FMO DATABASE

FMODB ID: 3LLQL

Calculation Name: 1L2S-A-Docking594-pose 5, C16382917:decoys:c1nc([n-]n1)S[C@H]\2CCCCCC/C2=N/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: 2026-10-02

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
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-17571608.100689
FMO2-HF: Nuclear repulsion	17297083.706147
FMO2-HF: Total energy	-274524.394542
FMO2-MP2: Total energy	-275339.96463

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.
-51.598	-20.181	32.306	-14.800	-48.918	0.017

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.
-51.598	-20.181	32.306	-14.8	-48.918	-0.017

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 : 0 / q_Mulliken : -0.016 / q_NPA : -0.01

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].
75	A	78	ILE	0	-0.049	-0.019	4.605	-0.641	-0.535	-0.001	-0.004	-0.102	0.000
82	A	85	LEU	0	0.025	0.01	2.814	0.058	0.503	0.077	-0.083	-0.439	-0.001
248	A	251	GLY	0	0.011	0.014	5.216	2.379	2.377	-0.001	-0.003	0.006	0.000
250	A	253	GLN	0	-0.027	-0.006	2.630	-3.810	-2.270	0.614	-0.531	-1.624	0.006
251	A	254	LEU	0	0.009	0.005	2.433	-1.254	2.406	2.157	-1.287	-4.530	0.005
252	A	255	ALA	0	0	0.005	4.047	-2.090	-1.824	0.002	-0.041	-0.227	0.000
254	A	257	SER	0	-0.018	-0.002	2.502	-4.902	-1.941	1.401	-1.459	-2.903	-0.011
255	A	258	ARG	1	0.733	0.837	4.885	-4.274	-4.153	-0.001	-0.020	-0.100	0.000
256	A	259	TYR	0	-0.009	-0.031	2.748	-2.473	-0.724	0.559	-0.504	-1.803	0.001
300	A	303	PRO	0	0.006	-0.013	3.974	-0.819	-0.385	0.005	-0.123	-0.316	0.001
301	A	304	PRO	0	0.058	0.002	2.730	-3.544	-0.283	2.049	-1.327	-3.984	0.014
302	A	305	THR	0	-0.049	-0.014	3.514	-0.679	1.422	0.781	-0.928	-1.953	-0.011
303	A	306	PRO	0	0.055	0.017	2.181	-3.526	-0.391	4.583	-1.606	-6.111	0.005
304	A	307	ALA	0	-0.001	0.016	3.445	-4.162	-3.504	0.075	0.281	-1.013	0.003
305	A	308	VAL	0	0.009	0.009	5.549	-0.765	-0.790	-0.001	-0.002	0.028	0.000
605	B	250	GLN	0	0.019	-0.001	2.313	-1.983	-0.580	1.776	-0.781	-2.398	0.000
606	B	251	GLY	0	0.013	0.007	4.154	-1.307	-1.045	0.002	-0.048	-0.216	0.000
608	B	253	GLN	0	-0.029	-0.007	2.238	-1.377	-0.668	1.647	-0.631	-1.724	-0.002
609	B	254	LEU	0	-0.003	-0.003	2.251	-3.532	-2.205	4.487	-0.982	-4.832	-0.005
610	B	255	ALA	0	0.009	0.008	3.584	-0.186	-0.021	0.017	0.063	-0.244	0.000
612	B	257	SER	0	-0.026	-0.012	2.830	-2.704	-1.232	0.827	-0.779	-1.519	-0.010
613	B	258	ARG	1	0.759	0.849	4.912	3.311	3.433	-0.001	-0.007	-0.114	0.000
614	B	259	TYR	0	-0.017	-0.03	4.747	-1.618	-1.332	-0.001	-0.005	-0.279	0.000
658	B	303	PRO	0	-0.008	-0.015	2.148	0.092	0.823	2.808	-1.044	-2.495	0.011
659	B	304	PRO	0	0.055	0.002	2.388	-5.501	-2.453	1.145	-1.153	-3.040	0.002
660	B	305	THR	0	-0.049	-0.011	2.223	-12.036	-10.289	2.801	-1.991	-2.557	-0.029
661	B	306	PRO	0	0.045	0.019	2.122	-0.818	0.034	4.405	-1.493	-3.764	0.005
662	B	307	ALA	0	0.004	0.012	2.949	2.058	0.892	0.095	1.690	-0.619	-0.001
663	B	308	VAL	0	0.017	0.016	5.112	0.313	0.362	-0.001	-0.002	-0.046	0.000
1	A	4	ALA	1	0.85	0.916	32.791	-0.459	-0.459	0.000	0.000	0.000	0.000
2	A	5	PRO	0	0.098	0.049	30.667	-0.029	-0.029	0.000	0.000	0.000	0.000
3	A	6	GLN	0	0.087	0.046	33.838	0.011	0.011	0.000	0.000	0.000	0.000
4	A	7	GLN	0	0.031	0.027	30.780	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.02	0.011	28.212	0.001	0.001	0.000	0.000	0.000	0.000
6	A	9	ASN	0	-0.009	-0.014	31.654	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.852	-0.932	34.650	0.350	0.350	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.013	0.019	30.387	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.014	0.021	29.785	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	13	HIS	0	-0.019	-0.008	32.425	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.884	0.935	36.019	-0.367	-0.367	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.007	0.009	31.204	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.024	-0.033	30.223	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.032	-0.011	34.369	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.025	0.007	37.103	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.013	0.027	31.745	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.015	-0.021	35.426	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.948	-0.964	37.599	0.212	0.212	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.004	0	38.485	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.055	-0.035	34.923	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.964	0.985	38.280	-0.198	-0.198	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.04	-0.016	33.673	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	26	PRO	0	-0.006	0.001	37.320	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.054	0.029	36.756	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.056	-0.03	30.339	0.005	0.005	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.034	0.018	29.972	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.009	-0.009	27.536	0.024	0.024	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.013	0.009	24.857	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.007	0.004	24.588	0.041	0.041	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.051	-0.024	19.716	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	34	TYR	0	0.037	0.004	22.363	0.038	0.038	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.012	0.006	22.044	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.062	0.033	20.100	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.903	0.961	21.033	-0.641	-0.641	0.000	0.000	0.000	0.000
35	A	38	PRO	0	-0.001	0.016	23.949	0.014	0.014	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.041	-0.026	25.410	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	40	TYR	0	0.021	0.005	26.191	0.044	0.044	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.018	0.015	29.920	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.012	0.007	32.081	0.019	0.019	0.000	0.000	0.000	0.000
40	A	43	TRP	0	0.024	0.001	32.190	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.015	0.01	37.113	0.003	0.003	0.000	0.000	0.000	0.000
42	A	45	TYR	0	-0.021	-0.011	39.574	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.037	0.027	36.907	0.008	0.008	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.851	-0.941	37.958	0.168	0.168	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.018	0.001	41.222	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.003	0.007	43.886	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.921	0.956	44.027	-0.154	-0.154	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.948	0.982	45.199	-0.149	-0.149	0.000	0.000	0.000	0.000
