FMO DATABASE

FMODB ID: VK2R1

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	OptHSide
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	-15521622.93489
FMO2-HF: Nuclear repulsion	15241730.064248
FMO2-HF: Total energy	-279892.870642
FMO2-MP2: Total energy	-280716.642277

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.
94.273	96.176	0.029	-0.672	-1.26	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 : 0.965 / q_NPA : 0.961

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	0.048	0.051	3.813	0.230	1.390	0.000	-0.461	-0.699	0.001
4	A	422	ARG	1	0.963	0.974	5.113	28.143	28.143	0.000	0.000	0.000	0.000
5	A	423	ILE	0	-0.010	0.006	8.892	0.043	0.043	0.000	0.000	0.000	0.000
6	A	424	THR	0	0.013	-0.005	12.482	0.539	0.539	0.000	0.000	0.000	0.000
7	A	425	ASN	0	0.008	0.004	14.866	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	426	TYR	0	0.031	0.011	17.357	0.399	0.399	0.000	0.000	0.000	0.000
9	A	427	PRO	0	0.045	0.010	18.283	-0.297	-0.297	0.000	0.000	0.000	0.000
10	A	428	LYS	1	0.960	0.985	20.432	10.286	10.286	0.000	0.000	0.000	0.000
11	A	429	LEU	0	-0.041	0.003	14.636	0.147	0.147	0.000	0.000	0.000	0.000
12	A	430	GLU	-1	-0.826	-0.878	17.351	-12.151	-12.151	0.000	0.000	0.000	0.000
13	A	431	ASP	-1	-0.772	-0.850	11.019	-19.475	-19.475	0.000	0.000	0.000	0.000
14	A	432	ALA	0	0.065	0.051	12.152	0.059	0.059	0.000	0.000	0.000	0.000
15	A	433	ASN	0	-0.047	-0.035	10.690	-1.212	-1.212	0.000	0.000	0.000	0.000
16	A	434	LYS	1	0.832	0.908	7.704	17.604	17.604	0.000	0.000	0.000	0.000
17	A	435	ALA	0	0.068	0.054	7.937	-1.188	-1.188	0.000	0.000	0.000	0.000
18	A	436	GLY	0	-0.035	-0.025	6.737	-0.609	-0.609	0.000	0.000	0.000	0.000
19	A	437	THR	0	-0.085	-0.060	3.085	-5.842	-5.316	0.030	-0.205	-0.352	0.000
20	A	438	LYS	1	0.989	0.985	4.081	38.003	38.220	-0.001	-0.006	-0.209	0.000
21	A	439	GLU	-1	-0.753	-0.849	5.761	-18.574	-18.574	0.000	0.000	0.000	0.000
22	A	440	GLY	0	0.066	0.044	7.681	1.725	1.725	0.000	0.000	0.000	0.000
23	A	441	TYR	0	0.030	0.004	9.252	1.853	1.853	0.000	0.000	0.000	0.000
24	A	442	LYS	1	0.864	0.919	11.705	19.703	19.703	0.000	0.000	0.000	0.000
25	A	443	CYS	0	-0.106	-0.005	10.785	0.876	0.876	0.000	0.000	0.000	0.000
26	A	444	THR	0	0.014	0.002	13.583	0.112	0.112	0.000	0.000	0.000	0.000
27	A	445	LEU	0	-0.027	-0.004	16.368	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	446	VAL	0	0.021	0.004	17.857	0.385	0.385	0.000	0.000	0.000	0.000
29	A	447	LEU	0	-0.023	-0.004	21.086	-0.063	-0.063	0.000	0.000	0.000	0.000
30	A	448	THR	0	0.004	-0.007	23.423	0.356	0.356	0.000	0.000	0.000	0.000
31	A	449	GLU	-1	-0.858	-0.954	26.579	-8.864	-8.864	0.000	0.000	0.000	0.000
32	A	450	GLY	0	0.035	0.015	29.984	0.227	0.227	0.000	0.000	0.000	0.000
33	A	451	ASP	-1	-0.875	-0.948	30.941	-8.396	-8.396	0.000	0.000	0.000	0.000
34	A	452	SER	0	0.013	-0.008	31.706	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	453	ALA	0	0.051	0.036	29.674	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	454	LEU	0	-0.021	-0.008	25.059	-0.298	-0.298	0.000	0.000	0.000	0.000
37	A	455	SER	0	-0.015	-0.014	27.387	-0.194	-0.194	0.000	0.000	0.000	0.000
38	A	456	LEU	0	-0.002	0.007	29.306	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	457	ALA	0	0.051	0.027	24.360	-0.126	-0.126	0.000	0.000	0.000	0.000
40	A	458	VAL	0	-0.020	-0.007	24.280	-0.273	-0.273	0.000	0.000	0.000	0.000
41	A	459	ALA	0	-0.027	-0.014	25.588	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	460	GLY	0	0.013	-0.005	26.255	0.047	0.047	0.000	0.000	0.000	0.000
43	A	461	LEU	0	-0.002	-0.018	19.680	-0.219	-0.219	0.000	0.000	0.000	0.000
44	A	462	ALA	0	-0.069	-0.014	22.414	-0.311	-0.311	0.000	0.000	0.000	0.000
45	A	463	VAL	0	-0.062	-0.026	24.942	0.094	0.094	0.000	0.000	0.000	0.000
46	A	464	VAL	0	-0.023	-0.001	20.737	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	465	GLY	0	0.004	0.024	19.283	-0.462	-0.462	0.000	0.000	0.000	0.000
48	A	466	ARG	1	0.870	0.885	16.314	12.222	12.222	0.000	0.000	0.000	0.000
49	A	467	ASP	-1	-0.845	-0.918	13.071	-17.642	-17.642	0.000	0.000	0.000	0.000
50	A	468	TYR	0	-0.042	-0.067	11.624	-0.835	-0.835	0.000	0.000	0.000	0.000
51	A	469	TYR	0	0.012	-0.022	14.312	0.201	0.201	0.000	0.000	0.000	0.000
52	A	470	GLY	0	0.011	0.009	15.842	-0.280	-0.280	0.000	0.000	0.000	0.000
53	A	471	CYS	0	-0.033	-0.017	16.480	0.613	0.613	0.000	0.000	0.000	0.000
54	A	472	TYR	0	0.035	-0.001	19.518	-0.399	-0.399	0.000	0.000	0.000	0.000
55	A	473	PRO	0	0.021	0.010	21.392	0.202	0.202	0.000	0.000	0.000	0.000
56	A	474	LEU	0	-0.046	-0.003	23.977	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	475	ARG	1	0.828	0.897	25.875	9.194	9.194	0.000	0.000	0.000	0.000
58	A	476	GLY	0	-0.007	0.000	29.536	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	477	LYS	1	0.930	0.955	31.346	7.696	7.696	0.000	0.000	0.000	0.000
60	A	478	MET	0	-0.052	-0.012	35.063	-0.131	-0.131	0.000	0.000	0.000	0.000
61	A	479	LEU	0	-0.003	0.003	37.449	0.128	0.128	0.000	0.000	0.000	0.000
62	A	480	ASN	0	-0.017	-0.005	38.882	0.058	0.058	0.000	0.000	0.000	0.000
63	A	481	VAL	0	0.064	0.011	41.382	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	482	ARG	1	0.796	0.881	39.816	6.677	6.677	0.000	0.000	0.000	0.000
65	A	483	GLU	-1	-0.875	-0.902	40.909	-6.986	-6.986	0.000	0.000	0.000	0.000
66	A	484	ALA	0	0.000	-0.006	40.530	-0.165	-0.165	0.000	0.000	0.000	0.000
67	A	485	SER	0	0.030	-0.001	37.001	-0.152	-0.152	0.000	0.000	0.000	0.000
68	A	486	ALA	0	-0.027	-0.001	37.923	-0.213	-0.213	0.000	0.000	0.000	0.000
69	A	487	ASP	-1	-0.911	-0.937	39.773	-7.104	-7.104	0.000	0.000	0.000	0.000
70	A	488	GLN	0	-0.036	-0.024	37.116	-0.328	-0.328	0.000	0.000	0.000	0.000
71	A	489	ILE	0	-0.019	-0.017	34.031	-0.212	-0.212	0.000	0.000	0.000	0.000
72	A	490	LEU	0	-0.034	-0.016	26.800	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	491	LYS	1	0.938	0.957	29.701	9.030	9.030	0.000	0.000	0.000	0.000
74	A	492	ASN	0	0.093	0.029	26.465	-0.611	-0.611	0.000	0.000	0.000	0.000
75	A	493	ALA	0	0.000	0.000	25.683	-0.420	-0.420	0.000	0.000	0.000	0.000
76	A	494	GLU	-1	-0.744	-0.850	24.336	-9.955	-9.955	0.000	0.000	0.000	0.000
77	A	495	ILE	0	0.044	0.034	23.709	-0.435	-0.435	0.000	0.000	0.000	0.000
78	A	496	GLN	0	-0.052	-0.042	21.297	-1.117	-1.117	0.000	0.000	0.000	0.000
79	A	497	ALA	0	-0.011	0.015	19.631	-0.747	-0.747	0.000	0.000	0.000	0.000
80	A	498	ILE	0	0.054	0.021	18.830	-0.772	-0.772	0.000	0.000	0.000	0.000
81	A	499	LYS	1	0.855	0.938	18.140	13.991	13.991	0.000	0.000	0.000	0.000
82	A	500	LYS	1	0.905	0.958	13.502	17.244	17.244	0.000	0.000	0.000	0.000
83	A	501	ILE	0	-0.013	-0.006	13.941	-1.350	-1.350	0.000	0.000	0.000	0.000
