FMO DATABASE

FMODB ID: 3VGQL

Calculation Name: 3LAN-A-Docking600-pose 3, 175360:marginal_actives:Cc1cc2c(cc1C)n3cccc3c(n2)OCC/N=C(/Nc4ccc(cn4)Br)\S

Preferred Name: Gag-Pol polyprotein

Target Type: SINGLE PROTEIN

Ligand Name: 3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile | sulfate ion

Ligand 3-letter code: KBT | SO4

Ligand of Interest (LOI): LIG

Structure Source: PDB

PDB ID: 3LAN

Chain ID: A

UniProt ID: P04585

ChEMBL ID: CHEMBL3638360

Base Structure: Docking

Registration Date: 2026-10-14

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate3D
Complement	MOE:Structure Prepareation
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	968
LigandResidueName	LIG
LigandFragmentNumber	968
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-28899856.256019
FMO2-HF: Nuclear repulsion	28510918.331186
FMO2-HF: Total energy	-388937.924833
FMO2-MP2: Total energy	-390088.711545

3D Structure Molmil

Snapshot

Ligand structure

LIG

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.
-61.913	-42.408	106.888	-23.909	-102.485	0.048

Interactive mode: IFIE and PIEDA for fragment #968(B:0:LIG)

Summations of interaction energy for fragment #968(B:0:LIG)

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.
-61.913	-42.408	106.888	-23.909	-102.485	-0.048

