FMO DATABASE

FMODB ID: 16J4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-15528441.95937
FMO2-HF: Nuclear repulsion	15248546.795002
FMO2-HF: Total energy	-279895.164368
FMO2-MP2: Total energy	-280718.768665

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.
93.168	95.277	0.071	-0.87	-1.31	0.002

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 : 0.970 / 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	0.037	0.038	3.903	0.914	2.000	-0.001	-0.443	-0.642	0.000
4	A	422	ARG	1	0.947	0.969	5.233	29.778	29.778	0.000	0.000	0.000	0.000
5	A	423	ILE	0	0.001	0.004	9.360	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	424	THR	0	0.007	-0.003	12.494	0.738	0.738	0.000	0.000	0.000	0.000
7	A	425	ASN	0	0.011	0.011	14.967	-0.125	-0.125	0.000	0.000	0.000	0.000
8	A	426	TYR	0	0.044	0.015	17.557	0.401	0.401	0.000	0.000	0.000	0.000
9	A	427	PRO	0	0.033	0.006	18.790	-0.189	-0.189	0.000	0.000	0.000	0.000
10	A	428	LYS	1	0.953	0.987	20.487	10.583	10.583	0.000	0.000	0.000	0.000
11	A	429	LEU	0	-0.032	-0.004	14.471	0.184	0.184	0.000	0.000	0.000	0.000
12	A	430	GLU	-1	-0.815	-0.876	17.281	-12.204	-12.204	0.000	0.000	0.000	0.000
13	A	431	ASP	-1	-0.773	-0.852	11.003	-19.381	-19.381	0.000	0.000	0.000	0.000
14	A	432	ALA	0	0.061	0.043	12.133	-0.246	-0.246	0.000	0.000	0.000	0.000
15	A	433	ASN	0	-0.048	-0.027	10.797	-1.120	-1.120	0.000	0.000	0.000	0.000
16	A	434	LYS	1	0.822	0.918	7.546	16.822	16.822	0.000	0.000	0.000	0.000
17	A	435	ALA	0	0.056	0.055	7.557	-1.148	-1.148	0.000	0.000	0.000	0.000
18	A	436	GLY	0	-0.037	-0.023	6.586	-0.949	-0.949	0.000	0.000	0.000	0.000
19	A	437	THR	0	-0.075	-0.056	3.010	-5.418	-4.643	0.072	-0.400	-0.447	0.002
20	A	438	LYS	1	0.986	0.980	3.835	34.125	34.373	0.000	-0.027	-0.221	0.000
21	A	439	GLU	-1	-0.731	-0.852	5.595	-17.898	-17.898	0.000	0.000	0.000	0.000
22	A	440	GLY	0	0.048	0.033	7.304	1.578	1.578	0.000	0.000	0.000	0.000
23	A	441	TYR	0	0.033	-0.001	8.935	1.768	1.768	0.000	0.000	0.000	0.000
24	A	442	LYS	1	0.858	0.918	11.617	18.909	18.909	0.000	0.000	0.000	0.000
25	A	443	CYS	0	-0.102	-0.015	10.648	0.778	0.778	0.000	0.000	0.000	0.000
26	A	444	THR	0	-0.005	-0.012	13.351	0.116	0.116	0.000	0.000	0.000	0.000
27	A	445	LEU	0	-0.031	0.000	16.107	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	446	VAL	0	0.003	-0.007	17.458	0.385	0.385	0.000	0.000	0.000	0.000
29	A	447	LEU	0	-0.009	-0.002	20.840	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	448	THR	0	-0.029	-0.025	23.168	0.329	0.329	0.000	0.000	0.000	0.000
31	A	449	GLU	-1	-0.824	-0.921	26.491	-8.782	-8.782	0.000	0.000	0.000	0.000
32	A	450	GLY	0	0.058	0.030	29.944	0.242	0.242	0.000	0.000	0.000	0.000
33	A	451	ASP	-1	-0.811	-0.905	30.639	-8.295	-8.295	0.000	0.000	0.000	0.000
34	A	452	SER	0	-0.016	0.016	31.641	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	453	ALA	0	0.077	0.041	29.275	-0.121	-0.121	0.000	0.000	0.000	0.000
36	A	454	LEU	0	-0.027	-0.013	25.002	-0.280	-0.280	0.000	0.000	0.000	0.000
37	A	455	SER	0	-0.022	-0.027	27.215	-0.212	-0.212	0.000	0.000	0.000	0.000
38	A	456	LEU	0	-0.028	-0.008	29.280	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	457	ALA	0	0.039	0.011	24.197	-0.130	-0.130	0.000	0.000	0.000	0.000
40	A	458	VAL	0	-0.034	-0.014	24.119	-0.293	-0.293	0.000	0.000	0.000	0.000
41	A	459	ALA	0	-0.021	-0.013	25.468	-0.098	-0.098	0.000	0.000	0.000	0.000
42	A	460	GLY	0	0.031	0.015	26.011	0.154	0.154	0.000	0.000	0.000	0.000
43	A	461	LEU	0	-0.004	-0.019	19.457	-0.210	-0.210	0.000	0.000	0.000	0.000
44	A	462	ALA	0	-0.069	-0.020	22.342	-0.275	-0.275	0.000	0.000	0.000	0.000
45	A	463	VAL	0	-0.058	-0.024	24.840	0.169	0.169	0.000	0.000	0.000	0.000
46	A	464	VAL	0	-0.032	-0.007	20.748	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	465	GLY	0	-0.003	0.018	19.439	-0.532	-0.532	0.000	0.000	0.000	0.000
48	A	466	ARG	1	0.898	0.896	16.279	12.282	12.282	0.000	0.000	0.000	0.000
49	A	467	ASP	-1	-0.857	-0.919	12.851	-17.657	-17.657	0.000	0.000	0.000	0.000
50	A	468	TYR	0	-0.020	-0.051	11.809	-0.762	-0.762	0.000	0.000	0.000	0.000
51	A	469	TYR	0	-0.010	-0.031	14.106	0.105	0.105	0.000	0.000	0.000	0.000
52	A	470	GLY	0	0.028	0.011	15.815	-0.191	-0.191	0.000	0.000	0.000	0.000
53	A	471	CYS	0	-0.022	0.000	16.695	0.451	0.451	0.000	0.000	0.000	0.000
54	A	472	TYR	0	0.051	0.003	19.448	-0.479	-0.479	0.000	0.000	0.000	0.000
55	A	473	PRO	0	0.015	0.013	21.372	0.284	0.284	0.000	0.000	0.000	0.000
56	A	474	LEU	0	-0.051	-0.011	23.587	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	475	ARG	1	0.806	0.881	25.431	9.164	9.164	0.000	0.000	0.000	0.000
58	A	476	GLY	0	-0.010	0.003	29.216	0.039	0.039	0.000	0.000	0.000	0.000
59	A	477	LYS	1	0.864	0.900	30.799	7.838	7.838	0.000	0.000	0.000	0.000
60	A	478	MET	0	-0.048	0.002	34.498	-0.181	-0.181	0.000	0.000	0.000	0.000
61	A	479	LEU	0	-0.002	-0.004	37.076	0.107	0.107	0.000	0.000	0.000	0.000
62	A	480	ASN	0	-0.024	-0.009	38.574	0.071	0.071	0.000	0.000	0.000	0.000
63	A	481	VAL	0	0.043	0.015	40.978	-0.082	-0.082	0.000	0.000	0.000	0.000
64	A	482	ARG	1	0.822	0.890	39.330	6.631	6.631	0.000	0.000	0.000	0.000
65	A	483	GLU	-1	-0.867	-0.920	40.009	-6.910	-6.910	0.000	0.000	0.000	0.000
66	A	484	ALA	0	0.009	0.017	40.066	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	485	SER	0	0.011	-0.017	36.347	-0.175	-0.175	0.000	0.000	0.000	0.000
68	A	486	ALA	0	-0.026	-0.006	37.196	-0.213	-0.213	0.000	0.000	0.000	0.000
69	A	487	ASP	-1	-0.900	-0.934	39.164	-7.108	-7.108	0.000	0.000	0.000	0.000
70	A	488	GLN	0	-0.040	-0.027	36.447	-0.315	-0.315	0.000	0.000	0.000	0.000
71	A	489	ILE	0	-0.018	-0.016	33.581	-0.186	-0.186	0.000	0.000	0.000	0.000
72	A	490	LEU	0	-0.018	0.000	26.162	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	491	LYS	1	0.913	0.936	29.469	8.971	8.971	0.000	0.000	0.000	0.000
74	A	492	ASN	0	0.081	0.027	26.593	-0.612	-0.612	0.000	0.000	0.000	0.000
75	A	493	ALA	0	0.004	0.001	25.577	-0.415	-0.415	0.000	0.000	0.000	0.000
76	A	494	GLU	-1	-0.743	-0.836	24.347	-9.897	-9.897	0.000	0.000	0.000	0.000
77	A	495	ILE	0	0.044	0.029	23.553	-0.479	-0.479	0.000	0.000	0.000	0.000
78	A	496	GLN	0	-0.033	-0.037	21.356	-1.111	-1.111	0.000	0.000	0.000	0.000
79	A	497	ALA	0	-0.015	0.009	19.680	-0.742	-0.742	0.000	0.000	0.000	0.000
80	A	498	ILE	0	0.051	0.023	18.670	-0.786	-0.786	0.000	0.000	0.000	0.000
81	A	499	LYS	1	0.844	0.926	17.880	13.999	13.999	0.000	0.000	0.000	0.000
82	A	500	LYS	1	0.882	0.951	12.971	17.698	17.698	0.000	0.000	0.000	0.000
83	A	501	ILE	0	0.004	-0.001	13.947	-1.313	-1.313	0.000	0.000	0.000	0.000
84	A	502	MET	0	0.039	0.034	13.156	-1.082	-1.082	0.000	0.000	0.000	0.000