49	A	52	GLN	0	-0.013	-0.003	41.015	0.008	0.008	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.045	0.017	40.189	0.005	0.005	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.027	-0.009	33.933	0.004	0.004	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.023	0.004	35.229	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.054	-0.053	31.113	0.008	0.008	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.024	-0.032	30.578	0.008	0.008	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.011	0.016	32.587	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.028	-0.011	28.906	0.037	0.037	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.008	-0.012	28.441	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.744	-0.838	27.964	0.251	0.251	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.006	-0.004	21.818	0.016	0.016	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.062	0.034	24.360	0.025	0.025	0.000	0.000	0.000	0.000
61	A	64	SER	0	0.008	0	20.758	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.041	0.047	19.095	0.041	0.041	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.025	0.005	18.704	0.107	0.107	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.786	0.874	16.113	-0.273	-0.273	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.038	-0.015	14.268	0.018	0.018	0.000	0.000	0.000	0.000
66	A	69	PHE	0	0.048	0.014	13.774	0.179	0.179	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.025	-0.029	14.193	0.027	0.027	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.015	-0.001	11.136	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0	0.005	10.092	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.004	0.008	11.292	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.004	-0.001	10.386	-0.207	-0.207	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.012	-0.007	7.286	-0.545	-0.545	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.746	-0.862	8.287	0.165	0.165	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.024	0.011	10.770	-0.233	-0.233	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.053	-0.012	6.683	-0.299	-0.299	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.805	0.883	7.590	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.035	-0.003	9.904	0.036	0.036	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.797	-0.859	11.149	-0.527	-0.527	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.029	0.002	9.002	0.024	0.024	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.903	0.939	7.028	3.089	3.089	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.018	0.016	6.411	1.031	1.031	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.833	-0.891	8.139	-2.014	-2.014	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.015	-0.004	11.312	0.071	0.071	0.000	0.000	0.000	0.000
86	A	89	THR	0	0.023	-0.008	14.314	0.038	0.038	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.007	-0.013	15.672	0.018	0.018	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.876	0.968	13.640	1.893	1.893	0.000	0.000	0.000	0.000
89	A	92	TYR	0	0.002	-0.036	12.445	0.140	0.140	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.031	-0.021	17.841	0.122	0.122	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.051	0.029	20.731	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.884	-0.952	23.018	-0.505	-0.505	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.078	-0.014	19.986	0.040	0.040	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.021	-0.012	22.987	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.032	0.004	25.574	0.002	0.002	0.000	0.000	0.000	0.000
96	A	99	LYS	1	1.01	0.979	24.093	0.340	0.340	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.036	-0.019	23.236	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	101	TRP	0	0.029	-0.01	17.703	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.049	-0.007	18.696	-0.161	-0.161	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0	-0.002	16.077	0.044	0.044	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.024	0.011	15.067	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.02	-0.022	10.405	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.03	0.008	9.389	0.233	0.233	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.034	0.021	5.551	0.227	0.227	0.000	0.000	0.000	0.000
105	A	108	HIS	0	0.023	0.041	8.368	0.442	0.442	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.017	0.007	11.874	0.280	0.280	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.024	0.015	9.088	0.274	0.274	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.053	-0.033	8.778	0.320	0.320	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.016	-0.012	11.733	0.104	0.104	0.000	0.000	0.000	0.000
110	A	113	THR	0	0.044	0.023	12.178	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.004	-0.003	15.032	-0.104	-0.104	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.07	0.037	16.444	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.022	-0.004	19.660	0.031	0.031	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.031	0.008	17.900	0.022	0.022	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.034	0.02	21.533	0.043	0.043	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.062	0.036	22.975	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	120	GLN	0	0.017	-0.001	23.584	0.008	0.008	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.024	0.02	23.945	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.031	-0.019	26.381	0.023	0.023	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.878	-0.937	30.144	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.86	-0.923	32.402	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.085	-0.039	28.033	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.871	0.934	31.124	0.087	0.087	0.000	0.000	0.000	0.000
124	A	127	SER	0	0.008	-0.023	31.422	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	SER	0	0.054	0.007	28.395	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	SER	0	0.028	0.019	28.605	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.818	-0.873	30.729	-0.163	-0.163	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.008	0.011	23.559	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.001	-0.001	25.723	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.868	0.914	27.021	0.166	0.166	0.000	0.000	0.000	0.000
131	A	134	PHE	0	0	0.005	23.822	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	135	TYR	0	-0.005	-0.039	20.682	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	GLN	0	0.042	0.03	24.603	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.067	-0.041	26.622	0.003	0.003	0.000	0.000	0.000	0.000
135	A	138	TRP	0	0.001	0.022	20.013	0.011	0.011	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.025	-0.018	25.732	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.019	0.007	22.016	0.028	0.028	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.008	0.01	23.913	0.016	0.016	0.000	0.000	0.000	0.000