Interaction energy analysis for fragmet #968(B:0:LIG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : 0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
95	A	95	PRO	0	0.013	0.026	2.243	-0.614	-0.935	4.681	-1.070	-3.291	-0.002
96	A	96	HIS	0	0	-0.014	4.427	-0.147	0.037	0.000	-0.033	-0.151	0.000
100	A	100	LEU	0	-0.068	-0.019	2.527	-3.239	-3.565	11.647	-1.944	-9.377	0.009
101	A	101	LYS	1	0.948	0.978	4.364	0.626	0.940	-0.001	-0.030	-0.283	0.000
102	A	102	LYS	1	0.971	0.988	3.060	1.708	2.773	0.083	-0.267	-0.882	-0.001
103	A	103	LYS	1	0.843	0.921	2.942	-0.203	2.288	0.168	-0.688	-1.971	0.005
104	A	104	LYS	1	0.938	0.978	2.573	-2.479	-0.634	2.244	-1.270	-2.819	-0.016
105	A	105	SER	0	-0.034	-0.012	2.528	-4.697	-2.138	1.591	-1.509	-2.642	-0.016
106	A	106	VAL	0	0.009	-0.005	2.291	-4.550	-5.918	18.932	-3.705	-13.859	0.025
107	A	107	THR	0	-0.02	-0.014	4.338	-1.060	-0.550	0.001	-0.044	-0.466	0.000
108	A	108	VAL	0	-0.008	0.005	5.009	0.672	0.919	-0.001	-0.011	-0.235	0.000
179	A	179	VAL	0	-0.015	-0.001	2.121	0.216	-1.480	4.619	-0.773	-2.150	0.001
181	A	181	TYR	0	0.042	0.031	2.505	-11.376	-7.425	14.295	-3.728	-14.518	-0.003
182	A	182	GLN	0	0.007	-0.009	4.540	0.187	0.516	0.003	-0.082	-0.249	0.000
188	A	188	TYR	0	-0.075	-0.058	2.616	-7.273	-0.830	4.930	-2.442	-8.931	0.004
189	A	189	VAL	0	0.021	0.011	4.692	-1.279	-0.624	0.000	-0.055	-0.599	0.000
190	A	190	GLY	0	0.038	0.027	4.645	0.492	0.748	-0.001	-0.022	-0.233	0.000
195	A	195	ILE	0	-0.016	-0.032	6.307	0.069	0.126	-0.001	-0.002	-0.055	0.000
225	A	225	PRO	0	-0.053	0.001	2.022	-1.320	-2.104	4.061	-0.747	-2.530	-0.004
226	A	226	PRO	0	0.015	0.005	4.434	-0.091	0.152	0.000	-0.054	-0.190	0.000
227	A	227	PHE	0	-0.014	-0.006	2.030	-1.987	-0.243	2.633	-0.744	-3.632	-0.001
229	A	229	TRP	0	0.014	-0.013	2.576	-6.069	-3.037	4.434	-1.400	-6.066	-0.009
230	A	230	MET	0	-0.03	-0.004	4.738	0.236	0.364	-0.001	-0.006	-0.122	0.000
234	A	234	LEU	0	-0.027	-0.009	2.712	-2.655	-0.666	2.205	-0.757	-3.437	0.007
235	A	235	HIS	0	-0.05	-0.052	4.173	-0.236	0.306	0.001	-0.047	-0.495	0.000
236	A	236	PRO	0	0.059	-0.011	2.277	-4.812	-4.901	17.029	-7.651	-9.288	0.006
237	A	237	ASP	-1	-0.975	-1.004	2.448	-5.802	-10.371	1.444	7.033	-3.908	-0.020
238	A	238	LYS	1	0.918	0.981	4.927	1.510	1.745	-0.001	-0.015	-0.219	0.000
318	A	318	TYR	0	-0.041	-0.03	2.751	-3.341	-1.794	4.343	-1.682	-4.209	-0.018
687	B	136	ASN	0	0.028	0.025	3.021	-0.774	-0.087	0.045	-0.209	-0.524	-0.001
688	B	137	ASN	0	-0.062	-0.018	3.925	-0.941	-0.567	0.005	-0.095	-0.284	0.000
689	B	138	GLU	-1	-0.893	-0.953	2.082	-5.616	-4.965	7.571	-3.784	-4.438	-0.010
690	B	139	THR	0	-0.008	-0.012	2.804	4.045	0.625	-0.071	3.924	-0.432	-0.004
1	A	1	PRO	1	0.854	0.91	22.800	-0.474	-0.474	0.000	0.000	0.000	0.000
2	A	2	ILE	0	0.049	0.023	24.407	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	SER	0	-0.045	-0.033	22.081	-0.023	-0.023	0.000	0.000	0.000	0.000
4	A	4	PRO	0	0.005	0.001	23.931	-0.029	-0.029	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.052	-0.016	19.894	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.863	-0.919	23.968	0.126	0.126	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.02	-0.001	24.316	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.032	-0.019	21.302	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.025	0.035	24.731	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.028	-0.036	25.684	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.958	0.983	28.328	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.007	-0.004	29.897	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.862	0.928	28.639	0.079	0.079	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.025	-0.002	32.831	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.003	0.017	35.801	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.071	-0.022	34.776	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.735	-0.864	37.885	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.005	0.002	36.035	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.051	-0.024	34.478	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.969	0.974	37.510	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.011	0.012	36.589	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	LYS	1	1.012	1.016	39.539	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.019	-0.004	37.752	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.013	0.019	39.103	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.039	0.022	40.343	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.06	-0.029	37.314	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.055	0.015	40.401	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.81	-0.918	41.301	0.070	0.070	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.88	-0.945	38.666	0.084	0.084	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.874	0.955	35.163	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.006	0.014	37.148	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.856	0.913	39.094	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.011	-0.009	34.199	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.005	-0.016	33.104	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.024	0.019	35.101	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.853	-0.914	35.862	0.146	0.146	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.044	-0.014	30.095	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.038	-0.022	32.286	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.001	0.001	34.077	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.89	-0.944	30.757	0.247	0.247	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.07	-0.043	27.578	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.844	-0.909	31.090	0.156	0.156	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.863	0.933	33.700	-0.177	-0.177	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.918	-0.95	27.151	0.351	0.351	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.015	0.014	29.866	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.821	0.925	24.792	-0.358	-0.358	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.063	-0.032	29.408	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.095	0.051	32.465	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.866	0.93	36.113	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.043	-0.034	38.498	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.049	0.018	41.439	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.087	-0.045	44.793	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.815	-0.91	45.721	0.048	0.048	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.091	-0.041	38.588	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.058	0.032	42.189	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.058	-0.026	38.016	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.021	-0.017	37.893	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.018	0.005	31.912	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.002	0.001	34.385	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0	-0.006	32.416	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.031	0	32.180	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.036	0.027	31.604	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.028	-0.021	29.075	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.989	1.013	30.518	-0.102	-0.102	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.946	0.968	22.362	-0.161	-0.161	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.851	0.921	25.109	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.789	-0.895	27.038	0.098	0.098	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.063	-0.016	28.525	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.051	-0.002	30.544	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.979	0.998	26.769	-0.242	-0.242	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.034	0.02	30.165	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.931	0.956	22.095	-0.218	-0.218	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.929	0.979	27.982	-0.144	-0.144	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.022	-0.002	26.327	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.016	0.009	27.715	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.853	-0.906	28.077	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.068	0.012	26.975	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.886	0.938	29.216	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.808	-0.894	30.407	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.059	0.033	30.118	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.013	-0.018	25.999	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.833	0.918	29.021	0.029	0.029	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.879	0.934	31.370	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.018	-0.007	26.975	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.026	-0.009	25.423	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.875	-0.947	24.404	-0.112	-0.112	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.026	0.014	20.473	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.01	0.006	14.641	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.955	-0.986	15.464	-0.296	-0.296	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.036	-0.01	12.439	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.058	-0.01	7.068	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.113	-0.018	10.790	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.007	0.007	9.550	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.023	-0.019	5.895	0.061	0.061	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.076	0.037	5.551	0.073	0.073	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.014	0.005	6.411	-0.193	-0.193	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.007	-0.013	5.871	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.076	-0.052	6.262	-1.010	-1.010	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.876	-0.931	9.618	1.556	1.556	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.017	-0.017	10.995	-0.160	-0.160	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.006	0.017	14.297	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.934	-0.987	17.135	0.409	0.409	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.033	0.026	15.727	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0	-0.018	16.537	