85	A	503	GLY	0	-0.015	-0.003	12.227	-1.102	-1.102	0.000	0.000	0.000	0.000
86	A	504	LEU	0	-0.010	0.023	13.129	-0.509	-0.509	0.000	0.000	0.000	0.000
87	A	505	GLN	0	0.006	0.005	13.637	0.977	0.977	0.000	0.000	0.000	0.000
88	A	506	HIS	0	-0.012	-0.023	16.307	-0.220	-0.220	0.000	0.000	0.000	0.000
89	A	507	ARG	1	1.019	1.010	19.921	10.746	10.746	0.000	0.000	0.000	0.000
90	A	508	LYS	1	0.903	0.958	16.273	17.043	17.043	0.000	0.000	0.000	0.000
91	A	509	LYS	1	0.929	0.954	22.219	11.784	11.784	0.000	0.000	0.000	0.000
92	A	510	TYR	0	-0.010	-0.011	15.396	-0.366	-0.366	0.000	0.000	0.000	0.000
93	A	511	GLU	-1	-0.831	-0.899	19.734	-11.927	-11.927	0.000	0.000	0.000	0.000
94	A	512	ASP	-1	-0.849	-0.917	14.830	-18.223	-18.223	0.000	0.000	0.000	0.000
95	A	513	THR	0	0.009	-0.004	14.952	-0.124	-0.124	0.000	0.000	0.000	0.000
96	A	514	LYS	1	0.893	0.935	11.487	16.536	16.536	0.000	0.000	0.000	0.000
97	A	515	SER	0	-0.063	-0.021	10.064	-1.991	-1.991	0.000	0.000	0.000	0.000
98	A	516	LEU	0	-0.022	0.001	11.198	0.002	0.002	0.000	0.000	0.000	0.000
99	A	517	ARG	1	0.678	0.794	8.646	20.221	20.221	0.000	0.000	0.000	0.000
100	A	518	TYR	0	0.003	-0.039	9.821	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	519	GLY	0	-0.007	0.013	12.609	0.123	0.123	0.000	0.000	0.000	0.000
102	A	520	HIS	1	0.782	0.878	14.670	14.453	14.453	0.000	0.000	0.000	0.000
103	A	521	LEU	0	-0.009	-0.011	17.244	-0.551	-0.551	0.000	0.000	0.000	0.000
104	A	522	MET	0	-0.011	0.010	19.925	0.311	0.311	0.000	0.000	0.000	0.000
105	A	523	ILE	0	0.020	0.010	22.712	-0.208	-0.208	0.000	0.000	0.000	0.000
106	A	524	MET	0	-0.010	-0.008	25.740	0.086	0.086	0.000	0.000	0.000	0.000
107	A	525	THR	0	-0.002	-0.004	28.445	-0.145	-0.145	0.000	0.000	0.000	0.000
108	A	526	ASP	-1	-0.854	-0.922	31.663	-8.108	-8.108	0.000	0.000	0.000	0.000
109	A	527	GLN	0	-0.038	-0.044	34.464	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	528	ASP	-1	-0.810	-0.890	37.142	-6.897	-6.897	0.000	0.000	0.000	0.000
111	A	529	HIS	0	-0.058	-0.038	40.244	0.038	0.038	0.000	0.000	0.000	0.000
112	A	530	ASP	-1	-0.782	-0.877	40.392	-6.773	-6.773	0.000	0.000	0.000	0.000
113	A	531	GLY	0	0.003	0.015	36.886	-0.163	-0.163	0.000	0.000	0.000	0.000
114	A	532	SER	0	-0.044	-0.053	33.730	-0.132	-0.132	0.000	0.000	0.000	0.000
115	A	533	HIS	0	0.001	-0.010	33.754	-0.191	-0.191	0.000	0.000	0.000	0.000
116	A	534	ILE	0	-0.001	0.012	28.278	-0.170	-0.170	0.000	0.000	0.000	0.000
117	A	535	LYS	1	0.806	0.879	28.623	9.046	9.046	0.000	0.000	0.000	0.000
118	A	536	GLY	0	0.057	0.031	29.708	-0.208	-0.208	0.000	0.000	0.000	0.000
119	A	537	LEU	0	-0.026	-0.003	30.746	-0.157	-0.157	0.000	0.000	0.000	0.000
120	A	538	ILE	0	-0.048	-0.031	24.731	-0.293	-0.293	0.000	0.000	0.000	0.000
121	A	539	ILE	0	0.011	0.009	26.756	-0.360	-0.360	0.000	0.000	0.000	0.000
122	A	540	ASN	0	0.063	0.035	28.279	-0.231	-0.231	0.000	0.000	0.000	0.000
123	A	541	PHE	0	-0.012	-0.018	22.390	-0.247	-0.247	0.000	0.000	0.000	0.000
124	A	542	LEU	0	-0.031	-0.019	21.801	-0.398	-0.398	0.000	0.000	0.000	0.000
125	A	543	GLU	-1	-0.838	-0.922	25.104	-9.782	-9.782	0.000	0.000	0.000	0.000
126	A	544	SER	0	-0.029	-0.019	27.715	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	545	SER	0	-0.128	-0.062	24.208	0.014	0.014	0.000	0.000	0.000	0.000
128	A	546	PHE	0	-0.058	-0.056	20.807	-0.531	-0.531	0.000	0.000	0.000	0.000
129	A	547	LEU	0	0.006	0.009	23.146	-0.404	-0.404	0.000	0.000	0.000	0.000
130	A	548	GLY	0	0.080	0.053	24.241	0.127	0.127	0.000	0.000	0.000	0.000
131	A	549	LEU	0	-0.087	-0.048	18.633	-0.191	-0.191	0.000	0.000	0.000	0.000
132	A	550	LEU	0	-0.009	-0.021	22.081	-0.172	-0.172	0.000	0.000	0.000	0.000
133	A	551	ASP	-1	-0.855	-0.904	25.175	-10.107	-10.107	0.000	0.000	0.000	0.000
134	A	552	ILE	0	-0.088	-0.030	19.384	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	553	GLN	0	0.032	-0.013	23.136	-0.275	-0.275	0.000	0.000	0.000	0.000
136	A	554	GLY	0	0.014	0.018	22.451	0.359	0.359	0.000	0.000	0.000	0.000
137	A	555	PHE	0	-0.034	0.009	17.180	-0.469	-0.469	0.000	0.000	0.000	0.000
138	A	556	LEU	0	0.026	0.017	20.669	-0.247	-0.247	0.000	0.000	0.000	0.000
139	A	557	LEU	0	-0.013	-0.013	21.304	0.109	0.109	0.000	0.000	0.000	0.000
140	A	558	GLU	-1	-0.805	-0.904	24.741	-9.076	-9.076	0.000	0.000	0.000	0.000
141	A	559	PHE	0	-0.028	0.007	27.458	0.049	0.049	0.000	0.000	0.000	0.000
142	A	560	ILE	0	0.022	0.030	29.274	0.211	0.211	0.000	0.000	0.000	0.000
143	A	561	THR	0	0.019	0.002	32.507	-0.058	-0.058	0.000	0.000	0.000	0.000
144	A	562	PRO	0	-0.027	-0.021	34.877	0.067	0.067	0.000	0.000	0.000	0.000
145	A	563	ILE	0	0.006	0.012	37.564	0.106	0.106	0.000	0.000	0.000	0.000
146	A	564	ILE	0	-0.009	0.000	40.986	0.163	0.163	0.000	0.000	0.000	0.000
147	A	565	LYS	1	0.793	0.887	36.874	7.319	7.319	0.000	0.000	0.000	0.000
148	A	566	VAL	0	0.000	0.001	42.357	0.181	0.181	0.000	0.000	0.000	0.000
149	A	567	SER	0	-0.052	-0.017	43.415	-0.106	-0.106	0.000	0.000	0.000	0.000
150	A	568	ILE	0	0.014	0.016	42.246	0.172	0.172	0.000	0.000	0.000	0.000
151	A	569	THR	0	-0.049	-0.051	45.873	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	570	LYS	1	0.897	0.967	48.309	5.955	5.955	0.000	0.000	0.000	0.000
153	A	571	PRO	0	-0.012	-0.008	44.705	0.014	0.014	0.000	0.000	0.000	0.000
154	A	572	THR	0	0.057	0.019	41.672	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	573	LYS	1	0.954	0.996	44.568	6.212	6.212	0.000	0.000	0.000	0.000
156	A	574	ASN	0	-0.050	-0.030	39.919	-0.241	-0.241	0.000	0.000	0.000	0.000
157	A	575	THR	0	-0.019	-0.024	40.483	0.188	0.188	0.000	0.000	0.000	0.000
158	A	576	ILE	0	0.042	0.048	38.487	-0.167	-0.167	0.000	0.000	0.000	0.000
159	A	577	ALA	0	0.008	-0.008	36.441	0.161	0.161	0.000	0.000	0.000	0.000
160	A	578	PHE	0	0.025	0.015	37.575	-0.120	-0.120	0.000	0.000	0.000	0.000
161	A	579	TYR	0	0.048	0.017	32.339	0.087	0.087	0.000	0.000	0.000	0.000
162	A	580	ASN	0	0.013	-0.002	37.003	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	581	MET	0	0.058	0.032	39.468	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	582	PRO	0	0.030	0.005	40.680	0.058	0.058	0.000	0.000	0.000	0.000
165	A	583	ASP	-1	-0.817	-0.893	36.765	-7.726	-7.726	0.000	0.000	0.000	0.000
166	A	584	TYR	0	-0.051	-0.047	40.090	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	585	GLU	-1	-0.788	-0.910	42.910	-6.022	-6.022	0.000	0.000	0.000	0.000
168	A	586	LYS	1	0.813	0.915	36.972	7.697	7.697	0.000	0.000	0.000	0.000
169	A	587	TRP	0	0.025	0.007	41.261	0.081	0.081	0.000	0.000	0.000	0.000
170	A	588	ARG	1	0.789	0.879	43.589	5.914	5.914	0.000	0.000	0.000	0.000