84	A	502	MET	0	0.054	0.033	13.622	-1.049	-1.049	0.000	0.000	0.000	0.000
85	A	503	GLY	0	-0.018	-0.007	12.279	-1.042	-1.042	0.000	0.000	0.000	0.000
86	A	504	LEU	0	-0.039	0.012	13.156	-0.576	-0.576	0.000	0.000	0.000	0.000
87	A	505	GLN	0	0.008	-0.001	13.366	0.526	0.526	0.000	0.000	0.000	0.000
88	A	506	HIS	0	0.014	0.001	16.624	-0.216	-0.216	0.000	0.000	0.000	0.000
89	A	507	ARG	1	1.021	1.007	20.057	10.797	10.797	0.000	0.000	0.000	0.000
90	A	508	LYS	1	0.906	0.958	16.566	17.004	17.004	0.000	0.000	0.000	0.000
91	A	509	LYS	1	0.944	0.970	22.272	12.130	12.130	0.000	0.000	0.000	0.000
92	A	510	TYR	0	-0.029	-0.032	15.706	-0.301	-0.301	0.000	0.000	0.000	0.000
93	A	511	GLU	-1	-0.821	-0.879	20.044	-12.316	-12.316	0.000	0.000	0.000	0.000
94	A	512	ASP	-1	-0.846	-0.915	15.815	-18.073	-18.073	0.000	0.000	0.000	0.000
95	A	513	THR	0	-0.014	-0.018	15.497	-0.332	-0.332	0.000	0.000	0.000	0.000
96	A	514	LYS	1	0.896	0.936	12.349	16.998	16.998	0.000	0.000	0.000	0.000
97	A	515	SER	0	-0.044	-0.017	10.776	-1.744	-1.744	0.000	0.000	0.000	0.000
98	A	516	LEU	0	-0.027	0.005	11.295	-0.354	-0.354	0.000	0.000	0.000	0.000
99	A	517	ARG	1	0.692	0.807	8.826	20.357	20.357	0.000	0.000	0.000	0.000
100	A	518	TYR	0	0.004	-0.037	10.284	-0.114	-0.114	0.000	0.000	0.000	0.000
101	A	519	GLY	0	0.007	0.010	13.031	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	520	HIS	1	0.768	0.861	15.139	14.420	14.420	0.000	0.000	0.000	0.000
103	A	521	LEU	0	-0.020	-0.011	17.845	-0.527	-0.527	0.000	0.000	0.000	0.000
104	A	522	MET	0	-0.003	0.004	20.479	0.279	0.279	0.000	0.000	0.000	0.000
105	A	523	ILE	0	0.005	0.007	23.318	-0.189	-0.189	0.000	0.000	0.000	0.000
106	A	524	MET	0	-0.031	-0.007	26.242	0.120	0.120	0.000	0.000	0.000	0.000
107	A	525	THR	0	0.011	-0.008	28.678	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	526	ASP	-1	-0.873	-0.921	31.957	-8.096	-8.096	0.000	0.000	0.000	0.000
109	A	527	GLN	0	-0.030	-0.045	34.919	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	528	ASP	-1	-0.836	-0.901	37.767	-6.914	-6.914	0.000	0.000	0.000	0.000
111	A	529	HIS	0	-0.052	-0.034	40.969	0.059	0.059	0.000	0.000	0.000	0.000
112	A	530	ASP	-1	-0.782	-0.881	41.083	-6.762	-6.762	0.000	0.000	0.000	0.000
113	A	531	GLY	0	-0.030	0.002	37.323	-0.148	-0.148	0.000	0.000	0.000	0.000
114	A	532	SER	0	-0.046	-0.043	34.500	-0.157	-0.157	0.000	0.000	0.000	0.000
115	A	533	HIS	0	0.012	-0.001	35.635	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	534	ILE	0	0.009	0.008	28.893	-0.154	-0.154	0.000	0.000	0.000	0.000
117	A	535	LYS	1	0.827	0.887	29.158	9.102	9.102	0.000	0.000	0.000	0.000
118	A	536	GLY	0	0.061	0.033	30.079	-0.214	-0.214	0.000	0.000	0.000	0.000
119	A	537	LEU	0	-0.009	0.008	31.250	-0.191	-0.191	0.000	0.000	0.000	0.000
120	A	538	ILE	0	-0.048	-0.032	25.192	-0.276	-0.276	0.000	0.000	0.000	0.000
121	A	539	ILE	0	0.013	0.009	27.063	-0.401	-0.401	0.000	0.000	0.000	0.000
122	A	540	ASN	0	0.070	0.039	28.804	-0.166	-0.166	0.000	0.000	0.000	0.000
123	A	541	PHE	0	-0.038	-0.027	22.265	-0.290	-0.290	0.000	0.000	0.000	0.000
124	A	542	LEU	0	-0.051	-0.047	22.130	-0.401	-0.401	0.000	0.000	0.000	0.000
125	A	543	GLU	-1	-0.837	-0.908	25.380	-9.845	-9.845	0.000	0.000	0.000	0.000
126	A	544	SER	0	-0.054	-0.024	28.062	0.054	0.054	0.000	0.000	0.000	0.000
127	A	545	SER	0	-0.117	-0.056	24.247	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	546	PHE	0	-0.096	-0.082	20.800	-0.627	-0.627	0.000	0.000	0.000	0.000
129	A	547	LEU	0	0.036	0.022	23.613	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	548	GLY	0	0.070	0.036	24.683	0.148	0.148	0.000	0.000	0.000	0.000
131	A	549	LEU	0	-0.058	-0.031	19.006	-0.258	-0.258	0.000	0.000	0.000	0.000
132	A	550	LEU	0	-0.004	-0.012	22.820	-0.201	-0.201	0.000	0.000	0.000	0.000
133	A	551	ASP	-1	-0.870	-0.903	25.599	-10.172	-10.172	0.000	0.000	0.000	0.000
134	A	552	ILE	0	-0.116	-0.045	19.801	-0.171	-0.171	0.000	0.000	0.000	0.000
135	A	553	GLN	0	-0.012	-0.025	23.473	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	554	GLY	0	0.056	0.026	22.560	0.332	0.332	0.000	0.000	0.000	0.000
137	A	555	PHE	0	-0.039	0.006	18.125	-0.312	-0.312	0.000	0.000	0.000	0.000
138	A	556	LEU	0	0.039	0.028	21.341	-0.256	-0.256	0.000	0.000	0.000	0.000
139	A	557	LEU	0	-0.006	-0.011	21.615	0.103	0.103	0.000	0.000	0.000	0.000
140	A	558	GLU	-1	-0.798	-0.906	25.216	-9.122	-9.122	0.000	0.000	0.000	0.000
141	A	559	PHE	0	-0.030	0.010	27.893	0.045	0.045	0.000	0.000	0.000	0.000
142	A	560	ILE	0	0.024	0.026	29.655	0.212	0.212	0.000	0.000	0.000	0.000
143	A	561	THR	0	0.016	0.001	33.032	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	562	PRO	0	-0.008	-0.032	35.289	0.083	0.083	0.000	0.000	0.000	0.000
145	A	563	ILE	0	-0.012	0.010	37.986	0.122	0.122	0.000	0.000	0.000	0.000
146	A	564	ILE	0	-0.023	-0.004	41.386	0.163	0.163	0.000	0.000	0.000	0.000
147	A	565	LYS	1	0.807	0.896	37.218	7.323	7.323	0.000	0.000	0.000	0.000
148	A	566	VAL	0	0.008	0.006	42.685	0.187	0.187	0.000	0.000	0.000	0.000
149	A	567	SER	0	-0.049	-0.028	43.689	-0.109	-0.109	0.000	0.000	0.000	0.000
150	A	568	ILE	0	-0.012	0.003	42.176	0.163	0.163	0.000	0.000	0.000	0.000
151	A	569	THR	0	-0.007	-0.040	46.010	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	570	LYS	1	0.922	0.968	48.666	6.053	6.053	0.000	0.000	0.000	0.000
153	A	571	PRO	0	-0.048	-0.016	44.974	0.009	0.009	0.000	0.000	0.000	0.000
154	A	572	THR	0	0.059	0.024	42.027	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	573	LYS	1	0.978	1.007	44.343	6.233	6.233	0.000	0.000	0.000	0.000
156	A	574	ASN	0	-0.067	-0.047	39.415	-0.250	-0.250	0.000	0.000	0.000	0.000
157	A	575	THR	0	-0.046	-0.029	40.275	0.168	0.168	0.000	0.000	0.000	0.000
158	A	576	ILE	0	0.024	0.044	38.483	-0.165	-0.165	0.000	0.000	0.000	0.000
159	A	577	ALA	0	0.018	-0.003	36.775	0.177	0.177	0.000	0.000	0.000	0.000
160	A	578	PHE	0	0.025	0.009	38.165	-0.100	-0.100	0.000	0.000	0.000	0.000
161	A	579	TYR	0	0.020	0.003	32.689	0.075	0.075	0.000	0.000	0.000	0.000
162	A	580	ASN	0	0.038	0.029	37.278	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	581	MET	0	0.055	0.020	39.707	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	582	PRO	0	0.044	0.019	41.015	0.066	0.066	0.000	0.000	0.000	0.000
165	A	583	ASP	-1	-0.825	-0.904	37.045	-7.783	-7.783	0.000	0.000	0.000	0.000
166	A	584	TYR	0	-0.077	-0.061	40.448	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	585	GLU	-1	-0.803	-0.922	43.312	-6.068	-6.068	0.000	0.000	0.000	0.000
168	A	586	LYS	1	0.831	0.924	37.280	7.774	7.774	0.000	0.000	0.000	0.000
169	A	587	TRP	0	0.008	0.011	41.651	0.100	0.100	0.000	0.000	0.000	0.000
