FMO DATABASE

FMODB ID: YNQY2

Calculation Name: 1BJT-A-Xray372

Preferred Name: DNA topoisomerase 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1BJT

Chain ID: A

ChEMBL ID: CHEMBL5290

UniProt ID: P06786

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	OptH
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	689
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15518188.326814
FMO2-HF: Nuclear repulsion	15238299.57071
FMO2-HF: Total energy	-279888.756104
FMO2-MP2: Total energy	-280712.682849

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:419:ARG)

Summations of interaction energy for fragment #1(A:419:ARG)

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.
95.562	97.527	0.024	-0.661	-1.328	0.001

Interaction energy analysis for fragmet #1(A:419:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.961 / q_NPA : 0.962

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	421	SER	0	0.050	0.052	3.813	-0.253	0.907	-0.001	-0.450	-0.709	0.001
4	A	422	ARG	1	0.972	0.969	5.761	27.752	27.752	0.000	0.000	0.000	0.000
5	A	423	ILE	0	-0.004	0.012	8.892	0.086	0.086	0.000	0.000	0.000	0.000
6	A	424	THR	0	0.003	-0.008	12.338	0.572	0.572	0.000	0.000	0.000	0.000
7	A	425	ASN	0	0.024	0.013	14.833	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	426	TYR	0	0.014	-0.003	17.128	0.399	0.399	0.000	0.000	0.000	0.000
9	A	427	PRO	0	0.043	0.011	18.283	-0.321	-0.321	0.000	0.000	0.000	0.000
10	A	428	LYS	1	0.965	0.983	20.432	10.384	10.384	0.000	0.000	0.000	0.000
11	A	429	LEU	0	-0.040	0.004	14.720	0.130	0.130	0.000	0.000	0.000	0.000
12	A	430	GLU	-1	-0.890	-0.934	17.330	-12.329	-12.329	0.000	0.000	0.000	0.000
13	A	431	ASP	-1	-0.805	-0.909	10.935	-19.725	-19.725	0.000	0.000	0.000	0.000
14	A	432	ALA	0	0.036	0.037	12.318	0.072	0.072	0.000	0.000	0.000	0.000
15	A	433	ASN	0	-0.040	-0.023	10.707	-1.347	-1.347	0.000	0.000	0.000	0.000
16	A	434	LYS	1	0.870	0.937	7.769	18.367	18.367	0.000	0.000	0.000	0.000
17	A	435	ALA	0	0.075	0.056	8.004	-1.264	-1.264	0.000	0.000	0.000	0.000
18	A	436	GLY	0	-0.037	-0.027	6.809	-0.591	-0.591	0.000	0.000	0.000	0.000
19	A	437	THR	0	-0.087	-0.059	3.151	-5.950	-5.411	0.026	-0.202	-0.363	0.000
20	A	438	LYS	1	0.985	0.983	4.142	42.415	42.681	-0.001	-0.009	-0.256	0.000
21	A	439	GLU	-1	-0.801	-0.918	5.771	-19.677	-19.677	0.000	0.000	0.000	0.000
22	A	440	GLY	0	0.067	0.043	7.717	1.844	1.844	0.000	0.000	0.000	0.000
23	A	441	TYR	0	0.026	0.004	9.306	2.052	2.052	0.000	0.000	0.000	0.000
24	A	442	LYS	1	0.858	0.930	11.749	19.961	19.961	0.000	0.000	0.000	0.000
25	A	443	CYS	0	-0.104	-0.008	10.790	0.862	0.862	0.000	0.000	0.000	0.000
26	A	444	THR	0	0.022	0.009	13.645	0.091	0.091	0.000	0.000	0.000	0.000
27	A	445	LEU	0	-0.032	-0.006	16.430	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	446	VAL	0	0.028	0.007	17.931	0.385	0.385	0.000	0.000	0.000	0.000
29	A	447	LEU	0	-0.025	-0.010	20.995	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	448	THR	0	-0.003	-0.004	23.500	0.377	0.377	0.000	0.000	0.000	0.000
31	A	449	GLU	-1	-0.878	-0.959	26.658	-8.815	-8.815	0.000	0.000	0.000	0.000
32	A	450	GLY	0	0.033	0.012	30.063	0.229	0.229	0.000	0.000	0.000	0.000
33	A	451	ASP	-1	-0.909	-0.967	31.022	-8.640	-8.640	0.000	0.000	0.000	0.000
34	A	452	SER	0	-0.025	-0.032	31.788	-0.147	-0.147	0.000	0.000	0.000	0.000
35	A	453	ALA	0	0.070	0.044	29.736	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	454	LEU	0	-0.025	-0.005	25.248	-0.320	-0.320	0.000	0.000	0.000	0.000
37	A	455	SER	0	-0.009	-0.012	27.468	-0.205	-0.205	0.000	0.000	0.000	0.000
38	A	456	LEU	0	0.003	0.007	29.385	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	457	ALA	0	0.048	0.027	24.435	-0.135	-0.135	0.000	0.000	0.000	0.000
40	A	458	VAL	0	-0.021	-0.005	24.579	-0.296	-0.296	0.000	0.000	0.000	0.000
41	A	459	ALA	0	-0.029	-0.018	25.667	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	460	GLY	0	0.012	-0.008	26.320	0.046	0.046	0.000	0.000	0.000	0.000
43	A	461	LEU	0	-0.003	-0.022	20.053	-0.231	-0.231	0.000	0.000	0.000	0.000
44	A	462	ALA	0	-0.070	-0.014	22.484	-0.319	-0.319	0.000	0.000	0.000	0.000
45	A	463	VAL	0	-0.065	-0.025	24.971	0.098	0.098	0.000	0.000	0.000	0.000
46	A	464	VAL	0	-0.018	-0.001	20.842	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	465	GLY	0	0.006	0.025	19.330	-0.479	-0.479	0.000	0.000	0.000	0.000
48	A	466	ARG	1	0.922	0.941	16.271	12.448	12.448	0.000	0.000	0.000	0.000
49	A	467	ASP	-1	-0.864	-0.931	13.351	-17.341	-17.341	0.000	0.000	0.000	0.000
50	A	468	TYR	0	-0.054	-0.049	11.523	-0.948	-0.948	0.000	0.000	0.000	0.000
51	A	469	TYR	0	0.024	-0.002	14.376	0.227	0.227	0.000	0.000	0.000	0.000
52	A	470	GLY	0	0.017	0.012	15.925	-0.290	-0.290	0.000	0.000	0.000	0.000
53	A	471	CYS	0	-0.033	-0.017	16.559	0.634	0.634	0.000	0.000	0.000	0.000
54	A	472	TYR	0	0.036	-0.004	19.615	-0.350	-0.350	0.000	0.000	0.000	0.000
55	A	473	PRO	0	0.011	0.006	21.474	0.210	0.210	0.000	0.000	0.000	0.000
56	A	474	LEU	0	-0.042	0.002	24.094	-0.117	-0.117	0.000	0.000	0.000	0.000
57	A	475	ARG	1	0.862	0.916	25.954	9.245	9.245	0.000	0.000	0.000	0.000
58	A	476	GLY	0	0.000	0.007	29.593	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	477	LYS	1	1.007	0.999	31.346	7.453	7.453	0.000	0.000	0.000	0.000
60	A	478	MET	0	-0.063	-0.016	35.074	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	479	LEU	0	-0.023	-0.008	37.487	0.136	0.136	0.000	0.000	0.000	0.000
62	A	480	ASN	0	0.004	0.003	38.560	0.087	0.087	0.000	0.000	0.000	0.000
63	A	481	VAL	0	0.042	0.007	41.459	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	482	ARG	1	0.838	0.913	39.931	6.691	6.691	0.000	0.000	0.000	0.000
65	A	483	GLU	-1	-0.884	-0.926	40.846	-7.063	-7.063	0.000	0.000	0.000	0.000
66	A	484	ALA	0	-0.007	-0.008	40.472	-0.167	-0.167	0.000	0.000	0.000	0.000
67	A	485	SER	0	0.029	-0.003	37.078	-0.160	-0.160	0.000	0.000	0.000	0.000
68	A	486	ALA	0	-0.028	0.000	37.954	-0.205	-0.205	0.000	0.000	0.000	0.000
69	A	487	ASP	-1	-0.931	-0.943	39.783	-7.117	-7.117	0.000	0.000	0.000	0.000
70	A	488	GLN	0	0.000	0.008	37.074	-0.341	-0.341	0.000	0.000	0.000	0.000
71	A	489	ILE	0	-0.041	-0.025	33.919	-0.224	-0.224	0.000	0.000	0.000	0.000
72	A	490	LEU	0	-0.025	-0.010	26.631	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	491	LYS	1	0.986	0.997	29.668	8.875	8.875	0.000	0.000	0.000	0.000
74	A	492	ASN	0	0.105	0.024	26.299	-0.598	-0.598	0.000	0.000	0.000	0.000
75	A	493	ALA	0	-0.010	-0.004	25.626	-0.422	-0.422	0.000	0.000	0.000	0.000
76	A	494	GLU	-1	-0.780	-0.899	24.273	-10.154	-10.154	0.000	0.000	0.000	0.000
77	A	495	ILE	0	0.044	0.034	23.632	-0.462	-0.462	0.000	0.000	0.000	0.000