139	A	142	TRP	0	-0.029	-0.026	20.940	0.018	0.018	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.039	0.025	19.890	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	144	PRO	0	0.04	0.018	15.394	0.055	0.055	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.043	-0.034	14.039	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.043	-0.022	14.713	0.090	0.090	0.000	0.000	0.000	0.000
144	A	147	GLN	0	0	-0.011	17.847	0.135	0.135	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.828	0.931	15.627	-0.470	-0.470	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.006	-0.004	17.741	0.052	0.052	0.000	0.000	0.000	0.000
147	A	150	TYR	0	-0.018	0	18.375	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.027	0.007	18.737	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.028	0.002	18.788	0.026	0.026	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.025	-0.017	20.022	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.006	0.004	15.261	-0.086	-0.086	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.017	-0.003	13.399	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.039	0.016	15.543	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.001	0.007	17.271	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	158	PHE	0	-0.008	-0.005	8.967	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.025	0.008	14.083	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.028	0.011	15.530	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.061	-0.039	15.108	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.016	-0.007	12.288	-0.085	-0.085	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.025	0.011	13.688	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.898	0.966	16.697	0.631	0.631	0.000	0.000	0.000	0.000
162	A	165	PRO	0	-0.026	-0.01	14.824	0.060	0.060	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.044	-0.021	17.612	0.080	0.080	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.009	0.013	19.197	0.053	0.053	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.06	-0.019	20.237	0.058	0.058	0.000	0.000	0.000	0.000
166	A	169	SER	0	0.032	0.013	21.458	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	170	PHE	0	0.072	0.023	16.490	0.030	0.030	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.849	-0.925	20.739	0.181	0.181	0.000	0.000	0.000	0.000
169	A	172	GLN	0	0.019	0.004	23.218	0.047	0.047	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.021	0.036	18.308	0.043	0.043	0.000	0.000	0.000	0.000
171	A	174	MET	0	0.022	0.025	16.935	0.119	0.119	0.000	0.000	0.000	0.000
172	A	175	GLN	0	0.004	-0.003	19.858	0.100	0.100	0.000	0.000	0.000	0.000
173	A	176	THR	0	-0.011	-0.023	21.627	0.047	0.047	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.74	0.833	15.605	0.232	0.232	0.000	0.000	0.000	0.000
175	A	178	VAL	0	0.009	0.004	14.754	0.156	0.156	0.000	0.000	0.000	0.000
176	A	179	PHE	0	-0.039	-0.034	17.239	0.062	0.062	0.000	0.000	0.000	0.000
177	A	180	GLN	0	0.014	0.003	20.515	0.021	0.021	0.000	0.000	0.000	0.000
178	A	181	PRO	0	-0.024	0.001	17.380	0.014	0.014	0.000	0.000	0.000	0.000
179	A	182	LEU	0	0.009	0.012	14.820	0.062	0.062	0.000	0.000	0.000	0.000
180	A	183	LYS	1	0.886	0.954	18.996	-0.540	-0.540	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.034	0.008	18.587	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.01	-0.032	22.944	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	186	HIS	1	0.847	0.932	26.096	-0.430	-0.430	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.041	0.011	21.893	0.028	0.028	0.000	0.000	0.000	0.000
185	A	188	TRP	0	-0.008	-0.013	25.254	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	189	ILE	0	0.001	0.016	21.996	0.026	0.026	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.013	-0.027	26.100	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.016	-0.009	29.803	0.014	0.014	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.046	0.041	31.210	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	193	PRO	0	0.084	0.014	34.256	0.012	0.012	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.026	-0.004	35.658	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.9	-0.975	32.055	0.290	0.290	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.866	-0.928	35.277	0.186	0.186	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.857	0.94	37.045	-0.225	-0.225	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.052	-0.033	34.191	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.084	-0.052	32.408	0.025	0.025	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.015	0.024	33.995	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	201	TRP	0	-0.026	0.002	35.395	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.034	0.013	35.337	0.018	0.018	0.000	0.000	0.000	0.000
200	A	203	TYR	0	-0.02	-0.013	35.998	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.959	0.97	36.756	-0.125	-0.125	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.93	-0.971	39.145	0.144	0.144	0.000	0.000	0.000	0.000
203	A	206	GLY	0	-0.013	0.002	42.041	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.951	0.984	42.449	-0.105	-0.105	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.005	0.005	40.588	0.009	0.009	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.069	-0.045	36.457	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	210	HIS	1	0.887	0.933	34.771	-0.176	-0.176	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.04	-0.025	28.942	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.024	-0.008	32.373	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.012	-0.003	30.784	0.006	0.006	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.017	0.017	29.122	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	215	ALA	0	-0.001	-0.003	26.576	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.04	-0.018	20.742	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.816	-0.899	22.602	0.083	0.083	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.013	-0.021	23.144	0.057	0.057	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.865	-0.936	18.315	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	220	ALA	0	-0.031	0	18.435	0.057	0.057	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.102	-0.06	20.498	0.072	0.072	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.068	0.054	22.992	0.003	0.003	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.009	0.015	20.958	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	224	LYS	1	0.845	0.935	24.400	-0.222	-0.222	0.000	0.000	0.000	0.000
222	A	225	SER	0	0.008	-0.021	23.947	0.020	0.020	0.000	0.000	0.000	0.000
223	A	226	THR	0	0.06	0.049	26.111	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.009	-0.003	25.653	0.050	0.050	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.815	-0.9	25.320	0.516	0.516	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.786	-0.866	23.263	0.628	0.628	0.000	0.000	0.000	0.000
