FMO DATABASE

FMODB ID: G6571

Calculation Name: 1QXP-A-Xray372

Preferred Name: Calpain 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1QXP

Chain ID: A

ChEMBL ID: CHEMBL3747

UniProt ID: P97571

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	810
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-21461456.609387
FMO2-HF: Nuclear repulsion	21134897.434502
FMO2-HF: Total energy	-326559.174886
FMO2-MP2: Total energy	-327507.808158

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-26.746	-36.399	35.847	-11.585	-14.61	0.024

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ILE	0	0.033	0.004	3.862	-1.606	-0.286	-0.010	-0.815	-0.495	0.003
4	A	5	ALA	0	0.018	0.025	4.369	0.644	0.749	-0.001	-0.016	-0.088	0.000
5	A	6	MET	0	-0.046	-0.019	2.093	6.017	2.920	8.812	-2.362	-3.354	0.002
6	A	7	LYS	1	0.837	0.903	4.032	2.527	2.788	0.000	-0.078	-0.183	0.000
7	A	8	LEU	0	0.044	0.016	7.219	0.488	0.488	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.014	-0.001	7.215	0.332	0.332	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.913	0.953	5.412	0.825	0.825	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.876	-0.936	10.443	-0.877	-0.877	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.771	0.854	12.038	0.718	0.718	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.796	-0.884	12.076	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.016	0.012	14.330	0.060	0.060	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.063	-0.024	16.217	0.041	0.041	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.937	-0.940	17.359	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.039	0.015	18.887	0.036	0.036	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.042	-0.005	13.485	0.027	0.027	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.047	0.026	17.410	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.027	-0.020	18.333	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.023	0.003	21.894	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.837	-0.912	24.490	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.773	0.874	17.373	0.031	0.031	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.045	0.042	19.380	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.001	-0.003	13.820	0.033	0.033	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.794	0.896	16.880	-0.176	-0.176	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.053	0.022	16.098	0.085	0.085	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.030	-0.028	14.462	0.029	0.029	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.076	-0.031	12.776	0.116	0.116	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.019	0.032	15.219	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.736	-0.866	18.993	0.196	0.196	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.022	0.009	21.742	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.836	-0.920	24.963	0.156	0.156	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.041	-0.045	22.922	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.011	-0.006	22.413	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.853	0.934	26.140	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.061	-0.046	28.782	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.935	-0.965	24.825	0.305	0.305	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.069	-0.024	28.780	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.020	-0.010	31.307	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.969	-0.979	31.847	0.163	0.163	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.030	-0.010	31.869	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.075	-0.023	33.947	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.048	-0.025	32.815	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.026	-0.015	33.723	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.086	0.023	24.258	0.009	0.009	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.026	-0.003	28.743	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.760	-0.879	23.878	0.269	0.269	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.036	-0.017	21.599	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.045	-0.019	19.763	0.029	0.029	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.016	-0.002	21.288	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.051	0.041	23.854	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.016	0.025	27.023	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.045	-0.027	27.100	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.018	-0.034	30.419	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.009	-0.011	24.543	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.017	0.001	26.874	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.030	-0.008	27.875	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.001	-0.002	29.209	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.032	-0.038	27.058	0.014	0.014	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.837	0.894	29.193	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.832	-0.886	32.351	0.039	0.039	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.008	-0.016	33.608	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.121	0.069	31.897	0.006	0.006	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.013	0.012	30.871	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.057	-0.036	33.621	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.000	-0.009	35.646	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.005	-0.003	38.212	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.825	0.914	38.356	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.096	0.036	35.023	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.030	0.003	38.385	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.010	-0.009	40.675	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.013	0.004	35.993	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.780	0.880	39.217	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	75	TRP	0	0.039	0.035	30.719	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.783	0.860	36.779	-0.104	-0.104	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.836	0.909	32.141	-0.150	-0.150	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.033	0.023	37.196	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.001	-0.020	38.869	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.870	-0.905	39.250	0.106	0.106	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.100	-0.043	41.555	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.004	0.011	44.247	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.029	-0.020	45.362	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.046	-0.019	45.247	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.018	0.032	41.267	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.048	0.020	42.079	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.015	0.008	32.773	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.021	-0.008	37.305	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.091	-0.045	39.980	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.755	-0.862	40.710	0.024	0.024	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.045	-0.021	43.163	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.052	-0.013	45.255	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.025	-0.028	46.412	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.739	0.854	