0.005	28.413	-0.009	-0.009	0.000	0.000	0.000	0.000
885	A	1123	PHE	0	0.039	0.030	31.473	-0.004	-0.004	0.000	0.000	0.000	0.000
886	A	1124	ILE	0	0.019	0.029	32.804	-0.007	-0.007	0.000	0.000	0.000	0.000
887	A	1125	HIS	0	-0.055	-0.041	33.839	0.001	0.001	0.000	0.000	0.000	0.000
888	A	1126	SER	0	-0.009	0.001	32.013	-0.004	-0.004	0.000	0.000	0.000	0.000
889	A	1127	LEU	0	-0.034	-0.002	34.036	-0.008	-0.008	0.000	0.000	0.000	0.000
890	A	1128	ASP	-1	-0.747	-0.852	37.502	0.108	0.108	0.000	0.000	0.000	0.000
891	A	1129	SER	0	0.064	0.030	35.152	-0.002	-0.002	0.000	0.000	0.000	0.000
892	A	1130	SER	0	-0.037	-0.040	35.894	-0.005	-0.005	0.000	0.000	0.000	0.000
893	A	1131	HIS	0	-0.040	-0.018	37.969	-0.002	-0.002	0.000	0.000	0.000	0.000
894	A	1132	MET	0	-0.001	0.068	38.764	-0.007	-0.007	0.000	0.000	0.000	0.000
895	A	1133	MET	0	-0.003	-0.009	33.756	-0.005	-0.005	0.000	0.000	0.000	0.000
896	A	1134	LEU	0	-0.003	0.005	39.863	-0.005	-0.005	0.000	0.000	0.000	0.000
897	A	1135	THR	0	-0.012	-0.019	42.166	-0.006	-0.006	0.000	0.000	0.000	0.000
898	A	1136	ALA	0	0.039	0.032	42.131	-0.004	-0.004	0.000	0.000	0.000	0.000
899	A	1137	LEU	0	0.046	0.032	39.021	-0.004	-0.004	0.000	0.000	0.000	0.000
900	A	1138	HIS	1	0.761	0.851	43.390	-0.050	-0.050	0.000	0.000	0.000	0.000
901	A	1139	CYS	0	-0.058	-0.020	46.824	-0.003	-0.003	0.000	0.000	0.000	0.000
902	A	1140	TYR	0	0.038	0.025	45.280	-0.002	-0.002	0.000	0.000	0.000	0.000
903	A	1141	ARG	1	0.868	0.930	45.514	-0.032	-0.032	0.000	0.000	0.000	0.000
904	A	1142	LYS	1	0.905	0.955	48.889	-0.039	-0.039	0.000	0.000	0.000	0.000
905	A	1143	GLY	0	0.057	0.048	50.943	-0.001	-0.001	0.000	0.000	0.000	0.000
906	A	1144	LEU	0	-0.079	-0.045	50.934	0.000	0.000	0.000	0.000	0.000	0.000
907	A	1145	THR	0	0.026	0.013	49.650	0.001	0.001	0.000	0.000	0.000	0.000
908	A	1146	PHE	0	-0.025	-0.014	43.843	0.000	0.000	0.000	0.000	0.000	0.000
909	A	1147	VAL	0	0.022	0.009	44.850	0.002	0.002	0.000	0.000	0.000	0.000
910	A	1148	SER	0	-0.007	-0.031	41.989	-0.001	-0.001	0.000	0.000	0.000	0.000
911	A	1149	VAL	0	-0.009	-0.001	42.507	0.004	0.004	0.000	0.000	0.000	0.000
912	A	1150	HIS	0	-0.036	-0.013	37.310	-0.001	-0.001	0.000	0.000	0.000	0.000
913	A	1151	ASP	-1	-0.751	-0.870	41.144	0.096	0.096	0.000	0.000	0.000	0.000
914	A	1152	CYS	0	-0.060	-0.006	44.022	-0.005	-0.005	0.000	0.000	0.000	0.000
915	A	1153	TYR	0	-0.003	-0.036	43.579	0.004	0.004	0.000	0.000	0.000	0.000
916	A	1154	TRP	0	-0.004	-0.017	47.902	-0.002	-0.002	0.000	0.000	0.000	0.000
917	A	1155	THR	0	0.021	-0.010	49.545	0.000	0.000	0.000	0.000	0.000	0.000
918	A	1156	HIS	0	0.033	0.023	52.284	0.001	0.001	0.000	0.000	0.000	0.000
919	A	1157	ALA	0	0.034	0.004	55.618	-0.001	-0.001	0.000	0.000	0.000	0.000