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.001	-0.019	20.082	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.026	0.02	20.467	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.019	0.012	19.531	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.025	0.021	22.978	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.043	-0.028	24.969	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.767	-0.903	27.330	0.079	0.079	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.891	-0.947	29.196	0.126	0.126	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.89	-0.932	32.744	0.060	0.060	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.064	-0.056	29.506	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.902	0.967	30.364	-0.152	-0.152	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.923	0.988	33.034	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.021	0.012	33.291	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.062	-0.051	30.164	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.016	-0.005	33.010	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.005	0.009	32.384	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.002	-0.041	36.331	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.023	-0.018	36.488	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.051	-0.013	39.355	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.055	0.002	42.553	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.069	0.022	45.469	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.033	-0.022	46.532	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.098	-0.061	44.869	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.901	-0.933	47.590	0.039	0.039	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.01	0.012	49.373	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.021	0.013	47.577	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.008	0.014	43.468	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.014	-0.001	40.426	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.813	0.899	39.500	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.027	0.015	35.133	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.017	0	34.483	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.006	-0.009	27.175	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.002	-0.012	30.353	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.018	0.017	25.294	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.012	0	20.836	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.005	-0.001	23.587	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.036	0.015	18.485	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.005	0.003	21.852	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.025	-0.007	23.589	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.858	0.921	22.837	0.097	0.097	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.053	0.018	21.969	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.032	-0.019	20.747	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.03	0.008	16.263	0.039	0.039	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.021	0.013	15.736	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.043	0.019	16.780	0.019	0.019	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.028	0.029	13.653	0.014	0.014	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.006	-0.005	11.029	0.087	0.087	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.034	-0.01	13.657	0.043	0.043	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.034	0.003	15.857	0.014	0.014	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.002	0.016	12.142	0.060	0.060	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.009	-0.01	11.924	0.084	0.084	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.894	0.943	13.462	-0.128	-0.128	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.007	0.005	16.142	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0	-0.008	9.810	0.042	0.042	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.906	-0.933	13.109	0.149	0.149	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.003	-0.011	14.173	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.045	0.021	11.561	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.877	0.919	6.431	-0.577	-0.577	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.925	0.968	11.720	-0.206	-0.206	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.031	-0.02	14.683	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.024	0.002	12.349	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.043	0.03	10.758	0.105	0.105	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.934	-0.963	9.768	0.218	0.218	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.105	-0.05	8.285	0.141	0.141	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.009	-0.004	4.899	1.403	1.403	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.036	0.013	5.082	-1.011	-1.011	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.032	-0.016	7.173	0.203	0.203	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.866	-0.939	10.360	0.666	0.666	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.842	-0.891	6.637	1.852	1.852	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.039	-0.032	7.763	-0.207	-0.207	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.038	-0.003	5.412	-1.017	-1.017	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.79	-0.918	6.063	-0.287	-0.287	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.051	0.035	8.041	-0.152	-0.152	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.825	-0.917	7.726	0.621	0.621	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.006	0.013	9.056	0.041	0.041	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.015	-0.021	12.669	0.072	0.072	0.000	0.000	0.000	0.000
198	A	198	HIS	0	0.036	0.029	7.628	0.456	0.456	0.000	0.000	0.000	0.000
199	A	199	ARG	1	1.007	0.996	7.842	-1.877	-1.877	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.032	-0.004	11.817	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.868	0.905	12.795	-0.835	-0.835	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.05	-0.014	8.947	0.027	0.027	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.836	-0.911	12.910	1.348	1.348	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.852	-0.897	16.197	0.705	0.705	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.005	0.009	11.601	-0.085	-0.085	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.802	0.873	13.897	-1.357	-1.357	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.021	0.01	16.179	-0.146	-0.146	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.032	-0.011	16.029	-0.125	-0.125	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.018	-0.003	13.373	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.029	-0.011	17.982	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.885	0.949	20.658	-0.595	-0.595	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.016	0.01	19.844	-0.076	-0.076	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.01	0.004	21.868	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.035	-0.021	16.782	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.031	0.011	18.426	0.033	0.033	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.035	0.009	13.972	0.053	0.053	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.022	0.026	12.084	-0.129	-0.129	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.812	-0.919	14.178	1.157	1.157	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.821	0.888	10.006	-1.901	-1.901	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.952	0.997	12.594	-0.649	-0.649	0.000	0.000	0.000	0.000
221	A	221	HIS	1	0.847	0.917	14.825	-1.027	-1.027	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.035	0.041	9.515	0.086	0.086	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.984	0.994	8.186	-1.270	-1.270	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.898	-0.958	6.121	3.220	3.220	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.009	0.009	5.852	-0.294	-0.294	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.052	0.039	6.691	0.046	0.046	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.083	-0.064	5.999	0.038	0.038	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.84	-0.919	7.715	-0.151	-0.151	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.006	0.005	5.766	0.115	0.115	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.067	0.024	7.673	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.005	0.003	10.340	0.040	0.040	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.041	-0.023	8.279	0.100	0.100	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.026	0.018	12.465	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.01	-0.007	16.151	0.017	0.017	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.012	0.013	18.664	0.009	0.009	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.015	-0.007	22.145	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.048	-0.026	24.633	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.829	-0.916	27.137	-0.141	-0.141	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.797	0.884	29.011	0.126	0.126	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.846	-0.895	33.094	-0.088	-0.088	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.051	-0.03	35.802	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.042	0.013	27.981	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.039	0.009	31.395	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.063	0.03	30.806	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.021	-0.019	26.142	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.86	-0.923	26.838	-0.146	-0.146	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.053	0.031	26.948	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.016	-0.004	25.331	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.904	0.957	22.375	0.130	0.130	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.011	0.03	21.828	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.045	0.015	23.027	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.04	-0.014	20.302	-0.034	-0.034	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.895	0.942	18.200	0.182	0.182	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.059	0.035	18.676	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.007	-0.023	19.436	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	266	TRP	0	-0.037	