170	A	588	ARG	1	0.827	0.909	43.827	5.939	5.939	0.000	0.000	0.000	0.000
171	A	589	GLU	-1	-0.816	-0.896	47.337	-5.707	-5.707	0.000	0.000	0.000	0.000
172	A	590	GLU	-1	-0.961	-0.975	44.038	-6.668	-6.668	0.000	0.000	0.000	0.000
173	A	591	GLU	-1	-0.877	-0.949	42.363	-6.936	-6.936	0.000	0.000	0.000	0.000
174	A	592	SER	0	-0.016	-0.007	45.885	0.051	0.051	0.000	0.000	0.000	0.000
175	A	593	HIS	0	-0.037	-0.012	48.245	0.077	0.077	0.000	0.000	0.000	0.000
176	A	594	LYS	1	0.817	0.924	44.388	6.742	6.742	0.000	0.000	0.000	0.000
177	A	595	PHE	0	-0.040	-0.035	42.820	0.004	0.004	0.000	0.000	0.000	0.000
178	A	596	THR	0	0.037	0.028	48.510	0.037	0.037	0.000	0.000	0.000	0.000
179	A	597	TRP	0	-0.042	-0.017	47.890	-0.113	-0.113	0.000	0.000	0.000	0.000
180	A	598	LYS	1	0.847	0.922	48.930	5.569	5.569	0.000	0.000	0.000	0.000
181	A	599	GLN	0	0.056	0.034	47.702	-0.193	-0.193	0.000	0.000	0.000	0.000
182	A	600	LYS	1	0.924	0.966	44.152	6.548	6.548	0.000	0.000	0.000	0.000
183	A	601	TYR	0	-0.005	0.000	47.219	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	602	TYR	0	-0.018	-0.014	38.644	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	603	LYS	1	0.832	0.902	44.402	6.084	6.084	0.000	0.000	0.000	0.000
186	A	604	GLY	0	0.031	0.011	40.232	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	605	LEU	0	-0.028	-0.022	39.940	-0.091	-0.091	0.000	0.000	0.000	0.000
188	A	606	GLY	0	0.078	0.039	40.322	-0.091	-0.091	0.000	0.000	0.000	0.000
189	A	607	THR	0	0.008	-0.006	39.257	-0.171	-0.171	0.000	0.000	0.000	0.000
190	A	608	SER	0	-0.016	-0.007	38.919	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	609	LEU	0	0.055	0.033	34.635	-0.133	-0.133	0.000	0.000	0.000	0.000
192	A	610	ALA	0	0.042	0.014	33.295	-0.225	-0.225	0.000	0.000	0.000	0.000
193	A	611	GLN	0	-0.051	-0.034	32.432	-0.311	-0.311	0.000	0.000	0.000	0.000
194	A	612	GLU	-1	-0.767	-0.875	33.111	-7.803	-7.803	0.000	0.000	0.000	0.000
195	A	613	VAL	0	0.028	0.015	28.492	-0.214	-0.214	0.000	0.000	0.000	0.000
196	A	614	ARG	1	0.909	0.955	28.530	8.185	8.185	0.000	0.000	0.000	0.000
197	A	615	GLU	-1	-0.857	-0.926	28.649	-8.160	-8.160	0.000	0.000	0.000	0.000
198	A	616	TYR	0	-0.048	-0.031	25.737	-0.257	-0.257	0.000	0.000	0.000	0.000
199	A	617	PHE	0	0.059	0.013	22.148	-0.232	-0.232	0.000	0.000	0.000	0.000
200	A	618	SER	0	-0.023	0.008	24.614	-0.288	-0.288	0.000	0.000	0.000	0.000
201	A	619	ASN	0	0.001	-0.007	26.286	-0.173	-0.173	0.000	0.000	0.000	0.000
202	A	620	LEU	0	0.018	0.016	22.593	-0.186	-0.186	0.000	0.000	0.000	0.000
203	A	621	ASP	-1	-0.756	-0.856	20.172	-12.865	-12.865	0.000	0.000	0.000	0.000
204	A	622	ARG	1	0.887	0.933	22.133	9.108	9.108	0.000	0.000	0.000	0.000
205	A	623	HIS	0	-0.060	-0.040	24.098	-0.408	-0.408	0.000	0.000	0.000	0.000
206	A	624	LEU	0	0.067	0.029	18.880	-0.283	-0.283	0.000	0.000	0.000	0.000
207	A	625	LYS	1	0.802	0.903	17.688	12.430	12.430	0.000	0.000	0.000	0.000
208	A	626	ILE	0	0.006	-0.005	20.561	-0.258	-0.258	0.000	0.000	0.000	0.000
209	A	627	PHE	0	-0.009	-0.001	19.229	-0.168	-0.168	0.000	0.000	0.000	0.000
210	A	628	HIS	0	0.016	0.000	16.570	-0.198	-0.198	0.000	0.000	0.000	0.000
211	A	629	SER	0	-0.071	-0.013	17.938	-0.494	-0.494	0.000	0.000	0.000	0.000
212	A	630	LEU	0	-0.022	-0.012	20.186	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	631	GLN	0	-0.050	-0.007	18.390	-0.336	-0.336	0.000	0.000	0.000	0.000
214	A	653	TRP	0	0.031	-0.005	26.020	0.020	0.020	0.000	0.000	0.000	0.000
215	A	654	LEU	0	-0.092	-0.050	24.242	-0.175	-0.175	0.000	0.000	0.000	0.000
216	A	655	ARG	1	1.030	1.045	28.278	9.655	9.655	0.000	0.000	0.000	0.000
217	A	656	GLN	0	-0.005	-0.010	27.096	-0.346	-0.346	0.000	0.000	0.000	0.000
218	A	657	TYR	0	0.003	0.000	26.038	0.366	0.366	0.000	0.000	0.000	0.000
219	A	658	GLU	-1	-0.795	-0.890	26.815	-9.546	-9.546	0.000	0.000	0.000	0.000
220	A	659	PRO	0	-0.020	0.010	28.723	-0.114	-0.114	0.000	0.000	0.000	0.000
221	A	675	PHE	0	-0.002	-0.020	45.666	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	676	ILE	0	0.130	0.072	49.915	0.076	0.076	0.000	0.000	0.000	0.000
223	A	677	ASN	0	0.017	-0.011	53.548	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	678	LYS	1	1.009	0.998	54.463	4.935	4.935	0.000	0.000	0.000	0.000
225	A	679	GLU	-1	-0.768	-0.867	51.193	-5.764	-5.764	0.000	0.000	0.000	0.000
226	A	680	LEU	0	-0.034	0.000	51.174	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	681	ILE	0	-0.002	-0.002	53.684	0.018	0.018	0.000	0.000	0.000	0.000
228	A	682	LEU	0	0.019	0.017	55.136	0.049	0.049	0.000	0.000	0.000	0.000
229	A	683	PHE	0	-0.020	-0.012	49.732	0.014	0.014	0.000	0.000	0.000	0.000
230	A	684	SER	0	-0.011	-0.024	54.701	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	685	LEU	0	-0.006	0.002	56.867	0.051	0.051	0.000	0.000	0.000	0.000
232	A	686	ALA	0	0.047	0.027	56.247	0.047	0.047	0.000	0.000	0.000	0.000
233	A	687	ASP	-1	-0.767	-0.857	54.944	-5.390	-5.390	0.000	0.000	0.000	0.000
234	A	688	ASN	0	-0.024	-0.027	56.900	0.035	0.035	0.000	0.000	0.000	0.000
235	A	689	ILE	0	0.002	0.013	60.369	0.047	0.047	0.000	0.000	0.000	0.000
236	A	690	ARG	1	0.903	0.949	53.595	5.500	5.500	0.000	0.000	0.000	0.000
237	A	691	SER	0	-0.056	-0.037	57.697	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	692	ILE	0	-0.056	-0.017	59.858	0.014	0.014	0.000	0.000	0.000	0.000
239	A	693	PRO	0	0.035	0.024	63.548	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	694	ASN	0	-0.004	-0.012	66.247	0.069	0.069	0.000	0.000	0.000	0.000
241	A	695	VAL	0	0.014	-0.004	69.483	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	696	LEU	0	-0.014	0.007	72.606	0.041	0.041	0.000	0.000	0.000	0.000
243	A	697	ASP	-1	-0.705	-0.843	70.381	-4.345	-4.345	0.000	0.000	0.000	0.000
244	A	698	GLY	0	-0.009	-0.004	70.091	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	699	PHE	0	-0.068	-0.020	66.735	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	700	LYS	1	0.833	0.899	60.307	4.975	4.975	0.000	0.000	0.000	0.000
247	A	701	PRO	0	0.039	0.007	61.229	0.019	0.019	0.000	0.000	0.000	0.000
248	A	702	GLY	0	0.058	0.034	60.259	0.007	0.007	0.000	0.000	0.000	0.000
249	A	703	GLN	0	0.021	-0.009	61.087	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	704	ARG	1	0.815	0.902	63.689	4.528	4.528	0.000	0.000	0.000	0.000
251	A	705	LYS	1	0.822	0.900	60.609	4.950	4.950	0.000	0.000	0.000	0.000
252	A	706	VAL	0	0.042	0.013	61.576	0.016	0.016	0.000	0.000	0.000	0.000
253	A	707	LEU	0	-0.002	0.015	64.131	0.027	0.027	0.000	0.000	0.000	0.000
254	A	708	TYR	0	0.043	0.026	66.425	0.066	0.066	0.000	0.000	0.000	0.000
255	A	709	GLY	0	0.030	0.014	65.469	0.034	0.034	0.000	0.000	0.000	0.000