171	A	589	GLU	-1	-0.727	-0.835	47.079	-5.605	-5.605	0.000	0.000	0.000	0.000
172	A	590	GLU	-1	-0.873	-0.910	44.839	-6.451	-6.451	0.000	0.000	0.000	0.000
173	A	591	GLU	-1	-0.874	-0.939	42.066	-6.903	-6.903	0.000	0.000	0.000	0.000
174	A	592	SER	0	-0.016	-0.009	45.554	0.086	0.086	0.000	0.000	0.000	0.000
175	A	593	HIS	0	0.004	-0.001	48.035	0.032	0.032	0.000	0.000	0.000	0.000
176	A	594	LYS	1	0.801	0.913	44.178	6.690	6.690	0.000	0.000	0.000	0.000
177	A	595	PHE	0	-0.065	-0.038	42.755	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	596	THR	0	0.067	0.032	48.522	0.072	0.072	0.000	0.000	0.000	0.000
179	A	597	TRP	0	-0.044	-0.026	47.471	-0.143	-0.143	0.000	0.000	0.000	0.000
180	A	598	LYS	1	0.844	0.913	48.590	5.539	5.539	0.000	0.000	0.000	0.000
181	A	599	GLN	0	0.050	0.024	47.307	-0.211	-0.211	0.000	0.000	0.000	0.000
182	A	600	LYS	1	0.921	0.964	43.840	6.559	6.559	0.000	0.000	0.000	0.000
183	A	601	TYR	0	-0.010	0.003	46.745	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	602	TYR	0	-0.049	-0.049	38.926	-0.073	-0.073	0.000	0.000	0.000	0.000
185	A	603	LYS	1	0.834	0.888	43.802	6.117	6.117	0.000	0.000	0.000	0.000
186	A	604	GLY	0	0.036	0.022	39.737	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	605	LEU	0	-0.049	-0.014	39.354	-0.124	-0.124	0.000	0.000	0.000	0.000
188	A	606	GLY	0	0.082	0.034	40.436	0.025	0.025	0.000	0.000	0.000	0.000
189	A	607	THR	0	-0.017	-0.001	38.988	-0.176	-0.176	0.000	0.000	0.000	0.000
190	A	608	SER	0	0.021	0.014	38.598	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	609	LEU	0	0.047	0.039	34.388	-0.161	-0.161	0.000	0.000	0.000	0.000
192	A	610	ALA	0	0.033	0.003	33.263	-0.234	-0.234	0.000	0.000	0.000	0.000
193	A	611	GLN	0	-0.090	-0.043	32.782	-0.266	-0.266	0.000	0.000	0.000	0.000
194	A	612	GLU	-1	-0.760	-0.896	33.086	-7.733	-7.733	0.000	0.000	0.000	0.000
195	A	613	VAL	0	0.029	0.022	28.520	-0.202	-0.202	0.000	0.000	0.000	0.000
196	A	614	ARG	1	0.906	0.958	28.603	8.152	8.152	0.000	0.000	0.000	0.000
197	A	615	GLU	-1	-0.842	-0.910	28.876	-8.032	-8.032	0.000	0.000	0.000	0.000
198	A	616	TYR	0	-0.031	-0.023	25.606	-0.238	-0.238	0.000	0.000	0.000	0.000
199	A	617	PHE	0	0.050	0.009	22.002	-0.243	-0.243	0.000	0.000	0.000	0.000
200	A	618	SER	0	-0.016	0.004	24.707	-0.281	-0.281	0.000	0.000	0.000	0.000
201	A	619	ASN	0	0.006	-0.013	26.064	-0.197	-0.197	0.000	0.000	0.000	0.000
202	A	620	LEU	0	0.037	0.043	22.045	-0.128	-0.128	0.000	0.000	0.000	0.000
203	A	621	ASP	-1	-0.753	-0.842	20.077	-12.724	-12.724	0.000	0.000	0.000	0.000
204	A	622	ARG	1	0.876	0.925	22.241	9.003	9.003	0.000	0.000	0.000	0.000
205	A	623	HIS	0	-0.053	-0.024	23.739	-0.311	-0.311	0.000	0.000	0.000	0.000
206	A	624	LEU	0	0.048	0.015	18.467	-0.290	-0.290	0.000	0.000	0.000	0.000
207	A	625	LYS	1	0.788	0.878	17.686	12.321	12.321	0.000	0.000	0.000	0.000
208	A	626	ILE	0	0.018	0.015	20.425	-0.220	-0.220	0.000	0.000	0.000	0.000
209	A	627	PHE	0	0.021	0.017	20.008	-0.215	-0.215	0.000	0.000	0.000	0.000
210	A	628	HIS	0	-0.011	-0.019	16.021	-0.189	-0.189	0.000	0.000	0.000	0.000
211	A	629	SER	0	-0.053	-0.021	17.407	-0.526	-0.526	0.000	0.000	0.000	0.000
212	A	630	LEU	0	-0.005	0.008	20.096	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	631	GLN	0	-0.063	-0.031	17.813	-0.490	-0.490	0.000	0.000	0.000	0.000
214	A	653	TRP	0	0.066	0.023	25.499	0.011	0.011	0.000	0.000	0.000	0.000
215	A	654	LEU	0	-0.055	-0.033	23.689	-0.122	-0.122	0.000	0.000	0.000	0.000
216	A	655	ARG	1	0.950	0.996	27.989	9.670	9.670	0.000	0.000	0.000	0.000
217	A	656	GLN	0	-0.006	-0.012	26.766	-0.327	-0.327	0.000	0.000	0.000	0.000
218	A	657	TYR	0	-0.026	-0.027	25.757	0.344	0.344	0.000	0.000	0.000	0.000
219	A	658	GLU	-1	-0.797	-0.880	26.616	-9.437	-9.437	0.000	0.000	0.000	0.000
220	A	659	PRO	0	0.005	0.013	28.572	-0.130	-0.130	0.000	0.000	0.000	0.000
221	A	675	PHE	0	0.029	-0.011	45.295	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	676	ILE	0	0.061	0.045	49.417	0.081	0.081	0.000	0.000	0.000	0.000
223	A	677	ASN	0	0.035	-0.001	53.165	-0.053	-0.053	0.000	0.000	0.000	0.000
224	A	678	LYS	1	0.985	0.986	54.618	4.908	4.908	0.000	0.000	0.000	0.000
225	A	679	GLU	-1	-0.750	-0.852	50.804	-5.782	-5.782	0.000	0.000	0.000	0.000
226	A	680	LEU	0	0.011	0.021	51.356	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	681	ILE	0	0.003	0.011	53.612	0.031	0.031	0.000	0.000	0.000	0.000
228	A	682	LEU	0	0.025	0.016	55.264	0.042	0.042	0.000	0.000	0.000	0.000
229	A	683	PHE	0	-0.001	-0.005	49.210	0.022	0.022	0.000	0.000	0.000	0.000
230	A	684	SER	0	0.008	-0.017	54.435	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	685	LEU	0	-0.019	-0.001	56.563	0.052	0.052	0.000	0.000	0.000	0.000
232	A	686	ALA	0	0.036	0.019	55.967	0.044	0.044	0.000	0.000	0.000	0.000
233	A	687	ASP	-1	-0.834	-0.883	54.450	-5.387	-5.387	0.000	0.000	0.000	0.000
234	A	688	ASN	0	-0.007	-0.027	56.492	0.046	0.046	0.000	0.000	0.000	0.000
235	A	689	ILE	0	0.007	0.005	59.969	0.044	0.044	0.000	0.000	0.000	0.000
236	A	690	ARG	1	0.905	0.955	54.077	5.441	5.441	0.000	0.000	0.000	0.000
237	A	691	SER	0	-0.049	-0.027	57.598	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	692	ILE	0	-0.051	-0.011	59.652	0.015	0.015	0.000	0.000	0.000	0.000
239	A	693	PRO	0	0.037	0.029	63.482	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	694	ASN	0	-0.006	-0.010	66.136	0.068	0.068	0.000	0.000	0.000	0.000
241	A	695	VAL	0	0.019	-0.004	69.443	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	696	LEU	0	-0.010	0.005	72.565	0.038	0.038	0.000	0.000	0.000	0.000
243	A	697	ASP	-1	-0.730	-0.852	70.094	-4.333	-4.333	0.000	0.000	0.000	0.000
244	A	698	GLY	0	0.013	0.015	69.603	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	699	PHE	0	-0.081	-0.036	66.258	-0.074	-0.074	0.000	0.000	0.000	0.000
246	A	700	LYS	1	0.851	0.904	60.127	4.960	4.960	0.000	0.000	0.000	0.000
247	A	701	PRO	0	0.024	0.008	60.633	0.018	0.018	0.000	0.000	0.000	0.000
248	A	702	GLY	0	0.047	0.020	59.628	0.023	0.023	0.000	0.000	0.000	0.000
249	A	703	GLN	0	0.009	-0.004	60.475	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	704	ARG	1	0.828	0.908	63.334	4.510	4.510	0.000	0.000	0.000	0.000
251	A	705	LYS	1	0.816	0.894	60.022	4.942	4.942	0.000	0.000	0.000	0.000
252	A	706	VAL	0	0.034	0.016	61.347	0.014	0.014	0.000	0.000	0.000	0.000
253	A	707	LEU	0	-0.002	0.017	63.813	0.027	0.027	0.000	0.000	0.000	0.000
254	A	708	TYR	0	0.031	0.014	66.029	0.068	0.068	0.000	0.000	0.000	0.000
255	A	709	GLY	0	0.036	0.018	64.998	0.032	0.032	0.000	0.000	0.000	0.000
256	A	710	CYS	0	-0.068	-0.048	65.820	0.008	0.008	0.000	0.000	0.000	0.000