78	A	496	GLN	0	-0.059	-0.041	21.251	-1.131	-1.131	0.000	0.000	0.000	0.000
79	A	497	ALA	0	-0.008	0.017	19.571	-0.746	-0.746	0.000	0.000	0.000	0.000
80	A	498	ILE	0	0.045	0.020	18.753	-0.789	-0.789	0.000	0.000	0.000	0.000
81	A	499	LYS	1	0.905	0.969	18.055	13.419	13.419	0.000	0.000	0.000	0.000
82	A	500	LYS	1	0.921	0.970	13.639	17.078	17.078	0.000	0.000	0.000	0.000
83	A	501	ILE	0	-0.002	-0.001	13.872	-1.382	-1.382	0.000	0.000	0.000	0.000
84	A	502	MET	0	0.048	0.031	13.589	-1.086	-1.086	0.000	0.000	0.000	0.000
85	A	503	GLY	0	-0.018	-0.007	12.215	-1.074	-1.074	0.000	0.000	0.000	0.000
86	A	504	LEU	0	-0.044	0.007	13.085	-0.531	-0.531	0.000	0.000	0.000	0.000
87	A	505	GLN	0	-0.005	-0.005	13.122	0.033	0.033	0.000	0.000	0.000	0.000
88	A	506	HIS	0	-0.013	-0.017	16.592	-0.187	-0.187	0.000	0.000	0.000	0.000
89	A	507	ARG	1	1.011	1.003	20.031	10.920	10.920	0.000	0.000	0.000	0.000
90	A	508	LYS	1	0.913	0.958	16.893	16.708	16.708	0.000	0.000	0.000	0.000
91	A	509	LYS	1	1.010	1.017	22.233	12.047	12.047	0.000	0.000	0.000	0.000
92	A	510	TYR	0	-0.031	-0.032	16.129	-0.266	-0.266	0.000	0.000	0.000	0.000
93	A	511	GLU	-1	-0.888	-0.931	19.846	-12.707	-12.707	0.000	0.000	0.000	0.000
94	A	512	ASP	-1	-0.858	-0.924	15.660	-18.082	-18.082	0.000	0.000	0.000	0.000
95	A	513	THR	0	-0.018	-0.018	15.464	-0.337	-0.337	0.000	0.000	0.000	0.000
96	A	514	LYS	1	0.893	0.939	12.054	17.348	17.348	0.000	0.000	0.000	0.000
97	A	515	SER	0	-0.038	-0.014	10.586	-1.816	-1.816	0.000	0.000	0.000	0.000
98	A	516	LEU	0	-0.014	0.012	11.231	-0.307	-0.307	0.000	0.000	0.000	0.000
99	A	517	ARG	1	0.712	0.830	8.813	20.504	20.504	0.000	0.000	0.000	0.000
100	A	518	TYR	0	0.009	-0.028	10.349	-0.160	-0.160	0.000	0.000	0.000	0.000
101	A	519	GLY	0	-0.001	0.008	13.093	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	520	HIS	1	0.755	0.848	15.189	14.742	14.742	0.000	0.000	0.000	0.000
103	A	521	LEU	0	-0.012	-0.004	17.910	-0.539	-0.539	0.000	0.000	0.000	0.000
104	A	522	MET	0	0.005	0.014	20.544	0.300	0.300	0.000	0.000	0.000	0.000
105	A	523	ILE	0	-0.002	0.003	23.387	-0.184	-0.184	0.000	0.000	0.000	0.000
106	A	524	MET	0	-0.042	-0.019	26.314	0.108	0.108	0.000	0.000	0.000	0.000
107	A	525	THR	0	-0.002	-0.007	28.753	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	526	ASP	-1	-0.871	-0.926	32.033	-8.205	-8.205	0.000	0.000	0.000	0.000
109	A	527	GLN	0	-0.037	-0.042	34.997	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	528	ASP	-1	-0.845	-0.909	37.836	-6.991	-6.991	0.000	0.000	0.000	0.000
111	A	529	HIS	0	-0.049	-0.033	41.140	0.100	0.100	0.000	0.000	0.000	0.000
112	A	530	ASP	-1	-0.804	-0.909	41.374	-6.794	-6.794	0.000	0.000	0.000	0.000
113	A	531	GLY	0	-0.027	0.001	37.470	-0.141	-0.141	0.000	0.000	0.000	0.000
114	A	532	SER	0	0.003	-0.010	34.788	-0.148	-0.148	0.000	0.000	0.000	0.000
115	A	533	HIS	0	-0.005	-0.012	35.705	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	534	ILE	0	0.034	0.017	28.731	-0.144	-0.144	0.000	0.000	0.000	0.000
117	A	535	LYS	1	0.877	0.940	29.315	8.996	8.996	0.000	0.000	0.000	0.000
118	A	536	GLY	0	0.058	0.033	30.144	-0.216	-0.216	0.000	0.000	0.000	0.000
119	A	537	LEU	0	-0.018	0.004	31.093	-0.190	-0.190	0.000	0.000	0.000	0.000
120	A	538	ILE	0	-0.053	-0.033	25.194	-0.272	-0.272	0.000	0.000	0.000	0.000
121	A	539	ILE	0	0.019	0.012	26.972	-0.405	-0.405	0.000	0.000	0.000	0.000
122	A	540	ASN	0	0.090	0.050	28.716	-0.209	-0.209	0.000	0.000	0.000	0.000
123	A	541	PHE	0	-0.061	-0.033	22.245	-0.303	-0.303	0.000	0.000	0.000	0.000
124	A	542	LEU	0	-0.053	-0.046	22.226	-0.399	-0.399	0.000	0.000	0.000	0.000
125	A	543	GLU	-1	-0.839	-0.915	25.301	-9.869	-9.869	0.000	0.000	0.000	0.000
126	A	544	SER	0	-0.057	-0.024	27.984	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	545	SER	0	-0.102	-0.047	24.284	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	546	PHE	0	-0.108	-0.086	20.315	-0.633	-0.633	0.000	0.000	0.000	0.000
129	A	547	LEU	0	0.035	0.029	23.548	-0.111	-0.111	0.000	0.000	0.000	0.000
130	A	548	GLY	0	0.072	0.032	24.616	0.153	0.153	0.000	0.000	0.000	0.000
131	A	549	LEU	0	-0.047	-0.030	18.921	-0.280	-0.280	0.000	0.000	0.000	0.000
132	A	550	LEU	0	-0.011	-0.013	22.732	-0.214	-0.214	0.000	0.000	0.000	0.000
133	A	551	ASP	-1	-0.877	-0.907	25.644	-10.168	-10.168	0.000	0.000	0.000	0.000
134	A	552	ILE	0	-0.124	-0.053	19.790	-0.195	-0.195	0.000	0.000	0.000	0.000
135	A	553	GLN	0	0.016	-0.012	23.537	0.014	0.014	0.000	0.000	0.000	0.000
136	A	554	GLY	0	0.052	0.023	22.598	0.336	0.336	0.000	0.000	0.000	0.000
137	A	555	PHE	0	-0.035	0.013	18.131	-0.329	-0.329	0.000	0.000	0.000	0.000
138	A	556	LEU	0	0.041	0.028	21.389	-0.277	-0.277	0.000	0.000	0.000	0.000
139	A	557	LEU	0	-0.020	-0.023	21.621	0.094	0.094	0.000	0.000	0.000	0.000
140	A	558	GLU	-1	-0.819	-0.925	25.276	-9.121	-9.121	0.000	0.000	0.000	0.000
141	A	559	PHE	0	-0.029	-0.003	27.958	0.049	0.049	0.000	0.000	0.000	0.000
142	A	560	ILE	0	0.031	0.031	29.724	0.221	0.221	0.000	0.000	0.000	0.000
143	A	561	THR	0	0.011	-0.005	33.098	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	562	PRO	0	0.010	-0.024	35.395	0.099	0.099	0.000	0.000	0.000	0.000
145	A	563	ILE	0	0.000	0.014	38.049	0.128	0.128	0.000	0.000	0.000	0.000
146	A	564	ILE	0	-0.024	-0.006	41.434	0.172	0.172	0.000	0.000	0.000	0.000
147	A	565	LYS	1	0.876	0.942	38.516	7.194	7.194	0.000	0.000	0.000	0.000
148	A	566	VAL	0	-0.008	-0.003	42.740	0.193	0.193	0.000	0.000	0.000	0.000
149	A	567	SER	0	-0.053	-0.028	43.742	-0.121	-0.121	0.000	0.000	0.000	0.000
150	A	568	ILE	0	-0.013	0.001	42.327	0.166	0.166	0.000	0.000	0.000	0.000
151	A	569	THR	0	-0.003	-0.034	46.058	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	570	LYS	1	0.936	0.982	48.713	6.147	6.147	0.000	0.000	0.000	0.000
153	A	571	PRO	0	-0.082	-0.030	45.070	0.014	0.014	0.000	0.000	0.000	0.000
154	A	572	THR	0	0.080	0.029	41.932	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	573	LYS	1	0.995	1.011	44.496	6.267	6.267	0.000	0.000	0.000	0.000
156	A	574	ASN	0	-0.085	-0.048	39.455	-0.296	-0.296	0.000	0.000	0.000	0.000
157	A	575	THR	0	-0.048	-0.032	40.316	0.174	0.174	0.000	0.000	0.000	0.000
158	A	576	ILE	0	0.018	0.043	38.531	-0.164	-0.164	0.000	0.000	0.000	0.000
159	A	577	ALA	0	0.023	-0.001	36.892	0.184	0.184	0.000	0.000	0.000	0.000
160	A	578	PHE	0	0.008	-0.004	38.218	-0.092	-0.092	0.000	0.000	0.000	0.000
161	A	579	TYR	0	0.021	0.006	33.197	0.076	0.076	0.000	0.000	0.000	0.000
162	A	580	ASN	0	0.055	0.034	37.337	0.003	0.003	0.000	0.000	0.000	0.000
163	A	581	MET	0	0.052	0.024	39.763	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	582	PRO	0	0.044	0.017	41.028	0.065	0.065	0.000	0.000	0.000	0.000