256	A	710	CYS	0	-0.070	-0.046	66.271	0.002	0.002	0.000	0.000	0.000	0.000
257	A	711	PHE	0	-0.049	-0.036	68.469	0.054	0.054	0.000	0.000	0.000	0.000
258	A	712	LYS	1	0.909	0.966	68.344	4.454	4.454	0.000	0.000	0.000	0.000
259	A	713	LYS	1	0.885	0.956	64.365	4.794	4.794	0.000	0.000	0.000	0.000
260	A	714	ASN	0	-0.055	-0.019	69.593	0.063	0.063	0.000	0.000	0.000	0.000
261	A	715	LEU	0	-0.011	-0.006	66.903	0.012	0.012	0.000	0.000	0.000	0.000
262	A	716	LYS	1	0.944	0.973	71.370	4.073	4.073	0.000	0.000	0.000	0.000
263	A	717	SER	0	0.032	0.020	69.240	0.033	0.033	0.000	0.000	0.000	0.000
264	A	718	GLU	-1	-0.870	-0.919	66.760	-4.672	-4.672	0.000	0.000	0.000	0.000
265	A	719	LEU	0	-0.040	-0.033	63.278	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	720	LYS	1	0.968	0.998	57.895	5.285	5.285	0.000	0.000	0.000	0.000
267	A	721	VAL	0	0.039	0.017	57.705	0.000	0.000	0.000	0.000	0.000	0.000
268	A	722	ALA	0	-0.040	-0.024	55.052	-0.041	-0.041	0.000	0.000	0.000	0.000
269	A	723	GLN	0	-0.029	-0.018	56.672	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	724	LEU	0	-0.006	-0.001	59.245	0.007	0.007	0.000	0.000	0.000	0.000
271	A	725	ALA	0	0.051	0.022	56.389	0.028	0.028	0.000	0.000	0.000	0.000
272	A	726	PRO	0	0.021	0.009	55.500	0.013	0.013	0.000	0.000	0.000	0.000
273	A	727	TYR	0	-0.005	0.002	57.252	0.027	0.027	0.000	0.000	0.000	0.000
274	A	728	VAL	0	0.035	0.017	60.512	0.051	0.051	0.000	0.000	0.000	0.000
275	A	729	SER	0	-0.007	-0.002	55.943	0.006	0.006	0.000	0.000	0.000	0.000
276	A	730	GLU	-1	-1.006	-0.990	58.064	-5.104	-5.104	0.000	0.000	0.000	0.000
277	A	731	CYS	0	-0.019	-0.010	59.276	0.076	0.076	0.000	0.000	0.000	0.000
278	A	732	THR	0	-0.063	-0.062	61.365	0.063	0.063	0.000	0.000	0.000	0.000
279	A	733	ALA	0	0.077	0.051	58.561	0.010	0.010	0.000	0.000	0.000	0.000
280	A	734	TYR	0	-0.077	-0.044	54.986	0.037	0.037	0.000	0.000	0.000	0.000
281	A	735	HIS	0	0.093	0.061	52.457	-0.113	-0.113	0.000	0.000	0.000	0.000
282	A	736	HIS	0	0.044	0.013	48.579	0.048	0.048	0.000	0.000	0.000	0.000
283	A	737	GLY	0	-0.032	0.001	50.679	-0.087	-0.087	0.000	0.000	0.000	0.000
284	A	738	GLU	-1	-0.890	-0.953	51.724	-5.213	-5.213	0.000	0.000	0.000	0.000
285	A	739	GLN	0	-0.029	-0.013	52.565	-0.142	-0.142	0.000	0.000	0.000	0.000
286	A	740	SER	0	0.020	0.009	51.565	0.072	0.072	0.000	0.000	0.000	0.000
287	A	741	LEU	0	0.027	0.017	53.320	0.097	0.097	0.000	0.000	0.000	0.000
288	A	742	ALA	0	0.040	0.011	54.442	0.106	0.106	0.000	0.000	0.000	0.000
289	A	743	GLN	0	0.023	0.010	52.918	0.002	0.002	0.000	0.000	0.000	0.000
290	A	744	THR	0	-0.023	-0.019	56.322	0.088	0.088	0.000	0.000	0.000	0.000
291	A	745	ILE	0	-0.031	-0.012	59.093	0.096	0.096	0.000	0.000	0.000	0.000
292	A	746	ILE	0	-0.001	-0.006	56.682	0.078	0.078	0.000	0.000	0.000	0.000
293	A	747	GLY	0	-0.001	0.006	60.311	0.058	0.058	0.000	0.000	0.000	0.000
294	A	748	LEU	0	-0.022	-0.017	61.734	0.077	0.077	0.000	0.000	0.000	0.000
295	A	749	ALA	0	0.003	-0.001	64.046	0.081	0.081	0.000	0.000	0.000	0.000
296	A	750	GLN	0	-0.049	-0.014	59.459	0.068	0.068	0.000	0.000	0.000	0.000
297	A	751	ASN	0	0.074	0.039	64.872	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	752	PHE	0	0.024	0.049	62.060	0.059	0.059	0.000	0.000	0.000	0.000
299	A	753	VAL	0	0.054	0.026	67.277	0.003	0.003	0.000	0.000	0.000	0.000
300	A	754	GLY	0	0.043	0.013	66.787	-0.062	-0.062	0.000	0.000	0.000	0.000
301	A	755	SER	0	-0.107	-0.069	64.957	-0.034	-0.034	0.000	0.000	0.000	0.000
302	A	756	ASN	0	-0.064	-0.034	65.672	0.052	0.052	0.000	0.000	0.000	0.000
303	A	757	ASN	0	0.000	-0.002	69.013	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	758	ILE	0	-0.006	-0.019	72.222	0.050	0.050	0.000	0.000	0.000	0.000
305	A	759	TYR	0	-0.059	-0.022	68.776	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	760	LEU	0	0.016	0.006	69.445	0.037	0.037	0.000	0.000	0.000	0.000
307	A	761	LEU	0	0.007	0.011	65.038	0.031	0.031	0.000	0.000	0.000	0.000
308	A	762	LEU	0	0.036	0.002	68.485	0.006	0.006	0.000	0.000	0.000	0.000
309	A	763	PRO	0	-0.005	0.014	65.314	-0.061	-0.061	0.000	0.000	0.000	0.000
310	A	764	ASN	0	-0.024	-0.015	65.945	0.033	0.033	0.000	0.000	0.000	0.000
311	A	765	GLY	0	0.032	-0.010	62.724	-0.074	-0.074	0.000	0.000	0.000	0.000
312	A	766	ALA	0	0.010	0.012	59.536	0.040	0.040	0.000	0.000	0.000	0.000
313	A	767	PHE	0	0.010	0.010	59.642	-0.105	-0.105	0.000	0.000	0.000	0.000
314	A	768	GLY	0	0.014	0.008	59.633	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	769	THR	0	-0.011	-0.025	60.496	0.114	0.114	0.000	0.000	0.000	0.000
316	A	770	ARG	1	0.930	0.941	61.718	4.457	4.457	0.000	0.000	0.000	0.000
317	A	771	ALA	0	0.051	0.028	60.532	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	772	THR	0	-0.015	-0.001	56.082	-0.060	-0.060	0.000	0.000	0.000	0.000
319	A	773	GLY	0	0.008	0.006	57.870	-0.066	-0.066	0.000	0.000	0.000	0.000
320	A	774	GLY	0	-0.045	-0.018	59.438	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	775	LYS	1	0.851	0.916	53.958	5.315	5.315	0.000	0.000	0.000	0.000
322	A	776	ASP	-1	-0.802	-0.866	54.041	-5.359	-5.359	0.000	0.000	0.000	0.000
323	A	777	ALA	0	-0.009	0.008	55.807	0.046	0.046	0.000	0.000	0.000	0.000
324	A	778	ALA	0	-0.008	0.003	54.846	-0.116	-0.116	0.000	0.000	0.000	0.000
325	A	779	ALA	0	0.015	-0.001	52.122	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	780	ALA	0	0.090	0.030	53.906	0.081	0.081	0.000	0.000	0.000	0.000
327	A	781	ARG	1	0.909	0.937	48.257	6.250	6.250	0.000	0.000	0.000	0.000
328	A	782	TYR	0	-0.042	-0.031	51.698	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	783	ILE	0	0.000	0.031	57.503	0.073	0.073	0.000	0.000	0.000	0.000
330	A	784	TYR	0	0.018	0.011	60.293	-0.085	-0.085	0.000	0.000	0.000	0.000
331	A	785	THR	0	-0.032	-0.034	63.343	0.012	0.012	0.000	0.000	0.000	0.000
332	A	786	GLU	-1	-0.838	-0.916	65.622	-4.406	-4.406	0.000	0.000	0.000	0.000
333	A	787	LEU	0	-0.002	0.001	68.829	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	788	ASN	0	-0.030	-0.006	71.278	0.087	0.087	0.000	0.000	0.000	0.000
335	A	789	LYS	1	0.874	0.899	73.461	3.872	3.872	0.000	0.000	0.000	0.000
336	A	790	LEU	0	-0.033	-0.013	76.769	0.046	0.046	0.000	0.000	0.000	0.000
337	A	791	THR	0	0.036	0.006	72.381	0.040	0.040	0.000	0.000	0.000	0.000
338	A	792	ARG	1	0.819	0.904	75.527	4.081	4.081	0.000	0.000	0.000	0.000
339	A	793	LYS	1	0.851	0.933	77.816	3.781	3.781	0.000	0.000	0.000	0.000
340	A	794	ILE	0	-0.012	0.011	75.864	0.036	0.036	0.000	0.000	0.000	0.000
341	A	795	PHE	0	0.005	-0.011	72.720	0.013	0.013	0.000	0.000	0.000	0.000
342	A	796	HIS	0	0.054	0.022	77.292	-0.044	-0.044	0.000	0.000	0.000	0.000