227	A	230	MET	0	0.004	-0.004	20.032	0.100	0.100	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.011	0.012	20.364	0.120	0.120	0.000	0.000	0.000	0.000
229	A	232	ARG	1	0.922	0.957	19.884	-0.736	-0.736	0.000	0.000	0.000	0.000
230	A	233	TRP	0	0.011	0.012	13.822	0.216	0.216	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.018	0.001	15.741	0.245	0.245	0.000	0.000	0.000	0.000
232	A	235	GLN	0	-0.046	-0.037	15.586	0.183	0.183	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.032	-0.022	14.209	0.115	0.115	0.000	0.000	0.000	0.000
234	A	237	ASN	0	-0.026	-0.032	11.225	0.682	0.682	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.036	0.019	10.903	0.556	0.556	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.792	0.889	12.160	-1.165	-1.165	0.000	0.000	0.000	0.000
237	A	240	PRO	0	0.065	0.025	7.718	-0.245	-0.245	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.044	-0.032	7.377	-0.204	-0.204	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.814	-0.885	10.978	1.159	1.159	0.000	0.000	0.000	0.000
240	A	243	ILE	0	-0.09	-0.028	11.523	-0.213	-0.213	0.000	0.000	0.000	0.000
241	A	244	ASN	0	0.028	0.007	12.923	0.057	0.057	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.901	-0.944	14.186	0.764	0.764	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.993	0.988	10.282	0.200	0.200	0.000	0.000	0.000	0.000
244	A	247	THR	0	-0.066	-0.06	8.978	0.345	0.345	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.055	0.039	9.481	0.270	0.270	0.000	0.000	0.000	0.000
246	A	249	GLN	0	-0.035	-0.008	7.542	0.569	0.569	0.000	0.000	0.000	0.000
247	A	250	GLN	0	0.015	-0.014	4.878	0.852	0.852	0.000	0.000	0.000	0.000
249	A	252	ILE	0	-0.001	-0.007	7.263	0.378	0.378	0.000	0.000	0.000	0.000
253	A	256	GLN	0	0.004	-0.015	5.922	-1.260	-1.260	0.000	0.000	0.000	0.000
257	A	260	TRP	0	-0.012	-0.005	7.566	-0.491	-0.491	0.000	0.000	0.000	0.000
258	A	261	GLN	0	0.005	0	11.335	0.300	0.300	0.000	0.000	0.000	0.000
259	A	262	THR	0	-0.027	-0.01	14.263	-0.167	-0.167	0.000	0.000	0.000	0.000
260	A	263	GLY	0	0.021	0.016	17.839	0.064	0.064	0.000	0.000	0.000	0.000
261	A	264	ASP	-1	-0.845	-0.924	18.461	0.649	0.649	0.000	0.000	0.000	0.000
262	A	265	MET	0	-0.1	-0.03	15.958	0.132	0.132	0.000	0.000	0.000	0.000
263	A	266	TYR	0	-0.02	-0.035	11.029	-0.080	-0.080	0.000	0.000	0.000	0.000
264	A	267	GLN	0	0.017	0.005	11.298	0.003	0.003	0.000	0.000	0.000	0.000
265	A	268	GLY	0	0.056	0.032	8.338	0.123	0.123	0.000	0.000	0.000	0.000
266	A	269	LEU	0	-0.028	-0.01	5.543	-0.761	-0.761	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.03	0.008	9.587	0.294	0.294	0.000	0.000	0.000	0.000
268	A	271	TRP	0	-0.054	-0.034	10.384	-0.301	-0.301	0.000	0.000	0.000	0.000
269	A	272	GLU	-1	-0.934	-0.965	12.334	0.694	0.694	0.000	0.000	0.000	0.000
270	A	273	MET	0	-0.014	-0.019	9.132	0.141	0.141	0.000	0.000	0.000	0.000
271	A	274	LEU	0	0.025	0.023	13.672	-0.174	-0.174	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.788	-0.87	14.231	1.854	1.854	0.000	0.000	0.000	0.000
273	A	276	TRP	0	0.006	0.03	16.261	-0.128	-0.128	0.000	0.000	0.000	0.000
274	A	277	PRO	0	0.016	-0.01	18.137	0.042	0.042	0.000	0.000	0.000	0.000
275	A	278	VAL	0	0.006	0.002	19.207	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	ASN	0	0.018	0.009	21.715	-0.053	-0.053	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.072	0.034	24.697	0.021	0.021	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.832	-0.927	26.191	0.427	0.427	0.000	0.000	0.000	0.000
279	A	282	SER	0	-0.082	-0.041	22.871	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.017	-0.004	20.672	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	284	ILE	0	-0.016	-0.007	23.384	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	285	ASN	0	-0.014	-0.008	26.830	-0.043	-0.043	0.000	0.000	0.000	0.000
283	A	286	GLY	0	0	0.012	23.967	-0.036	-0.036	0.000	0.000	0.000	0.000
284	A	287	SER	0	-0.088	-0.048	23.735	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.843	-0.918	24.668	0.260	0.260	0.000	0.000	0.000	0.000
286	A	289	ASN	0	-0.013	-0.022	26.499	0.011	0.011	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.938	0.962	27.504	-0.208	-0.208	0.000	0.000	0.000	0.000
288	A	291	ILE	0	0	0.004	24.258	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	292	ALA	0	0.001	0.001	22.244	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	293	LEU	0	-0.058	-0.04	21.708	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	294	ALA	0	-0.013	0.014	24.008	-0.048	-0.048	0.000	0.000	0.000	0.000
292	A	295	ALA	0	-0.006	0.004	22.501	0.006	0.006	0.000	0.000	0.000	0.000
293	A	296	ARG	1	0.952	0.975	19.578	-0.353	-0.353	0.000	0.000	0.000	0.000
294	A	297	PRO	0	0.039	0.022	19.769	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.045	-0.023	14.818	0.093	0.093	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.964	0.997	14.128	-0.358	-0.358	0.000	0.000	0.000	0.000
297	A	300	ALA	0	0.033	0.006	10.509	0.131	0.131	0.000	0.000	0.000	0.000
298	A	301	ILE	0	-0.093	-0.025	7.741	0.061	0.061	0.000	0.000	0.000	0.000
299	A	302	THR	0	-0.032	0.002	7.279	-0.235	-0.235	0.000	0.000	0.000	0.000
306	A	309	ARG	1	0.97	0.991	9.047	-2.721	-2.721	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.06	0.054	11.246	-0.192	-0.192	0.000	0.000	0.000	0.000
308	A	311	SER	0	-0.015	-0.035	11.302	-0.129	-0.129	0.000	0.000	0.000	0.000
309	A	312	TRP	0	0.012	0.013	13.990	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	313	VAL	0	-0.022	-0.019	11.464	0.009	0.009	0.000	0.000	0.000	0.000
311	A	314	HIS	0	0.04	0.041	14.405	-0.194	-0.194	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.867	0.927	16.393	-0.644	-0.644	0.000	0.000	0.000	0.000
313	A	316	THR	0	0.006	0.03	18.702	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	317	GLY	0	0.002	-0.012	21.928	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	318	ALA	0	-0.024	0.009	24.197	0.000	0.000	0.000	0.000	0.000	0.000
316	A	319	THR	0	0.024	-0.005	27.204	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.002	-0.005	29.899	0.003	0.003	0.000	0.000	0.000	0.000
318	A	321	GLY	0	0.004	-0.004	33.313	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	322	PHE	0	-0.003	0.026	29.995	0.007	0.007	0.000	0.000	0.000	0.000
320	A	323	GLY	0	0.01	0	28.936	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	324	SER	0	-0.053	-0.018	24.834	0.024	0.024	0.000	0.000	0.000	0.000
322	A	325	TYR	0	0.004	-0.044	21.051	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	326	VAL	0	0.013	0.018	17.892	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	327	ALA	0	0.027	0.007	18.048	0.033	0.033	0.000	0.000	0.000	0.000
325	A	328	PHE	0	0.004	-0.014	11.855	-0.119	-0.119	0.000	0.000	0.000	0.000
326	A	329	ILE	0	0.044	0.03	15.559	0.140	0.140	0.000	0.000	0.000	0.000
327	A	330	PRO	0	-0.001	-0.015	11.165	-0.139	-0.139	0.000	0.000	0.000	0.000
328	A	331	GLU	-1	-0.98	-1	13.825	1.329	1.329	0.000	0.000	0.000	0.000
329	A	332	LYS	1	0.929	0.98	15.617	-1.163	-1.163	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.951	-0.963	16.065	1.509	1.509	0.000	0.000	0.000	0.000