257	A	711	PHE	0	-0.038	-0.029	67.934	0.052	0.052	0.000	0.000	0.000	0.000
258	A	712	LYS	1	0.907	0.954	68.103	4.429	4.429	0.000	0.000	0.000	0.000
259	A	713	LYS	1	0.896	0.962	63.657	4.794	4.794	0.000	0.000	0.000	0.000
260	A	714	ASN	0	-0.075	-0.035	69.234	0.064	0.064	0.000	0.000	0.000	0.000
261	A	715	LEU	0	-0.009	-0.003	66.845	0.019	0.019	0.000	0.000	0.000	0.000
262	A	716	LYS	1	0.935	0.957	71.221	4.069	4.069	0.000	0.000	0.000	0.000
263	A	717	SER	0	0.016	0.020	69.046	0.048	0.048	0.000	0.000	0.000	0.000
264	A	718	GLU	-1	-0.896	-0.922	66.400	-4.665	-4.665	0.000	0.000	0.000	0.000
265	A	719	LEU	0	-0.032	-0.023	62.965	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	720	LYS	1	0.922	0.965	57.267	5.297	5.297	0.000	0.000	0.000	0.000
267	A	721	VAL	0	0.040	0.030	57.315	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	722	ALA	0	-0.018	-0.022	54.681	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	723	GLN	0	-0.029	-0.010	56.297	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	724	LEU	0	-0.016	-0.004	59.051	0.026	0.026	0.000	0.000	0.000	0.000
271	A	725	ALA	0	0.047	0.020	55.894	0.019	0.019	0.000	0.000	0.000	0.000
272	A	726	PRO	0	0.007	0.003	55.011	0.006	0.006	0.000	0.000	0.000	0.000
273	A	727	TYR	0	0.001	-0.008	56.710	0.027	0.027	0.000	0.000	0.000	0.000
274	A	728	VAL	0	0.024	0.005	60.083	0.041	0.041	0.000	0.000	0.000	0.000
275	A	729	SER	0	-0.006	-0.001	55.276	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	730	GLU	-1	-0.966	-0.968	57.655	-5.037	-5.037	0.000	0.000	0.000	0.000
277	A	731	CYS	0	-0.004	-0.002	58.811	0.076	0.076	0.000	0.000	0.000	0.000
278	A	732	THR	0	-0.071	-0.049	60.975	0.077	0.077	0.000	0.000	0.000	0.000
279	A	733	ALA	0	0.063	0.038	58.250	0.004	0.004	0.000	0.000	0.000	0.000
280	A	734	TYR	0	-0.079	-0.040	54.524	0.027	0.027	0.000	0.000	0.000	0.000
281	A	735	HIS	0	0.080	0.056	52.430	-0.123	-0.123	0.000	0.000	0.000	0.000
282	A	736	HIS	0	0.055	0.018	48.260	0.040	0.040	0.000	0.000	0.000	0.000
283	A	737	GLY	0	-0.034	-0.008	50.379	-0.086	-0.086	0.000	0.000	0.000	0.000
284	A	738	GLU	-1	-0.857	-0.933	51.718	-5.167	-5.167	0.000	0.000	0.000	0.000
285	A	739	GLN	0	-0.038	-0.024	52.431	-0.145	-0.145	0.000	0.000	0.000	0.000
286	A	740	SER	0	0.021	0.007	51.333	0.058	0.058	0.000	0.000	0.000	0.000
287	A	741	LEU	0	0.006	0.009	52.935	0.107	0.107	0.000	0.000	0.000	0.000
288	A	742	ALA	0	0.019	0.003	53.809	0.108	0.108	0.000	0.000	0.000	0.000
289	A	743	GLN	0	0.009	-0.008	52.708	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	744	THR	0	-0.025	-0.014	56.040	0.089	0.089	0.000	0.000	0.000	0.000
291	A	745	ILE	0	-0.031	-0.013	58.583	0.095	0.095	0.000	0.000	0.000	0.000
292	A	746	ILE	0	-0.003	-0.002	56.429	0.078	0.078	0.000	0.000	0.000	0.000
293	A	747	GLY	0	0.017	0.014	60.052	0.068	0.068	0.000	0.000	0.000	0.000
294	A	748	LEU	0	-0.017	-0.007	61.681	0.078	0.078	0.000	0.000	0.000	0.000
295	A	749	ALA	0	-0.004	-0.004	63.837	0.085	0.085	0.000	0.000	0.000	0.000
296	A	750	GLN	0	-0.063	-0.034	59.194	0.069	0.069	0.000	0.000	0.000	0.000
297	A	751	ASN	0	0.094	0.048	64.684	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	752	PHE	0	0.001	0.038	61.929	0.057	0.057	0.000	0.000	0.000	0.000
299	A	753	VAL	0	0.048	0.034	66.912	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	754	GLY	0	0.054	0.020	66.554	-0.057	-0.057	0.000	0.000	0.000	0.000
301	A	755	SER	0	-0.100	-0.068	64.867	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	756	ASN	0	-0.056	-0.030	65.655	0.064	0.064	0.000	0.000	0.000	0.000
303	A	757	ASN	0	0.007	-0.004	68.966	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	758	ILE	0	-0.037	-0.030	72.158	0.054	0.054	0.000	0.000	0.000	0.000
305	A	759	TYR	0	-0.050	-0.009	68.354	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	760	LEU	0	0.019	0.014	68.880	0.055	0.055	0.000	0.000	0.000	0.000
307	A	761	LEU	0	0.002	0.011	64.580	0.033	0.033	0.000	0.000	0.000	0.000
308	A	762	LEU	0	0.019	0.005	68.069	0.021	0.021	0.000	0.000	0.000	0.000
309	A	763	PRO	0	0.020	0.023	65.010	-0.062	-0.062	0.000	0.000	0.000	0.000
310	A	764	ASN	0	-0.015	-0.010	65.852	0.015	0.015	0.000	0.000	0.000	0.000
311	A	765	GLY	0	0.017	-0.025	62.296	-0.076	-0.076	0.000	0.000	0.000	0.000
312	A	766	ALA	0	0.033	0.026	59.110	0.038	0.038	0.000	0.000	0.000	0.000
313	A	767	PHE	0	-0.001	0.003	59.163	-0.110	-0.110	0.000	0.000	0.000	0.000
314	A	768	GLY	0	0.018	0.029	59.488	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	769	THR	0	-0.013	-0.045	60.079	0.113	0.113	0.000	0.000	0.000	0.000
316	A	770	ARG	1	0.892	0.924	61.467	4.432	4.432	0.000	0.000	0.000	0.000
317	A	771	ALA	0	0.069	0.045	60.289	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	772	THR	0	-0.023	-0.016	55.990	-0.064	-0.064	0.000	0.000	0.000	0.000
319	A	773	GLY	0	0.027	0.018	58.191	-0.043	-0.043	0.000	0.000	0.000	0.000
320	A	774	GLY	0	-0.012	-0.016	59.206	-0.040	-0.040	0.000	0.000	0.000	0.000
321	A	775	LYS	1	0.793	0.878	53.896	5.233	5.233	0.000	0.000	0.000	0.000
322	A	776	ASP	-1	-0.779	-0.838	53.930	-5.299	-5.299	0.000	0.000	0.000	0.000
323	A	777	ALA	0	-0.013	0.001	56.028	0.045	0.045	0.000	0.000	0.000	0.000
324	A	778	ALA	0	-0.007	0.002	54.598	-0.121	-0.121	0.000	0.000	0.000	0.000
325	A	779	ALA	0	0.021	0.003	51.469	0.024	0.024	0.000	0.000	0.000	0.000
326	A	780	ALA	0	0.070	0.016	53.476	0.061	0.061	0.000	0.000	0.000	0.000
327	A	781	ARG	1	0.840	0.911	47.443	6.261	6.261	0.000	0.000	0.000	0.000
328	A	782	TYR	0	-0.043	-0.031	50.999	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	783	ILE	0	-0.001	0.029	57.118	0.064	0.064	0.000	0.000	0.000	0.000
330	A	784	TYR	0	0.004	-0.005	60.019	-0.100	-0.100	0.000	0.000	0.000	0.000
331	A	785	THR	0	-0.021	-0.031	62.941	0.019	0.019	0.000	0.000	0.000	0.000
332	A	786	GLU	-1	-0.810	-0.908	65.329	-4.396	-4.396	0.000	0.000	0.000	0.000
333	A	787	LEU	0	-0.008	-0.007	68.495	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	788	ASN	0	-0.018	-0.009	70.939	0.083	0.083	0.000	0.000	0.000	0.000
335	A	789	LYS	1	0.874	0.904	72.978	3.866	3.866	0.000	0.000	0.000	0.000
336	A	790	LEU	0	-0.028	0.000	76.305	0.052	0.052	0.000	0.000	0.000	0.000
337	A	791	THR	0	0.003	-0.020	71.893	0.044	0.044	0.000	0.000	0.000	0.000
338	A	792	ARG	1	0.811	0.878	75.110	4.070	4.070	0.000	0.000	0.000	0.000
339	A	793	LYS	1	0.851	0.928	77.312	3.776	3.776	0.000	0.000	0.000	0.000
340	A	794	ILE	0	0.009	0.018	75.384	0.032	0.032	0.000	0.000	0.000	0.000
341	A	795	PHE	0	-0.004	-0.010	72.254	0.016	0.016	0.000	0.000	0.000	0.000
342	A	796	HIS	0	0.045	0.033	76.829	-0.051	-0.051	0.000	0.000	0.000	0.000