165	A	583	ASP	-1	-0.875	-0.933	37.075	-7.834	-7.834	0.000	0.000	0.000	0.000
166	A	584	TYR	0	-0.089	-0.055	40.496	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	585	GLU	-1	-0.870	-0.961	43.362	-6.127	-6.127	0.000	0.000	0.000	0.000
168	A	586	LYS	1	0.920	0.981	37.162	7.833	7.833	0.000	0.000	0.000	0.000
169	A	587	TRP	0	0.005	0.007	41.918	0.094	0.094	0.000	0.000	0.000	0.000
170	A	588	ARG	1	0.856	0.915	43.870	5.968	5.968	0.000	0.000	0.000	0.000
171	A	589	GLU	-1	-0.939	-0.969	47.391	-5.792	-5.792	0.000	0.000	0.000	0.000
172	A	590	GLU	-1	-0.981	-0.998	43.762	-6.771	-6.771	0.000	0.000	0.000	0.000
173	A	591	GLU	-1	-0.920	-0.972	42.447	-7.015	-7.015	0.000	0.000	0.000	0.000
174	A	592	SER	0	-0.036	-0.003	45.923	0.037	0.037	0.000	0.000	0.000	0.000
175	A	593	HIS	0	0.001	0.014	48.287	0.101	0.101	0.000	0.000	0.000	0.000
176	A	594	LYS	1	0.859	0.948	44.448	6.801	6.801	0.000	0.000	0.000	0.000
177	A	595	PHE	0	-0.033	-0.038	43.030	0.013	0.013	0.000	0.000	0.000	0.000
178	A	596	THR	0	0.029	0.027	48.551	0.044	0.044	0.000	0.000	0.000	0.000
179	A	597	TRP	0	-0.042	-0.023	48.015	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	598	LYS	1	0.857	0.937	48.984	5.614	5.614	0.000	0.000	0.000	0.000
181	A	599	GLN	0	0.069	0.044	47.756	-0.151	-0.151	0.000	0.000	0.000	0.000
182	A	600	LYS	1	0.942	0.971	44.651	6.554	6.554	0.000	0.000	0.000	0.000
183	A	601	TYR	0	-0.020	-0.007	47.281	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	602	TYR	0	-0.022	-0.013	38.813	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	603	LYS	1	0.893	0.976	44.471	6.165	6.165	0.000	0.000	0.000	0.000
186	A	604	GLY	0	0.031	-0.006	40.323	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	605	LEU	0	-0.027	-0.023	40.012	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	606	GLY	0	0.072	0.039	40.398	-0.089	-0.089	0.000	0.000	0.000	0.000
189	A	607	THR	0	0.000	-0.009	39.333	-0.170	-0.170	0.000	0.000	0.000	0.000
190	A	608	SER	0	-0.012	-0.008	38.993	-0.070	-0.070	0.000	0.000	0.000	0.000
191	A	609	LEU	0	0.060	0.039	34.745	-0.130	-0.130	0.000	0.000	0.000	0.000
192	A	610	ALA	0	0.043	0.017	33.371	-0.225	-0.225	0.000	0.000	0.000	0.000
193	A	611	GLN	0	-0.012	-0.007	32.504	-0.296	-0.296	0.000	0.000	0.000	0.000
194	A	612	GLU	-1	-0.825	-0.915	33.178	-7.858	-7.858	0.000	0.000	0.000	0.000
195	A	613	VAL	0	0.036	0.019	28.520	-0.224	-0.224	0.000	0.000	0.000	0.000
196	A	614	ARG	1	0.902	0.949	28.597	8.312	8.312	0.000	0.000	0.000	0.000
197	A	615	GLU	-1	-0.926	-0.965	28.713	-8.254	-8.254	0.000	0.000	0.000	0.000
198	A	616	TYR	0	-0.015	-0.002	25.713	-0.276	-0.276	0.000	0.000	0.000	0.000
199	A	617	PHE	0	0.040	0.007	22.611	-0.236	-0.236	0.000	0.000	0.000	0.000
200	A	618	SER	0	-0.004	0.010	24.675	-0.465	-0.465	0.000	0.000	0.000	0.000
201	A	619	ASN	0	-0.039	-0.026	26.340	-0.148	-0.148	0.000	0.000	0.000	0.000
202	A	620	LEU	0	0.020	0.014	22.426	-0.192	-0.192	0.000	0.000	0.000	0.000
203	A	621	ASP	-1	-0.827	-0.918	20.259	-13.054	-13.054	0.000	0.000	0.000	0.000
204	A	622	ARG	1	0.917	0.955	22.179	9.253	9.253	0.000	0.000	0.000	0.000
205	A	623	HIS	0	-0.049	-0.028	24.136	-0.418	-0.418	0.000	0.000	0.000	0.000
206	A	624	LEU	0	0.071	0.032	18.989	-0.291	-0.291	0.000	0.000	0.000	0.000
207	A	625	LYS	1	0.857	0.943	18.226	12.789	12.789	0.000	0.000	0.000	0.000
208	A	626	ILE	0	0.007	-0.004	20.587	-0.264	-0.264	0.000	0.000	0.000	0.000
209	A	627	PHE	0	-0.011	-0.013	19.262	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	628	HIS	0	0.011	-0.002	16.591	-0.207	-0.207	0.000	0.000	0.000	0.000
211	A	629	SER	0	-0.073	-0.012	17.951	-0.513	-0.513	0.000	0.000	0.000	0.000
212	A	630	LEU	0	-0.025	-0.016	20.198	-0.083	-0.083	0.000	0.000	0.000	0.000
213	A	631	GLN	0	-0.059	-0.006	18.230	-0.275	-0.275	0.000	0.000	0.000	0.000
214	A	653	TRP	0	0.044	-0.007	26.441	0.035	0.035	0.000	0.000	0.000	0.000
215	A	654	LEU	0	-0.089	-0.042	24.555	-0.165	-0.165	0.000	0.000	0.000	0.000
216	A	655	ARG	1	1.001	1.046	28.619	9.773	9.773	0.000	0.000	0.000	0.000
217	A	656	GLN	0	-0.012	-0.020	27.238	-0.366	-0.366	0.000	0.000	0.000	0.000
218	A	657	TYR	0	0.019	0.002	26.571	0.359	0.359	0.000	0.000	0.000	0.000
219	A	658	GLU	-1	-0.821	-0.911	26.784	-9.629	-9.629	0.000	0.000	0.000	0.000
220	A	659	PRO	0	-0.031	-0.001	28.775	-0.106	-0.106	0.000	0.000	0.000	0.000
221	A	675	PHE	0	0.025	-0.003	45.744	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	676	ILE	0	0.117	0.066	49.990	0.075	0.075	0.000	0.000	0.000	0.000
223	A	677	ASN	0	0.013	-0.015	53.622	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	678	LYS	1	1.019	1.004	54.535	4.989	4.989	0.000	0.000	0.000	0.000
225	A	679	GLU	-1	-0.809	-0.916	51.201	-5.755	-5.755	0.000	0.000	0.000	0.000
226	A	680	LEU	0	-0.037	-0.013	51.346	-0.075	-0.075	0.000	0.000	0.000	0.000
227	A	681	ILE	0	-0.018	-0.013	53.753	0.015	0.015	0.000	0.000	0.000	0.000
228	A	682	LEU	0	0.010	0.014	54.875	0.050	0.050	0.000	0.000	0.000	0.000
229	A	683	PHE	0	-0.023	-0.013	50.222	0.005	0.005	0.000	0.000	0.000	0.000
230	A	684	SER	0	-0.010	-0.016	54.766	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	685	LEU	0	-0.017	-0.007	56.931	0.051	0.051	0.000	0.000	0.000	0.000
232	A	686	ALA	0	0.045	0.025	56.303	0.048	0.048	0.000	0.000	0.000	0.000
233	A	687	ASP	-1	-0.774	-0.886	55.102	-5.432	-5.432	0.000	0.000	0.000	0.000
234	A	688	ASN	0	0.010	-0.004	56.959	0.003	0.003	0.000	0.000	0.000	0.000
235	A	689	ILE	0	-0.003	0.014	60.428	0.047	0.047	0.000	0.000	0.000	0.000
236	A	690	ARG	1	0.935	0.968	52.980	5.563	5.563	0.000	0.000	0.000	0.000
237	A	691	SER	0	-0.068	-0.040	57.532	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	692	ILE	0	-0.068	-0.025	59.913	0.015	0.015	0.000	0.000	0.000	0.000
239	A	693	PRO	0	0.027	0.017	63.602	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	694	ASN	0	0.032	0.004	66.300	0.073	0.073	0.000	0.000	0.000	0.000
241	A	695	VAL	0	0.015	-0.003	69.538	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	696	LEU	0	-0.036	0.004	72.660	0.047	0.047	0.000	0.000	0.000	0.000
243	A	697	ASP	-1	-0.720	-0.867	70.641	-4.361	-4.361	0.000	0.000	0.000	0.000
244	A	698	GLY	0	-0.013	-0.007	70.140	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	699	PHE	0	-0.067	-0.016	66.835	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	700	LYS	1	0.839	0.915	60.222	5.022	5.022	0.000	0.000	0.000	0.000
247	A	701	PRO	0	0.050	0.008	61.374	0.017	0.017	0.000	0.000	0.000	0.000
248	A	702	GLY	0	0.058	0.038	60.308	0.010	0.010	0.000	0.000	0.000	0.000
249	A	703	GLN	0	0.037	-0.002	61.137	0.019	0.019	0.000	0.000	0.000	0.000
250	A	704	ARG	1	0.834	0.920	63.737	4.556	4.556	0.000	0.000	0.000	0.000
251	A	705	LYS	1	0.845	0.923	60.337	4.986	4.986	0.000	0.000	0.000	0.000