331	A	334	LEU	0	-0.018	-0.001	18.299	-0.134	-0.134	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.04	0.002	18.556	0.161	0.161	0.000	0.000	0.000	0.000
333	A	336	ILE	0	-0.016	0.006	20.075	-0.114	-0.114	0.000	0.000	0.000	0.000
334	A	337	VAL	0	-0.005	0.003	21.220	0.067	0.067	0.000	0.000	0.000	0.000
335	A	338	MET	0	-0.026	-0.003	23.551	-0.045	-0.045	0.000	0.000	0.000	0.000
336	A	339	LEU	0	-0.007	-0.009	24.711	0.007	0.007	0.000	0.000	0.000	0.000
337	A	340	ALA	0	0.053	0.027	28.296	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	341	ASN	0	-0.009	-0.011	31.465	0.009	0.009	0.000	0.000	0.000	0.000
339	A	342	LYS	1	0.949	0.956	33.409	-0.260	-0.260	0.000	0.000	0.000	0.000
340	A	343	ASN	0	-0.057	-0.009	31.115	0.050	0.050	0.000	0.000	0.000	0.000
341	A	344	TYR	0	0.028	0.015	29.966	-0.020	-0.020	0.000	0.000	0.000	0.000
342	A	345	PRO	0	0.051	0.007	31.280	0.023	0.023	0.000	0.000	0.000	0.000
343	A	346	ASN	0	0.021	0	26.084	0.023	0.023	0.000	0.000	0.000	0.000
344	A	347	PRO	0	0.039	0.025	27.917	0.038	0.038	0.000	0.000	0.000	0.000
345	A	348	ALA	0	0.052	0.035	29.383	0.020	0.020	0.000	0.000	0.000	0.000
346	A	349	ARG	1	0.78	0.886	26.389	-0.422	-0.422	0.000	0.000	0.000	0.000
347	A	350	VAL	0	-0.009	-0.009	23.867	0.036	0.036	0.000	0.000	0.000	0.000
348	A	351	ASP	-1	-0.889	-0.945	26.134	0.487	0.487	0.000	0.000	0.000	0.000
349	A	352	ALA	0	0.028	0.013	29.061	0.014	0.014	0.000	0.000	0.000	0.000
350	A	353	ALA	0	0.01	-0.018	24.078	0.018	0.018	0.000	0.000	0.000	0.000
351	A	354	TRP	0	-0.004	-0.001	23.718	0.029	0.029	0.000	0.000	0.000	0.000
352	A	355	GLN	0	-0.001	0.004	25.981	0.014	0.014	0.000	0.000	0.000	0.000
353	A	356	ILE	0	-0.031	-0.019	26.748	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	357	LEU	0	-0.026	-0.027	21.101	0.009	0.009	0.000	0.000	0.000	0.000
355	A	358	ASN	0	-0.025	-0.01	25.017	0.048	0.048	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.018	-0.006	26.556	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	360	LEU	0	-0.097	-0.05	26.023	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	361	GLN	-1	-0.911	-0.944	22.607	0.824	0.824	0.000	0.000	0.000	0.000
359	B	4	ALA	1	0.846	0.92	31.817	0.119	0.119	0.000	0.000	0.000	0.000
360	B	5	PRO	0	0.097	0.05	30.728	0.004	0.004	0.000	0.000	0.000	0.000
361	B	6	GLN	0	0.052	0.023	33.782	-0.015	-0.015	0.000	0.000	0.000	0.000
362	B	7	GLN	0	0.057	0.034	29.756	0.010	0.010	0.000	0.000	0.000	0.000
363	B	8	ILE	0	0.019	0.015	28.105	-0.009	-0.009	0.000	0.000	0.000	0.000
364	B	9	ASN	0	-0.014	-0.025	31.556	-0.003	-0.003	0.000	0.000	0.000	0.000
365	B	10	ASP	-1	-0.922	-0.956	34.651	-0.192	-0.192	0.000	0.000	0.000	0.000
366	B	11	ILE	0	0.038	0.02	30.470	0.000	0.000	0.000	0.000	0.000	0.000
367	B	12	VAL	0	0.004	0.02	30.135	-0.011	-0.011	0.000	0.000	0.000	0.000
368	B	13	HIS	0	0.003	0.026	32.782	-0.007	-0.007	0.000	0.000	0.000	0.000
369	B	14	ARG	1	0.958	0.97	35.475	0.213	0.213	0.000	0.000	0.000	0.000
370	B	15	THR	0	-0.03	-0.012	31.288	-0.007	-0.007	0.000	0.000	0.000	0.000
371	B	16	ILE	0	-0.023	-0.036	30.124	-0.007	-0.007	0.000	0.000	0.000	0.000
372	B	17	THR	0	0	-0.004	34.230	0.004	0.004	0.000	0.000	0.000	0.000
373	B	18	PRO	0	0.049	0.025	37.165	0.006	0.006	0.000	0.000	0.000	0.000
374	B	19	LEU	0	0.009	0.027	31.990	0.000	0.000	0.000	0.000	0.000	0.000
375	B	20	ILE	0	-0.003	-0.016	35.297	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	21	GLU	-1	-0.935	-0.961	37.668	-0.147	-0.147	0.000	0.000	0.000	0.000
377	B	22	GLN	0	-0.056	-0.028	37.399	0.008	0.008	0.000	0.000	0.000	0.000
378	B	23	GLN	0	-0.047	-0.018	35.226	-0.009	-0.009	0.000	0.000	0.000	0.000
379	B	24	LYS	1	0.956	0.982	38.607	0.159	0.159	0.000	0.000	0.000	0.000
380	B	25	ILE	0	-0.041	-0.021	34.054	0.003	0.003	0.000	0.000	0.000	0.000
381	B	26	PRO	0	-0.007	-0.001	37.691	0.006	0.006	0.000	0.000	0.000	0.000
382	B	27	GLY	0	0.059	0.038	36.898	0.011	0.011	0.000	0.000	0.000	0.000
383	B	28	MET	0	-0.055	-0.032	30.597	-0.013	-0.013	0.000	0.000	0.000	0.000
384	B	29	ALA	0	0.022	0.012	30.020	0.016	0.016	0.000	0.000	0.000	0.000
385	B	30	VAL	0	-0.004	-0.007	27.710	-0.022	-0.022	0.000	0.000	0.000	0.000
386	B	31	ALA	0	0.016	0.009	24.814	0.026	0.026	0.000	0.000	0.000	0.000
387	B	32	VAL	0	-0.008	-0.005	24.775	-0.031	-0.031	0.000	0.000	0.000	0.000
388	B	33	ILE	0	-0.053	-0.034	19.595	0.033	0.033	0.000	0.000	0.000	0.000
389	B	34	TYR	0	0.039	-0.001	22.503	-0.025	-0.025	0.000	0.000	0.000	0.000
390	B	35	GLN	0	0.037	0.024	21.995	0.056	0.056	0.000	0.000	0.000	0.000
391	B	36	GLY	0	0.043	0.022	19.851	0.037	0.037	0.000	0.000	0.000	0.000
392	B	37	LYS	1	0.914	0.963	20.752	0.095	0.095	0.000	0.000	0.000	0.000
393	B	38	PRO	0	-0.001	0.014	23.490	-0.029	-0.029	0.000	0.000	0.000	0.000
394	B	39	TYR	0	-0.025	-0.014	25.145	0.035	0.035	0.000	0.000	0.000	0.000
395	B	40	TYR	0	0.031	0.008	25.744	-0.027	-0.027	0.000	0.000	0.000	0.000
396	B	41	PHE	0	0.003	0.006	29.663	0.010	0.010	0.000	0.000	0.000	0.000
397	B	42	THR	0	0.005	-0.001	32.125	-0.006	-0.006	0.000	0.000	0.000	0.000
398	B	43	TRP	0	-0.001	-0.013	32.369	0.003	0.003	0.000	0.000	0.000	0.000
399	B	44	GLY	0	0.031	0.014	37.182	-0.003	-0.003	0.000	0.000	0.000	0.000
400	B	45	TYR	0	-0.014	-0.015	39.536	0.007	0.007	0.000	0.000	0.000	0.000
401	B	46	ALA	0	0.037	0.022	36.749	-0.011	-0.011	0.000	0.000	0.000	0.000
402	B	47	ASP	-1	-0.835	-0.929	37.862	-0.080	-0.080	0.000	0.000	0.000	0.000
403	B	48	ILE	0	0.01	-0.01	41.104	0.005	0.005	0.000	0.000	0.000	0.000
404	B	49	ALA	0	-0.015	0.004	43.762	0.004	0.004	0.000	0.000	0.000	0.000
405	B	50	LYS	1	0.915	0.956	43.540	0.056	0.056	0.000	0.000	0.000	0.000
406	B	51	LYS	1	0.936	0.978	44.610	0.076	0.076	0.000	0.000	0.000	0.000
407	B	52	GLN	0	0.011	0.017	40.740	0.001	0.001	0.000	0.000	0.000	0.000
408	B	53	PRO	0	0.01	-0.003	39.880	-0.009	-0.009	0.000	0.000	0.000	0.000
409	B	54	VAL	0	-0.013	0.004	33.811	0.004	0.004	0.000	0.000	0.000	0.000
410	B	55	THR	0	0	-0.007	34.862	0.006	0.006	0.000	0.000	0.000	0.000
411	B	56	GLN	0	-0.064	-0.063	30.731	-0.013	-0.013	0.000	0.000	0.000	0.000
412	B	57	GLN	0	-0.007	-0.023	30.082	0.002	0.002	0.000	0.000	0.000	0.000
413	B	58	THR	0	-0.018	0.007	32.068	0.006	0.006	0.000	0.000	0.000	0.000
414	B	59	LEU	0	-0.022	-0.01	28.663	-0.014	-0.014	0.000	0.000	0.000	0.000
415	B	60	PHE	0	-0.014	-0.026	28.355	0.000	0.000	0.000	0.000	0.000	0.000
416	B	61	GLU	-1	-0.748	-0.836	27.785	-0.157	-0.157	0.000	0.000	0.000	0.000
417	B	62	LEU	0	0.007	-0.007	21.696	-0.019	-0.019	0.000	0.000	0.000	0.000
418	B	63	GLY	0	0.068	0.038	24.361	-0.035	-0.035	0.000	0.000	0.000	0.000
419	B	64	SER	0	-0.007	-0.011	21.246	-0.003	-0.003	0.000	0.000	0.000	0.000
420	B	65	VAL	0	0.039	0.05	19.407	-0.047	-0.047	0.000	0.000	0.000	0.000
421	B	66	SER	0	0.025	0.006	18.624	-0.011	-0.011	0.000	0.000	0.000	0.000
422	B	67	LYS	1	0.8	0.89	16.891	0.454	0.454	0.000	0.000	0.000	0.000
