FMO DATABASE

FMODB ID: Y4792

Calculation Name: 1L2S-A-Docking594-pose 5, 119:actives:S(Nc1cc(Cl)c(Cl)cc1)(c2c(scc2)C(=O)O)(=O)=O

Preferred Name: Beta-lactamase AmpC

Target Type: SINGLE PROTEIN

Ligand Name: 3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid

Ligand 3-letter code: STC

Ligand of Interest (LOI): LIG

Structure Source: PDB

PDB ID: 1L2S | pdb_00001l2s

Chain ID: A

UniProt ID: P00811

ChEMBL ID: CHEMBL2026

Base Structure: Docking

Registration Date: 2026-10-01

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	717
LigandResidueName	LIG
LigandFragmentNumber	717
LigandCharge	LIG=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-17620507.179988
FMO2-HF: Nuclear repulsion	17344573.200903
FMO2-HF: Total energy	-275933.979085
FMO2-MP2: Total energy	-276750.112319

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.
-411.211	-387.185	64.666	-27.572	-61.116	-0.202

Interactive mode: IFIE and PIEDA for fragment #717(B:0:LIG)

Summations of interaction energy for fragment #717(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.
-394.915	-361.356	42.184	-20.933	-54.806	0.191

Interaction energy analysis for fragmet #717(B:0:LIG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -2 / q_Mulliken : -1.797 / q_NPA : -1.893