343	A	797	PRO	0	0.020	0.006	78.987	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	798	ALA	0	-0.024	-0.004	79.982	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	799	ASP	-1	-0.725	-0.836	79.879	-3.752	-3.752	0.000	0.000	0.000	0.000
346	A	800	ASP	-1	-0.769	-0.886	76.025	-4.097	-4.097	0.000	0.000	0.000	0.000
347	A	801	PRO	0	-0.037	-0.006	77.745	-0.043	-0.043	0.000	0.000	0.000	0.000
348	A	802	LEU	0	-0.038	-0.007	80.143	0.012	0.012	0.000	0.000	0.000	0.000
349	A	803	TYR	0	-0.029	0.005	74.769	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	804	LYS	1	0.887	0.932	72.914	4.197	4.197	0.000	0.000	0.000	0.000
351	A	805	TYR	0	-0.086	-0.067	71.012	-0.063	-0.063	0.000	0.000	0.000	0.000
352	A	806	ILE	0	0.007	0.013	65.621	0.022	0.022	0.000	0.000	0.000	0.000
353	A	807	GLN	0	-0.016	-0.011	67.483	-0.050	-0.050	0.000	0.000	0.000	0.000
354	A	808	GLU	-1	-0.940	-0.973	61.545	-4.962	-4.962	0.000	0.000	0.000	0.000
355	A	809	ASP	-1	-0.859	-0.942	60.438	-5.018	-5.018	0.000	0.000	0.000	0.000
356	A	810	GLU	-1	-0.967	-0.970	62.752	-4.718	-4.718	0.000	0.000	0.000	0.000
357	A	811	LYS	1	0.812	0.925	61.028	5.007	5.007	0.000	0.000	0.000	0.000
358	A	812	THR	0	-0.013	0.000	66.104	0.019	0.019	0.000	0.000	0.000	0.000
359	A	813	VAL	0	-0.047	-0.019	63.643	-0.025	-0.025	0.000	0.000	0.000	0.000
360	A	814	GLU	-1	-0.794	-0.896	64.676	-4.671	-4.671	0.000	0.000	0.000	0.000
361	A	815	PRO	0	0.001	-0.008	68.155	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	816	GLU	-1	-0.857	-0.910	69.237	-4.305	-4.305	0.000	0.000	0.000	0.000
363	A	817	TRP	0	-0.069	-0.048	69.561	-0.038	-0.038	0.000	0.000	0.000	0.000
364	A	818	TYR	0	-0.007	-0.003	70.281	0.008	0.008	0.000	0.000	0.000	0.000
365	A	819	LEU	0	0.000	-0.011	73.900	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	820	PRO	0	-0.033	0.006	74.939	0.044	0.044	0.000	0.000	0.000	0.000
367	A	821	ILE	0	0.009	0.000	77.764	0.025	0.025	0.000	0.000	0.000	0.000
368	A	822	LEU	0	0.014	0.013	78.444	0.050	0.050	0.000	0.000	0.000	0.000
369	A	823	PRO	0	0.050	0.027	76.900	-0.048	-0.048	0.000	0.000	0.000	0.000
370	A	824	MET	0	0.058	0.024	72.536	0.005	0.005	0.000	0.000	0.000	0.000
371	A	825	ILE	0	-0.004	0.013	69.784	-0.047	-0.047	0.000	0.000	0.000	0.000
372	A	826	LEU	0	-0.044	-0.012	72.263	-0.025	-0.025	0.000	0.000	0.000	0.000
373	A	827	VAL	0	0.010	0.006	74.164	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	828	ASN	0	0.006	-0.021	69.342	0.026	0.026	0.000	0.000	0.000	0.000
375	A	829	GLY	0	0.043	0.048	69.531	-0.044	-0.044	0.000	0.000	0.000	0.000
376	A	830	ALA	0	-0.044	-0.035	66.217	-0.036	-0.036	0.000	0.000	0.000	0.000
377	A	831	GLU	-1	-0.833	-0.901	61.219	-4.886	-4.886	0.000	0.000	0.000	0.000
378	A	832	GLY	0	0.001	0.012	60.009	-0.054	-0.054	0.000	0.000	0.000	0.000
379	A	833	ILE	0	-0.007	-0.003	56.447	0.046	0.046	0.000	0.000	0.000	0.000
380	A	834	GLY	0	0.037	0.032	57.086	-0.086	-0.086	0.000	0.000	0.000	0.000
381	A	835	THR	0	-0.044	-0.050	54.392	-0.038	-0.038	0.000	0.000	0.000	0.000
382	A	836	GLY	0	-0.026	-0.002	57.290	0.050	0.050	0.000	0.000	0.000	0.000
383	A	837	TRP	0	0.038	0.022	59.988	0.097	0.097	0.000	0.000	0.000	0.000
384	A	838	SER	0	-0.015	-0.015	60.499	-0.072	-0.072	0.000	0.000	0.000	0.000
385	A	839	THR	0	-0.057	-0.047	62.205	0.076	0.076	0.000	0.000	0.000	0.000
386	A	840	TYR	0	0.006	-0.001	63.984	-0.059	-0.059	0.000	0.000	0.000	0.000
387	A	841	ILE	0	-0.013	0.011	66.309	0.061	0.061	0.000	0.000	0.000	0.000
388	A	842	PRO	0	0.012	0.018	69.075	-0.044	-0.044	0.000	0.000	0.000	0.000
389	A	843	PRO	0	0.018	0.010	69.761	0.030	0.030	0.000	0.000	0.000	0.000
390	A	844	PHE	0	0.029	0.017	72.459	0.026	0.026	0.000	0.000	0.000	0.000
391	A	845	ASN	0	0.023	-0.007	76.276	-0.037	-0.037	0.000	0.000	0.000	0.000
392	A	846	PRO	0	0.027	0.006	77.523	0.033	0.033	0.000	0.000	0.000	0.000
393	A	847	LEU	0	0.003	-0.001	79.967	0.037	0.037	0.000	0.000	0.000	0.000
394	A	848	GLU	-1	-0.844	-0.919	82.261	-3.747	-3.747	0.000	0.000	0.000	0.000
395	A	849	ILE	0	-0.030	-0.006	77.681	0.028	0.028	0.000	0.000	0.000	0.000
396	A	850	ILE	0	-0.010	-0.014	82.351	0.025	0.025	0.000	0.000	0.000	0.000
397	A	851	LYS	1	0.755	0.866	84.975	3.504	3.504	0.000	0.000	0.000	0.000
398	A	852	ASN	0	0.067	0.005	83.670	0.076	0.076	0.000	0.000	0.000	0.000
399	A	853	ILE	0	-0.058	-0.012	82.291	0.010	0.010	0.000	0.000	0.000	0.000
400	A	854	ARG	1	0.782	0.828	86.453	3.519	3.519	0.000	0.000	0.000	0.000
401	A	855	HIS	0	0.026	0.030	89.286	0.008	0.008	0.000	0.000	0.000	0.000
402	A	856	LEU	0	0.034	0.025	85.577	0.023	0.023	0.000	0.000	0.000	0.000
403	A	857	MET	0	-0.122	-0.053	89.410	0.024	0.024	0.000	0.000	0.000	0.000
404	A	858	ASN	0	-0.054	-0.010	91.707	0.035	0.035	0.000	0.000	0.000	0.000
405	A	859	ASP	-1	-0.953	-0.958	93.559	-3.282	-3.282	0.000	0.000	0.000	0.000
406	A	860	GLU	-1	-0.859	-0.913	93.275	-3.270	-3.270	0.000	0.000	0.000	0.000
407	A	861	GLU	-1	-0.969	-0.991	91.617	-3.356	-3.356	0.000	0.000	0.000	0.000
408	A	862	LEU	0	-0.047	-0.024	84.975	-0.016	-0.016	0.000	0.000	0.000	0.000
409	A	863	GLU	-1	-0.796	-0.883	87.447	-3.460	-3.460	0.000	0.000	0.000	0.000
410	A	864	GLN	0	-0.077	-0.036	81.028	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	865	MET	0	-0.015	0.014	79.835	0.006	0.006	0.000	0.000	0.000	0.000
412	A	866	HIS	0	0.040	0.034	78.515	-0.077	-0.077	0.000	0.000	0.000	0.000
413	A	867	PRO	0	-0.030	-0.022	73.561	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	868	TRP	0	0.009	-0.007	75.059	0.017	0.017	0.000	0.000	0.000	0.000
415	A	869	PHE	0	0.020	0.001	68.952	-0.053	-0.053	0.000	0.000	0.000	0.000
416	A	870	ARG	1	0.787	0.860	70.140	4.371	4.371	0.000	0.000	0.000	0.000
417	A	871	GLY	0	-0.036	-0.023	73.138	-0.056	-0.056	0.000	0.000	0.000	0.000
418	A	872	TRP	0	-0.082	-0.029	71.443	-0.012	-0.012	0.000	0.000	0.000	0.000
419	A	873	THR	0	-0.017	-0.025	74.342	0.062	0.062	0.000	0.000	0.000	0.000
420	A	874	GLY	0	0.006	0.019	75.199	0.035	0.035	0.000	0.000	0.000	0.000
421	A	875	THR	0	0.014	0.001	76.150	0.036	0.036	0.000	0.000	0.000	0.000
422	A	876	ILE	0	-0.003	-0.013	74.198	-0.066	-0.066	0.000	0.000	0.000	0.000
423	A	877	GLU	-1	-0.773	-0.837	76.975	-3.913	-3.913	0.000	0.000	0.000	0.000
424	A	878	GLU	-1	-0.844	-0.941	77.310	-3.888	-3.888	0.000	0.000	0.000	0.000
425	A	879	ILE	0	-0.061	-0.033	74.052	0.022	0.022	0.000	0.000	0.000	0.000
426	A	880	GLU	-1	-0.835	-0.909	76.006	-4.029	-4.029	0.000	0.000	0.000	0.000
427	A	881	PRO	0	0.047	0.022	77.972	-0.041	-0.041	0.000	0.000	0.000	0.000
428	A	882	LEU	0	-0.041	-0.018	74.323	-0.045	-0.045	0.000	0.000	0.000	0.000
429	A	883	ARG	1	0.807	0.891	71.539	4.090	4.090	0.000	0.000	0.000	0.000