343	A	797	PRO	0	0.001	-0.003	78.763	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	798	ALA	0	-0.013	-0.011	79.780	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	799	ASP	-1	-0.716	-0.816	79.648	-3.733	-3.733	0.000	0.000	0.000	0.000
346	A	800	ASP	-1	-0.735	-0.851	75.264	-4.101	-4.101	0.000	0.000	0.000	0.000
347	A	801	PRO	0	-0.038	-0.010	77.398	-0.041	-0.041	0.000	0.000	0.000	0.000
348	A	802	LEU	0	-0.023	0.002	79.524	0.022	0.022	0.000	0.000	0.000	0.000
349	A	803	TYR	0	-0.011	0.007	74.352	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	804	LYS	1	0.881	0.923	72.335	4.195	4.195	0.000	0.000	0.000	0.000
351	A	805	TYR	0	-0.076	-0.061	70.713	-0.063	-0.063	0.000	0.000	0.000	0.000
352	A	806	ILE	0	0.004	0.008	64.983	0.017	0.017	0.000	0.000	0.000	0.000
353	A	807	GLN	0	-0.035	-0.024	67.214	-0.028	-0.028	0.000	0.000	0.000	0.000
354	A	808	GLU	-1	-0.922	-0.960	61.118	-4.938	-4.938	0.000	0.000	0.000	0.000
355	A	809	ASP	-1	-0.869	-0.942	59.627	-5.014	-5.014	0.000	0.000	0.000	0.000
356	A	810	GLU	-1	-0.962	-0.972	62.018	-4.693	-4.693	0.000	0.000	0.000	0.000
357	A	811	LYS	1	0.820	0.921	60.569	4.990	4.990	0.000	0.000	0.000	0.000
358	A	812	THR	0	-0.018	-0.013	65.683	0.007	0.007	0.000	0.000	0.000	0.000
359	A	813	VAL	0	0.001	0.023	62.987	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	814	GLU	-1	-0.785	-0.895	64.072	-4.670	-4.670	0.000	0.000	0.000	0.000
361	A	815	PRO	0	-0.015	-0.008	67.815	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	816	GLU	-1	-0.857	-0.913	68.781	-4.319	-4.319	0.000	0.000	0.000	0.000
363	A	817	TRP	0	-0.077	-0.043	69.262	-0.033	-0.033	0.000	0.000	0.000	0.000
364	A	818	TYR	0	-0.045	-0.038	70.504	0.006	0.006	0.000	0.000	0.000	0.000
365	A	819	LEU	0	-0.003	-0.007	73.374	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	820	PRO	0	-0.028	0.004	74.525	0.046	0.046	0.000	0.000	0.000	0.000
367	A	821	ILE	0	-0.004	-0.012	77.411	0.021	0.021	0.000	0.000	0.000	0.000
368	A	822	LEU	0	0.009	0.004	78.135	0.051	0.051	0.000	0.000	0.000	0.000
369	A	823	PRO	0	0.062	0.040	76.426	-0.048	-0.048	0.000	0.000	0.000	0.000
370	A	824	MET	0	0.024	0.009	72.280	0.002	0.002	0.000	0.000	0.000	0.000
371	A	825	ILE	0	-0.010	0.007	69.601	-0.044	-0.044	0.000	0.000	0.000	0.000
372	A	826	LEU	0	-0.038	-0.005	71.809	-0.027	-0.027	0.000	0.000	0.000	0.000
373	A	827	VAL	0	0.009	0.000	74.134	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	828	ASN	0	0.012	-0.026	69.032	0.027	0.027	0.000	0.000	0.000	0.000
375	A	829	GLY	0	0.042	0.047	69.122	-0.053	-0.053	0.000	0.000	0.000	0.000
376	A	830	ALA	0	-0.033	-0.033	66.359	-0.024	-0.024	0.000	0.000	0.000	0.000
377	A	831	GLU	-1	-0.800	-0.864	61.147	-4.854	-4.854	0.000	0.000	0.000	0.000
378	A	832	GLY	0	-0.008	0.005	59.783	-0.054	-0.054	0.000	0.000	0.000	0.000
379	A	833	ILE	0	0.000	-0.004	56.331	0.053	0.053	0.000	0.000	0.000	0.000
380	A	834	GLY	0	0.008	0.025	57.039	-0.073	-0.073	0.000	0.000	0.000	0.000
381	A	835	THR	0	-0.042	-0.074	54.216	-0.086	-0.086	0.000	0.000	0.000	0.000
382	A	836	GLY	0	-0.012	0.009	57.151	0.043	0.043	0.000	0.000	0.000	0.000
383	A	837	TRP	0	0.035	0.027	59.894	0.084	0.084	0.000	0.000	0.000	0.000
384	A	838	SER	0	-0.033	-0.028	60.276	-0.081	-0.081	0.000	0.000	0.000	0.000
385	A	839	THR	0	-0.028	-0.037	62.167	0.076	0.076	0.000	0.000	0.000	0.000
386	A	840	TYR	0	-0.040	-0.018	63.931	-0.063	-0.063	0.000	0.000	0.000	0.000
387	A	841	ILE	0	0.002	0.016	66.420	0.066	0.066	0.000	0.000	0.000	0.000
388	A	842	PRO	0	0.019	0.025	68.976	-0.049	-0.049	0.000	0.000	0.000	0.000
389	A	843	PRO	0	0.013	0.007	69.266	0.033	0.033	0.000	0.000	0.000	0.000
390	A	844	PHE	0	0.030	0.016	72.217	0.027	0.027	0.000	0.000	0.000	0.000
391	A	845	ASN	0	0.020	-0.003	76.079	-0.036	-0.036	0.000	0.000	0.000	0.000
392	A	846	PRO	0	0.011	-0.005	77.355	0.031	0.031	0.000	0.000	0.000	0.000
393	A	847	LEU	0	0.008	0.005	79.798	0.035	0.035	0.000	0.000	0.000	0.000
394	A	848	GLU	-1	-0.836	-0.907	82.172	-3.737	-3.737	0.000	0.000	0.000	0.000
395	A	849	ILE	0	0.002	0.002	77.654	0.029	0.029	0.000	0.000	0.000	0.000
396	A	850	ILE	0	-0.009	-0.007	82.267	0.028	0.028	0.000	0.000	0.000	0.000
397	A	851	LYS	1	0.762	0.866	84.872	3.494	3.494	0.000	0.000	0.000	0.000
398	A	852	ASN	0	0.055	0.007	83.858	0.075	0.075	0.000	0.000	0.000	0.000
399	A	853	ILE	0	-0.042	-0.016	81.968	0.015	0.015	0.000	0.000	0.000	0.000
400	A	854	ARG	1	0.773	0.840	86.339	3.504	3.504	0.000	0.000	0.000	0.000
401	A	855	HIS	0	0.031	0.023	89.354	0.007	0.007	0.000	0.000	0.000	0.000
402	A	856	LEU	0	0.050	0.025	85.540	0.024	0.024	0.000	0.000	0.000	0.000
403	A	857	MET	0	-0.092	-0.025	89.058	0.020	0.020	0.000	0.000	0.000	0.000
404	A	858	ASN	0	-0.080	-0.036	91.524	0.036	0.036	0.000	0.000	0.000	0.000
405	A	859	ASP	-1	-0.923	-0.951	93.137	-3.284	-3.284	0.000	0.000	0.000	0.000
406	A	860	GLU	-1	-0.844	-0.893	93.360	-3.259	-3.259	0.000	0.000	0.000	0.000
407	A	861	GLU	-1	-0.965	-0.987	91.653	-3.344	-3.344	0.000	0.000	0.000	0.000
408	A	862	LEU	0	-0.055	-0.028	84.860	-0.017	-0.017	0.000	0.000	0.000	0.000
409	A	863	GLU	-1	-0.785	-0.876	87.156	-3.471	-3.471	0.000	0.000	0.000	0.000
410	A	864	GLN	0	-0.078	-0.037	81.039	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	865	MET	0	-0.043	-0.004	79.733	0.008	0.008	0.000	0.000	0.000	0.000
412	A	866	HIS	0	0.042	0.033	78.548	-0.076	-0.076	0.000	0.000	0.000	0.000
413	A	867	PRO	0	-0.037	-0.017	73.470	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	868	TRP	0	0.013	-0.001	75.067	0.007	0.007	0.000	0.000	0.000	0.000
415	A	869	PHE	0	0.026	0.003	69.145	-0.052	-0.052	0.000	0.000	0.000	0.000
416	A	870	ARG	1	0.794	0.871	70.111	4.339	4.339	0.000	0.000	0.000	0.000
417	A	871	GLY	0	-0.016	-0.011	73.000	-0.056	-0.056	0.000	0.000	0.000	0.000
418	A	872	TRP	0	-0.088	-0.030	71.538	-0.013	-0.013	0.000	0.000	0.000	0.000
419	A	873	THR	0	-0.010	-0.022	74.320	0.061	0.061	0.000	0.000	0.000	0.000
420	A	874	GLY	0	0.015	0.021	75.048	0.033	0.033	0.000	0.000	0.000	0.000
421	A	875	THR	0	0.007	0.002	76.043	0.034	0.034	0.000	0.000	0.000	0.000
422	A	876	ILE	0	0.004	-0.019	74.298	-0.073	-0.073	0.000	0.000	0.000	0.000
423	A	877	GLU	-1	-0.768	-0.827	77.157	-3.904	-3.904	0.000	0.000	0.000	0.000
424	A	878	GLU	-1	-0.789	-0.909	77.289	-3.915	-3.915	0.000	0.000	0.000	0.000
425	A	879	ILE	0	-0.059	-0.033	74.128	0.029	0.029	0.000	0.000	0.000	0.000
426	A	880	GLU	-1	-0.823	-0.890	76.068	-4.020	-4.020	0.000	0.000	0.000	0.000
427	A	881	PRO	0	0.023	0.015	77.928	-0.042	-0.042	0.000	0.000	0.000	0.000
428	A	882	LEU	0	-0.028	-0.006	74.675	-0.049	-0.049	0.000	0.000	0.000	0.000
429	A	883	ARG	1	0.768	0.841	70.784	4.081	4.081	0.000	0.000	0.000	0.000