423	B	68	THR	0	-0.042	-0.023	14.185	-0.038	-0.038	0.000	0.000	0.000	0.000
424	B	69	PHE	0	0.041	0.007	13.453	-0.036	-0.036	0.000	0.000	0.000	0.000
425	B	70	THR	0	-0.022	-0.033	14.319	0.051	0.051	0.000	0.000	0.000	0.000
426	B	71	GLY	0	-0.021	-0.004	11.792	0.041	0.041	0.000	0.000	0.000	0.000
427	B	72	VAL	0	0.007	0.011	9.444	-0.047	-0.047	0.000	0.000	0.000	0.000
428	B	73	LEU	0	-0.001	0.011	10.185	0.117	0.117	0.000	0.000	0.000	0.000
429	B	74	GLY	0	0.007	-0.001	11.408	0.147	0.147	0.000	0.000	0.000	0.000
430	B	75	GLY	0	-0.002	-0.015	7.277	0.116	0.116	0.000	0.000	0.000	0.000
431	B	76	ASP	-1	-0.741	-0.864	7.084	0.892	0.892	0.000	0.000	0.000	0.000
432	B	77	ALA	0	0.026	0.015	9.394	0.307	0.307	0.000	0.000	0.000	0.000
433	B	78	ILE	0	-0.052	-0.022	5.337	0.248	0.248	0.000	0.000	0.000	0.000
434	B	79	ALA	0	-0.049	-0.014	5.733	0.596	0.596	0.000	0.000	0.000	0.000
435	B	80	ARG	1	0.795	0.882	6.646	-0.292	-0.292	0.000	0.000	0.000	0.000
436	B	81	GLY	0	-0.028	0	9.046	0.023	0.023	0.000	0.000	0.000	0.000
437	B	82	GLU	-1	-0.797	-0.86	10.501	0.540	0.540	0.000	0.000	0.000	0.000
438	B	83	ILE	0	-0.027	-0.004	10.424	-0.144	-0.144	0.000	0.000	0.000	0.000
439	B	84	LYS	1	0.974	0.983	9.114	-1.445	-1.445	0.000	0.000	0.000	0.000
440	B	85	LEU	0	0.016	0.008	6.295	-0.215	-0.215	0.000	0.000	0.000	0.000
441	B	86	SER	0	0.031	0.019	8.958	-0.114	-0.114	0.000	0.000	0.000	0.000
442	B	87	ASP	-1	-0.85	-0.905	10.608	0.703	0.703	0.000	0.000	0.000	0.000
443	B	88	PRO	0	0.004	-0.01	13.827	-0.117	-0.117	0.000	0.000	0.000	0.000
444	B	89	THR	0	0.036	0.001	17.130	0.051	0.051	0.000	0.000	0.000	0.000
445	B	90	THR	0	-0.017	-0.018	18.905	0.024	0.024	0.000	0.000	0.000	0.000
446	B	91	LYS	1	0.781	0.912	14.709	-0.717	-0.717	0.000	0.000	0.000	0.000
447	B	92	TYR	0	-0.007	-0.033	14.061	0.056	0.056	0.000	0.000	0.000	0.000
448	B	93	TRP	0	0.004	0.005	20.173	-0.024	-0.024	0.000	0.000	0.000	0.000
449	B	94	PRO	0	0.025	0.005	23.379	-0.032	-0.032	0.000	0.000	0.000	0.000
450	B	95	GLU	-1	-0.916	-0.959	25.737	0.053	0.053	0.000	0.000	0.000	0.000
451	B	96	LEU	0	-0.075	-0.014	23.226	-0.020	-0.020	0.000	0.000	0.000	0.000
452	B	97	THR	0	0.017	-0.015	25.803	-0.007	-0.007	0.000	0.000	0.000	0.000
453	B	98	ALA	0	-0.038	0.003	28.258	-0.004	-0.004	0.000	0.000	0.000	0.000
454	B	99	LYS	1	1.032	0.989	26.863	0.119	0.119	0.000	0.000	0.000	0.000
455	B	100	GLN	0	-0.058	-0.022	25.949	0.004	0.004	0.000	0.000	0.000	0.000
456	B	101	TRP	0	0.028	-0.003	21.061	-0.047	-0.047	0.000	0.000	0.000	0.000
457	B	102	ASN	0	-0.036	-0.012	21.325	0.017	0.017	0.000	0.000	0.000	0.000
458	B	103	GLY	0	-0.016	-0.01	18.286	-0.035	-0.035	0.000	0.000	0.000	0.000
459	B	104	ILE	0	0	0.02	17.340	-0.082	-0.082	0.000	0.000	0.000	0.000
460	B	105	THR	0	-0.034	-0.03	13.186	0.063	0.063	0.000	0.000	0.000	0.000
461	B	106	LEU	0	0.033	0.01	12.601	-0.104	-0.104	0.000	0.000	0.000	0.000
462	B	107	LEU	0	0.033	0.022	8.492	-0.120	-0.120	0.000	0.000	0.000	0.000
463	B	108	HIS	0	0.022	0.041	11.647	-0.073	-0.073	0.000	0.000	0.000	0.000
464	B	109	LEU	0	0.004	0.013	14.742	-0.056	-0.056	0.000	0.000	0.000	0.000
465	B	110	ALA	0	0.005	0.008	12.074	-0.026	-0.026	0.000	0.000	0.000	0.000
466	B	111	THR	0	-0.049	-0.031	11.002	-0.126	-0.126	0.000	0.000	0.000	0.000
467	B	112	TYR	0	-0.016	-0.013	14.057	-0.029	-0.029	0.000	0.000	0.000	0.000
468	B	113	THR	0	0.039	0.016	14.260	0.055	0.055	0.000	0.000	0.000	0.000
469	B	114	ALA	0	-0.01	-0.004	17.093	0.008	0.008	0.000	0.000	0.000	0.000
470	B	115	GLY	0	0.07	0.039	19.081	0.037	0.037	0.000	0.000	0.000	0.000
471	B	116	GLY	0	0.016	-0.008	21.772	0.037	0.037	0.000	0.000	0.000	0.000
472	B	117	LEU	0	-0.027	0.014	21.199	0.034	0.034	0.000	0.000	0.000	0.000
473	B	118	PRO	0	0.038	0.023	24.659	-0.034	-0.034	0.000	0.000	0.000	0.000
474	B	119	LEU	0	0.033	0.024	25.119	0.001	0.001	0.000	0.000	0.000	0.000
475	B	120	GLN	0	0.036	0.012	25.849	0.002	0.002	0.000	0.000	0.000	0.000
476	B	121	VAL	0	0.019	0.015	26.681	-0.004	-0.004	0.000	0.000	0.000	0.000
477	B	122	PRO	0	-0.017	-0.01	29.150	0.001	0.001	0.000	0.000	0.000	0.000
478	B	123	ASP	-1	-0.88	-0.943	32.967	-0.120	-0.120	0.000	0.000	0.000	0.000
479	B	124	GLU	-1	-0.909	-0.96	34.854	-0.121	-0.121	0.000	0.000	0.000	0.000
480	B	125	VAL	0	-0.082	-0.029	30.929	0.014	0.014	0.000	0.000	0.000	0.000
481	B	126	LYS	1	0.904	0.951	33.253	0.095	0.095	0.000	0.000	0.000	0.000
482	B	127	SER	0	-0.015	-0.028	32.360	0.009	0.009	0.000	0.000	0.000	0.000
483	B	128	SER	0	0.043	-0.002	30.263	-0.014	-0.014	0.000	0.000	0.000	0.000
484	B	129	SER	0	0.012	0.017	31.101	-0.006	-0.006	0.000	0.000	0.000	0.000
485	B	130	ASP	-1	-0.807	-0.877	33.511	-0.055	-0.055	0.000	0.000	0.000	0.000
486	B	131	LEU	0	0.001	-0.01	26.362	-0.015	-0.015	0.000	0.000	0.000	0.000
487	B	132	LEU	0	0.011	0.005	28.877	-0.018	-0.018	0.000	0.000	0.000	0.000
488	B	133	ARG	1	0.941	0.967	30.155	0.041	0.041	0.000	0.000	0.000	0.000
489	B	134	PHE	0	0.017	0.012	27.125	-0.016	-0.016	0.000	0.000	0.000	0.000
490	B	135	TYR	0	-0.01	-0.048	23.900	-0.009	-0.009	0.000	0.000	0.000	0.000
491	B	136	GLN	0	0.038	0.03	28.006	-0.021	-0.021	0.000	0.000	0.000	0.000
492	B	137	ASN	0	-0.078	-0.04	30.010	0.002	0.002	0.000	0.000	0.000	0.000
493	B	138	TRP	0	-0.005	0.016	22.946	-0.007	-0.007	0.000	0.000	0.000	0.000
494	B	139	GLN	0	0.003	-0.005	28.724	-0.003	-0.003	0.000	0.000	0.000	0.000
495	B	140	PRO	0	-0.038	-0.009	24.654	-0.009	-0.009	0.000	0.000	0.000	0.000
496	B	141	ALA	0	-0.004	0.009	25.965	0.013	0.013	0.000	0.000	0.000	0.000
497	B	142	TRP	0	-0.019	-0.021	22.673	-0.026	-0.026	0.000	0.000	0.000	0.000
498	B	143	ALA	0	0.031	0.022	21.446	0.024	0.024	0.000	0.000	0.000	0.000
499	B	144	PRO	0	0.046	0.013	17.768	-0.057	-0.057	0.000	0.000	0.000	0.000
500	B	145	GLY	0	-0.045	-0.022	15.115	-0.034	-0.034	0.000	0.000	0.000	0.000
501	B	146	THR	0	-0.041	-0.022	15.650	-0.089	-0.089	0.000	0.000	0.000	0.000
502	B	147	GLN	0	0.015	-0.002	18.141	-0.055	-0.055	0.000	0.000	0.000	0.000
503	B	148	ARG	1	0.869	0.951	16.530	1.001	1.001	0.000	0.000	0.000	0.000
504	B	149	LEU	0	-0.008	-0.012	18.842	0.031	0.031	0.000	0.000	0.000	0.000
505	B	150	TYR	0	-0.009	0.008	19.210	0.016	0.016	0.000	0.000	0.000	0.000
506	B	151	ALA	0	0.026	0.003	20.696	0.049	0.049	0.000	0.000	0.000	0.000
507	B	152	ASN	0	0.026	0.004	21.067	-0.052	-0.052	0.000	0.000	0.000	0.000
508	B	153	SER	0	-0.018	-0.014	22.406	0.016	0.016	0.000	0.000	0.000	0.000
509	B	154	SER	0	-0.006	0.006	18.229	0.025	0.025	0.000	0.000	0.000	0.000
510	B	155	ILE	0	0.017	-0.004	14.848	0.035	0.035	0.000	0.000	0.000	0.000
511	B	156	GLY	0	0.035	0.013	17.997	0.038	0.038	0.000	0.000	0.000	0.000
512	B	157	LEU	0	0.002	0.006	20.518	0.047	0.047	0.000	0.000	0.000	0.000
513	B	158	PHE	0	0.004	0.003	11.235	0.039	0.039	0.000	0.000	0.000	0.000
514	B	159	GLY	0	0.034	0.013	16.627	0.069	0.069	0.000	0.000	0.000	0.000
515	B	160	ALA	0	0.023	0.009	17.617	0.066	0.066	0.000	0.000	0.000	0.000
516	B	161	LEU	0	-0.055	-0.044	17.937	0.057	0.057	0.000	0.000	0.000	0.000