920	A	1158	ALA	0	0.015	0.019	58.673	-0.001	-0.001	0.000	0.000	0.000	0.000
921	A	1159	ASP	-1	-0.785	-0.864	55.273	0.038	0.038	0.000	0.000	0.000	0.000
922	A	1160	VAL	0	0.001	0.005	55.284	0.001	0.001	0.000	0.000	0.000	0.000
923	A	1161	SER	0	0.023	0.010	55.741	0.002	0.002	0.000	0.000	0.000	0.000
924	A	1162	VAL	0	0.001	0.010	54.168	0.000	0.000	0.000	0.000	0.000	0.000
925	A	1163	MET	0	0.032	0.019	50.204	0.001	0.001	0.000	0.000	0.000	0.000
926	A	1164	ASN	0	-0.012	-0.008	51.598	0.004	0.004	0.000	0.000	0.000	0.000
927	A	1165	GLN	0	0.009	0.008	53.210	0.001	0.001	0.000	0.000	0.000	0.000
928	A	1166	VAL	0	-0.017	-0.004	48.106	0.000	0.000	0.000	0.000	0.000	0.000
929	A	1167	CYS	0	-0.015	0.008	48.127	0.002	0.002	0.000	0.000	0.000	0.000
930	A	1168	ARG	1	0.813	0.894	48.348	-0.045	-0.045	0.000	0.000	0.000	0.000
931	A	1169	GLU	-1	-0.835	-0.922	49.511	0.037	0.037	0.000	0.000	0.000	0.000
932	A	1170	GLN	0	0.005	-0.013	44.804	0.001	0.001	0.000	0.000	0.000	0.000
933	A	1171	PHE	0	-0.003	0.007	44.541	0.002	0.002	0.000	0.000	0.000	0.000
934	A	1172	VAL	0	0.019	0.006	45.775	0.001	0.001	0.000	0.000	0.000	0.000
935	A	1173	ARG	1	0.802	0.890	44.061	-0.041	-0.041	0.000	0.000	0.000	0.000
936	A	1174	LEU	0	0.006	0.005	38.949	0.000	0.000	0.000	0.000	0.000	0.000
937	A	1175	HIS	1	0.816	0.897	41.155	-0.067	-0.067	0.000	0.000	0.000	0.000
938	A	1176	SER	0	0.011	-0.012	43.708	-0.002	-0.002	0.000	0.000	0.000	0.000
939	A	1177	GLU	-1	-0.822	-0.874	40.119	0.038	0.038	0.000	0.000	0.000	0.000
940	A	1178	PRO	0	0.002	0.023	39.687	0.003	0.003	0.000	0.000	0.000	0.000
941	A	1179	ILE	0	0.024	-0.012	36.259	0.002	0.002	0.000	0.000	0.000	0.000
942	A	1180	LEU	0	-0.002	0.001	36.019	0.005	0.005	0.000	0.000	0.000	0.000
943	A	1181	GLN	0	0.064	0.022	35.770	0.003	0.003	0.000	0.000	0.000	0.000
944	A	1182	ASP	-1	-0.842	-0.910	34.868	0.044	0.044	0.000	0.000	0.000	0.000
945	A	1183	LEU	0	-0.023	-0.007	29.966	0.002	0.002	0.000	0.000	0.000	0.000
946	A	1184	SER	0	-0.042	-0.032	30.907	0.002	0.002	0.000	0.000	0.000	0.000
947	A	1185	ARG	1	0.860	0.907	31.110	-0.038	-0.038	0.000	0.000	0.000	0.000
948	A	1186	PHE	0	-0.027	-0.002	25.308	-0.005	-0.005	0.000	0.000	0.000	0.000
949	A	1187	LEU	0	0.000	-0.010	26.324	0.004	0.004	0.000	0.000	0.000	0.000
950	A	1188	VAL	0	0.026	0.009	26.193	0.001	0.001	0.000	0.000	0.000	0.000
951	A	1189	LYS	1	0.946	0.976	25.863	-0.027	-0.027	0.000	0.000	0.000	0.000
952	A	1190	ARG	1	0.768	0.854	17.483	-0.187	-0.187	0.000	0.000	0.000	0.000
953	A	1191	PHE	0	0.007	0.000	19.969	0.013	0.013	0.000	0.000	0.000	0.000
954	A	1192	CYS	0	-0.042	-0.019	23.003	-0.001	-0.001	0.000	0.000	0.000	0.000
955	A	1193	SER	0	0.003	0.000	22.301	-0.014	-0.014	0.000	0.000	0.000	0.000
956	A	1194	GLU	-1	-0.917	-0.959	18.394	0.036	0.036	0.000	0.000	0.000	0.000