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].
73	A	76	ASP	-1	-0.745	-0.861	5.103	53.906	54.015	-0.001	-0.002	-0.107	0.000
75	A	78	ILE	0	-0.04	-0.014	4.287	-0.522	-0.303	0.000	-0.018	-0.201	0.000
76	A	79	ALA	0	-0.036	-0.002	2.942	1.693	2.583	1.481	-0.925	-1.446	0.003
77	A	80	ARG	1	0.792	0.877	3.907	-43.350	-43.424	0.030	0.646	-0.601	-0.003
78	A	81	GLY	0	-0.029	0	6.235	-3.629	-3.581	-0.001	-0.002	-0.044	0.000
79	A	82	GLU	-1	-0.805	-0.863	7.472	34.621	34.621	-0.001	0.000	0.001	0.000
243	A	246	LYS	1	0.991	0.987	5.913	-57.950	-57.858	-0.001	-0.003	-0.088	0.000
247	A	250	GLN	0	0.028	-0.01	2.481	-6.023	-3.977	9.408	-3.000	-8.454	0.027
248	A	251	GLY	0	0.013	0.016	2.932	4.306	5.507	0.297	-0.329	-1.168	-0.006
249	A	252	ILE	0	-0.014	-0.016	5.345	-2.639	-2.536	-0.001	-0.007	-0.095	0.000
250	A	253	GLN	0	-0.03	-0.014	2.141	-24.640	-22.689	5.797	-2.562	-5.185	0.029
251	A	254	LEU	0	0.029	0.02	1.964	-8.017	-5.868	3.229	-1.345	-4.033	0.007
252	A	255	ALA	0	-0.015	-0.004	4.360	-7.479	-7.274	0.000	-0.031	-0.174	0.000
254	A	257	SER	0	0.011	0.002	3.092	1.918	3.066	0.162	-0.510	-0.800	-0.005
255	A	258	ARG	1	0.719	0.832	5.312	-47.871	-47.766	-0.001	-0.002	-0.103	0.000
256	A	259	TYR	0	0.004	-0.023	5.153	1.021	1.140	-0.001	-0.001	-0.117	0.000
301	A	304	PRO	0	0.057	-0.004	3.700	-1.714	-1.441	0.001	-0.028	-0.246	0.000
302	A	305	THR	0	-0.064	-0.014	4.329	2.795	3.024	0.000	-0.020	-0.209	0.000
303	A	306	PRO	0	0.078	0.038	2.544	-9.239	-5.900	1.807	-1.559	-3.587	0.022
304	A	307	ALA	0	-0.02	0.004	3.450	-10.778	-10.555	0.025	0.197	-0.445	0.001
605	B	250	GLN	0	0.025	0.003	2.361	-17.970	-16.519	4.768	-1.957	-4.261	0.026
606	B	251	GLY	0	0.009	0.008	4.150	13.890	14.174	0.001	-0.029	-0.257	0.000
608	B	253	GLN	0	-0.028	-0.014	2.447	-7.533	-3.261	2.641	-2.167	-4.745	-0.001
609	B	254	LEU	0	0.039	0.023	2.556	-11.961	-6.325	5.318	-3.850	-7.103	0.044
610	B	255	ALA	0	-0.012	-0.004	3.197	-13.664	-14.599	0.138	1.336	-0.539	0.006
612	B	257	SER	0	0.012	0.01	3.183	-0.017	1.849	0.230	-0.899	-1.197	0.003
613	B	258	ARG	1	0.734	0.838	5.567	-59.167	-59.089	-0.001	-0.001	-0.077	0.000
659	B	304	PRO	0	0.056	0.001	4.852	-1.767	-1.536	0.000	-0.018	-0.212	0.000
660	B	305	THR	0	-0.055	-0.02	5.231	1.443	1.616	0.000	-0.015	-0.159	0.000
661	B	306	PRO	0	0.085	0.042	2.406	-13.991	-9.975	6.736	-3.513	-7.238	0.033
662	B	307	ALA	0	0.008	0.011	3.261	-22.757	-21.293	0.054	-0.104	-1.414	0.007
663	B	308	VAL	0	0.005	0.011	4.207	-1.119	-0.572	0.070	-0.214	-0.403	-0.002
664	B	309	ARG	1	0.957	0.986	6.074	-52.164	-52.063	-0.001	-0.001	-0.099	0.000
1	A	4	ALA	1	0.849	0.916	32.585	-18.227	-18.227	0.000	0.000	0.000	0.000
2	A	5	PRO	0	0.098	0.05	30.266	-0.565	-0.565	0.000	0.000	0.000	0.000
3	A	6	GLN	0	0.085	0.044	33.505	0.195	0.195	0.000	0.000	0.000	0.000
4	A	7	GLN	0	0.031	0.027	30.377	-0.296	-0.296	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.023	0.013	28.076	0.009	0.009	0.000	0.000	0.000	0.000
6	A	9	ASN	0	-0.01	-0.014	31.634	0.068	0.068	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.855	-0.934	34.741	15.583	15.583	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.013	0.019	30.520	-0.262	-0.262	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.016	0.022	30.177	0.024	0.024	0.000	0.000	0.000	0.000
10	A	13	HIS	0	-0.02	-0.008	32.829	-0.235	-0.235	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.884	0.935	36.480	-15.846	-15.846	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.006	0.01	31.681	-0.253	-0.253	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.022	-0.032	30.826	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.034	-0.012	34.957	-0.211	-0.211	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.024	0.006	37.629	-0.257	-0.257	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.014	0.028	32.261	-0.181	-0.181	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.014	-0.02	36.101	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.95	-0.965	38.174	13.535	13.535	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.005	0	38.894	-0.075	-0.075	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.054	-0.034	35.372	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.962	0.984	38.747	-13.427	-13.427	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.039	-0.015	34.257	0.014	0.014	0.000	0.000	0.000	0.000
23	A	26	PRO	0	-0.008	0	37.884	-0.177	-0.177	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.053	0.028	37.176	-0.306	-0.306	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.055	-0.029	30.973	0.275	0.275	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.034	0.018	30.296	-0.371	-0.371	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.008	-0.009	28.213	0.516	0.516	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.013	0.009	25.419	-0.390	-0.390	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.006	0.004	24.914	0.511	0.511	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.049	-0.023	19.645	-0.432	-0.432	0.000	0.000	0.000	0.000
31	A	34	TYR	0	0.035	0.003	22.317	0.307	0.307	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.011	0.006	21.380	-0.761	-0.761	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.065	0.035	19.662	-0.159	-0.159	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.901	0.96	20.526	-22.082	-22.082	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.001	0.017	23.778	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.043	-0.027	25.371	-1.375	-1.375	0.000	0.000	0.000	0.000
37	A	40	TYR	0	0.021	0.006	26.200	0.670	0.670	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.017	0.014	30.140	-0.555	-0.555	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.012	0.007	32.711	0.521	0.521	0.000	0.000	0.000	0.000
40	A	43	TRP	0	0.023	0.001	32.904	-0.243	-0.243	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.014	0.009	37.607	0.233	0.233	0.000	0.000	0.000	0.000
42	A	45	TYR	0	-0.023	-0.012	39.825	0.002	0.002	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.039	0.028	36.667	0.267	0.267	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.851	-0.94	37.838	14.447	14.447	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.018	0	40.973	-0.261	-0.261	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.004	0.007	43.866	-0.284	-0.284	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.92	0.955	43.147	-14.197	-14.197	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.947	0.981	45.106	-12.265	-12.265	0.000	0.000	0.000	0.000
49	A	52	GLN	0	-0.013	-0.003	40.562	0.153	0.153	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.044	0.016	40.218	0.186	0.186	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.025	-0.008	34.008	0.284	0.284	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.021	0.003	35.054	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.054	-0.053	30.897	0.068	0.068	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.025	-0.032	30.176	0.159	0.159	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.012	0.015	31.848	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.027	-0.01	27.911	0.703	0.703	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.006	-0.013	28.347	-0.702	-0.702	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.744	-0.838	27.536	19.334	19.334	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.007	-0.003	21.604	-0.120	-0.120	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.06	0.033	24.529	0.263	0.263	0.000	0.000	0.000	0.000
61	A	64	SER	0	0.009	0	21.840	0.806	0.806	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.041	0.048	19.550	1.237	1.237	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.022	0.004	18.673	1.333	1.333	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.787	0.875	17.396	-25.004	-25.004	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.034	-0.013	14.366	1.728	1.728	0.000	0.000	0.000	0.000