47.994	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.027	0.000	41.842	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.842	-0.914	45.267	0.032	0.032	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.010	0.015	38.515	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.036	-0.022	42.323	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.039	0.016	40.023	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.029	0.019	39.248	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.040	-0.019	40.127	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.096	-0.050	38.333	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.002	-0.002	37.495	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.806	-0.907	35.950	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.018	-0.014	37.923	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.010	0.016	30.665	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.018	0.012	31.964	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.015	-0.006	35.443	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.033	0.025	38.638	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.009	0.017	34.128	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.002	-0.006	33.348	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.020	-0.014	36.250	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.041	-0.038	38.356	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.017	0.002	33.156	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.018	-0.003	37.593	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.051	-0.009	40.618	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.019	-0.025	38.559	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.745	-0.853	38.560	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.115	-0.065	36.203	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.013	0.002	33.530	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.001	0.013	33.617	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	HIS	1	0.778	0.844	33.790	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.738	0.864	28.309	0.023	0.023	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.038	0.037	29.093	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.030	-0.016	29.696	0.013	0.013	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.027	0.035	28.609	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	TYR	0	0.004	-0.018	31.873	0.005	0.005	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.012	0.007	33.156	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.046	0.017	30.814	0.018	0.018	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.021	-0.015	34.904	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.027	0.011	36.728	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.058	-0.036	39.202	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.900	-0.958	36.821	0.094	0.094	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.060	0.022	36.486	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.067	-0.038	34.952	0.009	0.009	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.050	0.017	32.789	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.012	0.011	32.632	0.011	0.011	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.032	-0.023	25.994	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.013	-0.006	29.284	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.066	-0.051	25.659	0.012	0.012	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.025	0.014	26.319	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.083	-0.033	24.769	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.036	0.008	23.456	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	144	TRP	0	-0.019	0.005	22.826	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.003	-0.025	19.522	0.016	0.016	0.000	0.000	0.000	0.000
145	A	146	PHE	0	0.033	0.006	18.611	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.008	-0.007	19.269	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.932	-0.944	14.871	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	149	TRP	0	-0.049	-0.028	19.185	0.024	0.024	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.012	-0.006	18.072	0.008	0.008	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.797	-0.877	20.148	0.125	0.125	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.008	-0.018	20.721	0.038	0.038	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.036	0.026	22.389	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.024	-0.003	24.093	0.010	0.010	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.775	-0.867	26.728	0.166	0.166	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.693	-0.838	29.578	0.114	0.114	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.053	-0.008	32.263	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.068	0.020	32.818	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.017	0.019	33.560	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.026	-0.022	36.367	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.869	0.914	40.217	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.880	-0.939	43.371	0.060	0.060	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.026	0.028	44.732	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.886	0.954	44.450	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.041	0.010	37.463	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.057	-0.030	38.766	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	PHE	0	0.021	0.010	35.106	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.046	0.024	36.168	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.069	-0.037	38.000	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.024	0.006	40.550	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.046	-0.017	43.559	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.072	-0.040	46.884	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.017	0.003	47.519	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.075	-0.050	44.801	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.820	-0.896	40.611	0.046	0.046	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.015	-0.018	37.754	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	TRP	0	0.020	0.012	34.948	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.020	0.019	34.259	0.005	0.005	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.020	0.009	34.742	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.064	-0.033	31.745	0.005	0.005	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.017	0.033	29.348	0.009	0.009	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.795	-0.913	29.650	0.059	0.059	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.757	0.881	28.555	-0.145	-0.145	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.008	-0.007	26.194	0.013	0.013	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.010	-0.032	25.022	0.009	0.009	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.004	-0.013	25.470	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.700	0.824	21.508	-0.234	-0.234	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.036	-0.018	20.664	0.019	0.019	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.008	-0.005	20.588	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.009	0.015	22.127	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.070	-0.044	22.914	0.013	0.013	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.039	0.006	26.705	