430	A	884	TYR	0	0.028	-0.011	73.297	0.028	0.028	0.000	0.000	0.000	0.000
431	A	885	ARG	1	0.812	0.895	72.668	4.001	4.001	0.000	0.000	0.000	0.000
432	A	886	MET	0	-0.059	0.002	68.953	0.061	0.061	0.000	0.000	0.000	0.000
433	A	887	TYR	0	-0.022	-0.041	71.915	-0.082	-0.082	0.000	0.000	0.000	0.000
434	A	888	GLY	0	-0.005	0.001	72.056	0.004	0.004	0.000	0.000	0.000	0.000
435	A	889	ARG	1	0.871	0.898	72.958	4.105	4.105	0.000	0.000	0.000	0.000
436	A	890	ILE	0	-0.052	-0.030	72.031	-0.055	-0.055	0.000	0.000	0.000	0.000
437	A	891	GLU	-1	-0.864	-0.925	75.358	-3.897	-3.897	0.000	0.000	0.000	0.000
438	A	892	GLN	0	-0.012	-0.007	77.438	-0.044	-0.044	0.000	0.000	0.000	0.000
439	A	893	ILE	0	-0.014	-0.003	76.555	0.054	0.054	0.000	0.000	0.000	0.000
440	A	894	GLY	0	0.048	0.020	80.101	0.027	0.027	0.000	0.000	0.000	0.000
441	A	895	ASP	-1	-0.913	-0.950	79.901	-3.858	-3.858	0.000	0.000	0.000	0.000
442	A	896	ASN	0	-0.089	-0.058	75.405	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	897	VAL	0	0.040	0.024	74.716	-0.076	-0.076	0.000	0.000	0.000	0.000
444	A	898	LEU	0	-0.010	-0.009	72.946	0.066	0.066	0.000	0.000	0.000	0.000
445	A	899	GLU	-1	-0.861	-0.935	73.196	-4.200	-4.200	0.000	0.000	0.000	0.000
446	A	900	ILE	0	-0.041	-0.028	68.836	0.033	0.033	0.000	0.000	0.000	0.000
447	A	901	THR	0	0.053	0.030	71.886	-0.028	-0.028	0.000	0.000	0.000	0.000
448	A	902	GLU	-1	-0.762	-0.845	71.685	-4.317	-4.317	0.000	0.000	0.000	0.000
449	A	903	LEU	0	-0.016	0.002	65.834	-0.026	-0.026	0.000	0.000	0.000	0.000
450	A	904	PRO	0	0.013	0.005	67.931	0.031	0.031	0.000	0.000	0.000	0.000
451	A	905	ALA	0	0.055	0.024	68.050	-0.064	-0.064	0.000	0.000	0.000	0.000
452	A	906	ARG	1	0.801	0.879	62.814	4.757	4.757	0.000	0.000	0.000	0.000
453	A	907	THR	0	-0.040	0.000	63.400	-0.093	-0.093	0.000	0.000	0.000	0.000
454	A	908	TRP	0	-0.022	-0.009	59.418	0.034	0.034	0.000	0.000	0.000	0.000
455	A	909	THR	0	0.081	0.030	61.976	-0.032	-0.032	0.000	0.000	0.000	0.000
456	A	910	SER	0	-0.019	-0.033	57.185	-0.012	-0.012	0.000	0.000	0.000	0.000
457	A	911	THR	0	-0.011	-0.005	58.387	-0.035	-0.035	0.000	0.000	0.000	0.000
458	A	912	ILE	0	0.015	0.011	59.647	-0.019	-0.019	0.000	0.000	0.000	0.000
459	A	913	LYS	1	0.881	0.935	58.451	5.160	5.160	0.000	0.000	0.000	0.000
460	A	914	GLU	-1	-0.924	-0.964	55.133	-5.572	-5.572	0.000	0.000	0.000	0.000
461	A	915	TYR	0	-0.093	-0.050	58.267	-0.065	-0.065	0.000	0.000	0.000	0.000
462	A	916	LEU	0	0.009	-0.005	60.493	0.019	0.019	0.000	0.000	0.000	0.000
463	A	917	LEU	0	0.016	-0.008	56.956	0.013	0.013	0.000	0.000	0.000	0.000
464	A	918	LEU	0	-0.048	-0.007	55.400	-0.036	-0.036	0.000	0.000	0.000	0.000
465	A	919	GLY	0	0.009	0.000	58.506	-0.013	-0.013	0.000	0.000	0.000	0.000
466	A	920	LEU	0	-0.016	0.010	61.543	0.052	0.052	0.000	0.000	0.000	0.000
467	A	921	SER	0	-0.043	-0.026	57.696	0.015	0.015	0.000	0.000	0.000	0.000
468	A	922	GLY	0	-0.022	-0.015	57.399	-0.077	-0.077	0.000	0.000	0.000	0.000
469	A	923	ASN	0	0.037	0.020	53.785	-0.025	-0.025	0.000	0.000	0.000	0.000
470	A	924	ASP	-1	-0.866	-0.951	50.931	-5.831	-5.831	0.000	0.000	0.000	0.000
471	A	925	LYS	1	0.893	0.940	53.695	5.560	5.560	0.000	0.000	0.000	0.000
472	A	926	ILE	0	-0.039	-0.014	56.037	0.092	0.092	0.000	0.000	0.000	0.000
473	A	927	LYS	1	0.949	0.977	58.672	5.110	5.110	0.000	0.000	0.000	0.000
474	A	928	PRO	0	-0.024	-0.009	60.237	0.040	0.040	0.000	0.000	0.000	0.000
475	A	929	TRP	0	-0.040	0.003	62.904	0.079	0.079	0.000	0.000	0.000	0.000
476	A	930	ILE	0	-0.035	-0.010	64.192	0.098	0.098	0.000	0.000	0.000	0.000
477	A	931	LYS	1	0.880	0.939	65.801	4.486	4.486	0.000	0.000	0.000	0.000
478	A	932	ASP	-1	-0.852	-0.939	66.595	-4.717	-4.717	0.000	0.000	0.000	0.000
479	A	933	MET	0	-0.088	-0.034	63.047	0.061	0.061	0.000	0.000	0.000	0.000
480	A	934	GLU	-1	-0.832	-0.896	66.271	-4.532	-4.532	0.000	0.000	0.000	0.000
481	A	935	GLU	-1	-0.835	-0.906	62.769	-4.950	-4.950	0.000	0.000	0.000	0.000
482	A	936	GLN	0	0.006	-0.016	67.107	0.041	0.041	0.000	0.000	0.000	0.000
483	A	937	HIS	0	-0.062	-0.038	64.861	0.103	0.103	0.000	0.000	0.000	0.000
484	A	938	ASP	-1	-0.914	-0.921	68.368	-4.383	-4.383	0.000	0.000	0.000	0.000
485	A	939	ASP	-1	-0.867	-0.939	68.901	-4.516	-4.516	0.000	0.000	0.000	0.000
486	A	940	ASN	0	-0.129	-0.066	70.277	-0.022	-0.022	0.000	0.000	0.000	0.000
487	A	941	ILE	0	-0.060	-0.042	67.563	-0.053	-0.053	0.000	0.000	0.000	0.000
488	A	942	LYS	1	0.906	0.941	69.494	4.270	4.270	0.000	0.000	0.000	0.000
489	A	943	PHE	0	-0.037	-0.014	64.121	-0.057	-0.057	0.000	0.000	0.000	0.000
490	A	944	ILE	0	0.038	0.018	69.455	0.063	0.063	0.000	0.000	0.000	0.000
491	A	945	ILE	0	-0.016	-0.011	68.079	-0.078	-0.078	0.000	0.000	0.000	0.000
492	A	946	THR	0	0.033	0.022	70.197	0.100	0.100	0.000	0.000	0.000	0.000
493	A	947	LEU	0	-0.035	-0.023	69.302	-0.076	-0.076	0.000	0.000	0.000	0.000
494	A	948	SER	0	-0.014	-0.030	71.099	0.036	0.036	0.000	0.000	0.000	0.000
495	A	949	PRO	0	0.025	0.010	72.923	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	950	GLU	-1	-0.840	-0.906	71.768	-4.341	-4.341	0.000	0.000	0.000	0.000
497	A	951	GLU	-1	-0.725	-0.852	68.385	-4.544	-4.544	0.000	0.000	0.000	0.000
498	A	952	MET	0	-0.060	0.010	72.135	0.011	0.011	0.000	0.000	0.000	0.000
499	A	953	ALA	0	0.015	0.005	74.906	0.034	0.034	0.000	0.000	0.000	0.000
500	A	954	LYS	1	0.821	0.887	69.068	4.502	4.502	0.000	0.000	0.000	0.000
501	A	955	THR	0	-0.018	-0.027	71.916	-0.047	-0.047	0.000	0.000	0.000	0.000
502	A	956	ARG	1	0.884	0.949	73.488	3.951	3.951	0.000	0.000	0.000	0.000
503	A	957	LYS	1	0.911	0.976	72.177	4.271	4.271	0.000	0.000	0.000	0.000
504	A	958	ILE	0	-0.107	-0.061	69.193	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	959	GLY	0	0.078	0.051	73.150	0.002	0.002	0.000	0.000	0.000	0.000
506	A	960	PHE	0	0.029	-0.014	72.453	-0.065	-0.065	0.000	0.000	0.000	0.000
507	A	961	TYR	0	0.062	0.034	72.013	-0.075	-0.075	0.000	0.000	0.000	0.000
508	A	962	GLU	-1	-0.853	-0.927	70.102	-4.284	-4.284	0.000	0.000	0.000	0.000
509	A	963	ARG	1	0.822	0.916	66.065	4.498	4.498	0.000	0.000	0.000	0.000
510	A	964	PHE	0	0.031	0.006	66.996	-0.089	-0.089	0.000	0.000	0.000	0.000
511	A	965	LYS	1	0.866	0.950	60.902	4.939	4.939	0.000	0.000	0.000	0.000
512	A	966	LEU	0	0.009	0.008	66.985	-0.033	-0.033	0.000	0.000	0.000	0.000
513	A	967	ILE	0	0.032	0.010	68.920	0.061	0.061	0.000	0.000	0.000	0.000
514	A	968	SER	0	-0.046	-0.020	66.575	-0.055	-0.055	0.000	0.000	0.000	0.000
515	A	969	PRO	0	0.010	0.008	66.656	0.059	0.059	0.000	0.000	0.000	0.000
516	A	970	ILE	0	0.018	0.009	68.279	-0.061	-0.061	0.000	0.000	0.000	0.000