66	A	69	PHE	0	0.045	0.012	13.247	2.255	2.255	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.027	-0.03	13.654	1.731	1.731	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.015	0	11.934	1.295	1.295	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.007	0.009	8.976	3.416	3.416	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.002	0.004	9.155	2.921	2.921	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.001	-0.004	10.118	0.764	0.764	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.024	0	6.330	2.346	2.346	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.014	0.005	6.931	1.472	1.472	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.037	-0.004	9.111	-3.220	-3.220	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.915	0.946	8.602	-39.260	-39.260	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.032	0.015	6.911	-4.147	-4.147	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.026	0.02	10.777	-3.388	-3.388	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.841	-0.895	12.483	37.245	37.245	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.011	-0.007	15.015	-0.218	-0.218	0.000	0.000	0.000	0.000
86	A	89	THR	0	0.023	-0.008	18.296	0.389	0.389	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.012	-0.016	19.481	0.309	0.309	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.877	0.969	14.894	-35.437	-35.437	0.000	0.000	0.000	0.000
89	A	92	TYR	0	0.004	-0.035	13.644	-0.544	-0.544	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.033	-0.022	19.502	-0.498	-0.498	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.051	0.029	22.907	-0.240	-0.240	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.888	-0.954	25.376	20.926	20.926	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.077	-0.013	23.885	-0.644	-0.644	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.02	-0.012	26.814	0.439	0.439	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.034	0.003	29.474	-0.292	-0.292	0.000	0.000	0.000	0.000
96	A	99	LYS	1	1.008	0.979	28.268	-16.802	-16.802	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.037	-0.02	27.166	0.241	0.241	0.000	0.000	0.000	0.000
98	A	101	TRP	0	0.031	-0.009	21.697	1.164	1.164	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.05	-0.008	22.825	1.524	1.524	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.001	-0.002	20.345	-0.312	-0.312	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.026	0.01	19.013	1.205	1.205	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.016	-0.019	14.541	0.386	0.386	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.026	0.006	12.850	-0.698	-0.698	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.047	0.029	8.912	0.398	0.398	0.000	0.000	0.000	0.000
105	A	108	HIS	0	0.022	0.04	12.190	-0.526	-0.526	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.023	0.003	15.351	-0.944	-0.944	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.028	0.016	12.305	-1.091	-1.091	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.047	-0.029	10.929	-0.325	-0.325	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.021	-0.015	14.150	-1.036	-1.036	0.000	0.000	0.000	0.000
110	A	113	THR	0	0.044	0.023	14.798	-1.398	-1.398	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.003	-0.002	17.741	-0.152	-0.152	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.07	0.036	19.780	-0.551	-0.551	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.02	-0.006	22.656	-0.937	-0.937	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.03	0.009	21.325	-0.676	-0.676	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.032	0.019	24.683	0.169	0.169	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.062	0.036	25.310	0.718	0.718	0.000	0.000	0.000	0.000
117	A	120	GLN	0	0.016	-0.002	26.099	0.744	0.744	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.026	0.021	26.831	-0.095	-0.095	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.032	-0.02	29.479	-0.282	-0.282	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.878	-0.937	33.197	16.895	16.895	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.863	-0.924	35.061	15.146	15.146	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.083	-0.038	30.569	-0.158	-0.158	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.869	0.933	33.218	-15.312	-15.312	0.000	0.000	0.000	0.000
124	A	127	SER	0	0.006	-0.024	32.989	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	128	SER	0	0.056	0.008	29.798	0.375	0.375	0.000	0.000	0.000	0.000
126	A	129	SER	0	0.027	0.019	30.593	0.319	0.319	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.82	-0.874	33.204	16.447	16.447	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.01	0.012	25.660	0.088	0.088	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.002	0	28.383	0.338	0.338	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.866	0.912	29.870	-16.236	-16.236	0.000	0.000	0.000	0.000
131	A	134	PHE	0	-0.001	0.004	27.316	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	135	TYR	0	-0.003	-0.037	24.099	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	136	GLN	0	0.042	0.03	28.563	0.680	0.680	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.07	-0.043	30.704	-0.311	-0.311	0.000	0.000	0.000	0.000
135	A	138	TRP	0	0.001	0.022	23.559	-0.262	-0.262	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.027	-0.019	29.499	0.253	0.253	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.016	0.008	25.441	-0.105	-0.105	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.005	0.009	26.969	-0.597	-0.597	0.000	0.000	0.000	0.000
139	A	142	TRP	0	-0.031	-0.027	23.529	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.037	0.025	23.219	0.255	0.255	0.000	0.000	0.000	0.000
141	A	144	PRO	0	0.039	0.017	18.788	0.226	0.226	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.036	-0.03	16.615	0.294	0.294	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.045	-0.023	17.385	-0.149	-0.149	0.000	0.000	0.000	0.000
144	A	147	GLN	0	-0.003	-0.013	20.053	-0.316	-0.316	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.831	0.933	16.718	-28.067	-28.067	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.011	-0.006	19.599	-1.015	-1.015	0.000	0.000	0.000	0.000
147	A	150	TYR	0	-0.017	0	19.600	0.825	0.825	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.025	0.006	20.962	-0.991	-0.991	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.027	0.002	21.377	1.887	1.887	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.028	-0.019	22.926	0.785	0.785	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.006	0.003	18.396	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.023	0	15.254	0.532	0.532	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.037	0.015	18.226	0.807	0.807	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.003	0.005	20.159	0.124	0.124	0.000	0.000	0.000	0.000
155	A	158	PHE	0	-0.003	-0.002	10.714	0.460	0.460	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.027	0.01	15.542	1.147	1.147	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.024	0.008	16.593	0.291	0.291	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.063	-0.041	17.084	-0.319	-0.319	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.01	-0.003	12.273	0.432	0.432	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.025	0.012	13.338	1.337	1.337	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.894	0.964	15.552	-26.008	-26.008	0.000	0.000	0.000	0.000
162	A	165	PRO	0	-0.023	-0.009	14.019	-1.214	-1.214	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.042	-0.02	14.691	-0.800	-0.800	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.006	0.011	16.430	-0.905	-0.905	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.062	-0.02	16.702	-1.308	-1.308	0.000	0.000	0.000	0.000
166	A	169	SER	0	0.029	0.011	19.614	0.535	0.535	0.000	0.000	0.000	0.000