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.711	-0.855	29.225	0.070	0.070	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.059	-0.003	25.183	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.026	0.024	27.261	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.077	-0.045	29.962	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.018	-0.008	31.884	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.026	0.027	31.005	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	CYS	0	-0.043	-0.012	31.354	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.002	-0.021	32.586	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.033	-0.003	32.515	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.830	-0.917	28.386	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.064	0.040	28.899	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.015	-0.006	30.338	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.741	-0.814	27.832	-0.078	-0.078	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.739	-0.832	25.467	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.020	-0.012	26.831	0.011	0.011	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.032	-0.049	29.055	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.037	0.024	26.551	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	GLY	0	-0.024	-0.013	27.355	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.048	-0.018	29.280	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.013	-0.017	31.430	0.007	0.007	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.743	-0.793	33.858	-0.067	-0.067	0.000	0.000	0.000	0.000
213	A	214	TRP	0	-0.025	-0.025	36.754	0.009	0.009	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.001	-0.022	39.504	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.851	-0.922	43.084	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.003	-0.008	45.736	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.014	0.000	48.604	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.790	0.887	47.838	0.034	0.034	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.065	0.060	48.136	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.008	0.025	45.965	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.048	-0.055	49.213	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.799	-0.901	47.258	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.010	0.005	45.120	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	TYR	0	-0.022	-0.017	47.663	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	GLN	0	0.040	0.022	49.068	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	ILE	0	-0.017	-0.003	42.943	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	ILE	0	0.012	0.011	44.526	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.017	-0.013	45.742	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.774	0.864	43.912	0.049	0.049	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.030	0.025	41.329	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.039	0.021	41.936	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.872	-0.911	44.199	-0.042	-0.042	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.743	0.834	39.237	0.053	0.053	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.003	-0.002	39.150	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.021	-0.015	38.026	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.006	0.017	35.914	0.004	0.004	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.002	0.006	38.875	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.004	0.002	41.160	0.004	0.004	0.000	0.000	0.000	0.000
239	A	240	CYM	-1	-0.862	-0.916	42.071	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.005	-0.005	43.179	0.003	0.003	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.005	-0.011	45.307	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.002	0.016	44.520	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.001	0.001	46.423	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	254	THR	0	-0.137	-0.105	61.616	0.000	0.000	0.000	0.000	0.000	0.000
245	A	255	PHE	0	0.024	0.026	57.764	0.001	0.001	0.000	0.000	0.000	0.000
246	A	256	LYN	0	0.013	-0.012	53.199	0.001	0.001	0.000	0.000	0.000	0.000
247	A	257	ASN	0	-0.017	0.001	55.428	0.000	0.000	0.000	0.000	0.000	0.000
248	A	258	LEU	0	-0.012	0.011	52.483	0.001	0.001	0.000	0.000	0.000	0.000
249	A	259	VAL	0	-0.027	-0.012	50.291	0.001	0.001	0.000	0.000	0.000	0.000
250	A	260	ARG	0	0.096	0.027	48.194	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	261	GLY	0	-0.003	0.012	45.882	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	262	HIS	0	-0.101	-0.052	43.913	0.001	0.001	0.000	0.000	0.000	0.000
253	A	263	ALA	0	0.030	0.012	42.167	0.002	0.002	0.000	0.000	0.000	0.000
254	A	264	TYR	0	-0.062	-0.019	43.972	0.000	0.000	0.000	0.000	0.000	0.000
255	A	265	SER	0	0.043	0.011	42.638	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	266	VAL	0	-0.010	-0.008	45.321	0.001	0.001	0.000	0.000	0.000	0.000
257	A	267	THR	0	-0.027	-0.023	45.228	0.000	0.000	0.000	0.000	0.000	0.000
258	A	268	ASP	-1	-0.796	-0.882	47.119	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	269	ALA	0	0.014	0.012	49.752	0.000	0.000	0.000	0.000	0.000	0.000
260	A	270	LYS	1	0.808	0.899	51.957	0.019	0.019	0.000	0.000	0.000	0.000
261	A	271	GLN	0	0.016	0.017	54.043	0.002	0.002	0.000	0.000	0.000	0.000
262	A	272	VAL	0	-0.024	-0.019	57.952	0.001	0.001	0.000	0.000	0.000	0.000
263	A	273	THR	0	-0.026	-0.035	61.519	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	274	TYR	0	-0.025	-0.010	64.727	0.001	0.001	0.000	0.000	0.000	0.000
265	A	275	GLN	0	-0.046	-0.037	66.465	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	276	GLY	0	-0.008	0.009	69.091	0.000	0.000	0.000	0.000	0.000	0.000
267	A	277	GLN	0	-0.015	-0.010	64.914	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	278	ARG	1	0.925	0.946	59.686	0.022	0.022	0.000	0.000	0.000	0.000
269	A	279	VAL	0	-0.037	0.000	60.518	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	280	ASN	0	0.034	0.026	55.640	0.001	0.001	0.000	0.000	0.000	0.000
271	A	281	LEU	0	0.004	0.014	56.437	0.001	0.001	0.000	0.000	0.000	0.000
272	A	282	ILE	0	-0.029	-0.009	49.013	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	283	ARG	1	0.777	0.891	51.011	0.011	0.011	0.000	0.000	0.000	0.000
274	A	284	MET	0	0.048	0.018	49.127	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	285	ARG	1	0.908	0.948	45.870	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	286	ASN	0	0.033	0.008	47.450	0.000	0.000	0.000	0.000	0.000	0.000
277	A	287	PRO	0	0.023	0.011	43.478	0.001	0.001	0.000	0.000	0.000	0.000
278	A	288	TRP	0	0.014	-0.013	42.341	0.001	0.001	0.000	0.000	0.000	0.000
279	A	289	GLY	0	0.009	0.010	48.067	0.002	0.002	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.894	-0.922	51.277	0.012	0.012	0.000	0.000	0.000	0.000
281	A	291	VAL	0	0.033	0.017	53.075	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	292	GLU	-1	-0.914	-0.965	55.346	0.004	0.004	0.000	0.000	0.000	0.000
283	A	293	TRP	0	0.026	0.033	56.256	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	294	LYS	1	0.827	0.908	58.188	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	295	GLY	0	0.021	0.009	60.989	0.000	0.000	0.000	0.000	0.000	0.000
286	A	296	PRO	0	-0.040	-0.015	60.460	0.000	0.000	0.000	0.000	0.000	0.000
287	A	297	TRP	0	0.012	0.007	60.182	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	298	SER	0	-0.023	-0.055	60.378	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	299	ASP	-1	-0.776	-0.856	61.923	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	300	ASN	0	-0.019	-0.015	63.050	0.000	0.000	0.000	0.000	0.000	0.000