517	A	971	SER	0	-0.025	-0.014	68.195	0.074	0.074	0.000	0.000	0.000	0.000
518	A	972	LEU	0	0.029	0.013	69.701	-0.047	-0.047	0.000	0.000	0.000	0.000
519	A	973	MET	0	0.019	0.010	70.036	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	974	ASN	0	-0.056	-0.041	64.358	0.023	0.023	0.000	0.000	0.000	0.000
521	A	975	MET	0	0.029	0.051	67.650	-0.062	-0.062	0.000	0.000	0.000	0.000
522	A	976	VAL	0	-0.013	-0.011	66.138	0.050	0.050	0.000	0.000	0.000	0.000
523	A	977	ALA	0	0.011	0.020	67.974	-0.040	-0.040	0.000	0.000	0.000	0.000
524	A	978	PHE	0	-0.040	-0.013	63.854	0.006	0.006	0.000	0.000	0.000	0.000
525	A	979	ASP	-1	-0.716	-0.862	69.665	-4.128	-4.128	0.000	0.000	0.000	0.000
526	A	980	PRO	0	0.010	-0.006	72.718	-0.047	-0.047	0.000	0.000	0.000	0.000
527	A	981	HIS	0	0.016	0.024	74.285	-0.027	-0.027	0.000	0.000	0.000	0.000
528	A	982	GLY	0	-0.017	0.007	70.112	-0.039	-0.039	0.000	0.000	0.000	0.000
529	A	983	LYS	1	0.780	0.870	68.755	4.232	4.232	0.000	0.000	0.000	0.000
530	A	984	ILE	0	-0.046	-0.014	64.834	0.033	0.033	0.000	0.000	0.000	0.000
531	A	985	LYS	1	0.850	0.924	68.689	4.025	4.025	0.000	0.000	0.000	0.000
532	A	986	LYS	1	0.877	0.937	68.626	4.342	4.342	0.000	0.000	0.000	0.000
533	A	987	TYR	0	-0.057	-0.061	71.546	0.034	0.034	0.000	0.000	0.000	0.000
534	A	988	ASN	0	-0.050	-0.034	74.070	-0.066	-0.066	0.000	0.000	0.000	0.000
535	A	989	SER	0	0.039	0.010	76.436	0.039	0.039	0.000	0.000	0.000	0.000
536	A	990	VAL	0	0.075	0.031	76.449	-0.022	-0.022	0.000	0.000	0.000	0.000
537	A	991	ASN	0	0.070	0.031	78.197	-0.037	-0.037	0.000	0.000	0.000	0.000
538	A	992	GLU	-1	-0.812	-0.884	77.868	-3.937	-3.937	0.000	0.000	0.000	0.000
539	A	993	ILE	0	-0.020	-0.008	73.912	-0.004	-0.004	0.000	0.000	0.000	0.000
540	A	994	LEU	0	-0.021	-0.012	77.668	-0.005	-0.005	0.000	0.000	0.000	0.000
541	A	995	SER	0	0.032	-0.006	80.437	0.039	0.039	0.000	0.000	0.000	0.000
542	A	996	GLU	-1	-0.792	-0.872	76.311	-3.994	-3.994	0.000	0.000	0.000	0.000
543	A	997	PHE	0	0.007	0.001	77.422	0.008	0.008	0.000	0.000	0.000	0.000
544	A	998	TYR	0	0.024	0.002	79.723	0.017	0.017	0.000	0.000	0.000	0.000
545	A	999	TYR	0	0.029	0.008	83.429	0.017	0.017	0.000	0.000	0.000	0.000
546	A	1000	VAL	0	0.006	0.015	78.811	0.021	0.021	0.000	0.000	0.000	0.000
547	A	1001	ARG	1	0.788	0.857	80.736	3.793	3.793	0.000	0.000	0.000	0.000
548	A	1002	LEU	0	0.008	0.004	82.886	0.027	0.027	0.000	0.000	0.000	0.000
549	A	1003	GLU	-1	-0.869	-0.910	84.397	-3.550	-3.550	0.000	0.000	0.000	0.000
550	A	1004	TYR	0	0.017	-0.020	79.132	0.024	0.024	0.000	0.000	0.000	0.000
551	A	1005	TYR	0	-0.085	-0.054	84.309	-0.014	-0.014	0.000	0.000	0.000	0.000
552	A	1006	GLN	0	-0.058	-0.034	86.971	0.044	0.044	0.000	0.000	0.000	0.000
553	A	1007	LYS	1	0.864	0.924	82.998	3.691	3.691	0.000	0.000	0.000	0.000
554	A	1008	ARG	1	0.782	0.860	83.293	3.689	3.689	0.000	0.000	0.000	0.000
555	A	1009	LYS	1	0.879	0.938	86.635	3.288	3.288	0.000	0.000	0.000	0.000
556	A	1010	ASP	-1	-0.823	-0.901	89.593	-3.380	-3.380	0.000	0.000	0.000	0.000
557	A	1011	HIS	0	-0.022	-0.004	83.694	0.030	0.030	0.000	0.000	0.000	0.000
558	A	1012	MET	0	-0.019	-0.016	87.755	-0.005	-0.005	0.000	0.000	0.000	0.000
559	A	1013	SER	0	-0.005	-0.016	89.748	0.029	0.029	0.000	0.000	0.000	0.000
560	A	1014	GLU	-1	-0.817	-0.883	89.363	-3.464	-3.464	0.000	0.000	0.000	0.000
561	A	1015	ARG	1	0.807	0.879	86.527	3.579	3.579	0.000	0.000	0.000	0.000
562	A	1016	LEU	0	-0.004	0.003	91.299	0.021	0.021	0.000	0.000	0.000	0.000
563	A	1017	GLN	0	-0.021	-0.023	93.994	0.040	0.040	0.000	0.000	0.000	0.000
564	A	1018	TRP	0	0.027	0.003	88.372	0.013	0.013	0.000	0.000	0.000	0.000
565	A	1019	GLU	-1	-0.818	-0.908	92.356	-3.390	-3.390	0.000	0.000	0.000	0.000
566	A	1020	VAL	0	0.021	0.019	95.212	0.025	0.025	0.000	0.000	0.000	0.000
567	A	1021	GLU	-1	-0.801	-0.841	97.887	-3.167	-3.167	0.000	0.000	0.000	0.000
568	A	1022	LYS	1	0.924	0.972	91.259	3.448	3.448	0.000	0.000	0.000	0.000
569	A	1023	TYR	0	-0.042	-0.045	93.893	0.021	0.021	0.000	0.000	0.000	0.000
570	A	1024	SER	0	-0.009	-0.020	99.606	0.041	0.041	0.000	0.000	0.000	0.000
571	A	1025	PHE	0	0.006	-0.005	100.545	0.036	0.036	0.000	0.000	0.000	0.000
572	A	1026	GLN	0	-0.041	-0.032	95.779	0.013	0.013	0.000	0.000	0.000	0.000
573	A	1027	VAL	0	-0.020	-0.014	101.187	0.016	0.016	0.000	0.000	0.000	0.000
574	A	1028	LYS	1	0.896	0.974	104.329	2.984	2.984	0.000	0.000	0.000	0.000
575	A	1029	PHE	0	0.033	0.004	101.115	0.022	0.022	0.000	0.000	0.000	0.000
576	A	1030	ILE	0	-0.030	-0.015	101.734	0.014	0.014	0.000	0.000	0.000	0.000
577	A	1031	LYS	1	0.866	0.914	105.460	2.841	2.841	0.000	0.000	0.000	0.000
578	A	1032	MET	0	0.016	0.008	108.434	0.008	0.008	0.000	0.000	0.000	0.000
579	A	1033	ILE	0	-0.024	0.000	104.824	0.018	0.018	0.000	0.000	0.000	0.000
580	A	1034	ILE	0	-0.082	-0.033	107.501	0.019	0.019	0.000	0.000	0.000	0.000
581	A	1035	GLU	-1	-0.884	-0.921	110.652	-2.785	-2.785	0.000	0.000	0.000	0.000
582	A	1036	LYS	1	0.872	0.934	112.641	2.778	2.778	0.000	0.000	0.000	0.000
583	A	1037	GLU	-1	-0.883	-0.926	112.407	-2.780	-2.780	0.000	0.000	0.000	0.000
584	A	1038	LEU	0	-0.031	-0.011	105.890	-0.009	-0.009	0.000	0.000	0.000	0.000
585	A	1039	THR	0	-0.004	-0.006	109.139	-0.010	-0.010	0.000	0.000	0.000	0.000
586	A	1040	VAL	0	0.047	0.007	102.472	-0.010	-0.010	0.000	0.000	0.000	0.000
587	A	1041	THR	0	0.006	-0.023	105.147	-0.025	-0.025	0.000	0.000	0.000	0.000
588	A	1042	ASN	0	-0.038	-0.017	105.139	0.017	0.017	0.000	0.000	0.000	0.000
589	A	1043	LYS	1	0.828	0.939	105.682	2.948	2.948	0.000	0.000	0.000	0.000
590	A	1044	PRO	0	0.040	0.007	103.000	-0.033	-0.033	0.000	0.000	0.000	0.000
591	A	1045	ARG	1	1.031	1.009	93.573	3.344	3.344	0.000	0.000	0.000	0.000
592	A	1046	ASN	0	0.016	-0.015	98.675	-0.012	-0.012	0.000	0.000	0.000	0.000
593	A	1047	ALA	0	0.025	0.025	101.257	0.012	0.012	0.000	0.000	0.000	0.000
594	A	1048	ILE	0	0.023	0.017	101.980	0.020	0.020	0.000	0.000	0.000	0.000
595	A	1049	ILE	0	-0.042	-0.022	97.118	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	1050	GLN	0	0.000	0.006	101.124	0.021	0.021	0.000	0.000	0.000	0.000
597	A	1051	GLU	-1	-0.775	-0.873	103.933	-2.915	-2.915	0.000	0.000	0.000	0.000
598	A	1052	LEU	0	-0.029	-0.017	100.846	0.016	0.016	0.000	0.000	0.000	0.000
599	A	1053	GLU	-1	-0.778	-0.866	100.496	-3.135	-3.135	0.000	0.000	0.000	0.000
600	A	1054	ASN	0	-0.072	-0.048	103.496	0.028	0.028	0.000	0.000	0.000	0.000
601	A	1055	LEU	0	-0.009	0.006	106.765	0.023	0.023	0.000	0.000	0.000	0.000
602	A	1056	GLY	0	-0.017	-0.008	105.225	0.013	0.013	0.000	0.000	0.000	0.000
603	A	1057	PHE	0	-0.066	-0.032	101.539	-0.011	-0.011	0.000	0.000	0.000	0.000