167	A	170	PHE	0	0.075	0.025	16.276	0.926	0.926	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.851	-0.925	18.874	23.048	23.048	0.000	0.000	0.000	0.000
169	A	172	GLN	0	0.016	0.002	20.571	0.715	0.715	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.023	0.037	15.514	0.645	0.645	0.000	0.000	0.000	0.000
171	A	174	MET	0	0.025	0.027	15.751	1.903	1.903	0.000	0.000	0.000	0.000
172	A	175	GLN	0	0.001	-0.004	17.086	0.992	0.992	0.000	0.000	0.000	0.000
173	A	176	THR	0	-0.013	-0.025	17.782	0.767	0.767	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.74	0.834	12.044	-36.616	-36.616	0.000	0.000	0.000	0.000
175	A	178	VAL	0	0.014	0.007	12.408	2.479	2.479	0.000	0.000	0.000	0.000
176	A	179	PHE	0	-0.042	-0.035	14.794	-0.237	-0.237	0.000	0.000	0.000	0.000
177	A	180	GLN	0	0.01	0.001	18.503	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	181	PRO	0	-0.021	0.002	14.550	-0.795	-0.795	0.000	0.000	0.000	0.000
179	A	182	LEU	0	0.013	0.015	13.364	0.103	0.103	0.000	0.000	0.000	0.000
180	A	183	LYS	1	0.883	0.952	17.301	-28.437	-28.437	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.033	0.009	17.475	-0.822	-0.822	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.011	-0.033	21.484	0.204	0.204	0.000	0.000	0.000	0.000
183	A	186	HIS	1	0.843	0.929	24.722	-21.673	-21.673	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.043	0.012	20.720	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	188	TRP	0	-0.009	-0.014	23.835	0.268	0.268	0.000	0.000	0.000	0.000
186	A	189	ILE	0	0.004	0.018	20.796	0.238	0.238	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.015	-0.027	24.718	-0.966	-0.966	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.016	-0.009	28.306	0.301	0.301	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.046	0.041	29.317	-0.570	-0.570	0.000	0.000	0.000	0.000
190	A	193	PRO	0	0.082	0.013	32.263	-0.149	-0.149	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.027	-0.005	33.696	-0.270	-0.270	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.899	-0.974	30.519	18.511	18.511	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.867	-0.928	33.833	16.785	16.785	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.855	0.938	35.730	-16.751	-16.751	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.053	-0.033	33.319	-0.575	-0.575	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.082	-0.051	31.758	0.567	0.567	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.015	0.023	33.554	-0.494	-0.494	0.000	0.000	0.000	0.000
198	A	201	TRP	0	-0.028	0.001	34.897	0.317	0.317	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.036	0.014	35.276	0.195	0.195	0.000	0.000	0.000	0.000
200	A	203	TYR	0	-0.021	-0.014	35.950	-0.515	-0.515	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.96	0.971	37.764	-15.353	-15.353	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.931	-0.972	39.632	14.378	14.378	0.000	0.000	0.000	0.000
203	A	206	GLY	0	-0.014	0.002	42.483	-0.328	-0.328	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.949	0.983	42.887	-13.914	-13.914	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.005	0.005	40.449	0.347	0.347	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.069	-0.046	36.609	-0.171	-0.171	0.000	0.000	0.000	0.000
207	A	210	HIS	1	0.887	0.933	34.347	-16.614	-16.614	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.038	-0.024	29.426	-0.289	-0.289	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.027	-0.01	32.660	-0.346	-0.346	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.013	-0.003	31.409	0.439	0.439	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.016	0.016	30.227	-0.472	-0.472	0.000	0.000	0.000	0.000
212	A	215	ALA	0	-0.002	-0.004	28.572	0.486	0.486	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.038	-0.016	22.594	0.232	0.232	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.817	-0.899	24.098	21.557	21.557	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.014	-0.022	22.702	0.673	0.673	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.863	-0.934	19.512	25.996	25.996	0.000	0.000	0.000	0.000
217	A	220	ALA	0	-0.029	0.002	19.445	1.360	1.360	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.103	-0.061	21.850	0.459	0.459	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.067	0.053	23.210	-0.857	-0.857	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.011	0.016	19.923	-0.498	-0.498	0.000	0.000	0.000	0.000
221	A	224	LYS	1	0.842	0.934	23.427	-21.519	-21.519	0.000	0.000	0.000	0.000
222	A	225	SER	0	0.009	-0.02	23.107	0.447	0.447	0.000	0.000	0.000	0.000
223	A	226	THR	0	0.057	0.047	25.396	-0.363	-0.363	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.01	-0.003	25.350	0.843	0.843	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.816	-0.901	25.373	20.850	20.850	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.786	-0.866	22.430	25.265	25.265	0.000	0.000	0.000	0.000
227	A	230	MET	0	0.006	-0.003	20.077	1.659	1.659	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.009	0.011	20.537	1.249	1.249	0.000	0.000	0.000	0.000
229	A	232	ARG	1	0.921	0.956	19.102	-27.471	-27.471	0.000	0.000	0.000	0.000
230	A	233	TRP	0	0.012	0.013	12.775	2.477	2.477	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.018	0.002	15.814	2.322	2.322	0.000	0.000	0.000	0.000
232	A	235	GLN	0	-0.049	-0.039	15.901	1.570	1.570	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.032	-0.022	13.515	1.513	1.513	0.000	0.000	0.000	0.000
234	A	237	ASN	0	-0.021	-0.028	11.634	5.796	5.796	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.039	0.018	11.201	2.974	2.974	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.789	0.887	11.482	-33.606	-33.606	0.000	0.000	0.000	0.000
237	A	240	PRO	0	0.071	0.028	7.525	-1.277	-1.277	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.038	-0.028	6.796	0.179	0.179	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.819	-0.888	10.233	35.977	35.977	0.000	0.000	0.000	0.000
240	A	243	ILE	0	-0.09	-0.028	10.480	-2.862	-2.862	0.000	0.000	0.000	0.000
241	A	244	ASN	0	0.024	0.005	11.671	3.000	3.000	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.907	-0.948	11.721	38.970	38.970	0.000	0.000	0.000	0.000
244	A	247	THR	0	-0.061	-0.057	5.716	6.136	6.136	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.05	0.036	6.030	3.660	3.660	0.000	0.000	0.000	0.000
246	A	249	GLN	0	-0.042	-0.013	6.394	6.032	6.032	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.012	-0.026	6.530	-6.433	-6.433	0.000	0.000	0.000	0.000
257	A	260	TRP	0	-0.014	-0.008	8.485	-1.989	-1.989	0.000	0.000	0.000	0.000
258	A	261	GLN	0	0.006	0	12.136	1.684	1.684	0.000	0.000	0.000	0.000
259	A	262	THR	0	-0.031	-0.013	14.708	-1.416	-1.416	0.000	0.000	0.000	0.000
260	A	263	GLY	0	0.015	0.013	18.317	-0.084	-0.084	0.000	0.000	0.000	0.000
261	A	264	ASP	-1	-0.846	-0.925	18.817	25.757	25.757	0.000	0.000	0.000	0.000
262	A	265	MET	0	-0.102	-0.031	16.449	1.308	1.308	0.000	0.000	0.000	0.000
263	A	266	TYR	0	-0.017	-0.032	11.229	0.789	0.789	0.000	0.000	0.000	0.000
264	A	267	GLN	0	0.012	0.002	12.443	-2.371	-2.371	0.000	0.000	0.000	0.000
265	A	268	GLY	0	0.063	0.039	9.038	2.446	2.446	0.000	0.000	0.000	0.000
266	A	269	LEU	0	-0.022	-0.007	7.897	-3.112	-3.112	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.023	0.004	10.983	0.407	0.407	0.000	0.000	0.000	0.000
268	A	271	TRP	0	-0.057	-0.037	11.010	-3.874	-3.874	0.000	0.000	0.000	0.000
269	A	272	GLU	-1	-0.934	-0.965	12.941	30.130	30.130	0.000	0.000	0.000	0.000
270	A	273	MET	0	-0.009	-0.016	9.396	-0.088	-0.088	0.000	0.000	0.000	0.000
271	A	274	LEU	0	0.021	0.02	13.827	-0.697	-0.697	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.786	-0.869	14.236	37.686	37.686	0.000	0.000	0.000	0.000
273	A	276	TRP	0	0.002	0.028	16.083	-1.583	-1.583	0.000	0.000	0.000	0.000
274	A	277	PRO	0	0.013	-0.012	18.126	0.758	0.758	0.000	0.000	0.000	0.000
275	A	278	VAL	0	0.008	0.004	19.237	0.232	0.232	0.000	0.000	0.000	0.000