291	A	301	SER	0	-0.043	-0.005	65.523	0.000	0.000	0.000	0.000	0.000	0.000
292	A	302	TYR	0	-0.032	-0.034	63.654	0.000	0.000	0.000	0.000	0.000	0.000
293	A	303	GLU	-1	-0.773	-0.880	64.790	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	304	TRP	0	0.018	-0.001	59.475	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	305	ASN	0	-0.022	0.005	65.405	0.000	0.000	0.000	0.000	0.000	0.000
296	A	306	LYS	1	0.787	0.882	68.762	0.006	0.006	0.000	0.000	0.000	0.000
297	A	307	VAL	0	-0.028	-0.025	69.728	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	308	ASP	-1	-0.687	-0.837	64.955	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	309	PRO	0	-0.059	-0.014	67.795	0.001	0.001	0.000	0.000	0.000	0.000
300	A	310	TYR	0	0.011	-0.037	65.290	0.000	0.000	0.000	0.000	0.000	0.000
301	A	311	GLU	-1	-0.915	-0.933	63.536	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	312	ARG	0	0.018	0.030	62.304	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	313	GLU	-1	-0.811	-0.876	62.712	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	314	GLN	0	-0.020	-0.034	61.829	0.001	0.001	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.036	-0.004	57.688	0.000	0.000	0.000	0.000	0.000	0.000
306	A	316	ARG	1	0.804	0.911	57.413	0.010	0.010	0.000	0.000	0.000	0.000
307	A	317	VAL	0	0.032	-0.003	56.753	0.000	0.000	0.000	0.000	0.000	0.000
308	A	318	LYS	1	0.710	0.851	53.931	0.010	0.010	0.000	0.000	0.000	0.000
309	A	319	MET	0	-0.010	0.026	48.855	0.000	0.000	0.000	0.000	0.000	0.000
310	A	320	GLU	-1	-0.924	-0.968	52.184	0.006	0.006	0.000	0.000	0.000	0.000
311	A	321	ASP	-1	-0.787	-0.878	50.742	0.012	0.012	0.000	0.000	0.000	0.000
312	A	322	GLY	0	-0.011	-0.020	50.975	0.000	0.000	0.000	0.000	0.000	0.000
313	A	323	GLU	-1	-0.754	-0.861	51.975	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	324	PHE	0	-0.042	-0.021	52.116	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	325	TRP	0	0.031	0.023	53.767	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	326	MET	0	0.003	0.016	53.245	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	327	SER	0	-0.003	-0.046	56.234	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	328	PHE	0	0.002	0.001	50.642	0.000	0.000	0.000	0.000	0.000	0.000
319	A	329	ARG	0	-0.031	-0.003	55.632	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	330	ASP	-1	-0.773	-0.909	50.898	-0.021	-0.021	0.000	0.000	0.000	0.000
321	A	331	PHE	0	-0.025	-0.013	50.257	0.000	0.000	0.000	0.000	0.000	0.000
322	A	332	ILE	0	-0.073	-0.038	53.042	0.000	0.000	0.000	0.000	0.000	0.000
323	A	333	ARG	0	-0.092	-0.033	54.132	0.001	0.001	0.000	0.000	0.000	0.000
324	A	334	GLH	0	0.085	0.029	48.724	0.001	0.001	0.000	0.000	0.000	0.000
325	A	335	PHE	0	-0.057	-0.019	44.778	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	336	THR	0	-0.047	-0.039	42.732	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	337	LYS	1	0.818	0.923	42.344	0.042	0.042	0.000	0.000	0.000	0.000
328	A	338	LEU	0	0.009	-0.002	37.344	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	339	GLU	-1	-0.774	-0.915	38.181	-0.039	-0.039	0.000	0.000	0.000	0.000
330	A	340	ILE	0	0.002	0.010	33.162	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	341	CYS	0	-0.059	-0.026	35.101	0.006	0.006	0.000	0.000	0.000	0.000
332	A	342	ASN	0	0.044	0.029	33.047	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	343	LEU	0	0.024	0.019	26.955	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	344	THR	0	-0.043	-0.031	31.541	0.006	0.006	0.000	0.000	0.000	0.000
335	A	345	PRO	0	-0.065	-0.063	29.768	0.006	0.006	0.000	0.000	0.000	0.000
336	A	346	ASP	-1	-0.836	-0.889	28.637	-0.036	-0.036	0.000	0.000	0.000	0.000
337	A	347	ALA	0	0.079	0.046	31.857	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	348	LEU	0	0.002	0.011	33.625	0.003	0.003	0.000	0.000	0.000	0.000
339	A	349	LYS	1	0.820	0.889	30.508	0.027	0.027	0.000	0.000	0.000	0.000
340	A	350	SER	0	0.005	0.007	36.172	0.004	0.004	0.000	0.000	0.000	0.000
341	A	351	ARG	1	0.898	0.954	39.908	0.027	0.027	0.000	0.000	0.000	0.000
342	A	352	THR	0	0.013	0.003	40.682	0.002	0.002	0.000	0.000	0.000	0.000
343	A	353	LEU	0	0.022	0.030	42.344	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	354	ARG	1	0.822	0.918	42.424	0.042	0.042	0.000	0.000	0.000	0.000
345	A	355	ASN	0	0.010	0.013	37.164	0.005	0.005	0.000	0.000	0.000	0.000
346	A	356	TRP	0	0.095	0.046	35.061	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	357	ASN	0	-0.067	-0.038	34.800	0.004	0.004	0.000	0.000	0.000	0.000
348	A	358	THR	0	0.043	0.020	28.823	0.002	0.002	0.000	0.000	0.000	0.000
349	A	359	THR	0	-0.030	0.000	27.901	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	360	PHE	0	-0.009	-0.004	20.521	0.015	0.015	0.000	0.000	0.000	0.000
351	A	361	TYR	0	-0.015	-0.020	22.237	-0.014	-0.014	0.000	0.000	0.000	0.000
352	A	362	GLU	-1	-0.827	-0.888	16.626	-0.339	-0.339	0.000	0.000	0.000	0.000
353	A	363	GLY	0	-0.013	-0.006	18.501	-0.023	-0.023	0.000	0.000	0.000	0.000
354	A	364	THR	0	-0.008	0.013	14.607	0.027	0.027	0.000	0.000	0.000	0.000
355	A	365	TRP	0	-0.030	-0.007	18.069	0.014	0.014	0.000	0.000	0.000	0.000
356	A	366	ARG	1	0.807	0.877	12.396	0.671	0.671	0.000	0.000	0.000	0.000
357	A	367	ARG	1	1.000	0.978	18.327	0.295	0.295	0.000	0.000	0.000	0.000
358	A	368	GLY	0	-0.002	-0.005	19.723	-0.039	-0.039	0.000	0.000	0.000	0.000
359	A	369	SER	0	-0.035	-0.022	19.176	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	370	THR	0	0.007	0.003	19.688	0.000	0.000	0.000	0.000	0.000	0.000
361	A	371	ALA	0	0.016	0.029	21.463	0.021	0.021	0.000	0.000	0.000	0.000
362	A	372	GLY	0	0.037	0.005	23.166	0.020	0.020	0.000	0.000	0.000	0.000
363	A	373	GLY	0	0.023	0.038	26.682	0.017	0.017	0.000	0.000	0.000	0.000
364	A	374	CYS	0	-0.036	-0.002	28.654	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	375	ARG	1	0.888	0.910	31.632	0.112	0.112	0.000	0.000	0.000	0.000
366	A	376	ASN	0	-0.037	-0.024	34.692	0.003	0.003	0.000	0.000	0.000	0.000
367	A	377	TYR	0	0.014	0.013	31.888	0.007	0.007	0.000	0.000	0.000	0.000
368	A	378	PRO	0	0.017	0.008	32.843	-0.013	-0.013	0.000	0.000	0.000	0.000
369	A	379	ALA	0	-0.028	-0.016	33.197	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	380	THR	0	0.001	-0.017	28.291	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	381	PHE	0	-0.023	0.014	28.834	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	382	TRP	0	0.024	0.006	29.133	-0.013	-0.013	0.000	0.000	0.000	0.000
373	A	383	VAL	0	-0.028	-0.008	24.852	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	384	ASN	0	-0.040	-0.014	24.586	-0.042	-0.042	0.000	0.000	0.000	0.000
375	A	385	PRO	0	0.051	0.020	21.675	0.004	0.004	0.000	0.000	0.000	0.000
376	A	386	GLN	0	-0.082	-0.045	24.414	0.034	0.034	0.000	0.000	0.000	0.000
377	A	387	PHE	0	0.065	0.032	22.733	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	388	LYS	1	0.793	0.893	28.458	0.196	0.196	0.000	0.000	0.000	0.000
379	A	389	ILE	0	0.034	0.019	31.316	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	390	ARG	1	0.741	0.839	34.073	0.120	0.120	0.000	0.000	0.000	0.000
381	A	391	LEU	0	0.000	0.010	37.065	0.002	0.002	0.000	0.000	0.000	0.000
382	A	392	GLU	-1	-0.779	-0.872	39.947	-0.101	-0.101	0.000	0.000	0.000	0.000
383	A	393	GLU	-1	-0.798	-0.884	42.357	-0.069	-0.069	0.000	0.000	0.000	0.000
384	A	394	VAL	0	0.031	-0.004	43.590	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	395	ASP	-1	-0.822	-0.865	43.779	-0.070	-0.070	0.000	0.000	0.000	0.000