430	A	884	TYR	0	0.031	-0.002	73.385	0.030	0.030	0.000	0.000	0.000	0.000
431	A	885	ARG	1	0.809	0.891	72.787	3.989	3.989	0.000	0.000	0.000	0.000
432	A	886	MET	0	-0.037	0.017	68.829	0.063	0.063	0.000	0.000	0.000	0.000
433	A	887	TYR	0	-0.035	-0.051	71.793	-0.085	-0.085	0.000	0.000	0.000	0.000
434	A	888	GLY	0	-0.001	-0.011	71.873	0.001	0.001	0.000	0.000	0.000	0.000
435	A	889	ARG	1	0.860	0.903	72.682	4.109	4.109	0.000	0.000	0.000	0.000
436	A	890	ILE	0	-0.052	-0.025	71.631	-0.062	-0.062	0.000	0.000	0.000	0.000
437	A	891	GLU	-1	-0.842	-0.907	75.037	-3.898	-3.898	0.000	0.000	0.000	0.000
438	A	892	GLN	0	-0.016	-0.011	77.235	-0.042	-0.042	0.000	0.000	0.000	0.000
439	A	893	ILE	0	-0.002	0.001	76.126	0.050	0.050	0.000	0.000	0.000	0.000
440	A	894	GLY	0	0.041	0.021	79.399	0.032	0.032	0.000	0.000	0.000	0.000
441	A	895	ASP	-1	-0.908	-0.953	79.378	-3.845	-3.845	0.000	0.000	0.000	0.000
442	A	896	ASN	0	-0.091	-0.062	75.083	-0.028	-0.028	0.000	0.000	0.000	0.000
443	A	897	VAL	0	0.028	0.023	74.454	-0.072	-0.072	0.000	0.000	0.000	0.000
444	A	898	LEU	0	0.001	-0.006	72.750	0.066	0.066	0.000	0.000	0.000	0.000
445	A	899	GLU	-1	-0.808	-0.898	72.977	-4.190	-4.190	0.000	0.000	0.000	0.000
446	A	900	ILE	0	-0.043	-0.017	68.407	0.039	0.039	0.000	0.000	0.000	0.000
447	A	901	THR	0	0.036	0.021	71.816	-0.020	-0.020	0.000	0.000	0.000	0.000
448	A	902	GLU	-1	-0.712	-0.817	71.527	-4.281	-4.281	0.000	0.000	0.000	0.000
449	A	903	LEU	0	-0.035	-0.014	65.656	-0.027	-0.027	0.000	0.000	0.000	0.000
450	A	904	PRO	0	0.042	0.023	68.131	0.038	0.038	0.000	0.000	0.000	0.000
451	A	905	ALA	0	0.036	0.022	67.954	-0.077	-0.077	0.000	0.000	0.000	0.000
452	A	906	ARG	1	0.755	0.840	62.943	4.724	4.724	0.000	0.000	0.000	0.000
453	A	907	THR	0	-0.037	-0.013	63.520	-0.091	-0.091	0.000	0.000	0.000	0.000
454	A	908	TRP	0	-0.037	-0.006	59.483	0.047	0.047	0.000	0.000	0.000	0.000
455	A	909	THR	0	0.050	0.017	62.045	-0.024	-0.024	0.000	0.000	0.000	0.000
456	A	910	SER	0	-0.012	-0.022	57.152	-0.008	-0.008	0.000	0.000	0.000	0.000
457	A	911	THR	0	0.019	0.009	58.057	-0.011	-0.011	0.000	0.000	0.000	0.000
458	A	912	ILE	0	0.006	0.009	59.374	-0.011	-0.011	0.000	0.000	0.000	0.000
459	A	913	LYS	1	0.860	0.920	58.390	5.129	5.129	0.000	0.000	0.000	0.000
460	A	914	GLU	-1	-0.931	-0.967	55.424	-5.503	-5.503	0.000	0.000	0.000	0.000
461	A	915	TYR	0	-0.038	-0.034	58.097	-0.053	-0.053	0.000	0.000	0.000	0.000
462	A	916	LEU	0	0.031	0.012	60.244	0.023	0.023	0.000	0.000	0.000	0.000
463	A	917	LEU	0	0.014	-0.001	56.789	0.012	0.012	0.000	0.000	0.000	0.000
464	A	918	LEU	0	-0.048	-0.021	55.189	-0.026	-0.026	0.000	0.000	0.000	0.000
465	A	919	GLY	0	0.007	0.000	58.462	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	920	LEU	0	-0.005	0.009	61.543	0.046	0.046	0.000	0.000	0.000	0.000
467	A	921	SER	0	-0.075	-0.053	57.246	-0.012	-0.012	0.000	0.000	0.000	0.000
468	A	922	GLY	0	0.013	0.013	56.897	-0.085	-0.085	0.000	0.000	0.000	0.000
469	A	923	ASN	0	0.001	-0.003	53.371	-0.024	-0.024	0.000	0.000	0.000	0.000
470	A	924	ASP	-1	-0.838	-0.931	51.130	-5.756	-5.756	0.000	0.000	0.000	0.000
471	A	925	LYS	1	0.879	0.937	53.597	5.522	5.522	0.000	0.000	0.000	0.000
472	A	926	ILE	0	-0.076	-0.031	55.965	0.097	0.097	0.000	0.000	0.000	0.000
473	A	927	LYS	1	0.979	0.994	58.642	5.076	5.076	0.000	0.000	0.000	0.000
474	A	928	PRO	0	0.006	0.002	59.753	0.038	0.038	0.000	0.000	0.000	0.000
475	A	929	TRP	0	-0.071	-0.019	62.307	0.080	0.080	0.000	0.000	0.000	0.000
476	A	930	ILE	0	-0.041	-0.006	64.308	0.091	0.091	0.000	0.000	0.000	0.000
477	A	931	LYS	1	0.827	0.902	65.455	4.434	4.434	0.000	0.000	0.000	0.000
478	A	932	ASP	-1	-0.837	-0.934	66.445	-4.668	-4.668	0.000	0.000	0.000	0.000
479	A	933	MET	0	-0.092	-0.043	63.114	0.053	0.053	0.000	0.000	0.000	0.000
480	A	934	GLU	-1	-0.833	-0.892	65.802	-4.498	-4.498	0.000	0.000	0.000	0.000
481	A	935	GLU	-1	-0.825	-0.906	62.675	-4.934	-4.934	0.000	0.000	0.000	0.000
482	A	936	GLN	0	-0.005	-0.015	67.041	0.034	0.034	0.000	0.000	0.000	0.000
483	A	937	HIS	0	-0.066	-0.038	64.662	0.102	0.102	0.000	0.000	0.000	0.000
484	A	938	ASP	-1	-0.864	-0.924	68.673	-4.334	-4.334	0.000	0.000	0.000	0.000
485	A	939	ASP	-1	-0.930	-0.962	68.889	-4.461	-4.461	0.000	0.000	0.000	0.000
486	A	940	ASN	0	-0.115	-0.053	70.609	0.005	0.005	0.000	0.000	0.000	0.000
487	A	941	ILE	0	-0.032	-0.027	67.200	-0.042	-0.042	0.000	0.000	0.000	0.000
488	A	942	LYS	1	0.851	0.901	69.338	4.254	4.254	0.000	0.000	0.000	0.000
489	A	943	PHE	0	-0.025	-0.009	63.907	-0.056	-0.056	0.000	0.000	0.000	0.000
490	A	944	ILE	0	0.041	0.026	69.276	0.060	0.060	0.000	0.000	0.000	0.000
491	A	945	ILE	0	-0.036	-0.024	68.279	-0.087	-0.087	0.000	0.000	0.000	0.000
492	A	946	THR	0	0.035	0.028	69.853	0.099	0.099	0.000	0.000	0.000	0.000
493	A	947	LEU	0	-0.008	-0.001	69.494	-0.077	-0.077	0.000	0.000	0.000	0.000
494	A	948	SER	0	-0.032	-0.047	70.951	0.002	0.002	0.000	0.000	0.000	0.000
495	A	949	PRO	0	0.037	0.015	73.013	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	950	GLU	-1	-0.784	-0.859	71.532	-4.303	-4.303	0.000	0.000	0.000	0.000
497	A	951	GLU	-1	-0.742	-0.865	67.976	-4.526	-4.526	0.000	0.000	0.000	0.000
498	A	952	MET	0	-0.023	0.029	71.864	0.009	0.009	0.000	0.000	0.000	0.000
499	A	953	ALA	0	-0.003	0.000	74.804	0.029	0.029	0.000	0.000	0.000	0.000
500	A	954	LYS	1	0.826	0.884	68.727	4.483	4.483	0.000	0.000	0.000	0.000
501	A	955	THR	0	-0.001	-0.020	71.550	-0.041	-0.041	0.000	0.000	0.000	0.000
502	A	956	ARG	1	0.893	0.939	73.187	3.937	3.937	0.000	0.000	0.000	0.000
503	A	957	LYS	1	0.880	0.955	72.859	4.214	4.214	0.000	0.000	0.000	0.000
504	A	958	ILE	0	-0.111	-0.060	69.282	-0.014	-0.014	0.000	0.000	0.000	0.000
505	A	959	GLY	0	0.079	0.065	73.261	0.000	0.000	0.000	0.000	0.000	0.000
506	A	960	PHE	0	0.030	-0.011	72.642	-0.064	-0.064	0.000	0.000	0.000	0.000
507	A	961	TYR	0	0.030	0.015	71.855	-0.083	-0.083	0.000	0.000	0.000	0.000
508	A	962	GLU	-1	-0.851	-0.932	70.182	-4.258	-4.258	0.000	0.000	0.000	0.000
509	A	963	ARG	1	0.804	0.913	65.833	4.478	4.478	0.000	0.000	0.000	0.000
510	A	964	PHE	0	0.028	-0.004	66.884	-0.092	-0.092	0.000	0.000	0.000	0.000
511	A	965	LYS	1	0.836	0.942	60.705	4.906	4.906	0.000	0.000	0.000	0.000
512	A	966	LEU	0	-0.002	0.009	66.888	-0.032	-0.032	0.000	0.000	0.000	0.000
513	A	967	ILE	0	0.032	0.007	68.940	0.069	0.069	0.000	0.000	0.000	0.000
514	A	968	SER	0	-0.041	-0.012	66.771	-0.058	-0.058	0.000	0.000	0.000	0.000
515	A	969	PRO	0	0.014	0.003	66.848	0.063	0.063	0.000	0.000	0.000	0.000
516	A	970	ILE	0	0.017	0.008	68.681	-0.052	-0.052	0.000	0.000	0.000	0.000
517	A	971	SER	0	-0.025	-0.023	68.692	0.069	0.069	0.000	0.000	0.000	0.000