252	A	706	VAL	0	0.039	0.011	61.532	0.016	0.016	0.000	0.000	0.000	0.000
253	A	707	LEU	0	-0.008	0.008	64.176	0.028	0.028	0.000	0.000	0.000	0.000
254	A	708	TYR	0	0.022	0.016	66.371	0.067	0.067	0.000	0.000	0.000	0.000
255	A	709	GLY	0	0.034	0.015	65.514	0.035	0.035	0.000	0.000	0.000	0.000
256	A	710	CYS	0	-0.074	-0.048	66.376	0.004	0.004	0.000	0.000	0.000	0.000
257	A	711	PHE	0	-0.072	-0.041	68.512	0.055	0.055	0.000	0.000	0.000	0.000
258	A	712	LYS	1	0.957	0.992	68.328	4.452	4.452	0.000	0.000	0.000	0.000
259	A	713	LYS	1	0.890	0.960	64.775	4.772	4.772	0.000	0.000	0.000	0.000
260	A	714	ASN	0	-0.025	-0.010	69.635	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	715	LEU	0	-0.022	-0.017	66.795	0.012	0.012	0.000	0.000	0.000	0.000
262	A	716	LYS	1	0.937	0.973	71.408	4.080	4.080	0.000	0.000	0.000	0.000
263	A	717	SER	0	0.044	0.025	69.434	0.035	0.035	0.000	0.000	0.000	0.000
264	A	718	GLU	-1	-0.892	-0.939	66.970	-4.688	-4.688	0.000	0.000	0.000	0.000
265	A	719	LEU	0	-0.048	-0.036	63.349	-0.027	-0.027	0.000	0.000	0.000	0.000
266	A	720	LYS	1	0.976	1.003	57.593	5.339	5.339	0.000	0.000	0.000	0.000
267	A	721	VAL	0	0.039	0.018	57.805	0.000	0.000	0.000	0.000	0.000	0.000
268	A	722	ALA	0	-0.036	-0.024	55.096	-0.039	-0.039	0.000	0.000	0.000	0.000
269	A	723	GLN	0	-0.030	-0.022	56.708	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	724	LEU	0	-0.003	0.000	59.280	0.007	0.007	0.000	0.000	0.000	0.000
271	A	725	ALA	0	0.050	0.024	56.405	0.030	0.030	0.000	0.000	0.000	0.000
272	A	726	PRO	0	0.013	0.007	55.608	0.013	0.013	0.000	0.000	0.000	0.000
273	A	727	TYR	0	-0.012	0.000	57.294	0.024	0.024	0.000	0.000	0.000	0.000
274	A	728	VAL	0	0.025	0.011	60.440	0.051	0.051	0.000	0.000	0.000	0.000
275	A	729	SER	0	-0.043	-0.012	55.121	0.040	0.040	0.000	0.000	0.000	0.000
276	A	730	GLU	-1	-0.954	-0.966	57.906	-5.154	-5.154	0.000	0.000	0.000	0.000
277	A	731	CYS	0	-0.030	-0.011	59.324	0.076	0.076	0.000	0.000	0.000	0.000
278	A	732	THR	0	-0.062	-0.075	61.374	0.059	0.059	0.000	0.000	0.000	0.000
279	A	733	ALA	0	0.075	0.046	58.626	0.011	0.011	0.000	0.000	0.000	0.000
280	A	734	TYR	0	-0.070	-0.030	55.167	0.037	0.037	0.000	0.000	0.000	0.000
281	A	735	HIS	0	0.079	0.043	52.893	-0.099	-0.099	0.000	0.000	0.000	0.000
282	A	736	HIS	0	0.048	0.013	48.898	0.036	0.036	0.000	0.000	0.000	0.000
283	A	737	GLY	0	-0.025	-0.010	50.757	-0.084	-0.084	0.000	0.000	0.000	0.000
284	A	738	GLU	-1	-0.923	-0.966	51.780	-5.239	-5.239	0.000	0.000	0.000	0.000
285	A	739	GLN	0	-0.011	-0.002	52.616	-0.133	-0.133	0.000	0.000	0.000	0.000
286	A	740	SER	0	0.062	0.033	51.674	0.061	0.061	0.000	0.000	0.000	0.000
287	A	741	LEU	0	0.051	0.025	53.364	0.087	0.087	0.000	0.000	0.000	0.000
288	A	742	ALA	0	0.057	0.017	54.509	0.105	0.105	0.000	0.000	0.000	0.000
289	A	743	GLN	0	0.030	0.014	53.152	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	744	THR	0	-0.032	-0.014	56.362	0.089	0.089	0.000	0.000	0.000	0.000
291	A	745	ILE	0	-0.028	-0.016	59.217	0.097	0.097	0.000	0.000	0.000	0.000
292	A	746	ILE	0	-0.005	-0.015	56.737	0.081	0.081	0.000	0.000	0.000	0.000
293	A	747	GLY	0	-0.001	0.008	60.338	0.059	0.059	0.000	0.000	0.000	0.000
294	A	748	LEU	0	-0.025	-0.018	61.773	0.079	0.079	0.000	0.000	0.000	0.000
295	A	749	ALA	0	0.003	-0.002	64.083	0.084	0.084	0.000	0.000	0.000	0.000
296	A	750	GLN	0	-0.055	-0.012	59.655	0.069	0.069	0.000	0.000	0.000	0.000
297	A	751	ASN	0	0.083	0.044	64.906	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	752	PHE	0	0.009	0.027	62.138	0.059	0.059	0.000	0.000	0.000	0.000
299	A	753	VAL	0	0.032	0.013	67.307	0.006	0.006	0.000	0.000	0.000	0.000
300	A	754	GLY	0	0.047	0.013	66.824	-0.063	-0.063	0.000	0.000	0.000	0.000
301	A	755	SER	0	-0.123	-0.067	65.003	-0.032	-0.032	0.000	0.000	0.000	0.000
302	A	756	ASN	0	-0.053	-0.024	65.881	0.044	0.044	0.000	0.000	0.000	0.000
303	A	757	ASN	0	0.001	0.000	69.051	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	758	ILE	0	-0.001	-0.013	72.267	0.048	0.048	0.000	0.000	0.000	0.000
305	A	759	TYR	0	-0.097	-0.045	68.761	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	760	LEU	0	0.026	0.007	69.378	0.038	0.038	0.000	0.000	0.000	0.000
307	A	761	LEU	0	0.010	0.015	64.992	0.032	0.032	0.000	0.000	0.000	0.000
308	A	762	LEU	0	0.026	0.000	68.521	0.006	0.006	0.000	0.000	0.000	0.000
309	A	763	PRO	0	-0.001	0.023	65.322	-0.061	-0.061	0.000	0.000	0.000	0.000
310	A	764	ASN	0	-0.004	0.017	65.953	0.038	0.038	0.000	0.000	0.000	0.000
311	A	765	GLY	0	0.039	-0.007	62.750	-0.072	-0.072	0.000	0.000	0.000	0.000
312	A	766	ALA	0	0.019	0.017	59.536	0.042	0.042	0.000	0.000	0.000	0.000
313	A	767	PHE	0	0.008	0.005	59.668	-0.109	-0.109	0.000	0.000	0.000	0.000
314	A	768	GLY	0	0.025	0.013	59.660	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	769	THR	0	0.003	0.002	60.522	0.108	0.108	0.000	0.000	0.000	0.000
316	A	770	ARG	1	0.970	0.957	61.745	4.475	4.475	0.000	0.000	0.000	0.000
317	A	771	ALA	0	0.042	0.022	60.532	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	772	THR	0	-0.005	-0.007	55.906	-0.050	-0.050	0.000	0.000	0.000	0.000
319	A	773	GLY	0	0.000	-0.003	57.900	-0.061	-0.061	0.000	0.000	0.000	0.000
320	A	774	GLY	0	-0.058	-0.030	59.468	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	775	LYS	1	0.914	0.951	53.904	5.492	5.492	0.000	0.000	0.000	0.000
322	A	776	ASP	-1	-0.846	-0.916	54.070	-5.415	-5.415	0.000	0.000	0.000	0.000
323	A	777	ALA	0	-0.007	0.014	55.832	0.047	0.047	0.000	0.000	0.000	0.000
324	A	778	ALA	0	-0.001	0.008	54.873	-0.118	-0.118	0.000	0.000	0.000	0.000
325	A	779	ALA	0	-0.001	-0.010	52.164	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	780	ALA	0	0.093	0.034	53.934	0.082	0.082	0.000	0.000	0.000	0.000
327	A	781	ARG	1	0.931	0.949	48.276	6.273	6.273	0.000	0.000	0.000	0.000
328	A	782	TYR	0	-0.054	-0.040	51.945	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	783	ILE	0	-0.003	0.034	57.527	0.075	0.075	0.000	0.000	0.000	0.000
330	A	784	TYR	0	0.021	0.010	60.320	-0.069	-0.069	0.000	0.000	0.000	0.000
331	A	785	THR	0	-0.043	-0.043	63.372	0.016	0.016	0.000	0.000	0.000	0.000
332	A	786	GLU	-1	-0.855	-0.938	65.655	-4.402	-4.402	0.000	0.000	0.000	0.000
333	A	787	LEU	0	0.010	0.007	68.863	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	788	ASN	0	-0.015	0.001	71.315	0.086	0.086	0.000	0.000	0.000	0.000
335	A	789	LYS	1	0.924	0.961	73.497	3.890	3.890	0.000	0.000	0.000	0.000
336	A	790	LEU	0	-0.031	-0.016	76.819	0.046	0.046	0.000	0.000	0.000	0.000
337	A	791	THR	0	0.042	0.007	72.433	0.041	0.041	0.000	0.000	0.000	0.000
338	A	792	ARG	1	0.836	0.903	75.567	4.095	4.095	0.000	0.000	0.000	0.000