604	A	1058	PRO	0	0.019	0.041	98.018	-0.013	-0.013	0.000	0.000	0.000	0.000
605	A	1059	ARG	1	0.804	0.903	94.453	3.234	3.234	0.000	0.000	0.000	0.000
606	A	1060	PHE	0	0.047	0.013	92.511	-0.003	-0.003	0.000	0.000	0.000	0.000
607	A	1061	ASN	0	0.009	0.001	87.802	-0.007	-0.007	0.000	0.000	0.000	0.000
608	A	1062	LYS	1	0.912	0.942	84.026	3.665	3.665	0.000	0.000	0.000	0.000
609	A	1063	GLU	-1	-0.889	-0.934	84.737	-3.629	-3.629	0.000	0.000	0.000	0.000
610	A	1064	GLY	0	-0.048	-0.025	86.235	0.011	0.011	0.000	0.000	0.000	0.000
611	A	1065	LYS	1	0.987	1.009	88.931	3.536	3.536	0.000	0.000	0.000	0.000
612	A	1066	PRO	0	-0.019	-0.002	91.248	-0.008	-0.008	0.000	0.000	0.000	0.000
613	A	1067	TYR	0	0.012	0.001	93.694	-0.016	-0.016	0.000	0.000	0.000	0.000
614	A	1068	TYR	0	-0.041	-0.064	95.682	0.030	0.030	0.000	0.000	0.000	0.000
615	A	1069	GLY	0	0.020	0.012	98.916	-0.007	-0.007	0.000	0.000	0.000	0.000
616	A	1070	SER	0	0.016	0.002	99.225	-0.021	-0.021	0.000	0.000	0.000	0.000
617	A	1071	PRO	0	-0.041	-0.004	94.661	0.010	0.010	0.000	0.000	0.000	0.000
618	A	1107	GLU	-1	-0.934	-0.984	86.342	-3.565	-3.565	0.000	0.000	0.000	0.000
619	A	1108	GLU	-1	-0.955	-0.988	83.203	-3.690	-3.690	0.000	0.000	0.000	0.000
620	A	1109	LEU	0	-0.012	0.006	86.599	0.008	0.008	0.000	0.000	0.000	0.000
621	A	1110	TYR	0	0.004	0.004	88.457	0.030	0.030	0.000	0.000	0.000	0.000
622	A	1111	GLY	0	0.041	0.023	90.351	0.027	0.027	0.000	0.000	0.000	0.000
623	A	1112	THR	0	-0.067	-0.037	90.594	0.019	0.019	0.000	0.000	0.000	0.000
624	A	1113	TYR	0	0.038	-0.012	93.343	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	1114	GLU	-1	-0.913	-0.955	90.497	-3.413	-3.413	0.000	0.000	0.000	0.000
626	A	1115	TYR	0	-0.091	-0.053	93.797	-0.005	-0.005	0.000	0.000	0.000	0.000
627	A	1116	LEU	0	-0.002	0.007	94.797	0.016	0.016	0.000	0.000	0.000	0.000
628	A	1117	LEU	0	0.011	-0.010	97.049	0.010	0.010	0.000	0.000	0.000	0.000
629	A	1118	GLY	0	0.053	0.046	93.749	-0.008	-0.008	0.000	0.000	0.000	0.000
630	A	1119	MET	0	-0.154	-0.048	94.099	-0.020	-0.020	0.000	0.000	0.000	0.000
631	A	1120	ARG	1	0.951	0.967	89.731	3.470	3.470	0.000	0.000	0.000	0.000
632	A	1121	ILE	0	0.122	0.047	96.961	0.022	0.022	0.000	0.000	0.000	0.000
633	A	1122	TRP	0	0.019	0.004	97.022	0.034	0.034	0.000	0.000	0.000	0.000
634	A	1123	SER	0	-0.048	-0.035	98.658	0.017	0.017	0.000	0.000	0.000	0.000
635	A	1124	LEU	0	0.039	0.030	101.185	0.018	0.018	0.000	0.000	0.000	0.000
636	A	1125	THR	0	-0.074	-0.038	103.181	0.031	0.031	0.000	0.000	0.000	0.000
637	A	1126	LYS	1	1.001	0.983	105.638	2.908	2.908	0.000	0.000	0.000	0.000
638	A	1127	GLU	-1	-0.843	-0.920	104.098	-2.986	-2.986	0.000	0.000	0.000	0.000
639	A	1128	ARG	1	0.935	0.974	94.905	3.258	3.258	0.000	0.000	0.000	0.000
640	A	1129	TYR	0	0.082	0.048	102.238	-0.016	-0.016	0.000	0.000	0.000	0.000
641	A	1130	GLN	0	0.010	-0.009	104.693	0.008	0.008	0.000	0.000	0.000	0.000
642	A	1131	LYS	1	0.872	0.938	96.619	3.252	3.252	0.000	0.000	0.000	0.000
643	A	1132	LEU	0	-0.017	-0.006	99.396	-0.021	-0.021	0.000	0.000	0.000	0.000
644	A	1133	LEU	0	0.016	0.008	101.623	-0.009	-0.009	0.000	0.000	0.000	0.000
645	A	1134	LYS	1	0.876	0.957	101.077	3.129	3.129	0.000	0.000	0.000	0.000
646	A	1135	GLN	0	0.008	0.010	96.261	-0.015	-0.015	0.000	0.000	0.000	0.000
647	A	1136	LYS	1	0.814	0.899	99.469	3.003	3.003	0.000	0.000	0.000	0.000
648	A	1137	GLN	0	0.022	0.020	101.379	-0.021	-0.021	0.000	0.000	0.000	0.000
649	A	1138	GLU	-1	-0.865	-0.954	98.913	-3.181	-3.181	0.000	0.000	0.000	0.000
650	A	1139	LYS	1	0.776	0.894	92.987	3.351	3.351	0.000	0.000	0.000	0.000
651	A	1140	GLU	-1	-0.779	-0.883	98.423	-3.041	-3.041	0.000	0.000	0.000	0.000
652	A	1141	THR	0	-0.026	-0.019	101.088	0.011	0.011	0.000	0.000	0.000	0.000
653	A	1142	GLU	-1	-0.887	-0.935	93.170	-3.368	-3.368	0.000	0.000	0.000	0.000
654	A	1143	LEU	0	0.007	0.006	96.343	-0.023	-0.023	0.000	0.000	0.000	0.000
655	A	1144	GLU	-1	-0.843	-0.918	97.851	-3.018	-3.018	0.000	0.000	0.000	0.000
656	A	1145	ASN	0	-0.058	-0.041	98.169	0.028	0.028	0.000	0.000	0.000	0.000
657	A	1146	LEU	0	-0.008	0.013	92.414	-0.010	-0.010	0.000	0.000	0.000	0.000
658	A	1147	LEU	0	-0.047	-0.040	96.253	-0.014	-0.014	0.000	0.000	0.000	0.000
659	A	1148	LYS	1	0.837	0.916	98.395	3.068	3.068	0.000	0.000	0.000	0.000
660	A	1149	LEU	0	-0.028	0.013	94.398	0.006	0.006	0.000	0.000	0.000	0.000
661	A	1150	SER	0	-0.005	-0.030	95.356	-0.021	-0.021	0.000	0.000	0.000	0.000
662	A	1151	ALA	0	0.047	0.005	90.025	-0.021	-0.021	0.000	0.000	0.000	0.000
663	A	1152	LYS	1	0.922	0.933	90.369	3.310	3.310	0.000	0.000	0.000	0.000
664	A	1153	ASP	-1	-0.810	-0.857	91.833	-3.270	-3.270	0.000	0.000	0.000	0.000
665	A	1154	ILE	0	-0.021	-0.001	88.556	-0.017	-0.017	0.000	0.000	0.000	0.000
666	A	1155	TRP	0	0.019	0.010	83.767	-0.018	-0.018	0.000	0.000	0.000	0.000
667	A	1156	ASN	0	0.061	0.013	87.813	-0.060	-0.060	0.000	0.000	0.000	0.000
668	A	1157	THR	0	-0.052	-0.026	90.178	0.009	0.009	0.000	0.000	0.000	0.000
669	A	1158	ASP	-1	-0.764	-0.857	84.882	-3.660	-3.660	0.000	0.000	0.000	0.000
670	A	1159	LEU	0	0.003	-0.005	84.330	-0.035	-0.035	0.000	0.000	0.000	0.000
671	A	1160	LYS	1	0.968	0.999	86.490	3.318	3.318	0.000	0.000	0.000	0.000
672	A	1161	ALA	0	-0.027	-0.011	86.321	-0.013	-0.013	0.000	0.000	0.000	0.000
673	A	1162	PHE	0	0.012	-0.001	78.893	-0.042	-0.042	0.000	0.000	0.000	0.000
674	A	1163	GLU	-1	-0.767	-0.861	83.492	-3.565	-3.565	0.000	0.000	0.000	0.000
675	A	1164	VAL	0	-0.020	-0.002	85.391	-0.016	-0.016	0.000	0.000	0.000	0.000
676	A	1165	GLY	0	-0.015	-0.012	82.704	-0.019	-0.019	0.000	0.000	0.000	0.000
677	A	1166	TYR	0	0.042	0.005	77.929	-0.074	-0.074	0.000	0.000	0.000	0.000
678	A	1167	GLN	0	0.034	0.021	81.071	-0.039	-0.039	0.000	0.000	0.000	0.000
679	A	1168	GLU	-1	-0.832	-0.887	81.488	-3.848	-3.848	0.000	0.000	0.000	0.000
680	A	1169	PHE	0	-0.009	-0.015	73.661	-0.048	-0.048	0.000	0.000	0.000	0.000
681	A	1170	LEU	0	0.004	-0.013	77.586	-0.053	-0.053	0.000	0.000	0.000	0.000
682	A	1171	GLN	0	-0.034	0.002	78.770	0.011	0.011	0.000	0.000	0.000	0.000
683	A	1172	ARG	1	0.949	0.967	73.104	4.144	4.144	0.000	0.000	0.000	0.000
684	A	1173	ASP	-1	-0.754	-0.822	73.014	-4.330	-4.330	0.000	0.000	0.000	0.000
685	A	1174	ALA	0	-0.049	-0.037	74.529	-0.053	-0.053	0.000	0.000	0.000	0.000
686	A	1175	GLU	-1	-0.945	-0.968	76.554	-3.963	-3.963	0.000	0.000	0.000	0.000
687	A	1176	ALA	0	-0.038	-0.011	72.404	-0.030	-0.030	0.000	0.000	0.000	0.000
688	A	1177	ARG	1	0.807	0.914	70.510	4.201	4.201	0.000	0.000	0.000	0.000
689	A	1178	GLY	0	0.034	0.029	72.242	0.007	0.007	0.000	0.000	0.000	0.000

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