386	A	396	ASP	-1	-0.849	-0.891	46.176	-0.050	-0.050	0.000	0.000	0.000	0.000
387	A	397	ALA	0	-0.013	-0.020	49.010	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	398	ASP	-1	-0.863	-0.914	51.743	-0.040	-0.040	0.000	0.000	0.000	0.000
389	A	399	ASP	-1	-0.841	-0.910	52.968	-0.032	-0.032	0.000	0.000	0.000	0.000
390	A	400	TYR	0	-0.151	-0.102	55.010	0.001	0.001	0.000	0.000	0.000	0.000
391	A	401	ASP	-1	-0.818	-0.862	54.025	-0.041	-0.041	0.000	0.000	0.000	0.000
392	A	402	SER	0	-0.041	-0.028	53.307	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	403	ARG	1	0.784	0.874	48.891	0.048	0.048	0.000	0.000	0.000	0.000
394	A	404	GLU	-1	-0.841	-0.918	49.919	-0.065	-0.065	0.000	0.000	0.000	0.000
395	A	405	SER	0	-0.087	-0.055	49.507	0.001	0.001	0.000	0.000	0.000	0.000
396	A	406	GLY	0	0.023	0.018	46.624	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	407	CYS	0	-0.022	-0.005	42.364	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	408	SER	0	-0.072	-0.056	41.047	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	409	PHE	0	-0.027	-0.039	34.625	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	410	LEU	0	-0.008	0.020	33.463	0.000	0.000	0.000	0.000	0.000	0.000
401	A	411	LEU	0	-0.054	-0.019	30.372	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	412	ALA	0	0.036	-0.001	29.656	0.009	0.009	0.000	0.000	0.000	0.000
403	A	413	LEU	0	-0.026	-0.008	24.913	-0.015	-0.015	0.000	0.000	0.000	0.000
404	A	414	MET	0	-0.022	0.000	23.484	0.012	0.012	0.000	0.000	0.000	0.000
405	A	415	GLN	0	-0.012	-0.012	21.900	-0.036	-0.036	0.000	0.000	0.000	0.000
406	A	416	LYS	1	0.813	0.883	15.799	0.335	0.335	0.000	0.000	0.000	0.000
407	A	427	ASP	-1	-0.976	-0.993	24.754	-0.060	-0.060	0.000	0.000	0.000	0.000
408	A	428	MET	0	-0.009	-0.005	20.467	-0.014	-0.014	0.000	0.000	0.000	0.000
409	A	429	GLU	-1	-0.781	-0.870	23.772	-0.146	-0.146	0.000	0.000	0.000	0.000
410	A	430	THR	0	-0.027	-0.021	25.748	0.010	0.010	0.000	0.000	0.000	0.000
411	A	431	ILE	0	-0.028	-0.022	25.180	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	432	GLY	0	0.050	0.004	28.493	0.017	0.017	0.000	0.000	0.000	0.000
413	A	433	PHE	0	0.020	0.010	29.538	-0.017	-0.017	0.000	0.000	0.000	0.000
414	A	434	ALA	0	-0.026	-0.007	31.739	0.014	0.014	0.000	0.000	0.000	0.000
415	A	435	VAL	0	0.014	0.022	33.492	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	436	TYR	0	0.012	0.014	35.424	0.008	0.008	0.000	0.000	0.000	0.000
417	A	437	GLN	0	0.049	0.038	37.428	0.002	0.002	0.000	0.000	0.000	0.000
418	A	438	VAL	0	0.001	0.000	35.899	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	439	PRO	0	-0.027	-0.014	38.463	0.008	0.008	0.000	0.000	0.000	0.000
420	A	440	ARG	1	0.791	0.870	40.340	0.134	0.134	0.000	0.000	0.000	0.000
421	A	441	GLU	-1	-0.806	-0.875	36.877	-0.139	-0.139	0.000	0.000	0.000	0.000
422	A	442	LEU	0	0.019	0.014	36.555	-0.008	-0.008	0.000	0.000	0.000	0.000
423	A	443	ALA	0	-0.004	-0.027	33.910	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	444	GLY	0	0.035	0.022	31.933	-0.011	-0.011	0.000	0.000	0.000	0.000
425	A	445	GLN	0	-0.051	-0.039	32.758	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	446	PRO	0	-0.033	0.008	32.838	0.002	0.002	0.000	0.000	0.000	0.000
427	A	447	VAL	0	-0.061	-0.019	29.710	0.008	0.008	0.000	0.000	0.000	0.000
428	A	448	HIS	1	0.860	0.940	25.854	0.292	0.292	0.000	0.000	0.000	0.000
429	A	449	LEU	0	0.010	0.010	29.521	0.000	0.000	0.000	0.000	0.000	0.000
430	A	450	LYS	1	0.895	0.930	29.478	0.243	0.243	0.000	0.000	0.000	0.000
431	A	451	ARG	1	0.872	0.919	32.879	0.176	0.176	0.000	0.000	0.000	0.000
432	A	452	ASP	-1	-0.819	-0.912	34.219	-0.149	-0.149	0.000	0.000	0.000	0.000
433	A	453	PHE	0	-0.005	0.015	35.586	0.010	0.010	0.000	0.000	0.000	0.000
434	A	454	PHE	0	0.021	0.003	32.227	0.009	0.009	0.000	0.000	0.000	0.000
435	A	455	LEU	0	-0.060	-0.020	37.083	0.006	0.006	0.000	0.000	0.000	0.000
436	A	456	ALA	0	-0.026	-0.006	39.913	0.007	0.007	0.000	0.000	0.000	0.000
437	A	457	ASN	0	-0.073	-0.036	40.007	0.008	0.008	0.000	0.000	0.000	0.000
438	A	458	ALA	0	0.012	0.005	41.176	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	459	SER	0	-0.051	-0.023	38.103	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	460	ARG	1	0.835	0.893	39.658	0.105	0.105	0.000	0.000	0.000	0.000
441	A	461	ALA	0	0.074	0.042	39.091	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	462	GLN	0	0.022	0.010	36.307	-0.010	-0.010	0.000	0.000	0.000	0.000
443	A	463	SER	0	0.026	0.016	33.629	0.002	0.002	0.000	0.000	0.000	0.000
444	A	464	GLU	-1	-0.884	-0.932	35.761	-0.070	-0.070	0.000	0.000	0.000	0.000
445	A	465	HIS	0	-0.055	-0.024	37.171	0.006	0.006	0.000	0.000	0.000	0.000
446	A	466	PHE	0	-0.037	-0.002	30.306	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	467	ILE	0	0.028	0.001	31.911	0.007	0.007	0.000	0.000	0.000	0.000
448	A	468	ASN	0	-0.020	0.004	28.497	-0.017	-0.017	0.000	0.000	0.000	0.000
449	A	469	LEU	0	0.018	0.019	28.869	0.010	0.010	0.000	0.000	0.000	0.000
450	A	470	ARG	1	0.820	0.874	24.992	0.031	0.031	0.000	0.000	0.000	0.000
451	A	471	GLH	0	-0.072	-0.068	26.934	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	472	VAL	0	0.024	0.030	28.382	0.009	0.009	0.000	0.000	0.000	0.000
453	A	473	SER	0	-0.015	-0.025	30.725	-0.010	-0.010	0.000	0.000	0.000	0.000
454	A	474	ASN	0	-0.035	-0.028	33.285	0.008	0.008	0.000	0.000	0.000	0.000
455	A	475	ARG	1	0.841	0.902	36.301	0.061	0.061	0.000	0.000	0.000	0.000
456	A	476	ILE	0	-0.022	0.002	35.763	0.003	0.003	0.000	0.000	0.000	0.000
457	A	477	ARG	1	0.861	0.893	39.617	0.066	0.066	0.000	0.000	0.000	0.000
458	A	478	LEU	0	-0.066	-0.036	38.902	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	479	PRO	0	0.027	0.025	42.916	0.000	0.000	0.000	0.000	0.000	0.000
460	A	480	PRO	0	0.051	0.017	43.552	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	481	GLY	0	-0.013	0.004	42.180	0.001	0.001	0.000	0.000	0.000	0.000
462	A	482	GLU	-1	-0.809	-0.892	36.151	-0.149	-0.149	0.000	0.000	0.000	0.000
463	A	483	TYR	0	-0.037	-0.040	36.780	0.003	0.003	0.000	0.000	0.000	0.000
464	A	484	ILE	0	0.002	0.004	31.916	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	485	VAL	0	0.000	-0.014	29.910	0.011	0.011	0.000	0.000	0.000	0.000
466	A	486	VAL	0	-0.003	0.001	28.672	-0.016	-0.016	0.000	0.000	0.000	0.000
467	A	487	PRO	0	0.012	0.018	25.463	0.018	0.018	0.000	0.000	0.000	0.000
468	A	488	SER	0	-0.040	-0.048	26.023	-0.017	-0.017	0.000	0.000	0.000	0.000
469	A	489	THR	0	0.101	0.042	23.896	0.009	0.009	0.000	0.000	0.000	0.000
470	A	490	PHE	0	0.005	-0.004	26.898	0.002	0.002	0.000	0.000	0.000	0.000
471	A	491	GLU	-1	-0.823	-0.895	28.314	-0.129	-0.129	0.000	0.000	0.000	0.000
472	A	492	PRO	0	-0.003	0.010	26.785	-0.013	-0.013	0.000	0.000	0.000	0.000
473	A	493	ASN	0	-0.044	-0.024	23.434	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	494	LYS	1	0.837	0.929	22.691	0.137	0.137	0.000	0.000	0.000	0.000
475	A	495	GLU	-1	-0.819	-0.912	17.359	-0.449	-0.449	0.000	0.000	0.000	0.000
476	A	496	GLY	0	0.026	0.019	17.561	0.037	0.037	0.000	0.000	0.000	0.000
477	A	497	ASP	-1	-0.802	-0.877	14.036	-0.615	-0.615	0.000	0.000	0.000	0.000
478	A	498	PHE	0	-0.059	-0.034	17.616	0.054	0.054	0.000	0.000	0.000	0.000
479	A	499	LEU	0	0.047	0.028	19.663	-0.033	-0.033	0.000	0.000	0.000	0.000
480	A	500	LEU	0	-0.026	-0.002	22.129	0.027	0.027	0.000	0.000	0.000	0.000
481	A	501	ARG	1	0.807	0.893	25.136	0.101	0.101	0.000	0.000	0.000	0.000
482	A	502	PHE	0	0.005	-0.005	27.726	0.006	0.006	0.000	0.000	0.000	0.000
483	A	503	PHE	0	0.055	0.014	29.249	0.000	0.000	0.000	0.000	0.000	0.000
484	A	504	SER	0	-0.005	-0.016	33.819	0.002	0.002	0.000	0.000	0.000	0.000