339	A	793	LYS	1	0.894	0.956	77.858	3.834	3.834	0.000	0.000	0.000	0.000
340	A	794	ILE	0	0.005	0.021	75.836	0.035	0.035	0.000	0.000	0.000	0.000
341	A	795	PHE	0	0.009	-0.004	72.544	0.014	0.014	0.000	0.000	0.000	0.000
342	A	796	HIS	0	0.061	0.028	77.338	-0.040	-0.040	0.000	0.000	0.000	0.000
343	A	797	PRO	0	0.034	0.011	79.019	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	798	ALA	0	-0.018	0.000	80.029	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	799	ASP	-1	-0.729	-0.852	79.877	-3.772	-3.772	0.000	0.000	0.000	0.000
346	A	800	ASP	-1	-0.814	-0.899	76.506	-4.098	-4.098	0.000	0.000	0.000	0.000
347	A	801	PRO	0	-0.057	-0.030	77.798	-0.041	-0.041	0.000	0.000	0.000	0.000
348	A	802	LEU	0	-0.040	-0.011	80.196	0.013	0.013	0.000	0.000	0.000	0.000
349	A	803	TYR	0	-0.013	0.015	74.851	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	804	LYS	1	0.966	0.994	73.127	4.182	4.182	0.000	0.000	0.000	0.000
351	A	805	TYR	0	-0.082	-0.050	70.981	-0.061	-0.061	0.000	0.000	0.000	0.000
352	A	806	ILE	0	0.001	0.011	65.857	0.024	0.024	0.000	0.000	0.000	0.000
353	A	807	GLN	0	-0.016	-0.015	67.404	-0.051	-0.051	0.000	0.000	0.000	0.000
354	A	808	GLU	-1	-0.963	-0.984	61.484	-4.996	-4.996	0.000	0.000	0.000	0.000
355	A	809	ASP	-1	-0.874	-0.953	60.255	-5.020	-5.020	0.000	0.000	0.000	0.000
356	A	810	GLU	-1	-0.971	-0.968	62.812	-4.766	-4.766	0.000	0.000	0.000	0.000
357	A	811	LYS	1	0.859	0.955	61.492	5.004	5.004	0.000	0.000	0.000	0.000
358	A	812	THR	0	-0.021	-0.003	66.160	0.015	0.015	0.000	0.000	0.000	0.000
359	A	813	VAL	0	-0.045	-0.013	63.498	-0.027	-0.027	0.000	0.000	0.000	0.000
360	A	814	GLU	-1	-0.832	-0.922	64.910	-4.681	-4.681	0.000	0.000	0.000	0.000
361	A	815	PRO	0	-0.002	-0.013	68.208	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	816	GLU	-1	-0.918	-0.964	69.292	-4.313	-4.313	0.000	0.000	0.000	0.000
363	A	817	TRP	0	-0.059	-0.041	69.617	-0.037	-0.037	0.000	0.000	0.000	0.000
364	A	818	TYR	0	0.013	0.011	70.008	0.009	0.009	0.000	0.000	0.000	0.000
365	A	819	LEU	0	-0.024	-0.027	73.952	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	820	PRO	0	-0.039	-0.005	75.127	0.043	0.043	0.000	0.000	0.000	0.000
367	A	821	ILE	0	0.017	-0.001	77.813	0.025	0.025	0.000	0.000	0.000	0.000
368	A	822	LEU	0	0.008	0.012	78.631	0.051	0.051	0.000	0.000	0.000	0.000
369	A	823	PRO	0	0.060	0.017	77.121	-0.049	-0.049	0.000	0.000	0.000	0.000
370	A	824	MET	0	0.064	0.030	72.612	0.006	0.006	0.000	0.000	0.000	0.000
371	A	825	ILE	0	-0.003	0.014	69.784	-0.047	-0.047	0.000	0.000	0.000	0.000
372	A	826	LEU	0	-0.046	-0.009	72.310	-0.026	-0.026	0.000	0.000	0.000	0.000
373	A	827	VAL	0	0.015	0.008	74.075	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	828	ASN	0	0.009	-0.016	69.393	0.024	0.024	0.000	0.000	0.000	0.000
375	A	829	GLY	0	0.044	0.049	69.573	-0.044	-0.044	0.000	0.000	0.000	0.000
376	A	830	ALA	0	-0.048	-0.037	66.233	-0.036	-0.036	0.000	0.000	0.000	0.000
377	A	831	GLU	-1	-0.919	-0.960	61.307	-4.930	-4.930	0.000	0.000	0.000	0.000
378	A	832	GLY	0	-0.019	0.001	60.059	-0.056	-0.056	0.000	0.000	0.000	0.000
379	A	833	ILE	0	-0.005	-0.004	56.444	0.043	0.043	0.000	0.000	0.000	0.000
380	A	834	GLY	0	0.038	0.025	57.139	-0.084	-0.084	0.000	0.000	0.000	0.000
381	A	835	THR	0	-0.052	-0.029	54.384	-0.069	-0.069	0.000	0.000	0.000	0.000
382	A	836	GLY	0	-0.019	-0.013	57.349	0.050	0.050	0.000	0.000	0.000	0.000
383	A	837	TRP	0	0.041	0.023	60.048	0.093	0.093	0.000	0.000	0.000	0.000
384	A	838	SER	0	-0.006	-0.012	60.562	-0.079	-0.079	0.000	0.000	0.000	0.000
385	A	839	THR	0	-0.057	-0.038	62.259	0.075	0.075	0.000	0.000	0.000	0.000
386	A	840	TYR	0	0.027	0.008	64.033	-0.084	-0.084	0.000	0.000	0.000	0.000
387	A	841	ILE	0	-0.017	0.013	66.357	0.063	0.063	0.000	0.000	0.000	0.000
388	A	842	PRO	0	-0.003	0.014	69.120	-0.047	-0.047	0.000	0.000	0.000	0.000
389	A	843	PRO	0	0.028	0.014	69.803	0.032	0.032	0.000	0.000	0.000	0.000
390	A	844	PHE	0	0.027	0.019	72.501	0.024	0.024	0.000	0.000	0.000	0.000
391	A	845	ASN	0	0.077	0.029	76.318	-0.033	-0.033	0.000	0.000	0.000	0.000
392	A	846	PRO	0	0.032	0.006	77.449	0.036	0.036	0.000	0.000	0.000	0.000
393	A	847	LEU	0	0.005	0.001	80.009	0.037	0.037	0.000	0.000	0.000	0.000
394	A	848	GLU	-1	-0.914	-0.961	82.293	-3.740	-3.740	0.000	0.000	0.000	0.000
395	A	849	ILE	0	-0.041	-0.009	77.878	0.028	0.028	0.000	0.000	0.000	0.000
396	A	850	ILE	0	0.004	-0.015	82.396	0.025	0.025	0.000	0.000	0.000	0.000
397	A	851	LYS	1	0.815	0.924	85.019	3.523	3.523	0.000	0.000	0.000	0.000
398	A	852	ASN	0	0.078	0.021	83.883	0.074	0.074	0.000	0.000	0.000	0.000
399	A	853	ILE	0	-0.051	-0.009	82.509	0.011	0.011	0.000	0.000	0.000	0.000
400	A	854	ARG	1	0.827	0.871	86.501	3.536	3.536	0.000	0.000	0.000	0.000
401	A	855	HIS	0	0.004	0.026	89.270	0.013	0.013	0.000	0.000	0.000	0.000
402	A	856	LEU	0	0.024	0.018	85.513	0.024	0.024	0.000	0.000	0.000	0.000
403	A	857	MET	0	-0.141	-0.058	89.505	0.022	0.022	0.000	0.000	0.000	0.000
404	A	858	ASN	0	-0.050	-0.026	91.758	0.054	0.054	0.000	0.000	0.000	0.000
405	A	859	ASP	-1	-0.945	-0.950	93.583	-3.288	-3.288	0.000	0.000	0.000	0.000
406	A	860	GLU	-1	-0.905	-0.944	93.325	-3.278	-3.278	0.000	0.000	0.000	0.000
407	A	861	GLU	-1	-0.966	-0.991	91.664	-3.370	-3.370	0.000	0.000	0.000	0.000
408	A	862	LEU	0	-0.058	-0.031	85.063	-0.017	-0.017	0.000	0.000	0.000	0.000
409	A	863	GLU	-1	-0.829	-0.913	87.501	-3.472	-3.472	0.000	0.000	0.000	0.000
410	A	864	GLN	0	-0.048	-0.029	81.462	-0.012	-0.012	0.000	0.000	0.000	0.000
411	A	865	MET	0	-0.003	0.016	80.399	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	866	HIS	0	0.063	0.050	78.561	-0.085	-0.085	0.000	0.000	0.000	0.000
413	A	867	PRO	0	-0.044	-0.026	73.641	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	868	TRP	0	0.019	-0.007	75.100	0.020	0.020	0.000	0.000	0.000	0.000
415	A	869	PHE	0	0.021	0.003	69.176	-0.052	-0.052	0.000	0.000	0.000	0.000
416	A	870	ARG	1	0.848	0.908	69.951	4.413	4.413	0.000	0.000	0.000	0.000
417	A	871	GLY	0	-0.055	-0.035	73.170	-0.057	-0.057	0.000	0.000	0.000	0.000
418	A	872	TRP	0	-0.071	-0.029	71.563	-0.009	-0.009	0.000	0.000	0.000	0.000
419	A	873	THR	0	-0.026	-0.031	74.373	0.061	0.061	0.000	0.000	0.000	0.000
420	A	874	GLY	0	0.007	0.023	75.230	0.034	0.034	0.000	0.000	0.000	0.000
421	A	875	THR	0	0.015	0.003	76.178	0.035	0.035	0.000	0.000	0.000	0.000
422	A	876	ILE	0	-0.012	-0.015	74.507	-0.069	-0.069	0.000	0.000	0.000	0.000
423	A	877	GLU	-1	-0.818	-0.897	77.016	-3.909	-3.909	0.000	0.000	0.000	0.000
424	A	878	GLU	-1	-0.903	-0.963	77.349	-3.895	-3.895	0.000	0.000	0.000	0.000
425	A	879	ILE	0	-0.071	-0.045	74.254	0.019	0.019	0.000	0.000	0.000	0.000
426	A	880	GLU	-1	-0.923	-0.967	75.881	-4.035	-4.035	0.000	0.000	0.000	0.000