276	A	279	ASN	0	0.016	0.008	21.668	-1.042	-1.042	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.071	0.033	24.651	0.493	0.493	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.836	-0.929	26.243	19.056	19.056	0.000	0.000	0.000	0.000
279	A	282	SER	0	-0.082	-0.041	23.102	-0.038	-0.038	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.013	-0.002	20.783	0.231	0.231	0.000	0.000	0.000	0.000
281	A	284	ILE	0	-0.018	-0.008	23.528	0.023	0.023	0.000	0.000	0.000	0.000
282	A	285	ASN	0	-0.018	-0.01	26.998	-0.557	-0.557	0.000	0.000	0.000	0.000
283	A	286	GLY	0	0.001	0.013	24.173	-0.207	-0.207	0.000	0.000	0.000	0.000
284	A	287	SER	0	-0.086	-0.046	24.158	0.328	0.328	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.845	-0.92	25.096	18.396	18.396	0.000	0.000	0.000	0.000
286	A	289	ASN	0	-0.013	-0.022	27.299	0.972	0.972	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.935	0.96	28.367	-16.455	-16.455	0.000	0.000	0.000	0.000
288	A	291	ILE	0	0	0.003	24.787	-0.117	-0.117	0.000	0.000	0.000	0.000
289	A	292	ALA	0	0.004	0.002	22.976	0.618	0.618	0.000	0.000	0.000	0.000
290	A	293	LEU	0	-0.058	-0.04	22.709	0.958	0.958	0.000	0.000	0.000	0.000
291	A	294	ALA	0	-0.016	0.013	25.293	-0.284	-0.284	0.000	0.000	0.000	0.000
292	A	295	ALA	0	-0.006	0.004	24.159	0.787	0.787	0.000	0.000	0.000	0.000
293	A	296	ARG	1	0.95	0.974	20.185	-25.377	-25.377	0.000	0.000	0.000	0.000
294	A	297	PRO	0	0.036	0.02	21.116	0.919	0.919	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.044	-0.022	16.041	0.496	0.496	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.959	0.994	15.210	-30.590	-30.590	0.000	0.000	0.000	0.000
297	A	300	ALA	0	0.034	0.007	12.572	1.180	1.180	0.000	0.000	0.000	0.000
298	A	301	ILE	0	-0.099	-0.028	8.428	-1.317	-1.317	0.000	0.000	0.000	0.000
299	A	302	THR	0	-0.032	0.003	8.825	2.531	2.531	0.000	0.000	0.000	0.000
300	A	303	PRO	0	0.012	-0.01	6.125	-2.666	-2.666	0.000	0.000	0.000	0.000
305	A	308	VAL	0	0.006	0.008	5.662	1.030	1.030	0.000	0.000	0.000	0.000
306	A	309	ARG	1	0.966	0.988	8.949	-46.382	-46.382	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.054	0.05	10.849	-2.129	-2.129	0.000	0.000	0.000	0.000
308	A	311	SER	0	-0.011	-0.033	11.358	-0.831	-0.831	0.000	0.000	0.000	0.000
309	A	312	TRP	0	0.004	0.008	14.101	-0.532	-0.532	0.000	0.000	0.000	0.000
310	A	313	VAL	0	-0.016	-0.015	11.925	0.339	0.339	0.000	0.000	0.000	0.000
311	A	314	HIS	0	0.038	0.039	14.766	-2.253	-2.253	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.871	0.929	16.755	-26.900	-26.900	0.000	0.000	0.000	0.000
313	A	316	THR	0	0.002	0.028	19.131	-0.449	-0.449	0.000	0.000	0.000	0.000
314	A	317	GLY	0	0.003	-0.011	22.490	0.774	0.774	0.000	0.000	0.000	0.000
315	A	318	ALA	0	-0.025	0.008	24.750	-0.582	-0.582	0.000	0.000	0.000	0.000
316	A	319	THR	0	0.025	-0.005	27.946	0.360	0.360	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.001	-0.006	30.536	-0.260	-0.260	0.000	0.000	0.000	0.000
318	A	321	GLY	0	0.002	-0.005	33.639	-0.436	-0.436	0.000	0.000	0.000	0.000
319	A	322	PHE	0	-0.004	0.026	30.201	-0.210	-0.210	0.000	0.000	0.000	0.000
320	A	323	GLY	0	0.01	0	29.468	0.100	0.100	0.000	0.000	0.000	0.000
321	A	324	SER	0	-0.053	-0.019	25.340	0.102	0.102	0.000	0.000	0.000	0.000
322	A	325	TYR	0	0.003	-0.045	21.366	0.055	0.055	0.000	0.000	0.000	0.000
323	A	326	VAL	0	0.014	0.018	18.572	-0.363	-0.363	0.000	0.000	0.000	0.000
324	A	327	ALA	0	0.027	0.007	18.566	0.547	0.547	0.000	0.000	0.000	0.000
325	A	328	PHE	0	0.003	-0.015	12.402	-1.175	-1.175	0.000	0.000	0.000	0.000
326	A	329	ILE	0	0.044	0.03	15.810	1.123	1.123	0.000	0.000	0.000	0.000
327	A	330	PRO	0	0.004	-0.012	11.320	-0.998	-0.998	0.000	0.000	0.000	0.000
328	A	331	GLU	-1	-0.977	-0.998	13.596	32.286	32.286	0.000	0.000	0.000	0.000
329	A	332	LYS	1	0.924	0.977	15.052	-27.999	-27.999	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.951	-0.963	15.248	33.803	33.803	0.000	0.000	0.000	0.000
331	A	334	LEU	0	-0.021	-0.003	17.822	-1.481	-1.481	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.044	0.004	18.697	1.589	1.589	0.000	0.000	0.000	0.000
333	A	336	ILE	0	-0.02	0.003	20.394	-1.333	-1.333	0.000	0.000	0.000	0.000
334	A	337	VAL	0	-0.003	0.005	21.975	0.972	0.972	0.000	0.000	0.000	0.000
335	A	338	MET	0	-0.028	-0.004	24.290	-0.784	-0.784	0.000	0.000	0.000	0.000
336	A	339	LEU	0	-0.005	-0.008	24.999	0.439	0.439	0.000	0.000	0.000	0.000
337	A	340	ALA	0	0.052	0.026	28.850	-0.583	-0.583	0.000	0.000	0.000	0.000
338	A	341	ASN	0	-0.009	-0.012	31.882	0.392	0.392	0.000	0.000	0.000	0.000
339	A	342	LYS	1	0.947	0.954	33.940	-15.948	-15.948	0.000	0.000	0.000	0.000
340	A	343	ASN	0	-0.055	-0.008	31.664	0.787	0.787	0.000	0.000	0.000	0.000
341	A	344	TYR	0	0.026	0.014	30.531	-0.469	-0.469	0.000	0.000	0.000	0.000
342	A	345	PRO	0	0.049	0.006	31.701	0.662	0.662	0.000	0.000	0.000	0.000
343	A	346	ASN	0	0.023	0	26.727	0.015	0.015	0.000	0.000	0.000	0.000
344	A	347	PRO	0	0.039	0.025	28.228	0.377	0.377	0.000	0.000	0.000	0.000
345	A	348	ALA	0	0.05	0.033	29.661	0.108	0.108	0.000	0.000	0.000	0.000
346	A	349	ARG	1	0.78	0.886	26.858	-20.494	-20.494	0.000	0.000	0.000	0.000
347	A	350	VAL	0	-0.007	-0.007	24.138	0.331	0.331	0.000	0.000	0.000	0.000
348	A	351	ASP	-1	-0.89	-0.945	26.461	18.831	18.831	0.000	0.000	0.000	0.000
349	A	352	ALA	0	0.026	0.012	29.358	0.048	0.048	0.000	0.000	0.000	0.000
350	A	353	ALA	0	0.011	-0.017	24.556	0.132	0.132	0.000	0.000	0.000	0.000
351	A	354	TRP	0	-0.001	0	23.950	0.245	0.245	0.000	0.000	0.000	0.000
352	A	355	GLN	0	-0.003	0.003	26.317	0.018	0.018	0.000	0.000	0.000	0.000
353	A	356	ILE	0	-0.033	-0.02	27.097	-0.133	-0.133	0.000	0.000	0.000	0.000
354	A	357	LEU	0	-0.024	-0.026	21.483	0.055	0.055	0.000	0.000	0.000	0.000
355	A	358	ASN	0	-0.023	-0.009	25.302	0.739	0.739	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.02	-0.007	26.766	-0.184	-0.184	0.000	0.000	0.000	0.000
357	A	360	LEU	0	-0.099	-0.051	26.019	-0.287	-0.287	0.000	0.000	0.000	0.000
358	A	361	GLN	-1	-0.91	-0.943	22.485	23.977	23.977	0.000	0.000	0.000	0.000
359	B	4	ALA	1	0.847	0.921	30.102	-18.501	-18.501	0.000	0.000	0.000	0.000
360	B	5	PRO	0	0.097	0.05	28.592	-0.640	-0.640	0.000	0.000	0.000	0.000
361	B	6	GLN	0	0.05	0.021	31.712	0.383	0.383	0.000	0.000	0.000	0.000
362	B	7	GLN	0	0.057	0.034	27.188	-0.318	-0.318	0.000	0.000	0.000	0.000
363	B	8	ILE	0	0.022	0.016	26.268	-0.002	-0.002	0.000	0.000	0.000	0.000
364	B	9	ASN	0	-0.015	-0.025	29.835	0.213	0.213	0.000	0.000	0.000	0.000
365	B	10	ASP	-1	-0.924	-0.957	33.024	16.771	16.771	0.000	0.000	0.000	0.000
366	B	11	ILE	0	0.039	0.021	28.975	-0.272	-0.272	0.000	0.000	0.000	0.000
367	B	12	VAL	0	0.006	0.022	29.007	0.052	0.052	0.000	0.000	0.000	0.000
368	B	13	HIS	0	0.001	0.025	31.679	0.102	0.102	0.000	0.000	0.000	0.000
369	B	14	ARG	1	0.955	0.969	33.924	-17.342	-17.342	0.000	0.000	0.000	0.000
370	B	15	THR	0	-0.029	-0.012	30.747	-0.227	-0.227	0.000	0.000	0.000	0.000
371	B	16	ILE	0	-0.021	-0.035	29.616	0.018	0.018	0.000	0.000	0.000	0.000
372	B	17	THR	0	-0.001	-0.004	33.674	-0.105	-0.105	0.000	0.000	0.000	0.000
373	B	18	PRO	0	0.047	0.024	36.602	-0.288	-0.288	0.000	0.000	0.000	0.000
374	B	19	LEU	0	0.01	0.028	31.962	-0.214	-0.214	0.000	0.000	0.000	0.000
375	B	20	ILE	0	-0.002	-0.015	34.855	-0.088	-0.088	0.000	0.000	0.000	0.000
376	B	21	GLU	-1	-0.937	-0.962	37.531	14.586	14.586	0.000	0.000	0.000	0.000
377	B	22	GLN	0	-0.057	-0.029	37.423	-0.400	-0.400	0.000	0.000	0.000	0.000
378	B	23	GLN	0	-0.046	-0.018	35.107	-0.073	-0.073	0.000	0.000	0.000	0.000
379	B	24	LYS	1	0.954	0.98	38.425	-14.016	-14.016	0.000	0.000	0.000	0.000
380	B	25	ILE	0	-0.04	-0.02	33.746	-0.014	-0.014	0.000	0.000	0.000	0.000
381	B	26	PRO	0	-0.009	-0.001	37.186	-0.182	-0.182	0.000	0.000	0.000	0.000
382	B	27	GLY	0	0.058	0.038	36.592	-0.348	-0.348	0.000	0.000	0.000	0.000
383	B	28	MET	0	-0.054	-0.032	30.333	0.280	0.280	0.000	0.000	0.000	0.000
384	B	29	ALA	0	0.021	0.012	29.889	-0.408	-0.408	0.000	0.000	0.000	0.000