485	A	505	GLU	-1	-0.779	-0.917	37.196	-0.057	-0.057	0.000	0.000	0.000	0.000
486	A	506	LYS	1	0.778	0.898	40.025	0.065	0.065	0.000	0.000	0.000	0.000
487	A	507	LYS	1	0.799	0.883	37.754	0.067	0.067	0.000	0.000	0.000	0.000
488	A	508	ALA	0	0.006	0.011	35.830	0.001	0.001	0.000	0.000	0.000	0.000
489	A	509	GLY	0	-0.036	-0.002	33.775	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	510	THR	0	-0.010	-0.025	29.787	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	511	GLN	0	-0.006	0.001	25.940	-0.017	-0.017	0.000	0.000	0.000	0.000
492	A	512	GLU	-1	-0.776	-0.887	22.658	-0.339	-0.339	0.000	0.000	0.000	0.000
493	A	513	LEU	0	-0.087	-0.051	26.066	0.026	0.026	0.000	0.000	0.000	0.000
494	A	514	ASP	-1	-0.677	-0.828	22.456	-0.402	-0.402	0.000	0.000	0.000	0.000
495	A	515	ASP	-1	-0.848	-0.913	25.570	-0.276	-0.276	0.000	0.000	0.000	0.000
496	A	516	GLN	0	-0.016	-0.016	25.045	-0.029	-0.029	0.000	0.000	0.000	0.000
497	A	517	ILE	0	0.002	-0.006	20.303	0.004	0.004	0.000	0.000	0.000	0.000
498	A	518	GLN	0	-0.059	-0.027	24.687	0.021	0.021	0.000	0.000	0.000	0.000
499	A	519	ALA	0	0.048	0.019	26.348	-0.018	-0.018	0.000	0.000	0.000	0.000
500	A	520	ASN	0	-0.024	-0.007	28.330	0.012	0.012	0.000	0.000	0.000	0.000
501	A	521	LEU	0	-0.027	-0.013	31.005	-0.003	-0.003	0.000	0.000	0.000	0.000
502	A	522	PRO	0	0.041	0.030	29.735	-0.012	-0.012	0.000	0.000	0.000	0.000
503	A	541	SER	0	-0.012	-0.013	42.086	0.000	0.000	0.000	0.000	0.000	0.000
504	A	542	LYS	1	0.928	0.942	42.543	0.068	0.068	0.000	0.000	0.000	0.000
505	A	543	LEU	0	0.017	0.012	39.787	0.000	0.000	0.000	0.000	0.000	0.000
506	A	544	ALA	0	-0.022	-0.004	39.299	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	545	GLY	0	0.052	0.042	39.253	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	546	ASP	-1	-0.856	-0.921	37.498	-0.065	-0.065	0.000	0.000	0.000	0.000
509	A	547	ASP	-1	-0.860	-0.941	40.275	-0.045	-0.045	0.000	0.000	0.000	0.000
510	A	548	MET	0	-0.070	-0.040	41.003	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	549	GLU	-1	-0.930	-0.964	40.411	-0.075	-0.075	0.000	0.000	0.000	0.000
512	A	550	ILE	0	-0.034	0.006	36.495	-0.008	-0.008	0.000	0.000	0.000	0.000
513	A	551	SER	0	0.013	-0.024	35.643	0.002	0.002	0.000	0.000	0.000	0.000
514	A	552	VAL	0	-0.003	0.015	30.676	-0.008	-0.008	0.000	0.000	0.000	0.000
515	A	553	LYS	1	0.939	0.949	26.084	0.105	0.105	0.000	0.000	0.000	0.000
516	A	554	GLU	-1	-0.793	-0.891	28.996	-0.100	-0.100	0.000	0.000	0.000	0.000
517	A	555	LEU	0	0.023	0.020	30.763	0.004	0.004	0.000	0.000	0.000	0.000
518	A	556	GLN	0	0.018	-0.008	27.571	0.006	0.006	0.000	0.000	0.000	0.000
519	A	557	THR	0	-0.043	-0.018	31.288	0.004	0.004	0.000	0.000	0.000	0.000
520	A	558	ILE	0	0.004	0.006	34.887	0.001	0.001	0.000	0.000	0.000	0.000
521	A	559	LEU	0	-0.077	-0.033	31.286	0.001	0.001	0.000	0.000	0.000	0.000
522	A	560	ASN	0	-0.105	-0.056	32.103	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	570	ARG	1	0.955	0.969	36.359	0.113	0.113	0.000	0.000	0.000	0.000
524	A	571	THR	0	-0.014	-0.026	32.294	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	572	ASN	0	0.035	0.029	28.227	0.010	0.010	0.000	0.000	0.000	0.000
526	A	573	GLY	0	0.030	0.012	30.862	-0.004	-0.004	0.000	0.000	0.000	0.000
527	A	574	PHE	0	-0.011	-0.001	27.502	0.008	0.008	0.000	0.000	0.000	0.000
528	A	575	SER	0	0.062	0.021	23.516	0.007	0.007	0.000	0.000	0.000	0.000
529	A	576	LEU	0	0.047	0.021	24.276	-0.006	-0.006	0.000	0.000	0.000	0.000
530	A	577	GLU	-1	-0.806	-0.879	19.435	-0.208	-0.208	0.000	0.000	0.000	0.000
531	A	578	SER	0	-0.029	-0.043	21.834	-0.028	-0.028	0.000	0.000	0.000	0.000
532	A	579	CYS	0	-0.081	-0.038	23.835	0.005	0.005	0.000	0.000	0.000	0.000
533	A	580	ARG	1	0.872	0.919	19.216	0.227	0.227	0.000	0.000	0.000	0.000
534	A	581	SER	0	0.050	0.028	21.652	-0.016	-0.016	0.000	0.000	0.000	0.000
535	A	582	MET	0	-0.041	-0.021	23.071	0.004	0.004	0.000	0.000	0.000	0.000
536	A	583	VAL	0	-0.055	-0.027	26.002	0.007	0.007	0.000	0.000	0.000	0.000
537	A	584	ASN	0	-0.005	-0.005	23.247	0.006	0.006	0.000	0.000	0.000	0.000
538	A	585	LEU	0	-0.066	-0.031	25.613	0.000	0.000	0.000	0.000	0.000	0.000
539	A	586	MET	0	-0.095	-0.041	27.126	0.008	0.008	0.000	0.000	0.000	0.000
540	A	587	ASP	-1	-0.839	-0.909	29.697	-0.149	-0.149	0.000	0.000	0.000	0.000
541	A	588	ARG	1	0.779	0.884	25.176	0.211	0.211	0.000	0.000	0.000	0.000
542	A	589	ASP	-1	-0.800	-0.875	28.063	-0.096	-0.096	0.000	0.000	0.000	0.000
543	A	590	GLY	0	-0.037	-0.015	27.643	-0.010	-0.010	0.000	0.000	0.000	0.000
544	A	591	ASN	0	-0.011	-0.028	28.694	0.009	0.009	0.000	0.000	0.000	0.000
545	A	592	GLY	0	-0.030	-0.016	28.195	-0.005	-0.005	0.000	0.000	0.000	0.000
546	A	593	LYS	1	0.750	0.859	29.062	0.076	0.076	0.000	0.000	0.000	0.000
547	A	594	LEU	0	-0.015	-0.002	32.150	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	595	GLY	0	0.088	0.061	33.596	0.003	0.003	0.000	0.000	0.000	0.000
549	A	596	LEU	0	-0.032	-0.025	37.332	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	597	VAL	0	-0.025	-0.028	39.669	0.001	0.001	0.000	0.000	0.000	0.000
551	A	598	GLU	-1	-0.770	-0.892	35.353	-0.109	-0.109	0.000	0.000	0.000	0.000
552	A	599	PHE	0	0.031	0.016	35.119	-0.009	-0.009	0.000	0.000	0.000	0.000
553	A	600	ASN	0	-0.068	-0.033	36.633	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	601	ILE	0	-0.008	-0.002	34.806	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	602	LEU	0	0.024	0.014	30.155	-0.009	-0.009	0.000	0.000	0.000	0.000
556	A	603	TRP	0	0.024	0.008	33.683	-0.007	-0.007	0.000	0.000	0.000	0.000
557	A	604	ASN	0	-0.018	-0.022	35.994	0.000	0.000	0.000	0.000	0.000	0.000
558	A	605	ARG	1	0.853	0.930	29.397	0.218	0.218	0.000	0.000	0.000	0.000
559	A	606	ILE	0	0.039	0.022	30.847	-0.007	-0.007	0.000	0.000	0.000	0.000
560	A	607	ARG	1	0.908	0.948	32.759	0.118	0.118	0.000	0.000	0.000	0.000
561	A	608	ASN	0	-0.011	0.007	34.460	0.007	0.007	0.000	0.000	0.000	0.000
562	A	609	TYR	0	0.101	0.045	28.352	0.001	0.001	0.000	0.000	0.000	0.000
563	A	610	LEU	0	-0.018	0.000	32.105	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	611	THR	0	-0.051	-0.049	34.102	0.006	0.006	0.000	0.000	0.000	0.000
565	A	612	ILE	0	-0.021	0.006	31.534	0.007	0.007	0.000	0.000	0.000	0.000
566	A	613	PHE	0	0.056	0.030	28.034	0.007	0.007	0.000	0.000	0.000	0.000
567	A	614	ARG	1	0.791	0.881	32.510	0.142	0.142	0.000	0.000	0.000	0.000
568	A	615	LYS	1	0.832	0.920	35.628	0.157	0.157	0.000	0.000	0.000	0.000
569	A	616	PHE	0	0.046	0.027	32.281	0.002	0.002	0.000	0.000	0.000	0.000
570	A	617	ASP	-1	-0.701	-0.830	32.948	-0.145	-0.145	0.000	0.000	0.000	0.000
571	A	618	LEU	0	0.021	0.021	34.694	0.011	0.011	0.000	0.000	0.000	0.000
572	A	619	ASP	-1	-0.866	-0.944	37.129	-0.111	-0.111	0.000	0.000	0.000	0.000
573	A	620	LYS	1	0.666	0.829	36.694	0.117	0.117	0.000	0.000	0.000	0.000
574	A	621	SER	0	0.018	-0.002	33.371	0.003	0.003	0.000	0.000	0.000	0.000
575	A	622	GLY	0	-0.013	-0.006	32.363	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	623	SER	0	-0.051	-0.023	29.110	-0.015	-0.015	0.000	0.000	0.000	0.000
577	A	624	MET	0	-0.027	-0.008	26.889	0.015	0.015	0.000	0.000	0.000	0.000
578	A	625	SER	0	0.007	0.010	27.068	-0.017	-0.017	0.000	0.000	0.000	0.000
579	A	626	ALA	0	0.027	-0.001	22.506	0.000	0.000	0.000	0.000	0.000	0.000
580	A	627	TYR	0	0.014	-0.010	23.997	-0.022	-0.022	0.000	0.000	0.000	0.000
581	A	628	GLU	-1	-0.904	-0.952	26.066	-0.209	-0.209	0.000	0.000	0.000	0.000
582	A	629	MET	0	0.014	0.017	23.038	0.020	0.020	0.000	0.000	0.000	0.000
583	A	630	ARG	1	0.762	0.829	23.638	0.353	0.353	0.000	0.000	0.000	0.000