427	A	881	PRO	0	0.045	0.024	78.017	-0.044	-0.044	0.000	0.000	0.000	0.000
428	A	882	LEU	0	-0.030	-0.019	74.375	-0.046	-0.046	0.000	0.000	0.000	0.000
429	A	883	ARG	1	0.895	0.956	71.052	4.165	4.165	0.000	0.000	0.000	0.000
430	A	884	TYR	0	0.044	-0.008	73.343	0.025	0.025	0.000	0.000	0.000	0.000
431	A	885	ARG	1	0.848	0.924	72.544	4.028	4.028	0.000	0.000	0.000	0.000
432	A	886	MET	0	-0.063	0.005	69.136	0.058	0.058	0.000	0.000	0.000	0.000
433	A	887	TYR	0	-0.010	-0.016	71.949	-0.085	-0.085	0.000	0.000	0.000	0.000
434	A	888	GLY	0	-0.004	0.000	72.083	0.004	0.004	0.000	0.000	0.000	0.000
435	A	889	ARG	1	0.899	0.916	72.986	4.128	4.128	0.000	0.000	0.000	0.000
436	A	890	ILE	0	-0.059	-0.028	72.127	-0.054	-0.054	0.000	0.000	0.000	0.000
437	A	891	GLU	-1	-0.882	-0.928	75.380	-3.896	-3.896	0.000	0.000	0.000	0.000
438	A	892	GLN	0	-0.007	0.008	77.455	-0.041	-0.041	0.000	0.000	0.000	0.000
439	A	893	ILE	0	-0.005	0.003	76.525	0.053	0.053	0.000	0.000	0.000	0.000
440	A	894	GLY	0	0.035	0.012	80.106	0.028	0.028	0.000	0.000	0.000	0.000
441	A	895	ASP	-1	-0.918	-0.963	79.913	-3.876	-3.876	0.000	0.000	0.000	0.000
442	A	896	ASN	0	-0.118	-0.076	75.443	0.006	0.006	0.000	0.000	0.000	0.000
443	A	897	VAL	0	0.042	0.025	74.784	-0.079	-0.079	0.000	0.000	0.000	0.000
444	A	898	LEU	0	-0.011	-0.018	72.762	0.066	0.066	0.000	0.000	0.000	0.000
445	A	899	GLU	-1	-0.899	-0.943	73.211	-4.191	-4.191	0.000	0.000	0.000	0.000
446	A	900	ILE	0	-0.041	-0.027	68.942	0.033	0.033	0.000	0.000	0.000	0.000
447	A	901	THR	0	0.055	0.014	71.905	-0.026	-0.026	0.000	0.000	0.000	0.000
448	A	902	GLU	-1	-0.784	-0.854	71.676	-4.339	-4.339	0.000	0.000	0.000	0.000
449	A	903	LEU	0	-0.035	-0.021	66.007	-0.028	-0.028	0.000	0.000	0.000	0.000
450	A	904	PRO	0	-0.009	0.006	67.859	0.034	0.034	0.000	0.000	0.000	0.000
451	A	905	ALA	0	0.069	0.029	68.081	-0.063	-0.063	0.000	0.000	0.000	0.000
452	A	906	ARG	1	0.905	0.948	62.939	4.780	4.780	0.000	0.000	0.000	0.000
453	A	907	THR	0	-0.031	0.004	63.434	-0.099	-0.099	0.000	0.000	0.000	0.000
454	A	908	TRP	0	-0.031	-0.008	59.351	0.046	0.046	0.000	0.000	0.000	0.000
455	A	909	THR	0	0.075	0.025	62.002	-0.029	-0.029	0.000	0.000	0.000	0.000
456	A	910	SER	0	-0.008	-0.007	57.201	-0.018	-0.018	0.000	0.000	0.000	0.000
457	A	911	THR	0	0.001	-0.003	58.666	-0.073	-0.073	0.000	0.000	0.000	0.000
458	A	912	ILE	0	0.018	0.017	59.672	-0.018	-0.018	0.000	0.000	0.000	0.000
459	A	913	LYS	1	0.912	0.957	58.377	5.206	5.206	0.000	0.000	0.000	0.000
460	A	914	GLU	-1	-0.933	-0.968	54.929	-5.649	-5.649	0.000	0.000	0.000	0.000
461	A	915	TYR	0	-0.081	-0.026	58.285	-0.065	-0.065	0.000	0.000	0.000	0.000
462	A	916	LEU	0	-0.002	-0.013	60.513	0.020	0.020	0.000	0.000	0.000	0.000
463	A	917	LEU	0	0.016	-0.007	57.068	0.015	0.015	0.000	0.000	0.000	0.000
464	A	918	LEU	0	-0.030	0.000	55.439	-0.038	-0.038	0.000	0.000	0.000	0.000
465	A	919	GLY	0	-0.002	-0.007	58.521	-0.012	-0.012	0.000	0.000	0.000	0.000
466	A	920	LEU	0	-0.018	0.011	61.440	0.054	0.054	0.000	0.000	0.000	0.000
467	A	921	SER	0	-0.044	-0.026	57.798	0.020	0.020	0.000	0.000	0.000	0.000
468	A	922	GLY	0	-0.009	-0.015	57.408	-0.078	-0.078	0.000	0.000	0.000	0.000
469	A	923	ASN	0	0.053	0.036	53.718	-0.015	-0.015	0.000	0.000	0.000	0.000
470	A	924	ASP	-1	-0.886	-0.959	50.804	-5.891	-5.891	0.000	0.000	0.000	0.000
471	A	925	LYS	1	0.892	0.937	53.660	5.578	5.578	0.000	0.000	0.000	0.000
472	A	926	ILE	0	-0.039	-0.015	55.998	0.099	0.099	0.000	0.000	0.000	0.000
473	A	927	LYS	1	0.941	0.969	58.641	5.166	5.166	0.000	0.000	0.000	0.000
474	A	928	PRO	0	-0.040	-0.011	60.151	0.042	0.042	0.000	0.000	0.000	0.000
475	A	929	TRP	0	-0.008	0.014	62.893	0.077	0.077	0.000	0.000	0.000	0.000
476	A	930	ILE	0	-0.037	-0.012	64.165	0.098	0.098	0.000	0.000	0.000	0.000
477	A	931	LYS	1	0.876	0.937	65.809	4.498	4.498	0.000	0.000	0.000	0.000
478	A	932	ASP	-1	-0.857	-0.943	66.601	-4.729	-4.729	0.000	0.000	0.000	0.000
479	A	933	MET	0	-0.091	-0.037	63.122	0.058	0.058	0.000	0.000	0.000	0.000
480	A	934	GLU	-1	-0.866	-0.933	66.278	-4.563	-4.563	0.000	0.000	0.000	0.000
481	A	935	GLU	-1	-0.880	-0.950	62.754	-4.971	-4.971	0.000	0.000	0.000	0.000
482	A	936	GLN	0	0.008	-0.001	67.119	0.036	0.036	0.000	0.000	0.000	0.000
483	A	937	HIS	0	-0.046	-0.024	65.015	0.097	0.097	0.000	0.000	0.000	0.000
484	A	938	ASP	-1	-0.895	-0.913	68.382	-4.413	-4.413	0.000	0.000	0.000	0.000
485	A	939	ASP	-1	-0.889	-0.947	68.918	-4.550	-4.550	0.000	0.000	0.000	0.000
486	A	940	ASN	0	-0.117	-0.065	70.299	-0.042	-0.042	0.000	0.000	0.000	0.000
487	A	941	ILE	0	-0.067	-0.045	68.124	-0.054	-0.054	0.000	0.000	0.000	0.000
488	A	942	LYS	1	0.969	0.968	69.527	4.284	4.284	0.000	0.000	0.000	0.000
489	A	943	PHE	0	-0.047	-0.014	64.305	-0.055	-0.055	0.000	0.000	0.000	0.000
490	A	944	ILE	0	0.041	0.021	69.470	0.063	0.063	0.000	0.000	0.000	0.000
491	A	945	ILE	0	-0.009	-0.004	68.185	-0.080	-0.080	0.000	0.000	0.000	0.000
492	A	946	THR	0	0.041	0.025	70.208	0.100	0.100	0.000	0.000	0.000	0.000
493	A	947	LEU	0	-0.022	-0.018	69.282	-0.078	-0.078	0.000	0.000	0.000	0.000
494	A	948	SER	0	0.029	0.018	70.965	0.058	0.058	0.000	0.000	0.000	0.000
495	A	949	PRO	0	0.039	0.005	72.925	-0.006	-0.006	0.000	0.000	0.000	0.000
496	A	950	GLU	-1	-0.897	-0.948	70.537	-4.395	-4.395	0.000	0.000	0.000	0.000
497	A	951	GLU	-1	-0.821	-0.927	68.590	-4.575	-4.575	0.000	0.000	0.000	0.000
498	A	952	MET	0	-0.054	0.021	72.147	0.012	0.012	0.000	0.000	0.000	0.000
499	A	953	ALA	0	0.027	0.011	74.920	0.034	0.034	0.000	0.000	0.000	0.000
500	A	954	LYS	1	0.873	0.935	68.595	4.542	4.542	0.000	0.000	0.000	0.000
501	A	955	THR	0	-0.026	-0.035	72.079	-0.049	-0.049	0.000	0.000	0.000	0.000
502	A	956	ARG	1	0.870	0.941	73.507	3.959	3.959	0.000	0.000	0.000	0.000
503	A	957	LYS	1	0.910	0.980	71.964	4.317	4.317	0.000	0.000	0.000	0.000
504	A	958	ILE	0	-0.102	-0.060	69.202	-0.006	-0.006	0.000	0.000	0.000	0.000
505	A	959	GLY	0	0.084	0.049	73.174	0.002	0.002	0.000	0.000	0.000	0.000
506	A	960	PHE	0	0.031	-0.011	72.477	-0.063	-0.063	0.000	0.000	0.000	0.000
507	A	961	TYR	0	0.078	0.038	72.036	-0.073	-0.073	0.000	0.000	0.000	0.000
508	A	962	GLU	-1	-0.858	-0.932	70.114	-4.316	-4.316	0.000	0.000	0.000	0.000
509	A	963	ARG	1	0.836	0.939	65.855	4.560	4.560	0.000	0.000	0.000	0.000
510	A	964	PHE	0	0.014	-0.012	67.018	-0.085	-0.085	0.000	0.000	0.000	0.000
511	A	965	LYS	1	0.888	0.958	60.800	4.960	4.960	0.000	0.000	0.000	0.000
512	A	966	LEU	0	0.006	0.010	67.013	-0.033	-0.033	0.000	0.000	0.000	0.000
513	A	967	ILE	0	0.036	0.012	68.945	0.062	0.062	0.000	0.000	0.000	0.000
514	A	968	SER	0	-0.061	-0.023	66.738	-0.089	-0.089	0.000	0.000	0.000	0.000