0.004	9.733	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.095	0.038	15.309	-0.067	-0.067	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.073	-0.052	17.328	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.008	0.024	11.632	-0.134	-0.134	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.024	0.002	12.700	-0.079	-0.079	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.044	0.039	15.756	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.013	-0.008	18.873	0.017	0.017	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.026	-0.019	21.408	0.031	0.031	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0	0.027	21.157	0.028	0.028	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.783	0.889	24.412	0.272	0.272	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.011	0	24.116	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.9	0.963	27.411	0.233	0.233	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.004	-0.022	30.480	0.013	0.013	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.052	0.031	27.568	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	CYS	0	-0.032	-0.021	27.484	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.853	0.932	30.330	0.188	0.188	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.032	0.018	32.860	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.035	-0.006	28.241	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.892	0.964	32.606	0.198	0.198	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.033	0.019	35.243	0.008	0.008	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.03	-0.018	36.115	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.901	0.965	35.555	0.136	0.136	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.033	0.02	35.348	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.022	-0.008	29.789	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.014	-0.013	32.563	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.85	-0.918	34.853	-0.110	-0.110	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.028	-0.002	35.315	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.072	-0.035	34.706	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.005	0	36.275	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.037	-0.007	33.070	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.019	-0.016	36.850	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.832	-0.915	37.784	-0.131	-0.131	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.873	-0.957	36.884	-0.164	-0.164	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.057	-0.034	33.632	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.888	-0.947	32.861	-0.151	-0.151	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.019	0.012	34.255	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.799	-0.906	29.451	-0.270	-0.270	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.044	-0.026	28.327	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.023	0.022	29.343	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.802	-0.896	29.556	-0.269	-0.269	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.006	-0.03	25.739	-0.035	-0.035	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.829	0.914	25.748	0.152	0.152	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.939	-0.984	26.869	-0.215	-0.215	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.009	0.01	22.407	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.075	-0.045	20.035	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.873	0.97	22.244	0.195	0.195	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.921	-0.946	20.607	-0.320	-0.320	0.000	0.000	0.000	0.000
313	A	313	PRO	0	-0.045	-0.027	16.188	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.05	0.034	15.442	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.032	-0.03	10.671	0.015	0.015	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.02	0.014	10.278	0.068	0.068	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.053	-0.032	7.837	-0.252	-0.252	0.000	0.000	0.000	0.000
319	A	319	TYR	0	0.017	0.005	6.358	0.523	0.523	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.79	-0.879	8.482	-1.185	-1.185	0.000	0.000	0.000	0.000
321	A	321	PRO	0	-0.013	-0.022	9.355	0.126	0.126	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.096	-0.05	12.098	0.125	0.125	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.844	0.932	13.354	1.040	1.040	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.853	-0.943	15.848	-0.620	-0.620	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.032	-0.016	13.230	-0.053	-0.053	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.006	0.012	17.434	0.072	0.072	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.01	-0.013	19.064	-0.058	-0.058	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.866	-0.893	20.759	-0.422	-0.422	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.022	-0.02	23.212	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.052	0.017	24.303	0.021	0.021	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.844	0.912	28.132	0.229	0.229	0.000	0.000	0.000	0.000
332	A	332	GLN	0	0.027	0.015	26.486	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.036	0.011	30.820	0.012	0.012	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.027	-0.032	33.387	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.001	0.007	32.474	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.046	-0.017	28.935	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	TRP	0	-0.001	-0.009	26.338	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.021	-0.001	23.630	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	339	TYR	0	-0.046	-0.052	16.711	0.044	0.044	0.000	0.000	0.000	0.000
340	A	340	GLN	0	0.022	0.003	18.736	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	341	ILE	0	0.011	0.006	15.119	0.033	0.033	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.03	-0.042	14.869	-0.110	-0.110	0.000	0.000	0.000	0.000
343	A	343	GLN	0	0.019	-0.002	12.194	-0.131	-0.131	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.839	-0.918	15.227	-0.764	-0.764	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.036	0.027	16.672	-0.057	-0.057	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.009	-0.022	18.810	0.014	0.014	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.942	0.963	12.926	0.971	0.971	0.000	0.000	0.000	0.000
348	A	348	ASN	0	-0.018	-0.016	14.003	-0.044	-0.044	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.024	0.004	9.815	-0.090	-0.090	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.844	0.903	11.392	0.885	0.885	0.000	0.000	0.000	0.000
351	A	351	THR	0	0.005	0.001	14.075	0.052	0.052	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0	0.01	16.848	-0.051	-0.051	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.926	0.978	19.204	0.473	0.473	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.047	-0.054	21.724	-0.037	-0.037	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.026	0.007	24.284	0.019	0.019	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.899	0.956	25.778	0.375	0.375	0.000	0.000	0.000	0.000
357	A	357	MET	0	0.069	0.057	27.999	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.915	0.955	28.512	0.273	0.273	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.011	0.006	32.010	0.008	0.008	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.043	0.027	35.481	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	361	HIS	1	0.887	0.921	38.387	0.171	0.171	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.041	-0.009	33.839	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	363	ASN	0	0.038	0.025	36.388	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.742	-0.862	34.123	-0.255	-0.255	0.000	0.000	0.000	0.000
365	A	365	VAL	0	0.013	0.01	32.902	-0.018	-0.018	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.898	0.975	32.372	0.198	0.198	0.000	0.000	0.000	0.000
367	A	367	GLN	0	0.072	0.041	30.352	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.018	0.021	27.626	-0.024	-0.024	0.000	0.000	0.000	0.000
369	A	369	THR	0	0.005	-0.015	27.183	-0.024	-0.024	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.932	-0.975	26.512	-0.318	-0.318	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.002	0.012	23.885	-0.028	-0.028	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.037	0.025	22.465	-0.039	-0.039	0.000	0.000	0.000	0.000
373	A	373	GLN	0	0.003	0.009	21.846	-0.046	-0.046	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.871	0.953	18.620	0.538	0.538	0.000	0.000	0.000	0.000
375	A	375	ILE	0	-0.002	-0.017	17.998	-0.051	-0.051	0.000	0.000	0.000	0.000
376	A	376	THR	0	-0.012	-0.017	17.101	-0.056	-0.056	0.000	0.000	0.000	0.000
377	A	377	THR	0	-0.023	-0.016	16.290	-0.035	-0.035	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.824	-0.878	13.169	-0.907	-0.907	0.000	0.000	0.000	0.000
379	A	379	SER	0	0.026	0.017	12.344	-0.112	-0.112	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.038	-0.003	12.014	-0.087	-0.087	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.029	-0.018	9.466	-0.051	-0.051	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.008	0.006	7.466	-0.158	-0.158	0.000	0.000	0.000	0.000
383	A	383	TRP	0	-0.028	-0.038	7.493	-0.109	-0.109	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.005	0.016	9.911	0.051	0.051	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.882	0.929	11.944	0.894	0.894	0.000	0.000	0.000	0.000
386	A	386	THR	0	0.002	0	15.071	-0.037	-0.037	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.025	-0.007	17.177	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.858	0.925	18.688	0.489	0.489	0.000	0.000	0.000	0.000
389	A	389	PHE	0	-0.008	-0.012	20.848	-0.026	-0.026	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.882	0.946	24.052	0.449	0.449	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.002	0.002	25.903	-0.011	-0.011	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.057	0.04	28.918	0.014	0.014	0.000	0.000	0.000	0.000
393	A	393	ILE	0	-0.018	-0.014	31.875	0.014	0.014	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.071	0.041	33.939	-0.013	-0.013	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.882	0.915	31.494	0.286	0.286	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.841	-0.909	36.152	-0.176	-0.176	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.016	-0.007	37.505	0.004	0.004	0.000	0.000	0.000	0.000
398	A	398	TRP	0	-0.016	-0.017	30.590	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.951	-0.982	36.138	-0.191	-0.191	0.000	0.000	0.000	0.000