518	A	972	LEU	0	0.054	0.023	70.029	-0.047	-0.047	0.000	0.000	0.000	0.000
519	A	973	MET	0	0.006	0.014	70.397	-0.023	-0.023	0.000	0.000	0.000	0.000
520	A	974	ASN	0	-0.054	-0.037	64.762	0.014	0.014	0.000	0.000	0.000	0.000
521	A	975	MET	0	0.049	0.064	67.788	-0.056	-0.056	0.000	0.000	0.000	0.000
522	A	976	VAL	0	-0.029	-0.012	66.104	0.036	0.036	0.000	0.000	0.000	0.000
523	A	977	ALA	0	0.017	0.022	67.946	-0.044	-0.044	0.000	0.000	0.000	0.000
524	A	978	PHE	0	-0.055	-0.024	63.582	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	979	ASP	-1	-0.705	-0.866	69.306	-4.106	-4.106	0.000	0.000	0.000	0.000
526	A	980	PRO	0	0.025	0.014	72.558	-0.046	-0.046	0.000	0.000	0.000	0.000
527	A	981	HIS	0	0.002	0.021	74.297	-0.033	-0.033	0.000	0.000	0.000	0.000
528	A	982	GLY	0	0.007	0.025	70.134	-0.043	-0.043	0.000	0.000	0.000	0.000
529	A	983	LYS	1	0.763	0.848	68.967	4.237	4.237	0.000	0.000	0.000	0.000
530	A	984	ILE	0	-0.035	-0.002	64.468	0.026	0.026	0.000	0.000	0.000	0.000
531	A	985	LYS	1	0.836	0.910	68.275	4.014	4.014	0.000	0.000	0.000	0.000
532	A	986	LYS	1	0.856	0.921	68.682	4.334	4.334	0.000	0.000	0.000	0.000
533	A	987	TYR	0	-0.065	-0.063	71.376	0.034	0.034	0.000	0.000	0.000	0.000
534	A	988	ASN	0	-0.047	-0.040	73.939	-0.065	-0.065	0.000	0.000	0.000	0.000
535	A	989	SER	0	0.034	0.005	76.648	0.043	0.043	0.000	0.000	0.000	0.000
536	A	990	VAL	0	0.052	0.022	76.574	-0.020	-0.020	0.000	0.000	0.000	0.000
537	A	991	ASN	0	0.043	0.007	78.212	-0.042	-0.042	0.000	0.000	0.000	0.000
538	A	992	GLU	-1	-0.780	-0.853	78.013	-3.920	-3.920	0.000	0.000	0.000	0.000
539	A	993	ILE	0	-0.003	-0.002	73.892	0.004	0.004	0.000	0.000	0.000	0.000
540	A	994	LEU	0	-0.025	-0.010	77.665	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	995	SER	0	0.024	-0.009	80.470	0.042	0.042	0.000	0.000	0.000	0.000
542	A	996	GLU	-1	-0.807	-0.887	76.107	-3.986	-3.986	0.000	0.000	0.000	0.000
543	A	997	PHE	0	0.001	0.001	77.424	0.006	0.006	0.000	0.000	0.000	0.000
544	A	998	TYR	0	-0.009	-0.025	79.693	0.012	0.012	0.000	0.000	0.000	0.000
545	A	999	TYR	0	0.037	0.008	83.461	0.013	0.013	0.000	0.000	0.000	0.000
546	A	1000	VAL	0	0.003	0.007	78.609	0.021	0.021	0.000	0.000	0.000	0.000
547	A	1001	ARG	1	0.803	0.878	80.368	3.780	3.780	0.000	0.000	0.000	0.000
548	A	1002	LEU	0	0.007	0.010	82.864	0.021	0.021	0.000	0.000	0.000	0.000
549	A	1003	GLU	-1	-0.840	-0.905	84.409	-3.538	-3.538	0.000	0.000	0.000	0.000
550	A	1004	TYR	0	-0.018	-0.027	79.027	0.011	0.011	0.000	0.000	0.000	0.000
551	A	1005	TYR	0	-0.084	-0.064	84.041	-0.006	-0.006	0.000	0.000	0.000	0.000
552	A	1006	GLN	0	-0.059	-0.029	86.834	0.041	0.041	0.000	0.000	0.000	0.000
553	A	1007	LYS	1	0.886	0.928	82.624	3.682	3.682	0.000	0.000	0.000	0.000
554	A	1008	ARG	1	0.772	0.848	83.065	3.674	3.674	0.000	0.000	0.000	0.000
555	A	1009	LYS	1	0.831	0.910	86.610	3.266	3.266	0.000	0.000	0.000	0.000
556	A	1010	ASP	-1	-0.822	-0.881	89.374	-3.370	-3.370	0.000	0.000	0.000	0.000
557	A	1011	HIS	0	-0.018	-0.009	82.813	0.041	0.041	0.000	0.000	0.000	0.000
558	A	1012	MET	0	-0.010	-0.007	87.385	-0.006	-0.006	0.000	0.000	0.000	0.000
559	A	1013	SER	0	-0.008	-0.026	89.320	0.028	0.028	0.000	0.000	0.000	0.000
560	A	1014	GLU	-1	-0.800	-0.878	88.873	-3.460	-3.460	0.000	0.000	0.000	0.000
561	A	1015	ARG	1	0.788	0.871	86.099	3.575	3.575	0.000	0.000	0.000	0.000
562	A	1016	LEU	0	-0.010	-0.003	90.846	0.019	0.019	0.000	0.000	0.000	0.000
563	A	1017	GLN	0	-0.014	-0.018	93.553	0.043	0.043	0.000	0.000	0.000	0.000
564	A	1018	TRP	0	-0.007	-0.012	87.794	0.010	0.010	0.000	0.000	0.000	0.000
565	A	1019	GLU	-1	-0.800	-0.890	91.856	-3.378	-3.378	0.000	0.000	0.000	0.000
566	A	1020	VAL	0	0.023	0.023	94.881	0.025	0.025	0.000	0.000	0.000	0.000
567	A	1021	GLU	-1	-0.797	-0.843	97.593	-3.155	-3.155	0.000	0.000	0.000	0.000
568	A	1022	LYS	1	0.920	0.971	90.736	3.440	3.440	0.000	0.000	0.000	0.000
569	A	1023	TYR	0	-0.048	-0.054	93.324	0.020	0.020	0.000	0.000	0.000	0.000
570	A	1024	SER	0	-0.016	-0.024	99.167	0.042	0.042	0.000	0.000	0.000	0.000
571	A	1025	PHE	0	0.005	-0.002	100.192	0.035	0.035	0.000	0.000	0.000	0.000
572	A	1026	GLN	0	-0.029	-0.029	95.188	0.014	0.014	0.000	0.000	0.000	0.000
573	A	1027	VAL	0	-0.030	-0.016	100.770	0.019	0.019	0.000	0.000	0.000	0.000
574	A	1028	LYS	1	0.870	0.954	103.949	2.986	2.986	0.000	0.000	0.000	0.000
575	A	1029	PHE	0	0.026	0.003	100.631	0.022	0.022	0.000	0.000	0.000	0.000
576	A	1030	ILE	0	-0.021	-0.016	101.192	0.014	0.014	0.000	0.000	0.000	0.000
577	A	1031	LYS	1	0.844	0.905	104.956	2.832	2.832	0.000	0.000	0.000	0.000
578	A	1032	MET	0	0.012	0.009	107.969	0.008	0.008	0.000	0.000	0.000	0.000
579	A	1033	ILE	0	-0.033	-0.005	104.237	0.016	0.016	0.000	0.000	0.000	0.000
580	A	1034	ILE	0	-0.064	-0.029	106.902	0.019	0.019	0.000	0.000	0.000	0.000
581	A	1035	GLU	-1	-0.863	-0.912	110.182	-2.777	-2.777	0.000	0.000	0.000	0.000
582	A	1036	LYS	1	0.875	0.937	111.894	2.779	2.779	0.000	0.000	0.000	0.000
583	A	1037	GLU	-1	-0.889	-0.931	111.907	-2.777	-2.777	0.000	0.000	0.000	0.000
584	A	1038	LEU	0	-0.027	-0.001	105.022	-0.010	-0.010	0.000	0.000	0.000	0.000
585	A	1039	THR	0	0.003	-0.006	108.451	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	1040	VAL	0	0.021	-0.002	101.951	-0.015	-0.015	0.000	0.000	0.000	0.000
587	A	1041	THR	0	0.021	-0.009	104.521	-0.025	-0.025	0.000	0.000	0.000	0.000
588	A	1042	ASN	0	-0.031	-0.016	104.413	0.020	0.020	0.000	0.000	0.000	0.000
589	A	1043	LYS	1	0.816	0.921	105.224	2.943	2.943	0.000	0.000	0.000	0.000
590	A	1044	PRO	0	0.043	0.007	102.490	-0.033	-0.033	0.000	0.000	0.000	0.000
591	A	1045	ARG	1	0.997	0.993	93.049	3.329	3.329	0.000	0.000	0.000	0.000
592	A	1046	ASN	0	0.032	0.000	97.804	-0.020	-0.020	0.000	0.000	0.000	0.000
593	A	1047	ALA	0	0.035	0.031	100.564	0.010	0.010	0.000	0.000	0.000	0.000
594	A	1048	ILE	0	0.009	0.013	101.584	0.016	0.016	0.000	0.000	0.000	0.000
595	A	1049	ILE	0	-0.029	-0.017	96.733	0.001	0.001	0.000	0.000	0.000	0.000
596	A	1050	GLN	0	0.003	0.007	100.787	0.021	0.021	0.000	0.000	0.000	0.000
597	A	1051	GLU	-1	-0.784	-0.875	103.594	-2.905	-2.905	0.000	0.000	0.000	0.000
598	A	1052	LEU	0	-0.026	-0.018	100.411	0.014	0.014	0.000	0.000	0.000	0.000
599	A	1053	GLU	-1	-0.770	-0.864	100.154	-3.128	-3.128	0.000	0.000	0.000	0.000
600	A	1054	ASN	0	-0.079	-0.050	103.214	0.032	0.032	0.000	0.000	0.000	0.000
601	A	1055	LEU	0	-0.007	0.007	106.733	0.023	0.023	0.000	0.000	0.000	0.000
602	A	1056	GLY	0	0.005	0.004	104.881	0.006	0.006	0.000	0.000	0.000	0.000
603	A	1057	PHE	0	-0.051	-0.035	101.285	-0.006	-0.006	0.000	0.000	0.000	0.000