584	A	631	MET	0	-0.056	-0.032	26.524	0.014	0.014	0.000	0.000	0.000	0.000
585	A	632	ALA	0	-0.007	-0.002	27.979	0.010	0.010	0.000	0.000	0.000	0.000
586	A	633	ILE	0	0.005	-0.008	22.853	0.008	0.008	0.000	0.000	0.000	0.000
587	A	634	GLU	-1	-0.787	-0.858	27.211	-0.233	-0.233	0.000	0.000	0.000	0.000
588	A	635	ALA	0	-0.059	-0.032	30.099	0.013	0.013	0.000	0.000	0.000	0.000
589	A	636	ALA	0	-0.056	-0.029	28.536	0.013	0.013	0.000	0.000	0.000	0.000
590	A	637	GLY	0	-0.050	-0.017	30.511	0.002	0.002	0.000	0.000	0.000	0.000
591	A	638	PHE	0	-0.024	-0.015	25.177	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	639	LYS	1	0.857	0.930	26.847	0.250	0.250	0.000	0.000	0.000	0.000
593	A	640	LEU	0	0.028	0.005	21.008	-0.017	-0.017	0.000	0.000	0.000	0.000
594	A	641	PRO	0	0.071	0.037	20.032	0.012	0.012	0.000	0.000	0.000	0.000
595	A	642	CYS	0	0.016	0.032	20.591	-0.011	-0.011	0.000	0.000	0.000	0.000
596	A	643	GLN	0	0.031	0.019	12.971	-0.106	-0.106	0.000	0.000	0.000	0.000
597	A	644	LEU	0	0.022	0.004	16.015	-0.077	-0.077	0.000	0.000	0.000	0.000
598	A	645	HIS	0	-0.038	-0.025	17.867	0.020	0.020	0.000	0.000	0.000	0.000
599	A	646	GLN	0	-0.018	-0.018	15.342	-0.076	-0.076	0.000	0.000	0.000	0.000
600	A	647	VAL	0	0.016	0.007	12.092	-0.011	-0.011	0.000	0.000	0.000	0.000
601	A	648	ILE	0	-0.029	-0.009	14.510	0.011	0.011	0.000	0.000	0.000	0.000
602	A	649	VAL	0	-0.018	-0.019	17.428	0.028	0.028	0.000	0.000	0.000	0.000
603	A	650	ALA	0	0.017	0.013	13.303	0.044	0.044	0.000	0.000	0.000	0.000
604	A	651	ARG	1	0.801	0.892	12.220	0.573	0.573	0.000	0.000	0.000	0.000
605	A	652	PHE	0	-0.059	-0.041	14.710	0.056	0.056	0.000	0.000	0.000	0.000
606	A	653	ALA	0	-0.043	-0.014	18.477	0.055	0.055	0.000	0.000	0.000	0.000
607	A	654	ASP	-1	-0.848	-0.920	18.828	-0.278	-0.278	0.000	0.000	0.000	0.000
608	A	655	ASP	-1	-0.745	-0.831	18.554	-0.313	-0.313	0.000	0.000	0.000	0.000
609	A	656	GLU	-1	-0.962	-0.979	21.128	-0.178	-0.178	0.000	0.000	0.000	0.000
610	A	657	LEU	0	-0.087	-0.038	20.976	0.002	0.002	0.000	0.000	0.000	0.000
611	A	658	ILE	0	-0.021	-0.005	23.506	0.007	0.007	0.000	0.000	0.000	0.000
612	A	659	ILE	0	0.033	0.018	22.199	-0.020	-0.020	0.000	0.000	0.000	0.000
613	A	660	ASP	-1	-0.754	-0.863	24.201	-0.231	-0.231	0.000	0.000	0.000	0.000
614	A	661	PHE	0	0.005	-0.018	26.033	-0.015	-0.015	0.000	0.000	0.000	0.000
615	A	662	ASP	-1	-0.785	-0.843	24.538	-0.238	-0.238	0.000	0.000	0.000	0.000
616	A	663	ASN	0	0.011	-0.032	20.445	-0.042	-0.042	0.000	0.000	0.000	0.000
617	A	664	PHE	0	0.002	0.008	22.288	-0.027	-0.027	0.000	0.000	0.000	0.000
618	A	665	VAL	0	-0.014	-0.011	24.493	-0.016	-0.016	0.000	0.000	0.000	0.000
619	A	666	ARG	1	0.812	0.883	17.919	0.348	0.348	0.000	0.000	0.000	0.000
620	A	667	CYS	0	-0.038	-0.007	19.930	-0.018	-0.018	0.000	0.000	0.000	0.000
621	A	668	LEU	0	0.039	0.014	21.086	-0.017	-0.017	0.000	0.000	0.000	0.000
622	A	669	VAL	0	-0.056	-0.032	23.810	0.006	0.006	0.000	0.000	0.000	0.000
623	A	670	ARG	1	0.891	0.946	13.800	0.666	0.666	0.000	0.000	0.000	0.000
624	A	671	LEU	0	0.042	0.016	20.131	-0.014	-0.014	0.000	0.000	0.000	0.000
625	A	672	GLU	-1	-0.781	-0.865	21.838	-0.245	-0.245	0.000	0.000	0.000	0.000
626	A	673	ILE	0	-0.002	-0.002	21.328	0.015	0.015	0.000	0.000	0.000	0.000
627	A	674	LEU	0	0.002	0.013	16.846	0.016	0.016	0.000	0.000	0.000	0.000
628	A	675	PHE	0	0.047	0.018	20.720	0.002	0.002	0.000	0.000	0.000	0.000
629	A	676	LYS	1	0.822	0.907	23.629	0.280	0.280	0.000	0.000	0.000	0.000
630	A	677	ILE	0	0.015	0.012	20.044	0.020	0.020	0.000	0.000	0.000	0.000
631	A	678	PHE	0	-0.017	-0.007	19.229	0.021	0.021	0.000	0.000	0.000	0.000
632	A	679	LYS	1	0.767	0.850	22.643	0.270	0.270	0.000	0.000	0.000	0.000
633	A	680	GLN	0	-0.016	-0.002	25.768	0.012	0.012	0.000	0.000	0.000	0.000
634	A	681	LEU	0	-0.026	-0.012	20.790	0.020	0.020	0.000	0.000	0.000	0.000
635	A	682	ASP	-1	-0.715	-0.829	24.423	-0.242	-0.242	0.000	0.000	0.000	0.000
636	A	683	PRO	0	-0.003	0.001	26.230	0.002	0.002	0.000	0.000	0.000	0.000
637	A	684	GLU	-1	-0.984	-0.990	29.964	-0.129	-0.129	0.000	0.000	0.000	0.000
638	A	685	ASN	0	-0.100	-0.050	28.418	-0.003	-0.003	0.000	0.000	0.000	0.000
639	A	686	THR	0	0.013	0.003	25.982	-0.004	-0.004	0.000	0.000	0.000	0.000
640	A	687	GLY	0	-0.006	0.006	24.611	-0.002	-0.002	0.000	0.000	0.000	0.000
641	A	688	THR	0	-0.074	-0.059	20.310	-0.039	-0.039	0.000	0.000	0.000	0.000
642	A	689	ILE	0	-0.005	0.017	17.285	0.024	0.024	0.000	0.000	0.000	0.000
643	A	690	GLN	0	-0.028	-0.028	19.064	-0.009	-0.009	0.000	0.000	0.000	0.000
644	A	691	LEU	0	0.006	0.002	15.176	-0.003	-0.003	0.000	0.000	0.000	0.000
645	A	692	ASP	-1	-0.736	-0.833	16.742	-0.151	-0.151	0.000	0.000	0.000	0.000
646	A	693	LEU	0	-0.008	-0.001	12.885	-0.036	-0.036	0.000	0.000	0.000	0.000
647	A	694	ILE	0	-0.031	-0.020	15.348	-0.015	-0.015	0.000	0.000	0.000	0.000
648	A	695	SER	0	-0.013	-0.047	17.813	-0.034	-0.034	0.000	0.000	0.000	0.000
649	A	696	TRP	0	-0.017	-0.012	9.282	-0.041	-0.041	0.000	0.000	0.000	0.000
650	A	697	LEU	0	-0.018	0.001	11.883	-0.067	-0.067	0.000	0.000	0.000	0.000
651	A	698	SER	0	-0.043	0.009	14.322	0.011	0.011	0.000	0.000	0.000	0.000
652	A	699	PHE	0	0.067	-0.005	16.570	-0.022	-0.022	0.000	0.000	0.000	0.000
653	A	700	SER	0	-0.055	-0.037	11.358	-0.032	-0.032	0.000	0.000	0.000	0.000
654	A	701	VAL	0	-0.077	-0.046	12.992	-0.053	-0.053	0.000	0.000	0.000	0.000
655	A	702	LEU	0	-0.028	0.008	15.641	0.047	0.047	0.000	0.000	0.000	0.000
656	A	710	MET	0	0.000	-0.010	26.576	0.000	0.000	0.000	0.000	0.000	0.000
657	A	711	HIS	0	-0.038	-0.030	23.226	-0.003	-0.003	0.000	0.000	0.000	0.000
658	A	712	TYR	0	0.028	0.019	22.213	0.011	0.011	0.000	0.000	0.000	0.000
659	A	713	SER	0	0.025	0.000	22.328	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	714	ASN	0	0.048	0.051	18.763	0.047	0.047	0.000	0.000	0.000	0.000
661	A	715	ILE	0	-0.062	-0.025	15.150	0.030	0.030	0.000	0.000	0.000	0.000
662	A	730	PHE	0	-0.031	-0.027	18.859	-0.008	-0.008	0.000	0.000	0.000	0.000
663	A	731	VAL	0	0.034	0.021	16.078	0.033	0.033	0.000	0.000	0.000	0.000
664	A	732	GLN	0	-0.050	-0.037	18.785	-0.007	-0.007	0.000	0.000	0.000	0.000
665	A	733	LEU	0	0.036	0.033	15.672	-0.011	-0.011	0.000	0.000	0.000	0.000
666	A	734	ALA	0	-0.011	-0.010	20.358	0.009	0.009	0.000	0.000	0.000	0.000
667	A	735	GLY	0	-0.058	-0.031	23.282	-0.014	-0.014	0.000	0.000	0.000	0.000
668	A	736	ASP	-1	-0.851	-0.921	18.188	-0.110	-0.110	0.000	0.000	0.000	0.000
669	A	737	ASP	-1	-0.939	-0.968	17.221	0.045	0.045	0.000	0.000	0.000	0.000
670	A	738	MET	0	-0.070	-0.049	12.428	0.028	0.028	0.000	0.000	0.000	0.000
671	A	739	GLU	-1	-0.860	-0.926	14.180	-0.242	-0.242	0.000	0.000	0.000	0.000
672	A	740	VAL	0	-0.030	-0.008	12.516	0.052	0.052	0.000	0.000	0.000	0.000
673	A	741	SER	0	0.023	-0.002	12.767	-0.108	-0.108	0.000	0.000	0.000	0.000
674	A	742	ALA	0	-0.017	-0.011	13.597	0.041	0.041	0.000	0.000	0.000	0.000
675	A	743	THR	0	-0.019	-0.034	14.427	0.045	0.045	0.000	0.000	0.000	0.000
676	A	744	GLU	-1	-0.829	-0.904	16.725	-0.043	-0.043	0.000	0.000	0.000	0.000
677	A	745	LEU	0	-0.014	-0.005	10.829	0.048	0.048	0.000	0.000	0.000	0.000
678	A	746	MET	0	0.008	-0.016	14.949	0.037	0.037	0.000	0.000	0.000	0.000
679	A	747	ASN	0	-0.088	-0.049	17.689	0.025	0.025	0.000	0.000	0.000	0.000
680	A	748	ILE	0	-0.048	-0.023	16.552	0.025	0.025	0.000	0.000	0.000	0.000
681	A	749	LEU	0	0.012	-0.004	13.748	0.031	0.031	0.000	0.000	0.000	0.000
682	A	750	ASN	0	0.020	0.029	17.622	0.023	0.023	0.000	0.000	0.000	0.000
683	A	751	LYS	1	0.844	0.906	20.648	-0.011	-0.011	0.000	0.000	0.000	0.000