400	A	400	THR	0	0.014	0.003	38.187	0.007	0.007	0.000	0.000	0.000	0.000
401	A	401	TRP	0	0.006	0.008	35.319	0.004	0.004	0.000	0.000	0.000	0.000
402	A	402	TRP	0	-0.055	-0.045	35.259	0.004	0.004	0.000	0.000	0.000	0.000
403	A	403	THR	0	-0.101	-0.05	37.232	0.007	0.007	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.907	-0.948	40.375	-0.146	-0.146	0.000	0.000	0.000	0.000
405	A	405	TYR	0	-0.016	0.006	35.872	0.006	0.006	0.000	0.000	0.000	0.000
406	A	406	TRP	0	-0.036	-0.033	38.607	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.082	-0.022	34.911	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.004	-0.004	33.651	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.045	-0.043	31.305	-0.016	-0.016	0.000	0.000	0.000	0.000
410	A	410	TRP	0	0.032	0.001	26.475	0.020	0.020	0.000	0.000	0.000	0.000
411	A	411	ILE	0	-0.013	0.008	26.340	-0.017	-0.017	0.000	0.000	0.000	0.000
412	A	412	PRO	0	0.005	0.011	22.386	0.018	0.018	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.826	-0.909	25.020	-0.383	-0.383	0.000	0.000	0.000	0.000
414	A	414	TRP	0	-0.002	0.002	25.291	-0.024	-0.024	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.862	-0.917	27.672	-0.330	-0.330	0.000	0.000	0.000	0.000
416	A	416	PHE	0	-0.017	-0.017	29.711	-0.014	-0.014	0.000	0.000	0.000	0.000
417	A	417	VAL	0	0.034	0.015	27.992	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	418	ASN	0	-0.005	-0.007	31.117	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	THR	0	0.024	0.005	28.598	0.008	0.008	0.000	0.000	0.000	0.000
420	A	420	PRO	0	-0.037	0	31.769	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	421	PRO	0	0.024	0	33.086	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	422	LEU	0	-0.023	-0.008	34.456	-0.009	-0.009	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.006	-0.001	33.032	0.011	0.011	0.000	0.000	0.000	0.000
424	A	424	LYS	1	0.904	0.943	35.902	0.203	0.203	0.000	0.000	0.000	0.000
425	A	425	LEU	0	0.014	0.009	39.214	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	426	TRP	0	-0.033	-0.023	39.605	0.008	0.008	0.000	0.000	0.000	0.000
427	A	427	TYR	0	0.023	0.005	43.932	0.008	0.008	0.000	0.000	0.000	0.000
428	A	428	GLN	0	0.009	0.005	44.235	-0.012	-0.012	0.000	0.000	0.000	0.000
429	A	429	LEU	0	-0.037	-0.006	47.328	0.005	0.005	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.829	-0.907	49.629	-0.117	-0.117	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.893	0.933	48.683	0.128	0.128	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.947	-0.975	52.374	-0.107	-0.107	0.000	0.000	0.000	0.000
433	A	433	PRO	0	-0.059	-0.03	56.136	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	434	ILE	0	0.022	0.016	56.664	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	VAL	0	0.018	-0.008	60.288	0.003	0.003	0.000	0.000	0.000	0.000
436	A	436	GLY	0	0.002	0.007	63.962	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	ALA	0	0.015	0.019	61.575	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	GLU	-1	-0.828	-0.878	63.622	-0.077	-0.077	0.000	0.000	0.000	0.000
439	A	439	THR	0	0.012	-0.012	62.053	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	440	PHE	0	-0.012	-0.007	60.493	0.003	0.003	0.000	0.000	0.000	0.000
441	A	441	TYR	0	-0.03	-0.03	60.798	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	442	VAL	0	-0.009	-0.017	57.044	0.003	0.003	0.000	0.000	0.000	0.000
443	A	443	ASP	-1	-0.786	-0.897	59.025	-0.088	-0.088	0.000	0.000	0.000	0.000
444	A	444	GLY	0	-0.077	-0.061	57.901	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	ALA	0	0.048	0.041	58.904	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	ALA	0	-0.01	-0.018	57.279	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	ASN	0	0.041	0.047	59.343	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	448	ARG	1	1.002	0.997	54.595	0.088	0.088	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.876	-0.928	58.351	-0.076	-0.076	0.000	0.000	0.000	0.000
450	A	450	THR	0	-0.042	-0.04	60.662	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.863	0.934	55.595	0.082	0.082	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.008	0.008	58.777	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	453	GLY	0	0.007	-0.014	59.426	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	LYS	1	0.912	0.975	60.446	0.072	0.072	0.000	0.000	0.000	0.000
455	A	455	ALA	0	0.026	-0.004	58.819	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	456	GLY	0	0.016	0.004	60.756	0.002	0.002	0.000	0.000	0.000	0.000
457	A	457	TYR	0	-0.036	-0.06	61.508	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	458	VAL	0	0.005	0.011	63.674	0.003	0.003	0.000	0.000	0.000	0.000
459	A	459	THR	0	-0.019	-0.02	64.812	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	460	ASN	0	0.016	0.017	66.847	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	ARG	1	0.876	0.94	66.727	0.079	0.079	0.000	0.000	0.000	0.000
462	A	462	GLY	0	0.02	0.022	70.557	0.001	0.001	0.000	0.000	0.000	0.000
463	A	463	ARG	1	0.787	0.87	65.005	0.080	0.080	0.000	0.000	0.000	0.000
464	A	464	GLN	0	0.003	-0.013	68.042	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	LYS	1	0.847	0.924	63.456	0.082	0.082	0.000	0.000	0.000	0.000
466	A	466	VAL	0	0.019	0.009	64.573	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	467	VAL	0	-0.011	0.002	61.264	0.002	0.002	0.000	0.000	0.000	0.000
468	A	468	THR	0	-0.009	-0.021	63.107	0.000	0.000	0.000	0.000	0.000	0.000
469	A	469	LEU	0	-0.037	-0.02	57.101	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	470	THR	0	0.023	0.004	58.273	0.002	0.002	0.000	0.000	0.000	0.000
471	A	471	ASP	-1	-0.931	-0.952	54.518	-0.093	-0.093	0.000	0.000	0.000	0.000
472	A	472	THR	0	-0.024	-0.012	54.142	-0.006	-0.006	0.000	0.000	0.000	0.000
473	A	473	THR	0	0.025	-0.009	50.467	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	ASN	0	0.013	-0.014	53.691	0.002	0.002	0.000	0.000	0.000	0.000
475	A	475	GLN	0	0.046	0.034	46.474	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	LYS	1	0.864	0.939	49.820	0.107	0.107	0.000	0.000	0.000	0.000
477	A	477	THR	0	0.02	0.014	52.257	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	478	GLU	-1	-0.777	-0.858	52.935	-0.105	-0.105	0.000	0.000	0.000	0.000
479	A	479	LEU	0	-0.023	0.003	47.825	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	480	GLN	0	0.019	0.019	52.526	0.002	0.002	0.000	0.000	0.000	0.000
481	A	481	ALA	0	0.044	0.041	55.181	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	ILE	0	-0.008	-0.014	52.379	0.001	0.001	0.000	0.000	0.000	0.000
483	A	483	TYR	0	-0.031	-0.027	53.288	0.001	0.001	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.017	-0.005	54.925	0.002	0.002	0.000	0.000	0.000	0.000
485	A	485	ALA	0	0.031	0.012	57.973	0.002	0.002	0.000	0.000	0.000	0.000
486	A	486	LEU	0	-0.031	0.009	52.848	0.001	0.001	0.000	0.000	0.000	0.000
487	A	487	GLN	0	-0.019	0.001	57.027	0.002	0.002	0.000	0.000	0.000	0.000
488	A	488	ASP	-1	-0.795	-0.839	58.897	-0.082	-0.082	0.000	0.000	0.000	0.000
489	A	489	SER	0	-0.005	-0.023	59.260	0.003	0.003	0.000	0.000	0.000	0.000
490	A	490	GLY	0	0.006	0	61.210	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	LEU	0	0.045	0.019	57.691	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.86	-0.934	57.590	-0.100	-0.100	0.000	0.000	0.000	0.000
493	A	493	VAL	0	-0.068	-0.032	57.114	0.004	0.004	0.000	0.000	0.000	0.000
494	A	494	ASN	0	-0.008	0.007	57.617	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	495	ILE	0	0.001	-0.008	55.219	0.003	0.003	0.000	0.000	0.000	0.000
496	A	496	VAL	0	-0.002	-0.006	56.896	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	497	THR	0	0.035	0.016	53.632	0.001	0.001	0.000	0.000	0.000	0.000
498	A	498	ASP	-1	-0.774	-0.868	56.667	-0.093	-0.093	0.000	0.000	0.000	0.000
499	A	499	SER	0	0.01	-0.023	52.220	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	500	GLN	0	-0.005	-0.012	47.416	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	501	TYR	0	-0.025	-0.017	45.439	-0.009	-0.009	0.000	0.000	0.000	0.000
502	A	502	ALA	0	0.042	0.011	47.430	-0.006	-0.006	0.000	0.000	0.000	0.000
503	A	503	LEU	0	0.031	0.014	48.412	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	504	GLY	0	-0.043	-0.03	45.545	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	505	ILE	0	-0.078	-0.033	43.615	-0.008	-0.008	0.000	0.000	0.000	0.000
506	A	506	ILE	0	0.038	0.01	44.018	-0.006	-0.006	0.000	0.000	0.000	0.000
507	A	507	GLN	0	0.025	0.014	45.777	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	508	ALA	0	-0.106	-0.045	40.467	-0.004	-0.004	0.000	0.000	0.000	0.000
509	A	509	GLN	0	0.025	0.005	40.878	-0.013	-0.013	0.000	0.000	0.000	0.000
510	A	510	PRO	0	-0.059	-0.021	40.361	-0.008	-0.008	0.000	0.000	0.000	0.000
511	A	511	ASP	-1	-0.765	-0.908	38.701	-0.201	-0.201	0.000	0.000	0.000	0.000
512	A	512	GLN	0	0.012	0.008	34.969	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	513	SER	0	-0.004	-0.006	39.637	-0.004	-0.004	0.000	0.000	0.000	0.000
514	A	514	GLU	-1	-0.939	-0.968	36.857	-0.193	-0.193	0.000	0.000	0.000	0.000
515	A	515	SER	0	-0.094	-0.043	40.931	0.008	0.008	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.793	-0.907	44.674	-0.139	-0.139	0.000	0.000	0.000	0.000
517	A	517	LEU	0	0.023	0.016	47.121	0.001	0.001	0.000	0.000	0.000	0.000
518	A	518	VAL	0	-0.029	-0.013	44.138	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	ASN	0	0.046	0.016	42.822	-0.008	-0.008	0.000	0.000	0.000	0.000
520	A	520	GLN	0	0.017	0.021	46.096	0.001	0.001	0.000	0.000	0.000	0.000
521	A	521	ILE	0	-0.022	-0.041	48.908	0.001	0.001	0.000	0.000	0.000	0.000
522	A	522	ILE	0	-0.057	-0.015	43.170	0.000	0.000	0.000	0.000	0.000	0.000
523	A	523	GLU	-1	-0.889	-0.955	47.466	-0.124	-0.124	0.000	0.000	0.000	0.000
524	A	524	GLN	0	-0.037	-0.025	49.135	0.003	0.003	0.000	0.000	0.000	0.000
525	A	525	LEU	0	-0.054	-0.025	48.131	0.003	0.003	0.000	0.000	0.000	0.000
526	A	526	ILE	0	-0.039	-0.016	45.277	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	527	LYS	1	0.912	0.967	49.490	0.114	0.114	0.000	0.000	0.000	0.000
528	A	528	LYS	1	0.727	0.886	52.852	0.107	0.107	0.000	0.000	0.000	0.000
529	A	529	GLU	-1	-0.897	-0.939	53.604	-0.112	-0.112	0.000	0.000	0.000	0.000
530	A	530	LYS	1	0.856	0.925	54.173	0.104	0.104	0.000	0.000	0.000	0.000
531	A	531	VAL	0	0.033	0.007	52.622	0.003	0.003	0.000	0.000	0.000	0.000
532	A	532	TYR	0	-0.037	-0.007	53.213	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	533	LEU	0	-0.013	-0.006	50.542	0.003	0.003	0.000	0.000	0.000	0.000