515	A	969	PRO	0	0.014	-0.001	66.712	0.060	0.060	0.000	0.000	0.000	0.000
516	A	970	ILE	0	0.022	0.014	68.319	-0.064	-0.064	0.000	0.000	0.000	0.000
517	A	971	SER	0	-0.031	-0.020	68.218	0.073	0.073	0.000	0.000	0.000	0.000
518	A	972	LEU	0	0.033	0.013	69.748	-0.047	-0.047	0.000	0.000	0.000	0.000
519	A	973	MET	0	0.028	0.015	69.994	0.001	0.001	0.000	0.000	0.000	0.000
520	A	974	ASN	0	-0.064	-0.042	64.275	0.026	0.026	0.000	0.000	0.000	0.000
521	A	975	MET	0	0.020	0.043	67.701	-0.060	-0.060	0.000	0.000	0.000	0.000
522	A	976	VAL	0	-0.018	-0.010	66.323	0.051	0.051	0.000	0.000	0.000	0.000
523	A	977	ALA	0	0.003	0.003	68.032	-0.039	-0.039	0.000	0.000	0.000	0.000
524	A	978	PHE	0	-0.053	-0.017	63.979	0.006	0.006	0.000	0.000	0.000	0.000
525	A	979	ASP	-1	-0.722	-0.863	69.723	-4.163	-4.163	0.000	0.000	0.000	0.000
526	A	980	PRO	0	-0.010	-0.023	72.777	-0.048	-0.048	0.000	0.000	0.000	0.000
527	A	981	HIS	0	0.013	0.015	74.346	-0.028	-0.028	0.000	0.000	0.000	0.000
528	A	982	GLY	0	-0.015	0.003	70.171	-0.040	-0.040	0.000	0.000	0.000	0.000
529	A	983	LYS	1	0.790	0.888	68.816	4.274	4.274	0.000	0.000	0.000	0.000
530	A	984	ILE	0	-0.040	-0.009	64.781	0.031	0.031	0.000	0.000	0.000	0.000
531	A	985	LYS	1	0.936	0.979	68.749	4.042	4.042	0.000	0.000	0.000	0.000
532	A	986	LYS	1	0.905	0.946	69.292	4.332	4.332	0.000	0.000	0.000	0.000
533	A	987	TYR	0	-0.040	-0.036	71.602	0.034	0.034	0.000	0.000	0.000	0.000
534	A	988	ASN	0	-0.034	-0.021	74.123	-0.064	-0.064	0.000	0.000	0.000	0.000
535	A	989	SER	0	0.036	0.012	76.489	0.040	0.040	0.000	0.000	0.000	0.000
536	A	990	VAL	0	0.077	0.032	76.371	-0.021	-0.021	0.000	0.000	0.000	0.000
537	A	991	ASN	0	0.084	0.032	78.246	-0.025	-0.025	0.000	0.000	0.000	0.000
538	A	992	GLU	-1	-0.889	-0.932	77.706	-3.944	-3.944	0.000	0.000	0.000	0.000
539	A	993	ILE	0	-0.019	-0.013	73.774	-0.005	-0.005	0.000	0.000	0.000	0.000
540	A	994	LEU	0	-0.013	-0.010	77.720	-0.007	-0.007	0.000	0.000	0.000	0.000
541	A	995	SER	0	0.022	-0.007	80.488	0.040	0.040	0.000	0.000	0.000	0.000
542	A	996	GLU	-1	-0.825	-0.911	76.468	-4.002	-4.002	0.000	0.000	0.000	0.000
543	A	997	PHE	0	0.007	0.003	77.716	0.010	0.010	0.000	0.000	0.000	0.000
544	A	998	TYR	0	0.045	0.017	79.776	0.021	0.021	0.000	0.000	0.000	0.000
545	A	999	TYR	0	0.029	0.007	83.482	0.019	0.019	0.000	0.000	0.000	0.000
546	A	1000	VAL	0	0.003	0.016	78.908	0.022	0.022	0.000	0.000	0.000	0.000
547	A	1001	ARG	1	0.817	0.888	80.830	3.805	3.805	0.000	0.000	0.000	0.000
548	A	1002	LEU	0	0.014	0.010	82.939	0.029	0.029	0.000	0.000	0.000	0.000
549	A	1003	GLU	-1	-0.903	-0.938	84.410	-3.556	-3.556	0.000	0.000	0.000	0.000
550	A	1004	TYR	0	0.016	-0.024	79.201	0.022	0.022	0.000	0.000	0.000	0.000
551	A	1005	TYR	0	-0.095	-0.054	84.364	-0.018	-0.018	0.000	0.000	0.000	0.000
552	A	1006	GLN	0	-0.043	-0.019	87.023	0.046	0.046	0.000	0.000	0.000	0.000
553	A	1007	LYS	1	0.895	0.956	82.926	3.705	3.705	0.000	0.000	0.000	0.000
554	A	1008	ARG	1	0.802	0.887	83.242	3.706	3.706	0.000	0.000	0.000	0.000
555	A	1009	LYS	1	0.874	0.932	86.687	3.306	3.306	0.000	0.000	0.000	0.000
556	A	1010	ASP	-1	-0.835	-0.919	89.478	-3.401	-3.401	0.000	0.000	0.000	0.000
557	A	1011	HIS	0	-0.034	-0.011	83.924	0.028	0.028	0.000	0.000	0.000	0.000
558	A	1012	MET	0	-0.027	-0.030	87.857	-0.004	-0.004	0.000	0.000	0.000	0.000
559	A	1013	SER	0	-0.007	-0.010	89.800	0.030	0.030	0.000	0.000	0.000	0.000
560	A	1014	GLU	-1	-0.863	-0.922	89.842	-3.455	-3.455	0.000	0.000	0.000	0.000
561	A	1015	ARG	1	0.864	0.930	86.098	3.602	3.602	0.000	0.000	0.000	0.000
562	A	1016	LEU	0	0.000	0.010	91.352	0.022	0.022	0.000	0.000	0.000	0.000
563	A	1017	GLN	0	-0.028	-0.023	94.045	0.038	0.038	0.000	0.000	0.000	0.000
564	A	1018	TRP	0	0.044	0.004	88.575	0.012	0.012	0.000	0.000	0.000	0.000
565	A	1019	GLU	-1	-0.893	-0.960	91.753	-3.419	-3.419	0.000	0.000	0.000	0.000
566	A	1020	VAL	0	0.028	0.021	95.262	0.025	0.025	0.000	0.000	0.000	0.000
567	A	1021	GLU	-1	-0.799	-0.856	98.005	-3.172	-3.172	0.000	0.000	0.000	0.000
568	A	1022	LYS	1	0.936	0.979	91.291	3.456	3.456	0.000	0.000	0.000	0.000
569	A	1023	TYR	0	0.006	-0.015	94.596	0.013	0.013	0.000	0.000	0.000	0.000
570	A	1024	SER	0	-0.024	-0.024	99.655	0.042	0.042	0.000	0.000	0.000	0.000
571	A	1025	PHE	0	0.004	-0.004	100.554	0.036	0.036	0.000	0.000	0.000	0.000
572	A	1026	GLN	0	-0.042	-0.032	95.914	0.015	0.015	0.000	0.000	0.000	0.000
573	A	1027	VAL	0	-0.014	-0.012	101.236	0.016	0.016	0.000	0.000	0.000	0.000
574	A	1028	LYS	1	0.930	0.983	104.377	2.980	2.980	0.000	0.000	0.000	0.000
575	A	1029	PHE	0	0.035	0.005	101.581	0.023	0.023	0.000	0.000	0.000	0.000
576	A	1030	ILE	0	-0.024	-0.011	101.831	0.014	0.014	0.000	0.000	0.000	0.000
577	A	1031	LYS	1	0.882	0.936	105.507	2.855	2.855	0.000	0.000	0.000	0.000
578	A	1032	MET	0	0.039	0.017	108.467	0.010	0.010	0.000	0.000	0.000	0.000
579	A	1033	ILE	0	-0.022	0.003	104.816	0.018	0.018	0.000	0.000	0.000	0.000
580	A	1034	ILE	0	-0.095	-0.039	107.844	0.018	0.018	0.000	0.000	0.000	0.000
581	A	1035	GLU	-1	-0.893	-0.949	110.697	-2.793	-2.793	0.000	0.000	0.000	0.000
582	A	1036	LYS	1	0.870	0.935	112.690	2.787	2.787	0.000	0.000	0.000	0.000
583	A	1037	GLU	-1	-0.901	-0.933	112.591	-2.780	-2.780	0.000	0.000	0.000	0.000
584	A	1038	LEU	0	-0.021	-0.005	105.841	-0.009	-0.009	0.000	0.000	0.000	0.000
585	A	1039	THR	0	-0.026	-0.015	109.185	-0.010	-0.010	0.000	0.000	0.000	0.000
586	A	1040	VAL	0	0.052	0.012	102.571	-0.009	-0.009	0.000	0.000	0.000	0.000
587	A	1041	THR	0	0.004	-0.028	105.195	-0.025	-0.025	0.000	0.000	0.000	0.000
588	A	1042	ASN	0	-0.026	-0.007	105.196	0.012	0.012	0.000	0.000	0.000	0.000
589	A	1043	LYS	1	0.883	0.982	105.669	2.948	2.948	0.000	0.000	0.000	0.000
590	A	1044	PRO	0	0.032	0.003	103.054	-0.034	-0.034	0.000	0.000	0.000	0.000
591	A	1045	ARG	1	1.053	1.017	93.281	3.362	3.362	0.000	0.000	0.000	0.000
592	A	1046	ASN	0	0.008	-0.015	98.924	-0.013	-0.013	0.000	0.000	0.000	0.000
593	A	1047	ALA	0	0.014	0.019	101.311	0.012	0.012	0.000	0.000	0.000	0.000
594	A	1048	ILE	0	0.029	0.016	101.809	0.020	0.020	0.000	0.000	0.000	0.000
595	A	1049	ILE	0	-0.052	-0.029	97.183	-0.005	-0.005	0.000	0.000	0.000	0.000
596	A	1050	GLN	0	0.013	0.010	101.178	0.013	0.013	0.000	0.000	0.000	0.000
597	A	1051	GLU	-1	-0.817	-0.907	103.988	-2.922	-2.922	0.000	0.000	0.000	0.000
598	A	1052	LEU	0	-0.058	-0.035	100.813	0.016	0.016	0.000	0.000	0.000	0.000
599	A	1053	GLU	-1	-0.807	-0.906	101.153	-3.135	-3.135	0.000	0.000	0.000	0.000
600	A	1054	ASN	0	-0.063	-0.036	103.552	0.023	0.023	0.000	0.000	0.000	0.000
601	A	1055	LEU	0	-0.010	0.003	106.830	0.024	0.024	0.000	0.000	0.000	0.000
602	A	1056	GLY	0	-0.027	-0.010	105.282	0.013	0.013	0.000	0.000	0.000	0.000