385	B	30	VAL	0	-0.003	-0.006	26.956	0.594	0.594	0.000	0.000	0.000	0.000
386	B	31	ALA	0	0.016	0.008	24.148	-0.501	-0.501	0.000	0.000	0.000	0.000
387	B	32	VAL	0	-0.009	-0.005	23.546	0.633	0.633	0.000	0.000	0.000	0.000
388	B	33	ILE	0	-0.051	-0.032	18.048	-0.494	-0.494	0.000	0.000	0.000	0.000
389	B	34	TYR	0	0.037	-0.002	20.746	0.390	0.390	0.000	0.000	0.000	0.000
390	B	35	GLN	0	0.036	0.023	19.537	-0.831	-0.831	0.000	0.000	0.000	0.000
391	B	36	GLY	0	0.047	0.024	17.892	-0.100	-0.100	0.000	0.000	0.000	0.000
392	B	37	LYS	1	0.912	0.962	18.712	-23.471	-23.471	0.000	0.000	0.000	0.000
393	B	38	PRO	0	0.001	0.015	22.058	-0.085	-0.085	0.000	0.000	0.000	0.000
394	B	39	TYR	0	-0.027	-0.016	23.758	-1.532	-1.532	0.000	0.000	0.000	0.000
395	B	40	TYR	0	0.031	0.008	24.974	0.707	0.707	0.000	0.000	0.000	0.000
396	B	41	PHE	0	0.001	0.006	28.359	-0.695	-0.695	0.000	0.000	0.000	0.000
397	B	42	THR	0	0.005	-0.001	31.501	0.537	0.537	0.000	0.000	0.000	0.000
398	B	43	TRP	0	-0.003	-0.014	31.719	-0.223	-0.223	0.000	0.000	0.000	0.000
399	B	44	GLY	0	0.03	0.014	36.977	0.266	0.266	0.000	0.000	0.000	0.000
400	B	45	TYR	0	-0.016	-0.016	39.385	-0.082	-0.082	0.000	0.000	0.000	0.000
401	B	46	ALA	0	0.039	0.023	36.474	0.312	0.312	0.000	0.000	0.000	0.000
402	B	47	ASP	-1	-0.835	-0.929	37.544	14.951	14.951	0.000	0.000	0.000	0.000
403	B	48	ILE	0	0.01	-0.01	40.716	-0.267	-0.267	0.000	0.000	0.000	0.000
404	B	49	ALA	0	-0.016	0.003	43.357	-0.297	-0.297	0.000	0.000	0.000	0.000
405	B	50	LYS	1	0.914	0.955	43.186	-14.733	-14.733	0.000	0.000	0.000	0.000
406	B	51	LYS	1	0.934	0.977	44.348	-12.920	-12.920	0.000	0.000	0.000	0.000
407	B	52	GLN	0	0.011	0.017	40.553	0.193	0.193	0.000	0.000	0.000	0.000
408	B	53	PRO	0	0.009	-0.003	39.679	0.213	0.213	0.000	0.000	0.000	0.000
409	B	54	VAL	0	-0.012	0.005	33.665	0.272	0.272	0.000	0.000	0.000	0.000
410	B	55	THR	0	-0.002	-0.008	34.798	-0.068	-0.068	0.000	0.000	0.000	0.000
411	B	56	GLN	0	-0.063	-0.062	30.267	-0.016	-0.016	0.000	0.000	0.000	0.000
412	B	57	GLN	0	-0.008	-0.023	30.012	0.878	0.878	0.000	0.000	0.000	0.000
413	B	58	THR	0	-0.02	0.006	32.106	-0.181	-0.181	0.000	0.000	0.000	0.000
414	B	59	LEU	0	-0.02	-0.009	28.343	0.722	0.722	0.000	0.000	0.000	0.000
415	B	60	PHE	0	-0.015	-0.027	27.959	-0.810	-0.810	0.000	0.000	0.000	0.000
416	B	61	GLU	-1	-0.748	-0.836	27.370	20.317	20.317	0.000	0.000	0.000	0.000
417	B	62	LEU	0	0.008	-0.007	21.249	-0.114	-0.114	0.000	0.000	0.000	0.000
418	B	63	GLY	0	0.065	0.036	23.877	0.307	0.307	0.000	0.000	0.000	0.000
419	B	64	SER	0	-0.004	-0.009	20.992	0.840	0.840	0.000	0.000	0.000	0.000
420	B	65	VAL	0	0.039	0.05	18.880	1.448	1.448	0.000	0.000	0.000	0.000
421	B	66	SER	0	0.022	0.005	18.162	1.570	1.570	0.000	0.000	0.000	0.000
422	B	67	LYS	1	0.803	0.891	16.620	-26.798	-26.798	0.000	0.000	0.000	0.000
423	B	68	THR	0	-0.037	-0.019	13.724	2.142	2.142	0.000	0.000	0.000	0.000
424	B	69	PHE	0	0.039	0.006	13.063	2.703	2.703	0.000	0.000	0.000	0.000
425	B	70	THR	0	-0.026	-0.036	14.080	1.735	1.735	0.000	0.000	0.000	0.000
426	B	71	GLY	0	-0.019	-0.003	11.443	1.233	1.233	0.000	0.000	0.000	0.000
427	B	72	VAL	0	0.016	0.016	9.190	4.095	4.095	0.000	0.000	0.000	0.000
428	B	73	LEU	0	-0.008	0.006	10.093	2.695	2.695	0.000	0.000	0.000	0.000
429	B	74	GLY	0	0	-0.005	11.405	0.169	0.169	0.000	0.000	0.000	0.000
430	B	75	GLY	0	0.015	-0.005	7.257	2.123	2.123	0.000	0.000	0.000	0.000
431	B	76	ASP	-1	-0.742	-0.863	7.728	52.779	52.779	0.000	0.000	0.000	0.000
432	B	77	ALA	0	0.014	0.008	9.830	-0.312	-0.312	0.000	0.000	0.000	0.000
433	B	78	ILE	0	-0.041	-0.016	7.036	-1.178	-1.178	0.000	0.000	0.000	0.000
434	B	79	ALA	0	-0.031	-0.003	6.127	0.141	0.141	0.000	0.000	0.000	0.000
435	B	80	ARG	1	0.78	0.874	7.259	-44.982	-44.982	0.000	0.000	0.000	0.000
436	B	81	GLY	0	-0.025	0.001	9.671	-3.563	-3.563	0.000	0.000	0.000	0.000
437	B	82	GLU	-1	-0.805	-0.864	10.970	34.494	34.494	0.000	0.000	0.000	0.000
438	B	83	ILE	0	-0.033	-0.008	11.760	-2.912	-2.912	0.000	0.000	0.000	0.000
439	B	84	LYS	1	0.981	0.987	9.939	-37.946	-37.946	0.000	0.000	0.000	0.000
440	B	85	LEU	0	0.023	0.014	7.274	-3.788	-3.788	0.000	0.000	0.000	0.000
441	B	86	SER	0	0.037	0.023	10.024	-1.697	-1.697	0.000	0.000	0.000	0.000
442	B	87	ASP	-1	-0.854	-0.908	11.637	34.157	34.157	0.000	0.000	0.000	0.000
443	B	88	PRO	0	0	-0.012	14.683	0.139	0.139	0.000	0.000	0.000	0.000
444	B	89	THR	0	0.037	0.002	18.090	0.637	0.637	0.000	0.000	0.000	0.000
445	B	90	THR	0	-0.022	-0.021	19.840	0.277	0.277	0.000	0.000	0.000	0.000
446	B	91	LYS	1	0.78	0.912	15.475	-34.762	-34.762	0.000	0.000	0.000	0.000
447	B	92	TYR	0	-0.005	-0.031	14.868	-0.025	-0.025	0.000	0.000	0.000	0.000
448	B	93	TRP	0	0.002	0.003	21.232	-0.341	-0.341	0.000	0.000	0.000	0.000
449	B	94	PRO	0	0.024	0.005	24.490	-0.475	-0.475	0.000	0.000	0.000	0.000
450	B	95	GLU	-1	-0.919	-0.961	26.581	18.887	18.887	0.000	0.000	0.000	0.000
451	B	96	LEU	0	-0.074	-0.013	24.276	-0.585	-0.585	0.000	0.000	0.000	0.000
452	B	97	THR	0	0.015	-0.015	26.766	0.408	0.408	0.000	0.000	0.000	0.000
453	B	98	ALA	0	-0.04	0.001	29.251	-0.316	-0.316	0.000	0.000	0.000	0.000
454	B	99	LYS	1	1.03	0.988	28.255	-16.948	-16.948	0.000	0.000	0.000	0.000
455	B	100	GLN	0	-0.059	-0.023	27.609	0.217	0.217	0.000	0.000	0.000	0.000
456	B	101	TRP	0	0.03	-0.002	22.231	1.214	1.214	0.000	0.000	0.000	0.000
457	B	102	ASN	0	-0.038	-0.013	22.825	0.903	0.903	0.000	0.000	0.000	0.000
458	B	103	GLY	0	-0.015	-0.01	19.987	-0.237	-0.237	0.000	0.000	0.000	0.000
459	B	104	ILE	0	-0.001	0.02	19.235	1.238	1.238	0.000	0.000	0.000	0.000
460	B	105	THR	0	-0.03	-0.029	14.598	0.350	0.350	0.000	0.000	0.000	0.000
461	B	106	LEU	0	0.029	0.009	13.746	-0.284	-0.284	0.000	0.000	0.000	0.000
462	B	107	LEU	0	0.047	0.03	9.766	0.960	0.960	0.000	0.000	0.000	0.000
463	B	108	HIS	0	0.021	0.039	12.798	-0.166	-0.166	0.000	0.000	0.000	0.000
464	B	109	LEU	0	-0.004	0.008	16.145	-0.631	-0.631	0.000	0.000	0.000	0.000
465	B	110	ALA	0	0.01	0.01	12.549	-0.999	-0.999	0.000	0.000	0.000	0.000
466	B	111	THR	0	-0.04	-0.025	12.011	0.101	0.101	0.000	0.000	0.000	0.000
467	B	112	TYR	0	-0.022	-0.016	14.926	-1.172	-1.172	0.000	0.000	0.000	0.000
468	B	113	THR	0	0.04	0.017	15.857	-1.680	-1.680	0.000	0.000	0.000	0.000
469	B	114	ALA	0	-0.009	-0.004	18.762	-0.360	-0.360	0.000	0.000	0.000	0.000
470	B	115	GLY	0	0.07	0.038	20.643	-0.735	-0.735	0.000	0.000	0.000	0.000
471	B	116	GLY	0	0.014	-0.01	23.694	-1.014	-1.014	0.000	0.000	0.000	0.000
472	B	117	LEU	0	-0.026	0.014	22.176	-0.719	-0.719	0.000	0.000	0.000	0.000
473	B	118	PRO	0	0.036	0.021	25.534	0.278	0.278	0.000	0.000	0.000	0.000
474	B	119	LEU	0	0.034	0.025	25.437	0.659	0.659	0.000	0.000	0.000	0.000
475	B	120	GLN	0	0.035	0.011	26.136	0.991	0.991	0.000	0.000	0.000	0.000
476	B	121	VAL	0	0.021	0.016	26.811	-0.035	-0.035	0.000	0.000	0.000	0.000
477	B	122	PRO	0	-0.018	-0.011	29.373	-0.198	-0.198	0.000	0.000	0.000	0.000
478	B	123	ASP	-1	-0.882	-0.944	33.120	17.354	17.354	0.000	0.000	0.000	0.000
479	B	124	GLU	-1	-0.911	-0.961	34.881	16.404	16.404	0.000	0.000	0.000	0.000
480	B	125	VAL	0	-0.081	-0.029	31.086	-0.080	-0.080	0.000	0.000	0.000	0.000
481	B	126	LYS	1	0.904	0.951	33.168	-17.310	-17.310	0.000	0.000	0.000	0.000
482	B	127	SER	0	-0.016	-0.029	32.274	0.577	0.577	0.000	0.000	0.000	0.000
483	B	128	SER	0	0.046	-0.001	30.623	0.367	0.367	0.000	0.000	0.000	0.000
484	B	129	SER	0	0.01	0.016	31.599	0.319	0.319	0.000	0.000	0.000	0.000
485	B	130	ASP	-1	-0.809	-0.879	33.974	17.086	17.086	0.000	0.000	0.000	0.000
486	B	131	LEU	0	0.003	-0.009	26.546	0.165	0.165	0.000	0.000	0.000	0.000
487	B	132	LEU	0	0.012	0.006	30.017	0.382	0.382	0.000	0.000	0.000	0.000
488	B	133	ARG	1	0.938	0.966	31.034	-16.124	-16.124	0.000	0.000	0.000	0.000
489	B	134	PHE	0	0.016	0.012	27.581	-0.049	-0.049	0.000	0.000	0.000	0.000
490	B	135	TYR	0	-0.007	-0.047	24.241	-0.038	-0.038	0.000	0.000	0.000	0.000
491	B	136	GLN	0	0.038	0.03	29.115	0.703	0.703	0.000	0.000	0.000	0.000