534	A	534	ALA	0	-0.024	-0.01	53.432	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	535	TRP	0	-0.034	-0.04	53.410	0.000	0.000	0.000	0.000	0.000	0.000
536	A	536	VAL	0	-0.011	-0.011	55.462	0.001	0.001	0.000	0.000	0.000	0.000
537	A	537	PRO	0	-0.031	-0.024	57.691	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	538	ALA	0	0.095	0.055	58.541	0.002	0.002	0.000	0.000	0.000	0.000
539	A	539	HIS	0	-0.039	-0.015	60.346	0.001	0.001	0.000	0.000	0.000	0.000
540	A	540	LYS	1	0.912	0.953	61.585	0.080	0.080	0.000	0.000	0.000	0.000
541	A	541	GLY	0	0.002	0.009	65.002	0.001	0.001	0.000	0.000	0.000	0.000
542	A	542	ILE	0	-0.048	-0.027	62.967	0.001	0.001	0.000	0.000	0.000	0.000
543	A	543	GLY	0	0.059	0.017	65.917	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	544	GLY	0	-0.005	-0.019	66.277	0.001	0.001	0.000	0.000	0.000	0.000
545	A	545	ASN	0	-0.102	-0.054	60.988	0.001	0.001	0.000	0.000	0.000	0.000
546	A	546	GLU	-1	-0.801	-0.883	64.255	-0.067	-0.067	0.000	0.000	0.000	0.000
547	A	547	GLN	0	-0.013	-0.018	67.196	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	VAL	0	-0.02	0.009	62.927	0.001	0.001	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.855	-0.912	63.838	-0.077	-0.077	0.000	0.000	0.000	0.000
550	A	550	LYS	1	0.809	0.892	65.000	0.065	0.065	0.000	0.000	0.000	0.000
551	A	551	LEU	0	-0.045	-0.029	67.576	0.001	0.001	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.068	-0.019	62.494	0.001	0.001	0.000	0.000	0.000	0.000
553	A	553	SER	0	0.037	0.013	65.024	0.000	0.000	0.000	0.000	0.000	0.000
554	A	554	NME	0	-0.05	-0.012	66.706	0.000	0.000	0.000	0.000	0.000	0.000
555	B	4	ACE	0	0.011	-0.008	41.374	0.001	0.001	0.000	0.000	0.000	0.000
556	B	5	ILE	0	-0.061	-0.04	41.403	-0.003	-0.003	0.000	0.000	0.000	0.000
557	B	6	GLU	-1	-0.901	-0.931	41.782	-0.016	-0.016	0.000	0.000	0.000	0.000
558	B	7	THR	0	-0.042	-0.02	37.811	-0.004	-0.004	0.000	0.000	0.000	0.000
559	B	8	VAL	0	0.001	-0.006	40.938	0.003	0.003	0.000	0.000	0.000	0.000
560	B	9	PRO	0	0.028	0.016	39.928	-0.005	-0.005	0.000	0.000	0.000	0.000
561	B	10	VAL	0	-0.055	-0.032	36.838	-0.004	-0.004	0.000	0.000	0.000	0.000
562	B	11	LYS	1	0.94	0.975	37.938	0.058	0.058	0.000	0.000	0.000	0.000
563	B	12	LEU	0	-0.013	-0.006	32.347	-0.004	-0.004	0.000	0.000	0.000	0.000
564	B	13	LYS	1	0.973	0.982	37.000	0.106	0.106	0.000	0.000	0.000	0.000
565	B	14	PRO	0	0.029	0.013	37.808	-0.002	-0.002	0.000	0.000	0.000	0.000
566	B	15	GLY	0	0	0.005	38.276	-0.003	-0.003	0.000	0.000	0.000	0.000
567	B	16	MET	0	-0.076	-0.025	34.483	-0.006	-0.006	0.000	0.000	0.000	0.000
568	B	17	ASP	-1	-0.767	-0.868	29.187	-0.109	-0.109	0.000	0.000	0.000	0.000
569	B	18	GLY	0	0.023	0.001	29.183	-0.006	-0.006	0.000	0.000	0.000	0.000
570	B	19	PRO	0	-0.067	-0.026	26.271	-0.006	-0.006	0.000	0.000	0.000	0.000
571	B	20	LYS	1	0.943	0.975	23.116	0.151	0.151	0.000	0.000	0.000	0.000
572	B	21	VAL	0	-0.011	0.007	22.628	-0.017	-0.017	0.000	0.000	0.000	0.000
573	B	22	LYS	1	0.98	0.997	17.183	0.462	0.462	0.000	0.000	0.000	0.000
574	B	23	GLN	0	0.01	0.006	15.717	0.054	0.054	0.000	0.000	0.000	0.000
575	B	24	TRP	0	0.01	0.008	16.277	-0.055	-0.055	0.000	0.000	0.000	0.000
576	B	25	PRO	0	0.019	0.012	13.371	-0.003	-0.003	0.000	0.000	0.000	0.000
577	B	26	LEU	0	-0.009	-0.002	13.897	0.056	0.056	0.000	0.000	0.000	0.000
578	B	27	THR	0	0.002	-0.033	13.632	-0.070	-0.070	0.000	0.000	0.000	0.000
579	B	28	GLU	-1	-0.831	-0.93	11.164	-0.714	-0.714	0.000	0.000	0.000	0.000
580	B	29	GLU	-1	-0.844	-0.901	13.449	-0.403	-0.403	0.000	0.000	0.000	0.000
581	B	30	LYS	1	0.799	0.893	16.858	0.480	0.480	0.000	0.000	0.000	0.000
582	B	31	ILE	0	0.012	0.01	11.386	0.040	0.040	0.000	0.000	0.000	0.000
583	B	32	LYS	1	0.864	0.939	12.231	0.628	0.628	0.000	0.000	0.000	0.000
584	B	33	ALA	0	0.044	0.023	16.058	0.047	0.047	0.000	0.000	0.000	0.000
585	B	34	LEU	0	-0.03	-0.019	17.329	0.040	0.040	0.000	0.000	0.000	0.000
586	B	35	VAL	0	0.022	0.009	13.988	0.034	0.034	0.000	0.000	0.000	0.000
587	B	36	GLU	-1	-0.934	-0.947	17.432	-0.173	-0.173	0.000	0.000	0.000	0.000
588	B	37	ILE	0	-0.009	-0.013	20.179	0.028	0.028	0.000	0.000	0.000	0.000
589	B	38	CYS	0	-0.056	-0.036	19.549	0.018	0.018	0.000	0.000	0.000	0.000
590	B	39	THR	0	-0.003	-0.004	18.839	0.029	0.029	0.000	0.000	0.000	0.000
591	B	40	GLU	-1	-0.838	-0.915	21.166	-0.037	-0.037	0.000	0.000	0.000	0.000
592	B	41	MET	0	-0.047	-0.017	24.592	0.002	0.002	0.000	0.000	0.000	0.000
593	B	42	GLU	-1	-0.863	-0.926	20.810	-0.029	-0.029	0.000	0.000	0.000	0.000
594	B	43	LYS	1	0.808	0.901	23.409	0.057	0.057	0.000	0.000	0.000	0.000
595	B	44	GLU	-1	-0.883	-0.932	26.630	-0.067	-0.067	0.000	0.000	0.000	0.000
596	B	45	GLY	0	0.038	0.03	28.173	0.001	0.001	0.000	0.000	0.000	0.000
597	B	46	LYS	1	0.817	0.911	28.211	0.081	0.081	0.000	0.000	0.000	0.000
598	B	47	ILE	0	-0.05	-0.017	22.435	-0.009	-0.009	0.000	0.000	0.000	0.000
599	B	48	SER	0	0.063	0.033	24.359	0.013	0.013	0.000	0.000	0.000	0.000
600	B	49	LYS	1	0.852	0.93	16.165	-0.016	-0.016	0.000	0.000	0.000	0.000
601	B	50	ILE	0	-0.056	-0.015	20.165	0.016	0.016	0.000	0.000	0.000	0.000
602	B	51	GLY	0	0.036	0.025	19.515	-0.004	-0.004	0.000	0.000	0.000	0.000
603	B	52	PRO	0	-0.014	-0.018	17.920	-0.033	-0.033	0.000	0.000	0.000	0.000
604	B	53	GLU	-1	-0.861	-0.931	19.703	-0.023	-0.023	0.000	0.000	0.000	0.000
605	B	54	ASN	0	-0.013	0.002	22.186	-0.017	-0.017	0.000	0.000	0.000	0.000
606	B	55	PRO	0	-0.009	-0.024	21.483	-0.022	-0.022	0.000	0.000	0.000	0.000
607	B	56	TYR	0	-0.076	-0.055	22.183	-0.021	-0.021	0.000	0.000	0.000	0.000
608	B	57	ASN	0	-0.027	-0.019	19.096	-0.003	-0.003	0.000	0.000	0.000	0.000
609	B	58	THR	0	-0.008	0.013	22.089	0.006	0.006	0.000	0.000	0.000	0.000
610	B	59	PRO	0	-0.049	-0.012	20.720	-0.013	-0.013	0.000	0.000	0.000	0.000
611	B	60	VAL	0	0.019	0	19.075	0.035	0.035	0.000	0.000	0.000	0.000
612	B	61	PHE	0	0.047	0.009	20.053	-0.040	-0.040	0.000	0.000	0.000	0.000
613	B	62	ALA	0	0.031	0.018	21.046	0.026	0.026	0.000	0.000	0.000	0.000
614	B	63	ILE	0	0.016	0.027	22.697	-0.011	-0.011	0.000	0.000	0.000	0.000
615	B	64	LYS	1	0.932	0.954	24.964	0.264	0.264	0.000	0.000	0.000	0.000
616	B	65	LYS	1	1.01	1.019	28.360	0.159	0.159	0.000	0.000	0.000	0.000
617	B	66	LYS	1	0.926	0.963	31.634	0.142	0.142	0.000	0.000	0.000	0.000
618	B	67	ASP	-1	-0.847	-0.925	33.494	-0.162	-0.162	0.000	0.000	0.000	0.000
619	B	68	SER	0	-0.055	-0.039	31.778	0.014	0.014	0.000	0.000	0.000	0.000
620	B	69	THR	0	-0.029	-0.008	29.204	-0.008	-0.008	0.000	0.000	0.000	0.000
621	B	70	LYS	1	0.966	0.982	27.713	0.140	0.140	0.000	0.000	0.000	0.000
622	B	71	TRP	0	0.032	0.013	21.793	0.004	0.004	0.000	0.000	0.000	0.000
623	B	72	ARG	1	0.87	0.926	25.571	0.169	0.169	0.000	0.000	0.000	0.000
624	B	73	LYS	1	0.912	0.971	22.081	0.168	0.168	0.000	0.000	0.000	0.000
625	B	74	LEU	0	-0.043	-0.018	24.217	0.019	0.019	0.000	0.000	0.000	0.000
626	B	75	VAL	0	0.029	0.011	24.163	-0.023	-0.023	0.000	0.000	0.000	0.000
627	B	76	ASP	-1	-0.839	-0.894	25.022	-0.225	-0.225	0.000	0.000	0.000	0.000
628	B	77	PHE	0	0.053	0	26.638	-0.004	-0.004	0.000	0.000	0.000	0.000
629	B	78	ARG	1	0.837	0.906	27.597	0.245	0.245	0.000	0.000	0.000	0.000
630	B	79	GLU	-1	-0.888	-0.958	27.881	-0.169	-0.169	0.000	0.000	0.000	0.000
631	B	80	LEU	0	0.041	0.02	29.172	0.011	0.011	0.000	0.000	0.000	0.000
632	B	81	ASN	0	0.04	0.037	31.022	0.018	0.018	0.000	0.000	0.000	0.000
633	B	82	LYS	1	0.892	0.952	31.795	0.181	0.181	0.000	0.000	0.000	0.000
634	B	83	ARG	1	0.886	0.942	29.179	0.163	0.163	0.000	0.000	0.000	0.000
635	B	84	THR	0	-0.025	-0.035	33.946	0.009	0.009	0.000	0.000	0.000	0.000
636	B	85	GLN	0	-0.063	-0.036	36.375	0.007	0.007	0.000	0.000	0.000	0.000
637	B	86	ASP	-1	-0.889	-0.943	39.214	-0.068	-0.068	0.000	0.000	0.000	0.000
638	B	87	PHE	0	0.02	0.008	39.420	0.003	0.003	0.000	0.000	0.000	0.000
639	B	88	TRP	0	0.003	-0.025	37.111	0.001	0.001	0.000	0.000	0.000	0.000
640	B	89	GLU	-1	-1.021	-1.008	41.417	-0.093	-0.093	0.000	0.000	0.000	0.000
641	B	90	VAL	0	-0.012	0.003	43.944	0.003	0.003	0.000	0.000	0.000	0.000
642	B	91	GLN	0	-0.049	-0.014	44.662	0.004	0.004	0.000	0.000	0.000	0.000
643	B	92	LEU	0	0.014	0.011	43.446	0.004	0.004	0.000	0.000	0.000	0.000
644	B	93	GLY	0	0.051	0.034	44.564	-0.002	-0.002	0.000	0.000	0.000	0.000
645	B	94	ILE	0	-0.101	-0.041	44.056	0.003	0.003	0.000	0.000	0.000	0.000
646	B	95	PRO	0	0.053	0.028	46.989	-0.003	-0.003	0.000	0.000	0.000	0.000
647	B	96	HIS	1	0.806	0.907	47.587	0.085	0.085	0.000	0.000	0.000	0.000
648	B	97	PRO	0	0.009	0.018	49.838	0.002	0.002	0.000	0.000	0.000	0.000
649	B	98	ALA	0	0.041	0.004	52.464	-0.003	-0.003	0.000	0.000	0.000	0.000
650	B	99	GLY	0	-0.011	-0.02	54.772	-0.001	-0.001	0.000	0.000	0.000	0.000
651	B	100	LEU	0	0.046	0.031	47.936	0.000	0.000	0.000	0.000	0.000	0.000
652	B	101	LYS	1	0.931	0.964	51.562	0.076	0.076	0.000	0.000	0.000	0.000
653	B	102	LYS	1	0.897	0.938	52.760	0.065	0.065	0.000	0.000	0.000	0.000
654	B	103	LYS	1	0.851	0.982	53.685	0.063	0.063	0.000	0.000	0.000	0.000
655	B	104	LYS	1	0.941	0.971	55.036	0.065	0.065	0.000	0.000	0.000	0.000
656	B	105	SER	0	-0.041	-0.033	52.049	-0.004	-0.004	0.000	0.000	0.000	0.000
657	B	106	VAL	0	0.01	0.002	47.545	0.003	0.003	0.000	0.000	0.000	0.000
658	B	107	THR	0	-0.002	0.016	45.839	-0.003	-0.003	0.000	0.000	0.000	0.000
659	B	108	VAL	0	-0.012	0.004	41.098	0.003	0.003	0.000	0.000	0.000	0.000
660	B	109	LEU	0	-0.057	-0.025	41.834	-0.003	-0.003	0.000	0.000	0.000	0.000
661	B	110	ASP	-1	-0.808	-0.883	35.199	-0.126	-0.126	0.000	0.000	0.000	0.000
662	B	111	VAL	0	0.004	-0.019	38.746	0.005	0.005	0.000	0.000	0.000	0.000
663	B	112	GLY	0	0.044	0.019	35.176	0.004	0.004	0.000	0.000	0.000	0.000
664	B	113	ASP	-1	-0.946	-0.974	33.761	-0.102	-0.102	0.000	0.000	0.000	0.000
665	B	114	ALA	0	-0.015	-0.001	35.836	0.006	0.006	0.000	0.000	0.000	0.000
666	B	115	TYR	0	-0.05	-0.054	35.025	0.008	0.008	0.000	0.000	0.000	0.000
667	B	116	PHE	0	0.003	-0.015	29.389	-0.002	-0.002	0.000	0.000	0.000	0.000
668	B	117	SER	0	0.028	0.026	34.379	0.006	0.006	0.000	0.000	0.000	0.000
669	B	118	VAL	0	-0.029	-0.012	36.794	0.006	0.006	0.000	0.000	0.000	0.000
670	B	119	PRO	0	0.019	0.015	35.340	-0.007	-0.007	0.000	0.000	0.000	0.000
671	B	120	LEU	0	-0.04	-0.019	31.446	-0.003	-0.003	0.000	0.000	0.000	0.000
672	B	121	ASP	-1	-0.759	-0.887	34.956	-0.039	-0.039	0.000	0.000	0.000	0.000
673	B	122	GLU	-1	-0.838	-0.927	32.330	-0.027	-0.027	0.000	0.000	0.000	0.000
674	B	123	ASP	-1	-0.904	-0.937	32.964	-0.027	-0.027	0.000	0.000	0.000	0.000
675	B	124	PHE	0	-0.103	-0.066	32.548	-0.009	-0.009	0.000	0.000	0.000	0.000
676	B	125	ARG	1	0.887	0.951	29.319	0.021	0.021	0.000	0.000	0.000	0.000
677	B	126	LYS	1	0.95	1.012	26.996	0.053	0.053	0.000	0.000	0.000	0.000