604	A	1058	PRO	0	0.010	0.036	97.672	-0.010	-0.010	0.000	0.000	0.000	0.000
605	A	1059	ARG	1	0.804	0.903	94.208	3.224	3.224	0.000	0.000	0.000	0.000
606	A	1060	PHE	0	0.036	0.000	92.232	0.000	0.000	0.000	0.000	0.000	0.000
607	A	1061	ASN	0	0.005	-0.001	87.447	-0.010	-0.010	0.000	0.000	0.000	0.000
608	A	1062	LYS	1	0.899	0.949	83.610	3.663	3.663	0.000	0.000	0.000	0.000
609	A	1063	GLU	-1	-0.816	-0.899	84.333	-3.616	-3.616	0.000	0.000	0.000	0.000
610	A	1064	GLY	0	-0.039	-0.019	85.656	0.009	0.009	0.000	0.000	0.000	0.000
611	A	1065	LYS	1	0.873	0.950	87.361	3.576	3.576	0.000	0.000	0.000	0.000
612	A	1066	PRO	0	0.001	0.005	91.152	-0.009	-0.009	0.000	0.000	0.000	0.000
613	A	1067	TYR	0	-0.013	-0.026	93.539	-0.028	-0.028	0.000	0.000	0.000	0.000
614	A	1068	TYR	0	-0.042	-0.060	95.535	0.031	0.031	0.000	0.000	0.000	0.000
615	A	1069	GLY	0	0.025	0.019	98.998	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	1070	SER	0	0.032	0.005	98.947	-0.019	-0.019	0.000	0.000	0.000	0.000
617	A	1071	PRO	0	-0.050	0.011	93.974	0.022	0.022	0.000	0.000	0.000	0.000
618	A	1107	GLU	-1	-0.897	-0.968	86.218	-3.544	-3.544	0.000	0.000	0.000	0.000
619	A	1108	GLU	-1	-0.912	-0.975	82.858	-3.647	-3.647	0.000	0.000	0.000	0.000
620	A	1109	LEU	0	-0.020	0.011	86.184	0.011	0.011	0.000	0.000	0.000	0.000
621	A	1110	TYR	0	0.034	0.014	88.064	0.039	0.039	0.000	0.000	0.000	0.000
622	A	1111	GLY	0	0.007	-0.001	89.896	0.034	0.034	0.000	0.000	0.000	0.000
623	A	1112	THR	0	-0.084	-0.038	90.192	0.016	0.016	0.000	0.000	0.000	0.000
624	A	1113	TYR	0	0.060	-0.002	93.037	0.001	0.001	0.000	0.000	0.000	0.000
625	A	1114	GLU	-1	-0.890	-0.938	90.153	-3.401	-3.401	0.000	0.000	0.000	0.000
626	A	1115	TYR	0	-0.109	-0.070	93.322	-0.002	-0.002	0.000	0.000	0.000	0.000
627	A	1116	LEU	0	0.006	0.009	94.311	0.019	0.019	0.000	0.000	0.000	0.000
628	A	1117	LEU	0	0.000	-0.021	96.126	0.011	0.011	0.000	0.000	0.000	0.000
629	A	1118	GLY	0	0.042	0.039	93.082	-0.005	-0.005	0.000	0.000	0.000	0.000
630	A	1119	MET	0	-0.117	-0.038	93.721	-0.019	-0.019	0.000	0.000	0.000	0.000
631	A	1120	ARG	1	0.956	0.975	88.955	3.478	3.478	0.000	0.000	0.000	0.000
632	A	1121	ILE	0	0.120	0.055	96.311	0.019	0.019	0.000	0.000	0.000	0.000
633	A	1122	TRP	0	0.025	0.008	96.889	0.034	0.034	0.000	0.000	0.000	0.000
634	A	1123	SER	0	-0.053	-0.032	98.403	0.015	0.015	0.000	0.000	0.000	0.000
635	A	1124	LEU	0	0.030	0.024	100.793	0.016	0.016	0.000	0.000	0.000	0.000
636	A	1125	THR	0	-0.060	-0.032	102.671	0.030	0.030	0.000	0.000	0.000	0.000
637	A	1126	LYS	1	0.975	0.976	104.997	2.887	2.887	0.000	0.000	0.000	0.000
638	A	1127	GLU	-1	-0.830	-0.917	103.482	-2.966	-2.966	0.000	0.000	0.000	0.000
639	A	1128	ARG	1	0.917	0.971	94.484	3.243	3.243	0.000	0.000	0.000	0.000
640	A	1129	TYR	0	0.075	0.039	101.886	-0.015	-0.015	0.000	0.000	0.000	0.000
641	A	1130	GLN	0	0.017	-0.001	104.407	0.008	0.008	0.000	0.000	0.000	0.000
642	A	1131	LYS	1	0.880	0.938	96.258	3.239	3.239	0.000	0.000	0.000	0.000
643	A	1132	LEU	0	-0.017	-0.003	98.959	-0.022	-0.022	0.000	0.000	0.000	0.000
644	A	1133	LEU	0	0.019	0.005	101.231	-0.009	-0.009	0.000	0.000	0.000	0.000
645	A	1134	LYS	1	0.786	0.886	100.386	3.131	3.131	0.000	0.000	0.000	0.000
646	A	1135	GLN	0	0.017	0.002	95.554	-0.010	-0.010	0.000	0.000	0.000	0.000
647	A	1136	LYS	1	0.809	0.900	98.977	2.990	2.990	0.000	0.000	0.000	0.000
648	A	1137	GLN	0	0.036	0.029	100.916	-0.018	-0.018	0.000	0.000	0.000	0.000
649	A	1138	GLU	-1	-0.811	-0.891	98.500	-3.173	-3.173	0.000	0.000	0.000	0.000
650	A	1139	LYS	1	0.785	0.889	92.393	3.353	3.353	0.000	0.000	0.000	0.000
651	A	1140	GLU	-1	-0.773	-0.880	97.841	-3.035	-3.035	0.000	0.000	0.000	0.000
652	A	1141	THR	0	-0.028	-0.021	100.565	0.011	0.011	0.000	0.000	0.000	0.000
653	A	1142	GLU	-1	-0.894	-0.941	92.710	-3.362	-3.362	0.000	0.000	0.000	0.000
654	A	1143	LEU	0	0.002	0.002	95.900	-0.021	-0.021	0.000	0.000	0.000	0.000
655	A	1144	GLU	-1	-0.829	-0.913	97.268	-3.014	-3.014	0.000	0.000	0.000	0.000
656	A	1145	ASN	0	-0.053	-0.042	97.956	0.024	0.024	0.000	0.000	0.000	0.000
657	A	1146	LEU	0	-0.015	0.011	91.904	-0.010	-0.010	0.000	0.000	0.000	0.000
658	A	1147	LEU	0	0.001	-0.015	95.613	-0.010	-0.010	0.000	0.000	0.000	0.000
659	A	1148	LYS	1	0.827	0.917	97.924	3.056	3.056	0.000	0.000	0.000	0.000
660	A	1149	LEU	0	-0.008	0.027	94.079	0.008	0.008	0.000	0.000	0.000	0.000
661	A	1150	SER	0	0.001	-0.031	95.087	-0.020	-0.020	0.000	0.000	0.000	0.000
662	A	1151	ALA	0	0.039	0.004	89.745	-0.022	-0.022	0.000	0.000	0.000	0.000
663	A	1152	LYS	1	0.867	0.923	90.110	3.289	3.289	0.000	0.000	0.000	0.000
664	A	1153	ASP	-1	-0.815	-0.866	91.610	-3.262	-3.262	0.000	0.000	0.000	0.000
665	A	1154	ILE	0	-0.013	0.002	88.329	-0.019	-0.019	0.000	0.000	0.000	0.000
666	A	1155	TRP	0	0.007	0.008	83.536	-0.018	-0.018	0.000	0.000	0.000	0.000
667	A	1156	ASN	0	0.067	0.019	87.742	-0.053	-0.053	0.000	0.000	0.000	0.000
668	A	1157	THR	0	-0.073	-0.047	90.298	0.015	0.015	0.000	0.000	0.000	0.000
669	A	1158	ASP	-1	-0.757	-0.853	84.779	-3.647	-3.647	0.000	0.000	0.000	0.000
670	A	1159	LEU	0	-0.007	-0.003	84.362	-0.036	-0.036	0.000	0.000	0.000	0.000
671	A	1160	LYS	1	0.970	1.004	86.217	3.315	3.315	0.000	0.000	0.000	0.000
672	A	1161	ALA	0	-0.024	-0.006	86.131	-0.013	-0.013	0.000	0.000	0.000	0.000
673	A	1162	PHE	0	0.007	0.004	78.640	-0.044	-0.044	0.000	0.000	0.000	0.000
674	A	1163	GLU	-1	-0.771	-0.864	83.242	-3.556	-3.556	0.000	0.000	0.000	0.000
675	A	1164	VAL	0	0.001	0.003	84.890	-0.019	-0.019	0.000	0.000	0.000	0.000
676	A	1165	GLY	0	0.010	0.002	82.402	-0.018	-0.018	0.000	0.000	0.000	0.000
677	A	1166	TYR	0	0.022	-0.003	77.704	-0.075	-0.075	0.000	0.000	0.000	0.000
678	A	1167	GLN	0	0.029	0.010	80.766	-0.033	-0.033	0.000	0.000	0.000	0.000
679	A	1168	GLU	-1	-0.840	-0.887	81.000	-3.840	-3.840	0.000	0.000	0.000	0.000
680	A	1169	PHE	0	-0.019	-0.025	73.468	-0.044	-0.044	0.000	0.000	0.000	0.000
681	A	1170	LEU	0	-0.003	-0.008	77.336	-0.055	-0.055	0.000	0.000	0.000	0.000
682	A	1171	GLN	0	-0.052	-0.024	78.633	0.018	0.018	0.000	0.000	0.000	0.000
683	A	1172	ARG	1	0.946	0.968	72.679	4.130	4.130	0.000	0.000	0.000	0.000
684	A	1173	ASP	-1	-0.770	-0.834	72.775	-4.315	-4.315	0.000	0.000	0.000	0.000
685	A	1174	ALA	0	-0.022	-0.025	74.306	-0.048	-0.048	0.000	0.000	0.000	0.000
686	A	1175	GLU	-1	-0.917	-0.951	76.103	-3.936	-3.936	0.000	0.000	0.000	0.000
687	A	1176	ALA	0	-0.042	-0.015	72.190	-0.019	-0.019	0.000	0.000	0.000	0.000
688	A	1177	ARG	1	0.787	0.894	70.432	4.148	4.148	0.000	0.000	0.000	0.000
689	A	1178	GLY	0	0.044	0.044	72.077	0.018	0.018	0.000	0.000	0.000	0.000

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