492	B	137	ASN	0	-0.081	-0.042	31.195	-0.430	-0.430	0.000	0.000	0.000	0.000
493	B	138	TRP	0	-0.005	0.017	24.553	-0.208	-0.208	0.000	0.000	0.000	0.000
494	B	139	GLN	0	0	-0.006	30.248	0.429	0.429	0.000	0.000	0.000	0.000
495	B	140	PRO	0	-0.036	-0.007	26.446	-0.076	-0.076	0.000	0.000	0.000	0.000
496	B	141	ALA	0	-0.007	0.007	27.866	-0.623	-0.623	0.000	0.000	0.000	0.000
497	B	142	TRP	0	-0.021	-0.021	25.137	-0.019	-0.019	0.000	0.000	0.000	0.000
498	B	143	ALA	0	0.029	0.021	24.299	0.196	0.196	0.000	0.000	0.000	0.000
499	B	144	PRO	0	0.045	0.013	20.097	0.434	0.434	0.000	0.000	0.000	0.000
500	B	145	GLY	0	-0.039	-0.018	17.707	0.056	0.056	0.000	0.000	0.000	0.000
501	B	146	THR	0	-0.043	-0.023	18.451	-0.124	-0.124	0.000	0.000	0.000	0.000
502	B	147	GLN	0	0.011	-0.005	21.181	-0.137	-0.137	0.000	0.000	0.000	0.000
503	B	148	ARG	1	0.873	0.953	17.451	-30.785	-30.785	0.000	0.000	0.000	0.000
504	B	149	LEU	0	-0.013	-0.015	20.712	-1.109	-1.109	0.000	0.000	0.000	0.000
505	B	150	TYR	0	-0.009	0.008	19.387	0.817	0.817	0.000	0.000	0.000	0.000
506	B	151	ALA	0	0.024	0.001	21.195	-1.204	-1.204	0.000	0.000	0.000	0.000
507	B	152	ASN	0	0.026	0.004	21.418	2.282	2.282	0.000	0.000	0.000	0.000
508	B	153	SER	0	-0.022	-0.016	22.529	0.838	0.838	0.000	0.000	0.000	0.000
509	B	154	SER	0	-0.007	0.005	18.891	-0.143	-0.143	0.000	0.000	0.000	0.000
510	B	155	ILE	0	0.024	0	14.712	0.477	0.477	0.000	0.000	0.000	0.000
511	B	156	GLY	0	0.033	0.011	18.165	0.863	0.863	0.000	0.000	0.000	0.000
512	B	157	LEU	0	-0.002	0.003	20.724	0.045	0.045	0.000	0.000	0.000	0.000
513	B	158	PHE	0	0.009	0.006	11.361	0.389	0.389	0.000	0.000	0.000	0.000
514	B	159	GLY	0	0.037	0.015	16.561	0.929	0.929	0.000	0.000	0.000	0.000
515	B	160	ALA	0	0.018	0.006	17.543	0.098	0.098	0.000	0.000	0.000	0.000
516	B	161	LEU	0	-0.057	-0.045	18.700	-0.510	-0.510	0.000	0.000	0.000	0.000
517	B	162	ALA	0	-0.011	0	14.343	0.204	0.204	0.000	0.000	0.000	0.000
518	B	163	VAL	0	0.021	0.011	16.130	1.115	1.115	0.000	0.000	0.000	0.000
519	B	164	LYS	1	0.923	0.988	18.278	-26.347	-26.347	0.000	0.000	0.000	0.000
520	B	165	PRO	0	0.001	-0.004	17.300	-1.268	-1.268	0.000	0.000	0.000	0.000
521	B	166	SER	0	-0.047	-0.025	18.010	-0.825	-0.825	0.000	0.000	0.000	0.000
522	B	167	GLY	0	0.004	0.008	19.683	-0.849	-0.849	0.000	0.000	0.000	0.000
523	B	168	LEU	0	-0.055	-0.014	19.791	-1.266	-1.266	0.000	0.000	0.000	0.000
524	B	169	SER	0	0.011	0.003	22.602	0.509	0.509	0.000	0.000	0.000	0.000
525	B	170	PHE	0	0.08	0.026	17.422	0.928	0.928	0.000	0.000	0.000	0.000
526	B	171	GLU	-1	-0.814	-0.912	20.734	23.972	23.972	0.000	0.000	0.000	0.000
527	B	172	GLN	0	0.012	0.001	22.482	0.639	0.639	0.000	0.000	0.000	0.000
528	B	173	ALA	0	0.022	0.031	18.032	0.692	0.692	0.000	0.000	0.000	0.000
529	B	174	MET	0	0.018	0.018	16.360	1.994	1.994	0.000	0.000	0.000	0.000
530	B	175	GLN	0	-0.02	-0.021	18.672	0.706	0.706	0.000	0.000	0.000	0.000
531	B	176	THR	0	-0.028	-0.026	20.392	0.730	0.730	0.000	0.000	0.000	0.000
532	B	177	ARG	1	0.736	0.841	14.921	-36.485	-36.485	0.000	0.000	0.000	0.000
533	B	178	VAL	0	0.015	0.007	13.678	2.617	2.617	0.000	0.000	0.000	0.000
534	B	179	PHE	0	-0.014	-0.022	16.153	-0.128	-0.128	0.000	0.000	0.000	0.000
535	B	180	GLN	0	0.038	0.016	19.527	0.051	0.051	0.000	0.000	0.000	0.000
536	B	181	PRO	0	-0.005	0.018	15.942	-0.852	-0.852	0.000	0.000	0.000	0.000
537	B	182	LEU	0	-0.009	0.003	13.919	0.307	0.307	0.000	0.000	0.000	0.000
538	B	183	LYS	1	0.874	0.928	18.011	-28.154	-28.154	0.000	0.000	0.000	0.000
539	B	184	LEU	0	-0.056	0	18.092	-0.809	-0.809	0.000	0.000	0.000	0.000
540	B	185	ASN	0	-0.007	-0.033	22.406	0.333	0.333	0.000	0.000	0.000	0.000
541	B	186	HIS	1	0.806	0.891	25.638	-22.140	-22.140	0.000	0.000	0.000	0.000
542	B	187	THR	0	0.009	-0.009	21.406	-0.163	-0.163	0.000	0.000	0.000	0.000
543	B	188	TRP	0	-0.003	-0.004	24.759	0.183	0.183	0.000	0.000	0.000	0.000
544	B	189	ILE	0	0.002	0.018	21.341	0.199	0.199	0.000	0.000	0.000	0.000
545	B	190	ASN	0	-0.05	-0.049	25.527	-1.036	-1.036	0.000	0.000	0.000	0.000
546	B	191	VAL	0	-0.021	-0.014	29.189	0.204	0.204	0.000	0.000	0.000	0.000
547	B	192	PRO	0	0.044	0.041	30.419	-0.600	-0.600	0.000	0.000	0.000	0.000
548	B	193	PRO	0	0.108	0.034	33.398	-0.073	-0.073	0.000	0.000	0.000	0.000
549	B	194	ALA	0	-0.054	-0.021	35.021	-0.242	-0.242	0.000	0.000	0.000	0.000
550	B	195	GLU	-1	-0.823	-0.907	31.201	19.618	19.618	0.000	0.000	0.000	0.000
551	B	196	GLU	-1	-0.904	-0.944	34.405	16.553	16.553	0.000	0.000	0.000	0.000
552	B	197	LYS	1	0.844	0.93	36.484	-17.100	-17.100	0.000	0.000	0.000	0.000
553	B	198	ASN	0	-0.057	-0.036	33.811	-0.673	-0.673	0.000	0.000	0.000	0.000
554	B	199	TYR	0	-0.048	-0.037	31.751	0.611	0.611	0.000	0.000	0.000	0.000
555	B	200	ALA	0	0.022	0.023	33.370	-0.537	-0.537	0.000	0.000	0.000	0.000
556	B	201	TRP	0	-0.021	0.005	34.674	0.367	0.367	0.000	0.000	0.000	0.000
557	B	202	GLY	0	0.029	0.01	34.795	0.244	0.244	0.000	0.000	0.000	0.000
558	B	203	TYR	0	-0.018	-0.008	35.467	-0.576	-0.576	0.000	0.000	0.000	0.000
559	B	204	ARG	1	0.916	0.959	36.217	-16.198	-16.198	0.000	0.000	0.000	0.000
560	B	205	GLU	-1	-0.931	-0.982	38.889	14.684	14.684	0.000	0.000	0.000	0.000
561	B	206	GLY	0	0.006	0.003	41.719	-0.360	-0.360	0.000	0.000	0.000	0.000
562	B	207	LYS	1	0.951	0.985	42.279	-14.467	-14.467	0.000	0.000	0.000	0.000
563	B	208	ALA	0	0.023	0.014	39.965	0.376	0.376	0.000	0.000	0.000	0.000
564	B	209	VAL	0	-0.053	-0.034	36.111	-0.150	-0.150	0.000	0.000	0.000	0.000
565	B	210	HIS	1	0.878	0.923	34.263	-17.308	-17.308	0.000	0.000	0.000	0.000
566	B	211	VAL	0	-0.04	-0.024	29.236	-0.312	-0.312	0.000	0.000	0.000	0.000
567	B	212	SER	0	0.003	0	32.445	-0.178	-0.178	0.000	0.000	0.000	0.000
568	B	213	PRO	0	0.016	0.006	31.657	0.486	0.486	0.000	0.000	0.000	0.000
569	B	214	GLY	0	-0.034	-0.015	30.557	-0.567	-0.567	0.000	0.000	0.000	0.000
570	B	215	ALA	0	0.021	0.014	29.048	0.501	0.501	0.000	0.000	0.000	0.000
571	B	216	LEU	0	-0.046	-0.019	23.300	0.311	0.311	0.000	0.000	0.000	0.000
572	B	217	ASP	-1	-0.799	-0.892	24.196	22.483	22.483	0.000	0.000	0.000	0.000
573	B	218	ALA	0	-0.025	-0.022	23.593	0.789	0.789	0.000	0.000	0.000	0.000
574	B	219	GLU	-1	-0.878	-0.942	20.029	27.030	27.030	0.000	0.000	0.000	0.000
575	B	220	ALA	0	-0.02	0.004	19.470	1.640	1.640	0.000	0.000	0.000	0.000
576	B	221	TYR	0	-0.105	-0.065	21.605	0.707	0.707	0.000	0.000	0.000	0.000
577	B	222	GLY	0	0.062	0.05	23.312	-0.910	-0.910	0.000	0.000	0.000	0.000
578	B	223	VAL	0	0.016	0.021	20.157	-0.612	-0.612	0.000	0.000	0.000	0.000
579	B	224	LYS	1	0.843	0.932	23.582	-22.447	-22.447	0.000	0.000	0.000	0.000
580	B	225	SER	0	0.006	-0.025	23.404	0.535	0.535	0.000	0.000	0.000	0.000
581	B	226	THR	0	0.063	0.049	25.504	-0.396	-0.396	0.000	0.000	0.000	0.000
582	B	227	ILE	0	0	-0.004	25.274	0.925	0.925	0.000	0.000	0.000	0.000
583	B	228	GLU	-1	-0.822	-0.893	24.723	22.109	22.109	0.000	0.000	0.000	0.000
584	B	229	ASP	-1	-0.762	-0.849	22.788	26.400	26.400	0.000	0.000	0.000	0.000
585	B	230	MET	0	0.008	0.002	19.701	1.910	1.910	0.000	0.000	0.000	0.000
586	B	231	ALA	0	0.004	0.01	19.954	1.514	1.514	0.000	0.000	0.000	0.000
587	B	232	ARG	1	0.965	0.994	18.394	-28.745	-28.745	0.000	0.000	0.000	0.000
588	B	233	TRP	0	-0.003	0.017	13.092	2.683	2.683	0.000	0.000	0.000	0.000
589	B	234	VAL	0	0.016	0.003	15.255	2.780	2.780	0.000	0.000	0.000	0.000
590	B	235	GLN	0	-0.045	-0.039	14.635	1.781	1.781	0.000	0.000	0.000	0.000
591	B	236	SER	0	-0.024	-0.023	13.230	1.532	1.532	0.000	0.000	0.000	0.000
592	B	237	ASN	0	-0.021	-0.027	10.662	6.871	6.871	0.000	0.000	0.000	0.000
593	B	238	LEU	0	-0.042	0.011	9.924	3.824	3.824	0.000	0.000	0.000	0.000
594	B	239	LYS	1	0.785	0.89	9.709	-34.959	-34.959	0.000	0.000	0.000	0.000
595	B	240	PRO	0	0.071	0.031	5.922	-1.618	-1.618	0.000	0.000	0.000	0.000
596	B	241	LEU	0	-0.045	-0.027	5.143	-0.710	-0.710	0.000	0.000	0.000	0.000
597	B	242	ASP	-1	-0.876	-0.935	8.561	38.289	38.289	0.000	0.000	0.000	0.000