678	B	127	TYR	0	-0.024	-0.024	26.366	-0.013	-0.013	0.000	0.000	0.000	0.000
679	B	128	THR	0	-0.077	-0.056	27.232	-0.014	-0.014	0.000	0.000	0.000	0.000
680	B	129	ALA	0	-0.011	0.008	22.085	-0.008	-0.008	0.000	0.000	0.000	0.000
681	B	130	PHE	0	-0.004	-0.008	19.736	-0.017	-0.017	0.000	0.000	0.000	0.000
682	B	131	THR	0	0.004	-0.029	14.584	0.019	0.019	0.000	0.000	0.000	0.000
683	B	132	ILE	0	-0.013	-0.002	13.702	-0.028	-0.028	0.000	0.000	0.000	0.000
684	B	133	PRO	0	-0.017	-0.005	11.864	-0.008	-0.008	0.000	0.000	0.000	0.000
685	B	134	SER	0	0.008	-0.006	7.148	-0.036	-0.036	0.000	0.000	0.000	0.000
686	B	135	ILE	0	0.049	0.01	7.033	-0.043	-0.043	0.000	0.000	0.000	0.000
691	B	140	PRO	0	0.015	0.008	5.971	-0.170	-0.170	0.000	0.000	0.000	0.000
692	B	141	GLY	0	-0.029	-0.011	9.245	0.017	0.017	0.000	0.000	0.000	0.000
693	B	142	ILE	0	0.007	0.013	11.720	0.088	0.088	0.000	0.000	0.000	0.000
694	B	143	ARG	1	0.833	0.91	14.372	0.183	0.183	0.000	0.000	0.000	0.000
695	B	144	TYR	0	0.033	0	17.661	0.022	0.022	0.000	0.000	0.000	0.000
696	B	145	GLN	0	0.036	0.017	21.183	-0.025	-0.025	0.000	0.000	0.000	0.000
697	B	146	TYR	0	0.011	-0.013	24.663	-0.005	-0.005	0.000	0.000	0.000	0.000
698	B	147	ASN	0	-0.04	-0.047	27.778	0.006	0.006	0.000	0.000	0.000	0.000
699	B	148	VAL	0	-0.025	0.013	30.641	0.006	0.006	0.000	0.000	0.000	0.000
700	B	149	LEU	0	-0.019	-0.011	31.875	-0.011	-0.011	0.000	0.000	0.000	0.000
701	B	150	PRO	0	-0.011	0.005	29.537	-0.003	-0.003	0.000	0.000	0.000	0.000
702	B	151	GLN	0	0.009	0.012	30.552	0.001	0.001	0.000	0.000	0.000	0.000
703	B	152	GLY	0	0.011	0.003	30.346	-0.011	-0.011	0.000	0.000	0.000	0.000
704	B	153	TRP	0	-0.034	-0.007	31.646	-0.004	-0.004	0.000	0.000	0.000	0.000
705	B	154	LYS	1	0.889	0.93	33.190	0.132	0.132	0.000	0.000	0.000	0.000
706	B	155	GLY	0	0.025	0.004	35.831	0.006	0.006	0.000	0.000	0.000	0.000
707	B	156	SER	0	0.036	-0.011	34.216	0.009	0.009	0.000	0.000	0.000	0.000
708	B	157	PRO	0	-0.045	-0.002	37.282	0.006	0.006	0.000	0.000	0.000	0.000
709	B	158	ALA	0	-0.009	-0.006	40.105	0.005	0.005	0.000	0.000	0.000	0.000
710	B	159	ILE	0	0.012	0.012	38.164	0.004	0.004	0.000	0.000	0.000	0.000
711	B	160	PHE	0	0.004	-0.009	40.310	0.004	0.004	0.000	0.000	0.000	0.000
712	B	161	GLN	0	0.062	0.042	42.305	0.001	0.001	0.000	0.000	0.000	0.000
713	B	162	SER	0	0.014	-0.007	45.278	0.001	0.001	0.000	0.000	0.000	0.000
714	B	163	SER	0	0.008	0.001	44.457	0.004	0.004	0.000	0.000	0.000	0.000
715	B	164	MET	0	0.006	0.014	42.945	0.002	0.002	0.000	0.000	0.000	0.000
716	B	165	THR	0	-0.056	-0.042	46.587	-0.001	-0.001	0.000	0.000	0.000	0.000
717	B	166	LYS	1	0.969	0.978	49.021	0.037	0.037	0.000	0.000	0.000	0.000
718	B	167	ILE	0	-0.012	0.008	45.346	0.001	0.001	0.000	0.000	0.000	0.000
719	B	168	LEU	0	-0.028	-0.017	47.705	0.000	0.000	0.000	0.000	0.000	0.000
720	B	169	GLU	-1	-0.924	-0.955	51.125	-0.038	-0.038	0.000	0.000	0.000	0.000
721	B	170	PRO	0	0.04	0.025	53.560	0.001	0.001	0.000	0.000	0.000	0.000
722	B	171	PHE	0	0.036	0.007	52.973	-0.001	-0.001	0.000	0.000	0.000	0.000
723	B	172	ARG	1	0.9	0.945	50.290	0.058	0.058	0.000	0.000	0.000	0.000
724	B	173	LYS	1	0.921	0.972	56.063	0.036	0.036	0.000	0.000	0.000	0.000
725	B	174	GLN	0	-0.033	-0.012	58.041	0.002	0.002	0.000	0.000	0.000	0.000
726	B	175	ASN	0	-0.057	-0.03	56.841	-0.001	-0.001	0.000	0.000	0.000	0.000
727	B	176	PRO	0	0.061	0.036	57.907	-0.003	-0.003	0.000	0.000	0.000	0.000
728	B	177	ASP	-1	-0.915	-0.938	59.724	-0.051	-0.051	0.000	0.000	0.000	0.000
729	B	178	ILE	0	-0.079	-0.051	53.481	-0.003	-0.003	0.000	0.000	0.000	0.000
730	B	179	VAL	0	-0.063	-0.026	51.989	0.001	0.001	0.000	0.000	0.000	0.000
731	B	180	ILE	0	0.022	0.011	48.266	-0.003	-0.003	0.000	0.000	0.000	0.000
732	B	181	TYR	0	-0.004	-0.018	45.276	0.001	0.001	0.000	0.000	0.000	0.000
733	B	182	GLN	0	0.049	0.029	41.139	0.001	0.001	0.000	0.000	0.000	0.000
734	B	183	TYR	0	0	-0.012	38.741	0.000	0.000	0.000	0.000	0.000	0.000
735	B	184	MET	0	-0.013	-0.01	35.652	-0.007	-0.007	0.000	0.000	0.000	0.000
736	B	185	ASP	-1	-0.752	-0.873	33.488	-0.126	-0.126	0.000	0.000	0.000	0.000
737	B	186	ASP	-1	-0.916	-0.945	37.164	-0.124	-0.124	0.000	0.000	0.000	0.000
738	B	187	LEU	0	0.005	-0.011	40.125	0.004	0.004	0.000	0.000	0.000	0.000
739	B	188	TYR	0	-0.051	-0.027	40.693	-0.004	-0.004	0.000	0.000	0.000	0.000
740	B	189	VAL	0	0.022	0.005	46.202	0.004	0.004	0.000	0.000	0.000	0.000
741	B	190	GLY	0	0.014	-0.002	49.379	-0.003	-0.003	0.000	0.000	0.000	0.000
742	B	191	SER	0	-0.012	-0.03	52.362	0.004	0.004	0.000	0.000	0.000	0.000
743	B	192	ASP	-1	-0.788	-0.93	55.770	-0.067	-0.067	0.000	0.000	0.000	0.000
744	B	193	LEU	0	-0.007	0.011	56.828	0.001	0.001	0.000	0.000	0.000	0.000
745	B	194	GLU	-1	-0.802	-0.892	58.166	-0.065	-0.065	0.000	0.000	0.000	0.000
746	B	195	ILE	0	-0.006	-0.016	52.148	-0.001	-0.001	0.000	0.000	0.000	0.000
747	B	196	GLY	0	0.029	0.003	54.712	-0.002	-0.002	0.000	0.000	0.000	0.000
748	B	197	GLN	0	0.032	0.013	56.031	0.000	0.000	0.000	0.000	0.000	0.000
749	B	198	HIS	0	-0.026	0.012	50.376	0.003	0.003	0.000	0.000	0.000	0.000
750	B	199	ARG	1	0.837	0.869	50.336	0.082	0.082	0.000	0.000	0.000	0.000
751	B	200	THR	0	-0.028	-0.006	51.761	-0.001	-0.001	0.000	0.000	0.000	0.000
752	B	201	LYS	1	0.869	0.909	53.696	0.053	0.053	0.000	0.000	0.000	0.000
753	B	202	ILE	0	-0.05	-0.017	47.588	-0.001	-0.001	0.000	0.000	0.000	0.000
754	B	203	GLU	-1	-0.861	-0.919	48.475	-0.066	-0.066	0.000	0.000	0.000	0.000
755	B	204	GLU	-1	-0.8	-0.891	50.095	-0.050	-0.050	0.000	0.000	0.000	0.000
756	B	205	LEU	0	-0.019	0.004	47.907	0.002	0.002	0.000	0.000	0.000	0.000
757	B	206	ARG	1	0.96	0.974	42.374	0.085	0.085	0.000	0.000	0.000	0.000
758	B	207	GLN	0	0.009	0.014	46.514	0.003	0.003	0.000	0.000	0.000	0.000
759	B	208	HIS	0	0.001	-0.009	48.746	0.004	0.004	0.000	0.000	0.000	0.000
760	B	209	LEU	0	-0.017	-0.013	44.143	0.001	0.001	0.000	0.000	0.000	0.000
761	B	210	LEU	0	0	-0.001	43.277	0.001	0.001	0.000	0.000	0.000	0.000
762	B	211	ARG	1	0.815	0.903	44.885	0.046	0.046	0.000	0.000	0.000	0.000
763	B	212	TRP	0	-0.022	-0.021	44.632	0.004	0.004	0.000	0.000	0.000	0.000
764	B	213	GLY	0	0	0.025	40.916	0.000	0.000	0.000	0.000	0.000	0.000
765	B	214	LEU	0	-0.07	-0.033	39.576	-0.005	-0.005	0.000	0.000	0.000	0.000
766	B	215	THR	0	0.01	0	37.920	-0.001	-0.001	0.000	0.000	0.000	0.000
767	B	216	NME	0	-0.018	0.007	37.169	-0.002	-0.002	0.000	0.000	0.000	0.000
768	B	231	ACE	0	0.003	-0.014	41.201	0.001	0.001	0.000	0.000	0.000	0.000
769	B	232	TYR	0	0.027	0.007	40.418	-0.004	-0.004	0.000	0.000	0.000	0.000
770	B	233	GLU	-1	-0.809	-0.875	44.104	-0.086	-0.086	0.000	0.000	0.000	0.000
771	B	234	LEU	0	-0.022	-0.01	44.203	-0.003	-0.003	0.000	0.000	0.000	0.000
772	B	235	HIS	1	0.873	0.919	48.103	0.092	0.092	0.000	0.000	0.000	0.000
773	B	236	PRO	0	0.026	0.008	50.058	-0.001	-0.001	0.000	0.000	0.000	0.000
774	B	237	ASP	-1	-0.76	-0.854	52.171	-0.072	-0.072	0.000	0.000	0.000	0.000
775	B	238	LYS	1	0.858	0.934	53.714	0.078	0.078	0.000	0.000	0.000	0.000
776	B	239	TRP	0	-0.052	-0.016	47.304	-0.004	-0.004	0.000	0.000	0.000	0.000
777	B	240	THR	0	0.049	0.016	52.780	0.003	0.003	0.000	0.000	0.000	0.000
778	B	241	VAL	0	-0.002	0.001	53.249	-0.004	-0.004	0.000	0.000	0.000	0.000
779	B	242	GLN	0	-0.026	0.007	50.377	-0.001	-0.001	0.000	0.000	0.000	0.000
780	B	243	PRO	0	0.002	0.01	53.002	-0.003	-0.003	0.000	0.000	0.000	0.000
781	B	244	ILE	0	0.036	0.003	53.653	-0.003	-0.003	0.000	0.000	0.000	0.000
782	B	245	VAL	0	-0.018	0.008	54.973	0.003	0.003	0.000	0.000	0.000	0.000
783	B	246	LEU	0	-0.006	-0.014	57.498	-0.003	-0.003	0.000	0.000	0.000	0.000
784	B	247	PRO	0	-0.02	-0.012	58.938	0.001	0.001	0.000	0.000	0.000	0.000
785	B	248	GLU	-1	-0.934	-0.968	61.022	-0.075	-0.075	0.000	0.000	0.000	0.000
786	B	249	LYS	1	0.867	0.943	60.366	0.088	0.088	0.000	0.000	0.000	0.000
787	B	250	ASP	-1	-0.842	-0.901	65.097	-0.076	-0.076	0.000	0.000	0.000	0.000
788	B	251	SER	0	-0.033	-0.009	66.505	0.003	0.003	0.000	0.000	0.000	0.000
789	B	252	TRP	0	0.017	-0.007	62.774	-0.004	-0.004	0.000	0.000	0.000	0.000
790	B	253	THR	0	0.042	-0.008	63.075	0.001	0.001	0.000	0.000	0.000	0.000
791	B	254	VAL	0	0.041	0.024	64.376	-0.001	-0.001	0.000	0.000	0.000	0.000
792	B	255	ASN	0	0.041	0.033	57.755	-0.003	-0.003	0.000	0.000	0.000	0.000
793	B	256	ASP	-1	-0.88	-0.923	60.533	-0.091	-0.091	0.000	0.000	0.000	0.000
794	B	257	ILE	0	0.049	0.023	61.592	-0.001	-0.001	0.000	0.000	0.000	0.000
795	B	258	GLN	0	0.02	0.004	60.237	0.002	0.002	0.000	0.000	0.000	0.000
796	B	259	LYS	1	0.909	0.958	54.814	0.102	0.102	0.000	0.000	0.000	0.000
797	B	260	LEU	0	-0.034	-0.009	58.393	-0.002	-0.002	0.000	0.000	0.000	0.000
798	B	261	VAL	0	0.038	0.014	60.700	0.000	0.000	0.000	0.000	0.000	0.000
799	B	262	GLY	0	0.018	0.004	57.449	0.000	0.000	0.000	0.000	0.000	0.000
800	B	263	LYS	1	0.859	0.943	54.552	0.100	0.100	0.000	0.000	0.000	0.000
801	B	264	LEU	0	0.013	0.02	57.349	-0.001	-0.001	0.000	0.000	0.000	0.000
802	B	265	ASN	0	-0.02	-0.014	56.988	0.004	0.004	0.000	0.000	0.000	0.000
803	B	266	TRP	0	-0.009	-0.004	49.586	0.000	0.000	0.000	0.000	0.000	0.000
804	B	267	ALA	0	0.038	0.008	56.147	0.001	0.001	0.000	0.000	0.000	0.000
805	B	268	SER	0	-0.046	-0.026	57.592	0.001	0.001	0.000	0.000	0.000	0.000
806	B	269	GLN	0	-0.062	-0.028	54.830	0.003	0.003	0.000	0.000	0.000	0.000
807	B	270	ILE	0	-0.092	-0.034	53.125	-0.001	-0.001	0.000	0.000	0.000	0.000
808	B	271	TYR	0	-0.03	-0.018	56.061	0.000	0.000	0.000	0.000	0.000	0.000
809	B	272	PRO	0	0.026	0.011	60.188	0.001	0.001	0.000	0.000	0.000	0.000
810	B	273	GLY	0	0.037	0.01	63.433	0.001	0.001	0.000	0.000	0.000	0.000
811	B	274	ILE	0	-0.062	-0.015	61.305	0.001	0.001	0.000	0.000	0.000	0.000
812	B	275	LYS	1	0.92	0.971	64.748	0.060	0.060	0.000	0.000	0.000	0.000
813	B	276	VAL	0	0.083	0.029	63.258	-0.001	-0.001	0.000	0.000	0.000	0.000
814	B	277	ARG	1	0.962	0.982	66.663	0.061	0.061	0.000	0.000	0.000	0.000
815	B	278	GLN	0	0.041	0.029	69.887	0.000	0.000	0.000	0.000	0.000	0.000
816	B	279	LEU	0	0.018	0.017	65.773	0.000	0.000	0.000	0.000	0.000	0.000
817	B	280	CYS	0	-0.035	-0.028	66.741	-0.001	-0.001	0.000	0.000	0.000	0.000
818	B	281	LYS	1	0.857	0.937	68.505	0.058	0.058	0.000	0.000	0.000	0.000
819	B	282	LEU	0	0.044	0.03	69.292	0.001	0.001	0.000	0.000	0.000	0.000
820	B	283	LEU	0	-0.073	-0.018	64.653	0.000	0.000	0.000	0.000	0.000	0.000
821	B	284	ARG	1	1.011	1.002	68.839	0.060	0.060	0.000	0.000	0.000	0.000
822	B	285	GLY	0	-0.022	-0.013	71.414	0.001	0.001	0.000	0.000	0.000	0.000
823	B	286	THR	0	0.002	-0.01	68.377	-0.001	-0.001	0.000	0.000	0.000	0.000
824	B	287	LYS	1	0.922	0.965	68.394	0.069	0.069	0.000	0.000	0.000	0.000