517	B	162	ALA	0	-0.018	-0.004	13.887	0.081	0.081	0.000	0.000	0.000	0.000
518	B	163	VAL	0	0.021	0.01	15.183	0.092	0.092	0.000	0.000	0.000	0.000
519	B	164	LYS	1	0.927	0.991	17.512	-0.088	-0.088	0.000	0.000	0.000	0.000
520	B	165	PRO	0	-0.001	-0.005	15.817	0.002	0.002	0.000	0.000	0.000	0.000
521	B	166	SER	0	-0.049	-0.027	16.918	0.016	0.016	0.000	0.000	0.000	0.000
522	B	167	GLY	0	0.008	0.01	18.623	0.001	0.001	0.000	0.000	0.000	0.000
523	B	168	LEU	0	-0.053	-0.013	19.152	-0.038	-0.038	0.000	0.000	0.000	0.000
524	B	169	SER	0	0.014	0.004	21.882	-0.018	-0.018	0.000	0.000	0.000	0.000
525	B	170	PHE	0	0.077	0.025	17.509	0.017	0.017	0.000	0.000	0.000	0.000
526	B	171	GLU	-1	-0.814	-0.911	20.758	0.011	0.011	0.000	0.000	0.000	0.000
527	B	172	GLN	0	0.015	0.003	22.520	0.016	0.016	0.000	0.000	0.000	0.000
528	B	173	ALA	0	0.02	0.03	17.652	0.027	0.027	0.000	0.000	0.000	0.000
529	B	174	MET	0	0.015	0.016	16.546	0.014	0.014	0.000	0.000	0.000	0.000
530	B	175	GLN	0	-0.017	-0.019	18.746	0.015	0.015	0.000	0.000	0.000	0.000
531	B	176	THR	0	-0.025	-0.023	20.364	0.020	0.020	0.000	0.000	0.000	0.000
532	B	177	ARG	1	0.736	0.84	14.501	-0.476	-0.476	0.000	0.000	0.000	0.000
533	B	178	VAL	0	0.009	0.002	13.770	0.005	0.005	0.000	0.000	0.000	0.000
534	B	179	PHE	0	-0.011	-0.021	16.244	-0.007	-0.007	0.000	0.000	0.000	0.000
535	B	180	GLN	0	0.042	0.019	19.594	0.023	0.023	0.000	0.000	0.000	0.000
536	B	181	PRO	0	-0.007	0.016	16.000	-0.004	-0.004	0.000	0.000	0.000	0.000
537	B	182	LEU	0	-0.014	0	13.905	-0.004	-0.004	0.000	0.000	0.000	0.000
538	B	183	LYS	1	0.878	0.93	17.987	-0.223	-0.223	0.000	0.000	0.000	0.000
539	B	184	LEU	0	-0.058	-0.001	18.079	-0.026	-0.026	0.000	0.000	0.000	0.000
540	B	185	ASN	0	-0.005	-0.032	22.275	0.016	0.016	0.000	0.000	0.000	0.000
541	B	186	HIS	1	0.81	0.894	25.604	0.020	0.020	0.000	0.000	0.000	0.000
542	B	187	THR	0	0.008	-0.01	21.682	-0.037	-0.037	0.000	0.000	0.000	0.000
543	B	188	TRP	0	-0.002	-0.004	24.986	0.027	0.027	0.000	0.000	0.000	0.000
544	B	189	ILE	0	-0.002	0.016	21.508	-0.026	-0.026	0.000	0.000	0.000	0.000
545	B	190	ASN	0	-0.048	-0.048	25.745	-0.028	-0.028	0.000	0.000	0.000	0.000
546	B	191	VAL	0	-0.022	-0.014	29.381	0.011	0.011	0.000	0.000	0.000	0.000
547	B	192	PRO	0	0.044	0.041	30.600	0.003	0.003	0.000	0.000	0.000	0.000
548	B	193	PRO	0	0.11	0.035	33.574	-0.006	-0.006	0.000	0.000	0.000	0.000
549	B	194	ALA	0	-0.053	-0.02	35.186	-0.006	-0.006	0.000	0.000	0.000	0.000
550	B	195	GLU	-1	-0.825	-0.908	31.401	-0.021	-0.021	0.000	0.000	0.000	0.000
551	B	196	GLU	-1	-0.905	-0.945	34.643	-0.038	-0.038	0.000	0.000	0.000	0.000
552	B	197	LYS	1	0.847	0.931	36.767	0.006	0.006	0.000	0.000	0.000	0.000
553	B	198	ASN	0	-0.056	-0.036	33.957	-0.004	-0.004	0.000	0.000	0.000	0.000
554	B	199	TYR	0	-0.049	-0.038	32.132	-0.010	-0.010	0.000	0.000	0.000	0.000
555	B	200	ALA	0	0.023	0.023	33.789	0.003	0.003	0.000	0.000	0.000	0.000
556	B	201	TRP	0	-0.02	0.006	35.082	-0.004	-0.004	0.000	0.000	0.000	0.000
557	B	202	GLY	0	0.027	0.009	35.253	-0.009	-0.009	0.000	0.000	0.000	0.000
558	B	203	TYR	0	-0.016	-0.007	35.929	0.013	0.013	0.000	0.000	0.000	0.000
559	B	204	ARG	1	0.915	0.959	36.437	0.169	0.169	0.000	0.000	0.000	0.000
560	B	205	GLU	-1	-0.931	-0.982	39.385	-0.149	-0.149	0.000	0.000	0.000	0.000
561	B	206	GLY	0	0.007	0.004	42.235	0.008	0.008	0.000	0.000	0.000	0.000
562	B	207	LYS	1	0.953	0.986	42.733	0.133	0.133	0.000	0.000	0.000	0.000
563	B	208	ALA	0	0.023	0.014	40.414	-0.009	-0.009	0.000	0.000	0.000	0.000
564	B	209	VAL	0	-0.052	-0.034	36.552	0.004	0.004	0.000	0.000	0.000	0.000
565	B	210	HIS	1	0.878	0.923	34.653	0.095	0.095	0.000	0.000	0.000	0.000
566	B	211	VAL	0	-0.042	-0.025	29.588	-0.001	-0.001	0.000	0.000	0.000	0.000
567	B	212	SER	0	0.005	0.001	32.806	0.013	0.013	0.000	0.000	0.000	0.000
568	B	213	PRO	0	0.016	0.006	31.899	-0.011	-0.011	0.000	0.000	0.000	0.000
569	B	214	GLY	0	-0.033	-0.014	30.781	-0.005	-0.005	0.000	0.000	0.000	0.000
570	B	215	ALA	0	0.022	0.015	29.157	0.007	0.007	0.000	0.000	0.000	0.000
571	B	216	LEU	0	-0.048	-0.02	23.405	-0.022	-0.022	0.000	0.000	0.000	0.000
572	B	217	ASP	-1	-0.798	-0.891	24.417	-0.137	-0.137	0.000	0.000	0.000	0.000
573	B	218	ALA	0	-0.023	-0.021	23.751	-0.025	-0.025	0.000	0.000	0.000	0.000
574	B	219	GLU	-1	-0.88	-0.944	20.201	-0.105	-0.105	0.000	0.000	0.000	0.000
575	B	220	ALA	0	-0.022	0.002	19.730	-0.062	-0.062	0.000	0.000	0.000	0.000
576	B	221	TYR	0	-0.104	-0.065	21.928	-0.060	-0.060	0.000	0.000	0.000	0.000
577	B	222	GLY	0	0.064	0.051	23.610	0.010	0.010	0.000	0.000	0.000	0.000
578	B	223	VAL	0	0.013	0.02	20.465	0.031	0.031	0.000	0.000	0.000	0.000
579	B	224	LYS	1	0.846	0.934	23.907	0.093	0.093	0.000	0.000	0.000	0.000
580	B	225	SER	0	0.004	-0.027	23.591	0.011	0.011	0.000	0.000	0.000	0.000
581	B	226	THR	0	0.066	0.051	25.804	-0.014	-0.014	0.000	0.000	0.000	0.000
582	B	227	ILE	0	0	-0.004	25.343	-0.014	-0.014	0.000	0.000	0.000	0.000
583	B	228	GLU	-1	-0.82	-0.891	25.029	-0.069	-0.069	0.000	0.000	0.000	0.000
584	B	229	ASP	-1	-0.762	-0.849	22.793	-0.052	-0.052	0.000	0.000	0.000	0.000
585	B	230	MET	0	0.007	0.001	20.068	-0.016	-0.016	0.000	0.000	0.000	0.000
586	B	231	ALA	0	0.006	0.011	20.156	-0.045	-0.045	0.000	0.000	0.000	0.000
587	B	232	ARG	1	0.968	0.995	18.787	-0.033	-0.033	0.000	0.000	0.000	0.000
588	B	233	TRP	0	-0.005	0.016	13.414	0.012	0.012	0.000	0.000	0.000	0.000
589	B	234	VAL	0	0.015	0.003	15.436	-0.060	-0.060	0.000	0.000	0.000	0.000
590	B	235	GLN	0	-0.041	-0.036	15.522	-0.036	-0.036	0.000	0.000	0.000	0.000
591	B	236	SER	0	-0.024	-0.022	13.549	0.024	0.024	0.000	0.000	0.000	0.000
592	B	237	ASN	0	-0.029	-0.031	10.984	-0.146	-0.146	0.000	0.000	0.000	0.000
593	B	238	LEU	0	-0.038	0.012	10.894	-0.161	-0.161	0.000	0.000	0.000	0.000
594	B	239	LYS	1	0.787	0.892	11.769	0.000	0.000	0.000	0.000	0.000	0.000
595	B	240	PRO	0	0.062	0.025	7.267	0.119	0.119	0.000	0.000	0.000	0.000
596	B	241	LEU	0	-0.051	-0.031	7.650	0.127	0.127	0.000	0.000	0.000	0.000
597	B	242	ASP	-1	-0.868	-0.93	10.375	0.243	0.243	0.000	0.000	0.000	0.000
598	B	243	ILE	0	-0.089	-0.027	10.678	0.011	0.011	0.000	0.000	0.000	0.000
599	B	244	ASN	0	0.015	0.003	11.800	0.067	0.067	0.000	0.000	0.000	0.000
600	B	245	GLU	-1	-0.892	-0.935	12.808	0.624	0.624	0.000	0.000	0.000	0.000
601	B	246	LYS	1	0.983	0.98	9.138	-2.497	-2.497	0.000	0.000	0.000	0.000
602	B	247	THR	0	-0.054	-0.054	7.597	0.132	0.132	0.000	0.000	0.000	0.000
603	B	248	LEU	0	0.056	0.042	8.001	-0.224	-0.224	0.000	0.000	0.000	0.000
604	B	249	GLN	0	-0.029	-0.012	6.536	-0.053	-0.053	0.000	0.000	0.000	0.000
607	B	252	ILE	0	-0.004	-0.008	6.424	-0.476	-0.476	0.000	0.000	0.000	0.000
611	B	256	GLN	0	0.001	-0.015	6.400	0.105	0.105	0.000	0.000	0.000	0.000
615	B	260	TRP	0	0.001	-0.002	7.759	0.005	0.005	0.000	0.000	0.000	0.000
616	B	261	GLN	0	-0.007	-0.005	10.911	-0.225	-0.225	0.000	0.000	0.000	0.000
617	B	262	THR	0	0.015	0.006	13.436	0.156	0.156	0.000	0.000	0.000	0.000
618	B	263	GLY	0	-0.009	0.004	17.185	0.037	0.037	0.000	0.000	0.000	0.000