957	A	1195	PRO	0	-0.007	0.010	19.235	0.001	0.001	0.000	0.000	0.000	0.000
958	A	1196	GLN	0	-0.016	-0.023	19.506	0.004	0.004	0.000	0.000	0.000	0.000
959	A	1197	LYS	1	0.813	0.919	18.526	-0.060	-0.060	0.000	0.000	0.000	0.000
960	A	1198	ILE	0	0.091	0.030	21.839	0.015	0.015	0.000	0.000	0.000	0.000
961	A	1199	LEU	0	0.039	0.024	24.776	0.011	0.011	0.000	0.000	0.000	0.000
962	A	1200	GLU	-1	-0.744	-0.860	21.689	0.087	0.087	0.000	0.000	0.000	0.000
963	A	1201	ALA	0	0.048	0.024	23.907	0.010	0.010	0.000	0.000	0.000	0.000
964	A	1202	SER	0	-0.045	-0.027	25.718	0.003	0.003	0.000	0.000	0.000	0.000
965	A	1203	GLN	0	0.056	0.031	28.712	0.000	0.000	0.000	0.000	0.000	0.000
966	A	1204	LEU	0	-0.018	-0.008	24.798	0.007	0.007	0.000	0.000	0.000	0.000
967	A	1205	LYS	1	0.980	0.985	28.561	-0.008	-0.008	0.000	0.000	0.000	0.000
968	A	1206	GLU	-1	-0.913	-0.950	30.438	0.026	0.026	0.000	0.000	0.000	0.000
969	A	1207	THR	0	-0.039	-0.040	31.160	0.004	0.004	0.000	0.000	0.000	0.000
970	A	1208	LEU	0	-0.018	-0.008	27.938	0.003	0.003	0.000	0.000	0.000	0.000
971	A	1209	GLN	0	0.022	0.014	32.558	-0.004	-0.004	0.000	0.000	0.000	0.000
972	A	1210	ALA	0	-0.021	0.016	35.589	-0.003	-0.003	0.000	0.000	0.000	0.000
973	A	1211	VAL	0	-0.032	-0.013	36.198	0.005	0.005	0.000	0.000	0.000	0.000
974	A	1212	PRO	0	-0.027	-0.015	38.289	-0.005	-0.005	0.000	0.000	0.000	0.000
975	A	1213	LYS	1	0.889	0.932	41.165	-0.044	-0.044	0.000	0.000	0.000	0.000
976	A	1214	PRO	0	-0.021	0.002	44.742	0.002	0.002	0.000	0.000	0.000	0.000
977	A	1215	GLY	0	0.021	0.011	46.822	-0.002	-0.002	0.000	0.000	0.000	0.000
978	A	1216	ALA	0	0.020	-0.005	50.112	-0.001	-0.001	0.000	0.000	0.000	0.000
979	A	1217	PHE	0	-0.065	-0.024	50.017	-0.001	-0.001	0.000	0.000	0.000	0.000
980	A	1218	ASP	-1	-0.789	-0.910	51.358	0.035	0.035	0.000	0.000	0.000	0.000
981	A	1219	LEU	0	-0.050	-0.027	46.847	0.001	0.001	0.000	0.000	0.000	0.000
982	A	1220	GLU	-1	-0.776	-0.884	50.939	0.035	0.035	0.000	0.000	0.000	0.000
983	A	1221	GLN	0	-0.020	-0.013	53.413	-0.001	-0.001	0.000	0.000	0.000	0.000
984	A	1222	VAL	0	0.004	0.003	50.063	0.000	0.000	0.000	0.000	0.000	0.000
985	A	1223	LYS	1	0.744	0.865	51.730	-0.035	-0.035	0.000	0.000	0.000	0.000
986	A	1224	ARG	1	0.836	0.914	55.200	-0.034	-0.034	0.000	0.000	0.000	0.000
987	A	1225	SER	0	-0.039	-0.017	54.971	-0.001	-0.001	0.000	0.000	0.000	0.000
988	A	1226	THR	0	0.031	0.005	56.390	0.001	0.001	0.000	0.000	0.000	0.000
989	A	1227	TYR	0	-0.023	-0.041	56.445	0.001	0.001	0.000	0.000	0.000	0.000
990	A	1228	PHE	0	-0.020	0.010	47.627	0.002	0.002	0.000	0.000	0.000	0.000
991	A	1229	PHE	0	0.030	0.004	45.828	0.004	0.004	0.000	0.000	0.000	0.000
992	A	1230	SER	0	-0.011	0.023	52.074	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:218:GLN)