825	B	288	ALA	0	0.03	0.021	66.178	-0.003	-0.003	0.000	0.000	0.000	0.000
826	B	289	LEU	0	0.032	0.01	59.795	0.001	0.001	0.000	0.000	0.000	0.000
827	B	290	THR	0	-0.014	-0.015	62.614	0.000	0.000	0.000	0.000	0.000	0.000
828	B	291	GLU	-1	-0.891	-0.93	64.719	-0.068	-0.068	0.000	0.000	0.000	0.000
829	B	292	VAL	0	0.015	-0.001	67.809	-0.001	-0.001	0.000	0.000	0.000	0.000
830	B	293	ILE	0	-0.045	-0.015	69.307	0.002	0.002	0.000	0.000	0.000	0.000
831	B	294	PRO	0	-0.004	0	70.839	-0.001	-0.001	0.000	0.000	0.000	0.000
832	B	295	LEU	0	-0.006	-0.01	68.799	-0.001	-0.001	0.000	0.000	0.000	0.000
833	B	296	THR	0	-0.017	0.008	72.767	0.001	0.001	0.000	0.000	0.000	0.000
834	B	297	GLU	-1	-0.806	-0.906	74.241	-0.056	-0.056	0.000	0.000	0.000	0.000
835	B	298	GLU	-1	-0.925	-0.969	75.115	-0.055	-0.055	0.000	0.000	0.000	0.000
836	B	299	ALA	0	-0.06	-0.032	70.366	-0.001	-0.001	0.000	0.000	0.000	0.000
837	B	300	GLU	-1	-0.92	-0.966	70.425	-0.062	-0.062	0.000	0.000	0.000	0.000
838	B	301	LEU	0	-0.013	0.009	71.373	-0.001	-0.001	0.000	0.000	0.000	0.000
839	B	302	GLU	-1	-0.757	-0.912	68.163	-0.067	-0.067	0.000	0.000	0.000	0.000
840	B	303	LEU	0	-0.013	-0.015	64.594	-0.002	-0.002	0.000	0.000	0.000	0.000
841	B	304	ALA	0	-0.029	-0.02	66.440	-0.002	-0.002	0.000	0.000	0.000	0.000
842	B	305	GLU	-1	-0.876	-0.942	67.685	-0.060	-0.060	0.000	0.000	0.000	0.000
843	B	306	ASN	0	-0.062	-0.035	63.662	-0.001	-0.001	0.000	0.000	0.000	0.000
844	B	307	ARG	1	0.867	0.915	62.935	0.072	0.072	0.000	0.000	0.000	0.000
845	B	308	GLU	-1	-0.979	-0.976	63.436	-0.063	-0.063	0.000	0.000	0.000	0.000
846	B	309	ILE	0	0.007	-0.001	62.348	-0.001	-0.001	0.000	0.000	0.000	0.000
847	B	310	LEU	0	-0.047	-0.019	58.483	-0.002	-0.002	0.000	0.000	0.000	0.000
848	B	311	LYS	1	0.818	0.924	58.937	0.067	0.067	0.000	0.000	0.000	0.000
849	B	312	GLU	-1	-0.879	-0.932	60.134	-0.070	-0.070	0.000	0.000	0.000	0.000
850	B	313	PRO	0	-0.055	-0.032	58.060	-0.003	-0.003	0.000	0.000	0.000	0.000
851	B	314	VAL	0	0.001	0	55.613	0.001	0.001	0.000	0.000	0.000	0.000
852	B	315	HIS	0	0.023	0.014	58.693	-0.001	-0.001	0.000	0.000	0.000	0.000
853	B	316	GLY	0	0.046	0.02	60.504	-0.001	-0.001	0.000	0.000	0.000	0.000
854	B	317	VAL	0	-0.087	-0.033	53.901	-0.001	-0.001	0.000	0.000	0.000	0.000
855	B	318	TYR	0	0.018	0.002	55.872	0.001	0.001	0.000	0.000	0.000	0.000
856	B	319	TYR	0	-0.036	-0.023	47.820	-0.003	-0.003	0.000	0.000	0.000	0.000
857	B	320	ASP	-1	-0.738	-0.829	51.030	-0.078	-0.078	0.000	0.000	0.000	0.000
858	B	321	PRO	0	-0.001	-0.02	49.417	-0.004	-0.004	0.000	0.000	0.000	0.000
859	B	322	SER	0	-0.05	-0.041	48.206	-0.003	-0.003	0.000	0.000	0.000	0.000
860	B	323	LYS	1	0.875	0.93	46.585	0.083	0.083	0.000	0.000	0.000	0.000
861	B	324	ASP	-1	-0.894	-0.942	41.315	-0.121	-0.121	0.000	0.000	0.000	0.000
862	B	325	LEU	0	-0.055	-0.023	42.965	0.003	0.003	0.000	0.000	0.000	0.000
863	B	326	ILE	0	0.002	0.013	41.275	-0.008	-0.008	0.000	0.000	0.000	0.000
864	B	327	ALA	0	0.014	-0.002	40.532	0.006	0.006	0.000	0.000	0.000	0.000
865	B	328	GLU	-1	-0.849	-0.894	40.403	-0.145	-0.145	0.000	0.000	0.000	0.000
866	B	329	ILE	0	0.014	-0.001	37.780	0.004	0.004	0.000	0.000	0.000	0.000
867	B	330	GLN	0	-0.032	-0.018	40.347	-0.008	-0.008	0.000	0.000	0.000	0.000
868	B	331	LYS	1	0.842	0.934	37.016	0.203	0.203	0.000	0.000	0.000	0.000
869	B	332	GLN	0	-0.063	-0.065	41.234	0.001	0.001	0.000	0.000	0.000	0.000
870	B	333	GLY	0	0.07	0.061	42.211	0.002	0.002	0.000	0.000	0.000	0.000
871	B	334	GLN	0	0.03	-0.007	43.230	0.004	0.004	0.000	0.000	0.000	0.000
872	B	335	GLY	0	0.002	0.007	41.036	0.004	0.004	0.000	0.000	0.000	0.000
873	B	336	GLN	0	-0.047	-0.013	42.080	0.004	0.004	0.000	0.000	0.000	0.000
874	B	337	TRP	0	0.029	0.002	36.504	-0.004	-0.004	0.000	0.000	0.000	0.000
875	B	338	THR	0	-0.01	0.002	42.992	0.006	0.006	0.000	0.000	0.000	0.000
876	B	339	TYR	0	-0.055	-0.053	43.015	-0.006	-0.006	0.000	0.000	0.000	0.000
877	B	340	GLN	0	0.031	0.021	44.808	0.006	0.006	0.000	0.000	0.000	0.000
878	B	341	ILE	0	0.012	0.004	44.355	-0.006	-0.006	0.000	0.000	0.000	0.000
879	B	342	TYR	0	-0.04	-0.026	44.435	0.006	0.006	0.000	0.000	0.000	0.000
880	B	343	GLN	0	0.062	0.038	46.188	0.000	0.000	0.000	0.000	0.000	0.000
881	B	344	GLU	-1	-0.885	-0.961	47.195	-0.090	-0.090	0.000	0.000	0.000	0.000
882	B	345	PRO	0	0.005	-0.009	46.766	0.001	0.001	0.000	0.000	0.000	0.000
883	B	346	PHE	0	-0.03	-0.017	47.019	0.003	0.003	0.000	0.000	0.000	0.000
884	B	347	LYS	1	0.998	1.029	51.187	0.090	0.090	0.000	0.000	0.000	0.000
885	B	348	ASN	0	-0.071	-0.052	49.657	-0.001	-0.001	0.000	0.000	0.000	0.000
886	B	349	LEU	0	0.023	0.016	49.064	0.003	0.003	0.000	0.000	0.000	0.000
887	B	350	LYS	1	0.842	0.93	47.955	0.110	0.110	0.000	0.000	0.000	0.000
888	B	351	THR	0	0.02	0.019	48.765	-0.003	-0.003	0.000	0.000	0.000	0.000
889	B	352	GLY	0	0.015	-0.007	48.181	0.004	0.004	0.000	0.000	0.000	0.000
890	B	353	LYS	1	0.956	0.985	46.163	0.107	0.107	0.000	0.000	0.000	0.000
891	B	354	TYR	0	-0.061	-0.045	39.026	0.008	0.008	0.000	0.000	0.000	0.000
892	B	355	ALA	0	0.003	-0.017	43.166	-0.003	-0.003	0.000	0.000	0.000	0.000
893	B	356	ARG	1	0.99	1.029	40.841	0.157	0.157	0.000	0.000	0.000	0.000
894	B	357	MET	0	-0.082	0.01	36.591	-0.003	-0.003	0.000	0.000	0.000	0.000
895	B	358	ARG	1	0.923	0.915	39.442	0.146	0.146	0.000	0.000	0.000	0.000
896	B	359	GLY	0	-0.008	-0.021	39.567	-0.004	-0.004	0.000	0.000	0.000	0.000
897	B	360	ALA	0	0.081	0.072	36.564	-0.007	-0.007	0.000	0.000	0.000	0.000
898	B	361	HIS	0	-0.009	-0.044	30.671	0.018	0.018	0.000	0.000	0.000	0.000
899	B	362	THR	0	0.037	0.029	36.066	0.002	0.002	0.000	0.000	0.000	0.000
900	B	363	ASN	0	0.01	0.011	29.316	-0.003	-0.003	0.000	0.000	0.000	0.000
901	B	364	ASP	-1	-0.691	-0.847	33.643	-0.208	-0.208	0.000	0.000	0.000	0.000
902	B	365	VAL	0	0.031	0.009	28.289	0.009	0.009	0.000	0.000	0.000	0.000
903	B	366	LYS	1	0.882	0.965	31.598	0.222	0.222	0.000	0.000	0.000	0.000
904	B	367	GLN	0	0	0.014	32.493	0.004	0.004	0.000	0.000	0.000	0.000
905	B	368	LEU	0	-0.015	0.008	33.185	0.009	0.009	0.000	0.000	0.000	0.000
906	B	369	THR	0	0.018	-0.003	30.671	0.004	0.004	0.000	0.000	0.000	0.000
907	B	370	GLU	-1	-0.823	-0.91	33.322	-0.180	-0.180	0.000	0.000	0.000	0.000
908	B	371	ALA	0	-0.04	-0.015	36.268	0.010	0.010	0.000	0.000	0.000	0.000
909	B	372	VAL	0	0.026	0.013	34.390	0.009	0.009	0.000	0.000	0.000	0.000
910	B	373	GLN	0	0.038	0.032	33.498	0.009	0.009	0.000	0.000	0.000	0.000
911	B	374	LYS	1	0.942	1.003	37.314	0.131	0.131	0.000	0.000	0.000	0.000
912	B	375	ILE	0	0.015	0.001	40.222	0.007	0.007	0.000	0.000	0.000	0.000
913	B	376	THR	0	-0.02	-0.029	37.265	0.005	0.005	0.000	0.000	0.000	0.000
914	B	377	THR	0	-0.028	-0.02	39.952	0.006	0.006	0.000	0.000	0.000	0.000
915	B	378	GLU	-1	-0.814	-0.905	41.810	-0.109	-0.109	0.000	0.000	0.000	0.000
916	B	379	SER	0	-0.008	-0.011	42.515	0.006	0.006	0.000	0.000	0.000	0.000
917	B	380	ILE	0	-0.03	0.001	39.400	0.006	0.006	0.000	0.000	0.000	0.000
918	B	381	VAL	0	0.003	-0.004	44.014	0.006	0.006	0.000	0.000	0.000	0.000
919	B	382	ILE	0	-0.043	-0.034	47.129	0.006	0.006	0.000	0.000	0.000	0.000
920	B	383	TRP	0	0	-0.012	46.258	0.003	0.003	0.000	0.000	0.000	0.000
921	B	384	GLY	0	-0.027	0.003	45.364	0.003	0.003	0.000	0.000	0.000	0.000
922	B	385	LYS	1	0.879	0.944	42.598	0.100	0.100	0.000	0.000	0.000	0.000
923	B	386	THR	0	0.025	0.015	37.408	-0.003	-0.003	0.000	0.000	0.000	0.000
924	B	387	PRO	0	-0.028	-0.011	39.638	0.001	0.001	0.000	0.000	0.000	0.000
925	B	388	LYS	1	0.923	0.963	34.710	0.168	0.168	0.000	0.000	0.000	0.000
926	B	389	PHE	0	0	-0.032	35.646	0.004	0.004	0.000	0.000	0.000	0.000
927	B	390	LYS	1	0.872	0.934	36.101	0.140	0.140	0.000	0.000	0.000	0.000
928	B	391	LEU	0	0	-0.009	32.198	0.005	0.005	0.000	0.000	0.000	0.000
929	B	392	PRO	0	-0.031	0.003	34.898	-0.008	-0.008	0.000	0.000	0.000	0.000
930	B	393	ILE	0	0.024	0	29.924	-0.004	-0.004	0.000	0.000	0.000	0.000
931	B	394	GLN	0	0.024	0.011	26.827	-0.014	-0.014	0.000	0.000	0.000	0.000
932	B	395	LYS	1	0.926	0.977	24.589	0.321	0.321	0.000	0.000	0.000	0.000
933	B	396	GLU	-1	-0.883	-0.961	23.255	-0.349	-0.349	0.000	0.000	0.000	0.000
934	B	397	THR	0	-0.008	-0.001	23.850	-0.017	-0.017	0.000	0.000	0.000	0.000
935	B	398	TRP	0	0.046	0.007	25.537	-0.007	-0.007	0.000	0.000	0.000	0.000
936	B	399	GLU	-1	-0.917	-0.978	22.744	-0.323	-0.323	0.000	0.000	0.000	0.000
937	B	400	THR	0	-0.061	-0.024	19.998	-0.027	-0.027	0.000	0.000	0.000	0.000
938	B	401	TRP	0	0.016	-0.006	21.925	-0.007	-0.007	0.000	0.000	0.000	0.000
939	B	402	TRP	0	-0.012	0.021	24.548	0.022	0.022	0.000	0.000	0.000	0.000
940	B	403	THR	0	0.009	-0.012	22.078	0.015	0.015	0.000	0.000	0.000	0.000
941	B	404	GLU	-1	-0.897	-0.944	21.756	-0.387	-0.387	0.000	0.000	0.000	0.000
942	B	405	TYR	0	-0.025	-0.034	25.808	0.015	0.015	0.000	0.000	0.000	0.000
943	B	406	TRP	0	-0.032	-0.003	28.356	0.018	0.018	0.000	0.000	0.000	0.000
944	B	407	GLN	0	-0.037	-0.023	29.642	-0.004	-0.004	0.000	0.000	0.000	0.000
945	B	408	ALA	0	-0.056	-0.011	32.196	0.011	0.011	0.000	0.000	0.000	0.000
946	B	409	THR	0	0.017	-0.003	31.481	-0.013	-0.013	0.000	0.000	0.000	0.000
947	B	410	TRP	0	0.026	0.013	31.781	-0.006	-0.006	0.000	0.000	0.000	0.000
948	B	411	ILE	0	0.003	-0.013	28.087	-0.009	-0.009	0.000	0.000	0.000	0.000
949	B	412	PRO	0	-0.002	0.026	31.878	0.007	0.007	0.000	0.000	0.000	0.000
950	B	413	GLU	-1	-0.824	-0.907	32.522	-0.186	-0.186	0.000	0.000	0.000	0.000
951	B	414	TRP	0	0.002	0.019	27.478	0.013	0.013	0.000	0.000	0.000	0.000
952	B	415	GLU	-1	-0.911	-0.965	32.315	-0.178	-0.178	0.000	0.000	0.000	0.000
953	B	416	PHE	0	0.007	0.001	28.735	-0.001	-0.001	0.000	0.000	0.000	0.000
954	B	417	VAL	0	-0.016	-0.007	33.656	0.005	0.005	0.000	0.000	0.000	0.000
955	B	418	ASN	0	0.009	-0.003	35.834	-0.009	-0.009	0.000	0.000	0.000	0.000
956	B	419	THR	0	0.01	-0.009	38.480	0.004	0.004	0.000	0.000	0.000	0.000
957	B	420	PRO	0	0.048	0.02	41.474	-0.001	-0.001	0.000	0.000	0.000	0.000
958	B	421	PRO	0	0.021	0.005	44.047	0.003	0.003	0.000	0.000	0.000	0.000
959	B	422	LEU	0	0.011	0.02	46.119	0.001	0.001	0.000	0.000	0.000	0.000
960	B	423	VAL	0	0.021	0.007	45.993	0.002	0.002	0.000	0.000	0.000	0.000
961	B	424	LYS	1	0.94	0.976	43.206	0.156	0.156	0.000	0.000	0.000	0.000
962	B	425	LEU	0	0.02	0.017	46.973	0.002	0.002	0.000	0.000	0.000	0.000
963	B	426	TRP	0	0.001	-0.007	50.324	0.003	0.003	0.000	0.000	0.000	0.000
964	B	427	TYR	0	0.024	0.011	48.509	0.003	0.003	0.000	0.000	0.000	0.000
965	B	428	GLN	0	-0.04	-0.01	49.936	0.001	0.001	0.000	0.000	0.000	0.000
966	B	429	LEU	0	-0.021	-0.035	48.798	0.001	0.001	0.000	0.000	0.000	0.000
967	B	430	NME	0	0.055	0.05	52.366	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #968(B:0:LIG)