598	B	243	ILE	0	-0.089	-0.028	10.437	-2.937	-2.937	0.000	0.000	0.000	0.000
599	B	244	ASN	0	0.009	0	11.135	1.715	1.715	0.000	0.000	0.000	0.000
600	B	245	GLU	-1	-0.898	-0.939	12.713	39.087	39.087	0.000	0.000	0.000	0.000
601	B	246	LYS	1	0.981	0.979	8.666	-52.558	-52.558	0.000	0.000	0.000	0.000
602	B	247	THR	0	-0.052	-0.052	7.510	5.456	5.456	0.000	0.000	0.000	0.000
603	B	248	LEU	0	0.049	0.039	7.980	4.778	4.778	0.000	0.000	0.000	0.000
604	B	249	GLN	0	-0.038	-0.017	5.801	7.233	7.233	0.000	0.000	0.000	0.000
607	B	252	ILE	0	-0.02	-0.019	6.168	0.168	0.168	0.000	0.000	0.000	0.000
611	B	256	GLN	0	-0.022	-0.032	5.799	-9.848	-9.848	0.000	0.000	0.000	0.000
614	B	259	TYR	0	0.01	-0.015	5.301	-0.934	-0.934	0.000	0.000	0.000	0.000
615	B	260	TRP	0	-0.01	-0.009	9.772	-3.339	-3.339	0.000	0.000	0.000	0.000
616	B	261	GLN	0	-0.007	-0.005	13.460	2.008	2.008	0.000	0.000	0.000	0.000
617	B	262	THR	0	0.009	0.002	16.102	-1.975	-1.975	0.000	0.000	0.000	0.000
618	B	263	GLY	0	-0.015	0.001	19.716	0.006	0.006	0.000	0.000	0.000	0.000
619	B	264	ASP	-1	-0.855	-0.904	19.346	28.804	28.804	0.000	0.000	0.000	0.000
620	B	265	MET	0	-0.016	0.005	16.084	0.858	0.858	0.000	0.000	0.000	0.000
621	B	266	TYR	0	-0.037	-0.042	12.037	0.747	0.747	0.000	0.000	0.000	0.000
622	B	267	GLN	0	-0.017	-0.006	13.187	-2.826	-2.826	0.000	0.000	0.000	0.000
623	B	268	GLY	0	0.082	0.048	9.391	2.933	2.933	0.000	0.000	0.000	0.000
624	B	269	LEU	0	-0.019	-0.007	7.312	-5.125	-5.125	0.000	0.000	0.000	0.000
625	B	270	GLY	0	0.028	0.005	10.364	0.513	0.513	0.000	0.000	0.000	0.000
626	B	271	TRP	0	-0.065	-0.037	10.039	-5.004	-5.004	0.000	0.000	0.000	0.000
627	B	272	GLU	-1	-0.935	-0.965	12.671	33.429	33.429	0.000	0.000	0.000	0.000
628	B	273	MET	0	-0.019	-0.021	9.408	-0.296	-0.296	0.000	0.000	0.000	0.000
629	B	274	LEU	0	0.018	0.023	13.802	-0.965	-0.965	0.000	0.000	0.000	0.000
630	B	275	ASP	-1	-0.782	-0.864	12.895	42.016	42.016	0.000	0.000	0.000	0.000
631	B	276	TRP	0	0.001	0.032	14.222	-2.035	-2.035	0.000	0.000	0.000	0.000
632	B	277	PRO	0	0.012	-0.02	15.648	0.693	0.693	0.000	0.000	0.000	0.000
633	B	278	VAL	0	0.007	0.006	17.960	0.363	0.363	0.000	0.000	0.000	0.000
634	B	279	ASN	0	-0.001	0	20.249	-1.330	-1.330	0.000	0.000	0.000	0.000
635	B	280	PRO	0	0.066	0.023	23.818	0.491	0.491	0.000	0.000	0.000	0.000
636	B	281	ASP	-1	-0.861	-0.941	25.450	20.417	20.417	0.000	0.000	0.000	0.000
637	B	282	SER	0	-0.087	-0.066	22.961	-0.491	-0.491	0.000	0.000	0.000	0.000
638	B	283	ILE	0	0.011	0.005	20.721	0.153	0.153	0.000	0.000	0.000	0.000
639	B	284	ILE	0	-0.011	-0.001	23.604	-0.056	-0.056	0.000	0.000	0.000	0.000
640	B	285	ASN	0	0.005	0.001	27.079	-0.647	-0.647	0.000	0.000	0.000	0.000
641	B	286	GLY	0	-0.001	0.01	24.666	-0.341	-0.341	0.000	0.000	0.000	0.000
642	B	287	SER	0	-0.066	-0.041	24.618	0.356	0.356	0.000	0.000	0.000	0.000
643	B	288	ASP	-1	-0.839	-0.916	25.518	19.234	19.234	0.000	0.000	0.000	0.000
644	B	289	ASN	0	0.008	-0.017	27.346	1.044	1.044	0.000	0.000	0.000	0.000
645	B	290	LYS	1	0.93	0.977	28.633	-17.941	-17.941	0.000	0.000	0.000	0.000
646	B	291	ILE	0	-0.066	-0.042	25.499	-0.205	-0.205	0.000	0.000	0.000	0.000
647	B	292	ALA	0	0.02	0.016	23.742	0.500	0.500	0.000	0.000	0.000	0.000
648	B	293	LEU	0	-0.067	-0.04	23.815	0.879	0.879	0.000	0.000	0.000	0.000
649	B	294	ALA	0	-0.031	-0.004	26.201	-0.485	-0.485	0.000	0.000	0.000	0.000
650	B	295	ALA	0	-0.001	0.003	25.074	0.878	0.878	0.000	0.000	0.000	0.000
651	B	296	ARG	1	0.905	0.956	22.638	-23.709	-23.709	0.000	0.000	0.000	0.000
652	B	297	PRO	0	0.037	0.03	22.346	0.850	0.850	0.000	0.000	0.000	0.000
653	B	298	VAL	0	-0.032	-0.016	17.171	0.683	0.683	0.000	0.000	0.000	0.000
654	B	299	LYS	1	0.937	0.98	16.246	-33.584	-33.584	0.000	0.000	0.000	0.000
655	B	300	ALA	0	0.035	0.007	13.493	1.579	1.579	0.000	0.000	0.000	0.000
656	B	301	ILE	0	-0.101	-0.03	9.676	-1.710	-1.710	0.000	0.000	0.000	0.000
657	B	302	THR	0	-0.02	0.014	9.785	3.178	3.178	0.000	0.000	0.000	0.000
658	B	303	PRO	0	-0.028	-0.03	5.878	-3.128	-3.128	0.000	0.000	0.000	0.000
665	B	310	ALA	0	0.042	0.041	8.200	-2.742	-2.742	0.000	0.000	0.000	0.000
666	B	311	SER	0	-0.008	-0.034	9.781	-0.846	-0.846	0.000	0.000	0.000	0.000
667	B	312	TRP	0	0.011	0.014	12.479	-0.708	-0.708	0.000	0.000	0.000	0.000
668	B	313	VAL	0	-0.02	-0.016	11.385	0.669	0.669	0.000	0.000	0.000	0.000
669	B	314	HIS	0	0.03	0.032	14.706	-2.933	-2.933	0.000	0.000	0.000	0.000
670	B	315	LYS	1	0.886	0.936	16.504	-29.336	-29.336	0.000	0.000	0.000	0.000
671	B	316	THR	0	0.006	0.028	18.691	-0.634	-0.634	0.000	0.000	0.000	0.000
672	B	317	GLY	0	0.012	-0.006	21.710	0.929	0.929	0.000	0.000	0.000	0.000
673	B	318	ALA	0	-0.028	0.003	23.873	-0.636	-0.636	0.000	0.000	0.000	0.000
674	B	319	THR	0	0.042	0.008	27.181	0.365	0.365	0.000	0.000	0.000	0.000
675	B	320	GLY	0	-0.005	-0.011	29.794	-0.274	-0.274	0.000	0.000	0.000	0.000
676	B	321	GLY	0	0.018	0.006	33.047	-0.484	-0.484	0.000	0.000	0.000	0.000
677	B	322	PHE	0	-0.01	0.019	29.595	-0.227	-0.227	0.000	0.000	0.000	0.000
678	B	323	GLY	0	0.007	-0.003	28.678	0.105	0.105	0.000	0.000	0.000	0.000
679	B	324	SER	0	-0.059	-0.021	24.551	0.137	0.137	0.000	0.000	0.000	0.000
680	B	325	TYR	0	0.006	-0.045	21.309	-0.079	-0.079	0.000	0.000	0.000	0.000
681	B	326	VAL	0	0.009	0.017	17.915	-0.477	-0.477	0.000	0.000	0.000	0.000
682	B	327	ALA	0	0.028	0.012	18.168	0.809	0.809	0.000	0.000	0.000	0.000
683	B	328	PHE	0	0.007	-0.014	11.298	-1.568	-1.568	0.000	0.000	0.000	0.000
684	B	329	ILE	0	0.048	0.03	14.226	1.435	1.435	0.000	0.000	0.000	0.000
685	B	330	PRO	0	0.007	-0.007	9.828	-1.273	-1.273	0.000	0.000	0.000	0.000
686	B	331	GLU	-1	-0.984	-1.005	11.283	34.685	34.685	0.000	0.000	0.000	0.000
687	B	332	LYS	1	0.859	0.934	12.308	-29.213	-29.213	0.000	0.000	0.000	0.000
688	B	333	GLU	-1	-0.913	-0.936	14.298	32.545	32.545	0.000	0.000	0.000	0.000
689	B	334	LEU	0	-0.014	0.005	15.950	-1.793	-1.793	0.000	0.000	0.000	0.000
690	B	335	GLY	0	0.04	0.002	17.140	2.002	2.002	0.000	0.000	0.000	0.000
691	B	336	ILE	0	-0.027	0.007	19.003	-1.601	-1.601	0.000	0.000	0.000	0.000
692	B	337	VAL	0	0.009	0.011	21.007	1.146	1.146	0.000	0.000	0.000	0.000
693	B	338	MET	0	-0.03	-0.007	23.300	-0.937	-0.937	0.000	0.000	0.000	0.000
694	B	339	LEU	0	0.003	0	24.435	0.486	0.486	0.000	0.000	0.000	0.000
695	B	340	ALA	0	0.048	0.024	28.104	-0.662	-0.662	0.000	0.000	0.000	0.000
696	B	341	ASN	0	-0.009	-0.009	31.223	0.429	0.429	0.000	0.000	0.000	0.000
697	B	342	LYS	1	0.941	0.947	33.167	-16.726	-16.726	0.000	0.000	0.000	0.000
698	B	343	ASN	0	-0.073	-0.01	31.106	0.781	0.781	0.000	0.000	0.000	0.000
699	B	344	TYR	0	0.029	0.011	30.031	-0.596	-0.596	0.000	0.000	0.000	0.000
700	B	345	PRO	0	0.046	0.007	31.221	0.752	0.752	0.000	0.000	0.000	0.000
701	B	346	ASN	0	0.018	0.002	26.567	0.104	0.104	0.000	0.000	0.000	0.000
702	B	347	PRO	0	0.045	0.027	28.142	0.361	0.361	0.000	0.000	0.000	0.000
703	B	348	ALA	0	0.03	0.023	29.647	0.103	0.103	0.000	0.000	0.000	0.000
704	B	349	ARG	1	0.8	0.887	26.334	-21.935	-21.935	0.000	0.000	0.000	0.000
705	B	350	VAL	0	-0.005	-0.005	24.094	0.381	0.381	0.000	0.000	0.000	0.000
706	B	351	ASP	-1	-0.865	-0.933	26.473	20.139	20.139	0.000	0.000	0.000	0.000
707	B	352	ALA	0	0	-0.002	28.907	-0.015	-0.015	0.000	0.000	0.000	0.000
708	B	353	ALA	0	0.02	-0.013	23.838	0.058	0.058	0.000	0.000	0.000	0.000
709	B	354	TRP	0	-0.007	0.006	21.878	0.945	0.945	0.000	0.000	0.000	0.000
710	B	355	GLN	0	-0.006	-0.003	25.392	0.052	0.052	0.000	0.000	0.000	0.000
711	B	356	ILE	0	-0.04	-0.017	25.715	-0.182	-0.182	0.000	0.000	0.000	0.000
712	B	357	LEU	0	-0.022	-0.025	20.047	-0.003	-0.003	0.000	0.000	0.000	0.000
713	B	358	ASN	0	-0.003	-0.002	23.235	0.837	0.837	0.000	0.000	0.000	0.000
714	B	359	ALA	0	-0.035	-0.008	24.621	-0.294	-0.294	0.000	0.000	0.000	0.000
715	B	360	LEU	0	-0.101	-0.056	24.188	-0.407	-0.407	0.000	0.000	0.000	0.000
716	B	361	GLN	-1	-0.841	-0.896	20.151	25.683	25.683	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #717(B:0:LIG)