619	B	264	ASP	-1	-0.853	-0.902	17.743	-1.119	-1.119	0.000	0.000	0.000	0.000
620	B	265	MET	0	-0.012	0.007	15.162	-0.015	-0.015	0.000	0.000	0.000	0.000
621	B	266	TYR	0	-0.041	-0.045	10.912	-0.289	-0.289	0.000	0.000	0.000	0.000
622	B	267	GLN	0	-0.009	-0.001	12.321	0.277	0.277	0.000	0.000	0.000	0.000
623	B	268	GLY	0	0.069	0.037	8.690	-0.409	-0.409	0.000	0.000	0.000	0.000
624	B	269	LEU	0	-0.027	-0.011	7.185	0.282	0.282	0.000	0.000	0.000	0.000
625	B	270	GLY	0	0.038	0.011	10.297	0.091	0.091	0.000	0.000	0.000	0.000
626	B	271	TRP	0	-0.063	-0.035	10.603	0.095	0.095	0.000	0.000	0.000	0.000
627	B	272	GLU	-1	-0.934	-0.964	12.510	-1.059	-1.059	0.000	0.000	0.000	0.000
628	B	273	MET	0	-0.026	-0.024	8.934	0.148	0.148	0.000	0.000	0.000	0.000
629	B	274	LEU	0	0.023	0.026	13.503	-0.062	-0.062	0.000	0.000	0.000	0.000
630	B	275	ASP	-1	-0.783	-0.865	13.677	-1.962	-1.962	0.000	0.000	0.000	0.000
631	B	276	TRP	0	0.004	0.034	15.627	0.113	0.113	0.000	0.000	0.000	0.000
632	B	277	PRO	0	0.016	-0.017	17.744	-0.028	-0.028	0.000	0.000	0.000	0.000
633	B	278	VAL	0	0.004	0.004	18.809	-0.058	-0.058	0.000	0.000	0.000	0.000
634	B	279	ASN	0	0.001	0.002	21.234	0.092	0.092	0.000	0.000	0.000	0.000
635	B	280	PRO	0	0.067	0.023	24.221	-0.030	-0.030	0.000	0.000	0.000	0.000
636	B	281	ASP	-1	-0.857	-0.938	25.913	-0.482	-0.482	0.000	0.000	0.000	0.000
637	B	282	SER	0	-0.087	-0.066	22.230	0.024	0.024	0.000	0.000	0.000	0.000
638	B	283	ILE	0	0.007	0.002	20.474	-0.009	-0.009	0.000	0.000	0.000	0.000
639	B	284	ILE	0	-0.009	0.001	23.251	0.018	0.018	0.000	0.000	0.000	0.000
640	B	285	ASN	0	0.008	0.003	26.816	0.044	0.044	0.000	0.000	0.000	0.000
641	B	286	GLY	0	-0.002	0.01	24.018	0.014	0.014	0.000	0.000	0.000	0.000
642	B	287	SER	0	-0.068	-0.043	24.333	-0.003	-0.003	0.000	0.000	0.000	0.000
643	B	288	ASP	-1	-0.836	-0.914	25.211	-0.369	-0.369	0.000	0.000	0.000	0.000
644	B	289	ASN	0	0.007	-0.018	27.151	-0.051	-0.051	0.000	0.000	0.000	0.000
645	B	290	LYS	1	0.933	0.979	28.249	0.378	0.378	0.000	0.000	0.000	0.000
646	B	291	ILE	0	-0.065	-0.041	24.605	-0.005	-0.005	0.000	0.000	0.000	0.000
647	B	292	ALA	0	0.017	0.015	23.341	-0.029	-0.029	0.000	0.000	0.000	0.000
648	B	293	LEU	0	-0.067	-0.041	23.187	-0.028	-0.028	0.000	0.000	0.000	0.000
649	B	294	ALA	0	-0.029	-0.002	25.576	0.029	0.029	0.000	0.000	0.000	0.000
650	B	295	ALA	0	-0.001	0.003	23.214	-0.048	-0.048	0.000	0.000	0.000	0.000
651	B	296	ARG	1	0.907	0.957	20.500	0.692	0.692	0.000	0.000	0.000	0.000
652	B	297	PRO	0	0.04	0.032	19.874	-0.036	-0.036	0.000	0.000	0.000	0.000
653	B	298	VAL	0	-0.035	-0.018	14.331	-0.067	-0.067	0.000	0.000	0.000	0.000
654	B	299	LYS	1	0.942	0.983	12.332	2.112	2.112	0.000	0.000	0.000	0.000
655	B	300	ALA	0	0.028	0.004	9.730	-0.156	-0.156	0.000	0.000	0.000	0.000
656	B	301	ILE	0	-0.086	-0.022	5.860	0.071	0.071	0.000	0.000	0.000	0.000
657	B	302	THR	0	-0.017	0.01	5.779	-1.018	-1.018	0.000	0.000	0.000	0.000
664	B	309	ARG	1	0.962	0.99	8.440	0.848	0.848	0.000	0.000	0.000	0.000
665	B	310	ALA	0	0.049	0.046	10.854	0.129	0.129	0.000	0.000	0.000	0.000
666	B	311	SER	0	-0.014	-0.037	10.857	-0.202	-0.202	0.000	0.000	0.000	0.000
667	B	312	TRP	0	0.02	0.02	13.633	0.151	0.151	0.000	0.000	0.000	0.000
668	B	313	VAL	0	-0.029	-0.022	11.505	-0.132	-0.132	0.000	0.000	0.000	0.000
669	B	314	HIS	0	0.033	0.034	14.451	0.208	0.208	0.000	0.000	0.000	0.000
670	B	315	LYS	1	0.882	0.933	16.638	0.592	0.592	0.000	0.000	0.000	0.000
671	B	316	THR	0	0.01	0.03	19.015	0.052	0.052	0.000	0.000	0.000	0.000
672	B	317	GLY	0	0.011	-0.007	22.042	-0.024	-0.024	0.000	0.000	0.000	0.000
673	B	318	ALA	0	-0.025	0.005	24.331	0.014	0.014	0.000	0.000	0.000	0.000
674	B	319	THR	0	0.04	0.007	27.637	-0.006	-0.006	0.000	0.000	0.000	0.000
675	B	320	GLY	0	-0.003	-0.011	30.253	-0.006	-0.006	0.000	0.000	0.000	0.000
676	B	321	GLY	0	0.02	0.007	33.507	0.003	0.003	0.000	0.000	0.000	0.000
677	B	322	PHE	0	-0.01	0.019	30.091	0.009	0.009	0.000	0.000	0.000	0.000
678	B	323	GLY	0	0.007	-0.003	29.224	-0.015	-0.015	0.000	0.000	0.000	0.000
679	B	324	SER	0	-0.058	-0.021	25.085	0.002	0.002	0.000	0.000	0.000	0.000
680	B	325	TYR	0	0.007	-0.044	21.067	-0.011	-0.011	0.000	0.000	0.000	0.000
681	B	326	VAL	0	0.008	0.017	18.127	0.042	0.042	0.000	0.000	0.000	0.000
682	B	327	ALA	0	0.028	0.012	18.212	-0.064	-0.064	0.000	0.000	0.000	0.000
683	B	328	PHE	0	0.007	-0.014	12.072	0.093	0.093	0.000	0.000	0.000	0.000
684	B	329	ILE	0	0.049	0.03	15.464	-0.110	-0.110	0.000	0.000	0.000	0.000
685	B	330	PRO	0	0.001	-0.011	11.053	0.102	0.102	0.000	0.000	0.000	0.000
686	B	331	GLU	-1	-0.985	-1.007	13.727	-0.664	-0.664	0.000	0.000	0.000	0.000
687	B	332	LYS	1	0.864	0.937	15.317	0.541	0.541	0.000	0.000	0.000	0.000
688	B	333	GLU	-1	-0.913	-0.936	16.863	-0.132	-0.132	0.000	0.000	0.000	0.000
689	B	334	LEU	0	-0.011	0.007	18.221	0.059	0.059	0.000	0.000	0.000	0.000
690	B	335	GLY	0	0.036	-0.001	18.554	-0.078	-0.078	0.000	0.000	0.000	0.000
691	B	336	ILE	0	-0.023	0.009	20.241	0.057	0.057	0.000	0.000	0.000	0.000
692	B	337	VAL	0	0.006	0.009	21.305	-0.040	-0.040	0.000	0.000	0.000	0.000
693	B	338	MET	0	-0.027	-0.005	23.716	0.024	0.024	0.000	0.000	0.000	0.000
694	B	339	LEU	0	0.001	-0.001	24.761	-0.021	-0.021	0.000	0.000	0.000	0.000
695	B	340	ALA	0	0.049	0.025	28.450	0.017	0.017	0.000	0.000	0.000	0.000
696	B	341	ASN	0	-0.009	-0.009	31.750	-0.016	-0.016	0.000	0.000	0.000	0.000
697	B	342	LYS	1	0.943	0.949	33.704	0.200	0.200	0.000	0.000	0.000	0.000
698	B	343	ASN	0	-0.075	-0.011	31.362	-0.029	-0.029	0.000	0.000	0.000	0.000
699	B	344	TYR	0	0.031	0.013	30.287	0.005	0.005	0.000	0.000	0.000	0.000
700	B	345	PRO	0	0.047	0.008	31.531	-0.019	-0.019	0.000	0.000	0.000	0.000
701	B	346	ASN	0	0.016	0	26.556	0.020	0.020	0.000	0.000	0.000	0.000
702	B	347	PRO	0	0.044	0.027	28.122	-0.004	-0.004	0.000	0.000	0.000	0.000
703	B	348	ALA	0	0.033	0.025	29.490	-0.003	-0.003	0.000	0.000	0.000	0.000
704	B	349	ARG	1	0.8	0.887	26.763	0.363	0.363	0.000	0.000	0.000	0.000
705	B	350	VAL	0	-0.009	-0.007	23.847	-0.002	-0.002	0.000	0.000	0.000	0.000
706	B	351	ASP	-1	-0.864	-0.932	26.228	-0.383	-0.383	0.000	0.000	0.000	0.000
707	B	352	ALA	0	0.002	0	29.070	0.006	0.006	0.000	0.000	0.000	0.000
708	B	353	ALA	0	0.019	-0.014	24.117	0.008	0.008	0.000	0.000	0.000	0.000
709	B	354	TRP	0	-0.009	0.004	23.032	-0.021	-0.021	0.000	0.000	0.000	0.000
710	B	355	GLN	0	-0.003	-0.001	25.978	0.009	0.009	0.000	0.000	0.000	0.000
711	B	356	ILE	0	-0.038	-0.016	26.835	0.017	0.017	0.000	0.000	0.000	0.000
712	B	357	LEU	0	-0.025	-0.027	21.027	0.013	0.013	0.000	0.000	0.000	0.000
713	B	358	ASN	0	-0.005	-0.003	24.883	-0.023	-0.023	0.000	0.000	0.000	0.000
714	B	359	ALA	0	-0.032	-0.006	26.262	0.011	0.011	0.000	0.000	0.000	0.000
715	B	360	LEU	0	-0.099	-0.055	26.004	0.026	0.026	0.000	0.000	0.000	0.000
716	B	361	GLN	-1	-0.842	-0.897	22.460	-0.387	-0.387	0.000	0.000	0.000	0.000

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