603	A	1057	PHE	0	-0.094	-0.034	101.527	-0.013	-0.013	0.000	0.000	0.000	0.000
604	A	1058	PRO	0	0.022	0.043	98.143	-0.013	-0.013	0.000	0.000	0.000	0.000
605	A	1059	ARG	1	0.839	0.937	94.514	3.243	3.243	0.000	0.000	0.000	0.000
606	A	1060	PHE	0	0.055	0.018	92.543	-0.002	-0.002	0.000	0.000	0.000	0.000
607	A	1061	ASN	0	0.045	0.028	87.820	-0.010	-0.010	0.000	0.000	0.000	0.000
608	A	1062	LYS	1	0.907	0.937	83.996	3.692	3.692	0.000	0.000	0.000	0.000
609	A	1063	GLU	-1	-0.939	-0.960	84.810	-3.661	-3.661	0.000	0.000	0.000	0.000
610	A	1064	GLY	0	-0.037	-0.014	86.289	0.011	0.011	0.000	0.000	0.000	0.000
611	A	1065	LYS	1	0.988	1.003	89.621	3.520	3.520	0.000	0.000	0.000	0.000
612	A	1066	PRO	0	-0.030	-0.007	91.303	-0.007	-0.007	0.000	0.000	0.000	0.000
613	A	1067	TYR	0	0.000	-0.002	93.759	-0.016	-0.016	0.000	0.000	0.000	0.000
614	A	1068	TYR	0	-0.037	-0.056	95.740	0.029	0.029	0.000	0.000	0.000	0.000
615	A	1069	GLY	0	0.024	0.015	98.975	-0.007	-0.007	0.000	0.000	0.000	0.000
616	A	1070	SER	0	0.020	0.006	99.284	-0.023	-0.023	0.000	0.000	0.000	0.000
617	A	1071	PRO	0	-0.048	-0.008	94.795	0.008	0.008	0.000	0.000	0.000	0.000
618	A	1107	GLU	-1	-0.943	-0.985	86.645	-3.600	-3.600	0.000	0.000	0.000	0.000
619	A	1108	GLU	-1	-0.963	-0.992	83.274	-3.712	-3.712	0.000	0.000	0.000	0.000
620	A	1109	LEU	0	0.000	0.007	86.656	0.010	0.010	0.000	0.000	0.000	0.000
621	A	1110	TYR	0	0.002	0.003	88.516	0.031	0.031	0.000	0.000	0.000	0.000
622	A	1111	GLY	0	0.043	0.025	90.407	0.027	0.027	0.000	0.000	0.000	0.000
623	A	1112	THR	0	-0.049	-0.029	90.673	0.022	0.022	0.000	0.000	0.000	0.000
624	A	1113	TYR	0	0.038	-0.019	93.397	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	1114	GLU	-1	-0.905	-0.954	90.558	-3.420	-3.420	0.000	0.000	0.000	0.000
626	A	1115	TYR	0	-0.087	-0.054	93.866	-0.003	-0.003	0.000	0.000	0.000	0.000
627	A	1116	LEU	0	-0.008	0.005	94.847	0.015	0.015	0.000	0.000	0.000	0.000
628	A	1117	LEU	0	-0.001	-0.016	97.063	0.010	0.010	0.000	0.000	0.000	0.000
629	A	1118	GLY	0	0.066	0.054	93.796	-0.006	-0.006	0.000	0.000	0.000	0.000
630	A	1119	MET	0	-0.164	-0.051	94.145	-0.018	-0.018	0.000	0.000	0.000	0.000
631	A	1120	ARG	1	0.947	0.966	90.003	3.472	3.472	0.000	0.000	0.000	0.000
632	A	1121	ILE	0	0.133	0.051	97.005	0.022	0.022	0.000	0.000	0.000	0.000
633	A	1122	TRP	0	0.013	0.002	96.803	0.033	0.033	0.000	0.000	0.000	0.000
634	A	1123	SER	0	-0.045	-0.033	98.755	0.018	0.018	0.000	0.000	0.000	0.000
635	A	1124	LEU	0	0.042	0.034	101.228	0.018	0.018	0.000	0.000	0.000	0.000
636	A	1125	THR	0	-0.068	-0.043	103.201	0.030	0.030	0.000	0.000	0.000	0.000
637	A	1126	LYS	1	1.032	1.009	105.678	2.919	2.919	0.000	0.000	0.000	0.000
638	A	1127	GLU	-1	-0.891	-0.954	104.094	-3.011	-3.011	0.000	0.000	0.000	0.000
639	A	1128	ARG	1	0.936	0.976	95.036	3.263	3.263	0.000	0.000	0.000	0.000
640	A	1129	TYR	0	0.074	0.048	102.280	-0.017	-0.017	0.000	0.000	0.000	0.000
641	A	1130	GLN	0	0.013	-0.012	104.736	0.008	0.008	0.000	0.000	0.000	0.000
642	A	1131	LYS	1	0.917	0.967	96.808	3.263	3.263	0.000	0.000	0.000	0.000
643	A	1132	LEU	0	-0.014	-0.005	99.448	-0.021	-0.021	0.000	0.000	0.000	0.000
644	A	1133	LEU	0	0.003	0.001	101.667	-0.008	-0.008	0.000	0.000	0.000	0.000
645	A	1134	LYS	1	0.931	0.974	102.020	3.111	3.111	0.000	0.000	0.000	0.000
646	A	1135	GLN	0	-0.032	-0.010	96.643	-0.024	-0.024	0.000	0.000	0.000	0.000
647	A	1136	LYS	1	0.878	0.953	99.515	3.000	3.000	0.000	0.000	0.000	0.000
648	A	1137	GLN	0	0.018	0.018	101.426	-0.030	-0.030	0.000	0.000	0.000	0.000
649	A	1138	GLU	-1	-0.898	-0.971	98.994	-3.200	-3.200	0.000	0.000	0.000	0.000
650	A	1139	LYS	1	0.783	0.905	93.175	3.355	3.355	0.000	0.000	0.000	0.000
651	A	1140	GLU	-1	-0.845	-0.936	98.470	-3.047	-3.047	0.000	0.000	0.000	0.000
652	A	1141	THR	0	0.001	0.002	101.009	0.009	0.009	0.000	0.000	0.000	0.000
653	A	1142	GLU	-1	-0.893	-0.940	93.067	-3.384	-3.384	0.000	0.000	0.000	0.000
654	A	1143	LEU	0	0.007	0.004	96.489	-0.024	-0.024	0.000	0.000	0.000	0.000
655	A	1144	GLU	-1	-0.939	-0.974	97.901	-3.037	-3.037	0.000	0.000	0.000	0.000
656	A	1145	ASN	0	-0.054	-0.041	98.154	0.028	0.028	0.000	0.000	0.000	0.000
657	A	1146	LEU	0	-0.014	0.008	92.568	-0.011	-0.011	0.000	0.000	0.000	0.000
658	A	1147	LEU	0	-0.041	-0.037	96.303	-0.014	-0.014	0.000	0.000	0.000	0.000
659	A	1148	LYS	1	0.910	0.968	98.446	3.068	3.068	0.000	0.000	0.000	0.000
660	A	1149	LEU	0	-0.014	0.022	94.277	0.007	0.007	0.000	0.000	0.000	0.000
661	A	1150	SER	0	0.005	0.012	95.408	-0.023	-0.023	0.000	0.000	0.000	0.000
662	A	1151	ALA	0	0.054	0.009	90.029	-0.020	-0.020	0.000	0.000	0.000	0.000
663	A	1152	LYS	1	0.910	0.930	90.419	3.330	3.330	0.000	0.000	0.000	0.000
664	A	1153	ASP	-1	-0.813	-0.892	91.882	-3.279	-3.279	0.000	0.000	0.000	0.000
665	A	1154	ILE	0	-0.025	0.004	88.535	-0.017	-0.017	0.000	0.000	0.000	0.000
666	A	1155	TRP	0	0.013	0.008	83.771	-0.018	-0.018	0.000	0.000	0.000	0.000
667	A	1156	ASN	0	0.073	0.019	87.860	-0.058	-0.058	0.000	0.000	0.000	0.000
668	A	1157	THR	0	-0.057	-0.036	90.178	0.011	0.011	0.000	0.000	0.000	0.000
669	A	1158	ASP	-1	-0.779	-0.878	84.956	-3.668	-3.668	0.000	0.000	0.000	0.000
670	A	1159	LEU	0	-0.017	-0.010	84.488	-0.033	-0.033	0.000	0.000	0.000	0.000
671	A	1160	LYS	1	0.949	0.985	86.532	3.327	3.327	0.000	0.000	0.000	0.000
672	A	1161	ALA	0	-0.024	-0.009	86.332	-0.010	-0.010	0.000	0.000	0.000	0.000
673	A	1162	PHE	0	-0.018	-0.015	79.043	-0.044	-0.044	0.000	0.000	0.000	0.000
674	A	1163	GLU	-1	-0.831	-0.925	83.531	-3.580	-3.580	0.000	0.000	0.000	0.000
675	A	1164	VAL	0	-0.013	0.003	85.428	-0.015	-0.015	0.000	0.000	0.000	0.000
676	A	1165	GLY	0	-0.018	-0.014	82.745	-0.020	-0.020	0.000	0.000	0.000	0.000
677	A	1166	TYR	0	0.035	0.000	77.932	-0.078	-0.078	0.000	0.000	0.000	0.000
678	A	1167	GLN	0	0.056	0.031	81.106	-0.050	-0.050	0.000	0.000	0.000	0.000
679	A	1168	GLU	-1	-0.889	-0.944	81.396	-3.836	-3.836	0.000	0.000	0.000	0.000
680	A	1169	PHE	0	-0.022	-0.025	73.788	-0.053	-0.053	0.000	0.000	0.000	0.000
681	A	1170	LEU	0	0.014	-0.012	77.687	-0.054	-0.054	0.000	0.000	0.000	0.000
682	A	1171	GLN	0	-0.031	0.009	78.800	0.004	0.004	0.000	0.000	0.000	0.000
683	A	1172	ARG	1	0.933	0.963	73.187	4.165	4.165	0.000	0.000	0.000	0.000
684	A	1173	ASP	-1	-0.807	-0.878	73.030	-4.341	-4.341	0.000	0.000	0.000	0.000
685	A	1174	ALA	0	-0.042	-0.027	74.557	-0.054	-0.054	0.000	0.000	0.000	0.000
686	A	1175	GLU	-1	-0.968	-0.979	76.578	-3.983	-3.983	0.000	0.000	0.000	0.000
687	A	1176	ALA	0	-0.028	-0.004	72.391	-0.031	-0.031	0.000	0.000	0.000	0.000
688	A	1177	ARG	1	0.827	0.931	70.482	4.241	4.241	0.000	0.000	0.000	0.000
689	A	1178	GLY	0	0.034	0.028	72.265	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:419:ARG)