684	A	752	VAL	0	0.013	-0.002	22.363	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	753	VAL	0	0.007	0.025	18.012	0.016	0.016	0.000	0.000	0.000	0.000
686	A	754	THR	0	0.014	0.010	18.754	0.037	0.037	0.000	0.000	0.000	0.000
687	A	755	ARG	1	0.887	0.912	20.788	-0.140	-0.140	0.000	0.000	0.000	0.000
688	A	756	HIS	0	0.038	0.028	24.626	-0.010	-0.010	0.000	0.000	0.000	0.000
689	A	757	PRO	0	-0.055	-0.038	27.031	0.002	0.002	0.000	0.000	0.000	0.000
690	A	758	ASP	-1	-0.823	-0.880	26.728	0.118	0.118	0.000	0.000	0.000	0.000
691	A	759	LEU	0	0.006	0.027	24.248	0.006	0.006	0.000	0.000	0.000	0.000
692	A	760	LYN	0	0.021	0.009	20.588	0.006	0.006	0.000	0.000	0.000	0.000
693	A	761	THR	0	-0.100	-0.040	23.748	0.015	0.015	0.000	0.000	0.000	0.000
694	A	762	ASP	-1	-0.867	-0.929	24.219	0.001	0.001	0.000	0.000	0.000	0.000
695	A	763	GLY	0	0.050	0.003	22.929	0.008	0.008	0.000	0.000	0.000	0.000
696	A	764	PHE	0	-0.031	0.013	15.648	-0.006	-0.006	0.000	0.000	0.000	0.000
697	A	765	GLY	0	0.020	0.004	18.362	0.004	0.004	0.000	0.000	0.000	0.000
698	A	766	ILE	0	0.080	0.024	17.304	-0.017	-0.017	0.000	0.000	0.000	0.000
699	A	767	ASP	-1	-0.780	-0.836	16.286	-0.431	-0.431	0.000	0.000	0.000	0.000
700	A	768	THR	0	0.012	0.011	14.079	-0.079	-0.079	0.000	0.000	0.000	0.000
701	A	769	CYS	0	-0.019	0.003	12.685	-0.037	-0.037	0.000	0.000	0.000	0.000
702	A	770	ARG	1	0.852	0.898	11.691	0.322	0.322	0.000	0.000	0.000	0.000
703	A	771	SER	0	-0.106	-0.048	11.080	-0.138	-0.138	0.000	0.000	0.000	0.000
704	A	772	MET	0	-0.015	-0.014	8.308	-0.203	-0.203	0.000	0.000	0.000	0.000
705	A	773	VAL	0	0.035	0.028	6.825	-0.146	-0.146	0.000	0.000	0.000	0.000
706	A	774	ALA	0	0.000	0.006	6.848	-0.342	-0.342	0.000	0.000	0.000	0.000
707	A	775	VAL	0	-0.046	-0.024	4.698	-0.581	-0.513	-0.001	-0.014	-0.053	0.000
708	A	776	MET	0	-0.046	-0.020	2.146	-2.521	-2.716	4.407	-1.753	-2.459	-0.006
709	A	777	ASP	-1	-0.687	-0.818	3.132	-3.467	-2.250	0.144	-0.477	-0.885	-0.008
710	A	778	SER	0	-0.060	-0.036	3.634	-0.822	-0.688	0.004	-0.055	-0.084	0.000
711	A	779	ASP	-1	-0.780	-0.862	5.196	-0.856	-0.816	-0.001	-0.001	-0.037	0.000
712	A	780	THR	0	-0.042	-0.013	8.792	0.274	0.274	0.000	0.000	0.000	0.000
713	A	781	THR	0	-0.003	-0.016	10.432	0.250	0.250	0.000	0.000	0.000	0.000
714	A	782	GLY	0	0.015	0.014	11.509	0.131	0.131	0.000	0.000	0.000	0.000
715	A	783	LYS	1	0.798	0.902	11.325	0.484	0.484	0.000	0.000	0.000	0.000
716	A	784	LEU	0	-0.044	-0.025	6.054	-0.206	-0.206	0.000	0.000	0.000	0.000
717	A	785	GLY	0	0.122	0.063	8.462	0.036	0.036	0.000	0.000	0.000	0.000
718	A	786	PHE	0	0.033	-0.001	9.972	0.127	0.127	0.000	0.000	0.000	0.000
719	A	787	GLU	-1	-0.785	-0.866	8.408	1.112	1.112	0.000	0.000	0.000	0.000
720	A	788	GLU	-1	-0.875	-0.949	4.567	0.912	0.966	-0.001	-0.010	-0.043	0.000
721	A	789	PHE	0	0.036	0.018	6.331	-0.043	-0.043	0.000	0.000	0.000	0.000
722	A	790	LYS	1	0.806	0.875	9.347	-0.948	-0.948	0.000	0.000	0.000	0.000
723	A	791	TYR	0	-0.068	-0.068	4.513	0.514	0.699	0.000	-0.032	-0.154	0.000
724	A	792	LEU	0	0.021	0.012	6.787	-0.053	-0.053	0.000	0.000	0.000	0.000
725	A	793	TRP	0	-0.006	-0.005	8.013	-0.143	-0.143	0.000	0.000	0.000	0.000
726	A	794	ASN	0	0.003	-0.019	10.956	-0.150	-0.150	0.000	0.000	0.000	0.000
727	A	795	ASN	0	-0.048	-0.017	7.854	-0.218	-0.218	0.000	0.000	0.000	0.000
728	A	796	ILE	0	-0.001	0.019	11.183	-0.104	-0.104	0.000	0.000	0.000	0.000
729	A	797	LYS	1	0.816	0.901	13.429	-0.324	-0.324	0.000	0.000	0.000	0.000
730	A	798	LYS	1	0.870	0.959	12.343	-0.811	-0.811	0.000	0.000	0.000	0.000
731	A	799	TRP	0	-0.013	-0.038	8.924	-0.035	-0.035	0.000	0.000	0.000	0.000
732	A	800	GLN	0	-0.037	-0.015	16.116	-0.068	-0.068	0.000	0.000	0.000	0.000
733	A	801	GLY	0	-0.033	-0.008	18.780	-0.035	-0.035	0.000	0.000	0.000	0.000
734	A	802	ILE	0	-0.027	-0.001	17.170	0.017	0.017	0.000	0.000	0.000	0.000
735	A	803	TYR	0	0.104	0.024	20.754	-0.022	-0.022	0.000	0.000	0.000	0.000
736	A	804	LYS	1	0.753	0.885	23.335	-0.132	-0.132	0.000	0.000	0.000	0.000
737	A	805	ARG	1	0.774	0.869	25.469	-0.131	-0.131	0.000	0.000	0.000	0.000
738	A	806	PHE	0	-0.018	-0.008	23.907	0.007	0.007	0.000	0.000	0.000	0.000
739	A	807	GLU	-1	-0.732	-0.845	24.527	0.131	0.131	0.000	0.000	0.000	0.000
740	A	808	THR	0	0.031	0.010	26.515	-0.006	-0.006	0.000	0.000	0.000	0.000
741	A	809	ASP	-1	-0.887	-0.936	28.633	0.068	0.068	0.000	0.000	0.000	0.000
742	A	810	ARG	1	0.700	0.810	28.794	-0.106	-0.106	0.000	0.000	0.000	0.000
743	A	811	SER	0	0.015	0.029	30.912	-0.009	-0.009	0.000	0.000	0.000	0.000
744	A	812	GLY	0	-0.012	-0.004	26.522	0.007	0.007	0.000	0.000	0.000	0.000
745	A	820	PRO	0	0.028	-0.013	25.041	0.004	0.004	0.000	0.000	0.000	0.000
746	A	821	GLY	0	0.041	0.044	22.411	-0.002	-0.002	0.000	0.000	0.000	0.000
747	A	822	ALA	0	-0.039	-0.040	20.471	0.021	0.021	0.000	0.000	0.000	0.000
748	A	823	PHE	0	0.069	0.028	15.214	0.036	0.036	0.000	0.000	0.000	0.000
749	A	824	GLU	-1	-0.778	-0.867	17.006	0.211	0.211	0.000	0.000	0.000	0.000
750	A	825	ALA	0	-0.036	-0.022	18.874	0.037	0.037	0.000	0.000	0.000	0.000
751	A	826	ALA	0	0.017	0.017	15.287	0.024	0.024	0.000	0.000	0.000	0.000
752	A	827	GLY	0	-0.010	-0.010	14.052	0.113	0.113	0.000	0.000	0.000	0.000
753	A	828	PHE	0	-0.008	0.000	9.935	0.008	0.008	0.000	0.000	0.000	0.000
754	A	829	HIS	0	-0.019	-0.023	15.346	-0.053	-0.053	0.000	0.000	0.000	0.000
755	A	830	LEU	0	-0.016	0.006	15.504	-0.011	-0.011	0.000	0.000	0.000	0.000
756	A	831	ASN	0	0.023	0.000	18.987	-0.002	-0.002	0.000	0.000	0.000	0.000
757	A	832	GLN	0	-0.016	-0.010	21.662	-0.012	-0.012	0.000	0.000	0.000	0.000
758	A	833	HIS	0	-0.037	-0.006	18.057	0.003	0.003	0.000	0.000	0.000	0.000
759	A	834	ILE	0	0.044	0.013	21.417	0.016	0.016	0.000	0.000	0.000	0.000
760	A	835	TYR	0	-0.043	-0.020	22.041	-0.002	-0.002	0.000	0.000	0.000	0.000
761	A	836	SER	0	0.000	0.012	20.395	0.005	0.005	0.000	0.000	0.000	0.000
762	A	845	GLU	-1	-0.842	-0.901	30.350	-0.008	-0.008	0.000	0.000	0.000	0.000
763	A	846	THR	0	-0.137	-0.101	31.471	-0.001	-0.001	0.000	0.000	0.000	0.000
764	A	847	GLY	0	0.006	-0.015	28.561	-0.003	-0.003	0.000	0.000	0.000	0.000
765	A	848	ASN	0	-0.077	-0.026	24.747	0.008	0.008	0.000	0.000	0.000	0.000
766	A	849	MET	0	-0.029	-0.007	19.175	0.018	0.018	0.000	0.000	0.000	0.000
767	A	850	ASP	-1	-0.767	-0.863	22.272	-0.009	-0.009	0.000	0.000	0.000	0.000
768	A	851	PHE	0	0.044	0.008	18.141	0.002	0.002	0.000	0.000	0.000	0.000
769	A	852	ASP	-1	-0.816	-0.914	17.962	-0.085	-0.085	0.000	0.000	0.000	0.000
770	A	853	ASN	0	0.004	-0.010	16.710	-0.031	-0.031	0.000	0.000	0.000	0.000
771	A	854	PHE	0	-0.052	-0.020	16.671	-0.003	-0.003	0.000	0.000	0.000	0.000
772	A	855	ILE	0	0.005	-0.001	13.290	0.027	0.027	0.000	0.000	0.000	0.000
773	A	856	SER	0	0.014	-0.016	12.216	0.024	0.024	0.000	0.000	0.000	0.000
774	A	857	CYS	0	-0.069	-0.021	11.763	-0.065	-0.065	0.000	0.000	0.000	0.000
775	A	858	LEU	0	0.002	0.000	11.949	-0.021	-0.021	0.000	0.000	0.000	0.000
776	A	859	VAL	0	0.004	0.004	6.878	0.116	0.116	0.000	0.000	0.000	0.000
777	A	860	ARG	1	0.873	0.927	7.173	0.605	0.605	0.000	0.000	0.000	0.000
778	A	861	LEU	0	-0.020	0.008	8.343	-0.113	-0.113	0.000	0.000	0.000	0.000
779	A	862	ASP	-1	-0.786	-0.874	5.763	2.305	2.305	0.000	0.000	0.000	0.000
780	A	863	ALA	0	0.022	0.020	3.604	0.110	0.284	0.005	-0.040	-0.138	0.000
781	A	864	MET	0	0.003	0.016	4.562	-0.837	-0.863	-0.001	-0.004	0.031	0.000
782	A	865	PHE	0	0.025	0.003	7.526	-0.046	-0.046	0.000	0.000	0.000	0.000
783	A	866	ARG	1	0.846	0.896	1.946	-27.750	-37.715	22.491	-5.917	-6.609	0.033
784	A	867	ALA	0	0.028	0.020	5.166	-0.252	-0.252	0.000	0.000	0.000	0.000
785	A	868	PHE	0	-0.013	0.002	5.911	0.158	0.158	0.000	0.000	0.000	0.000
786	A	869	ARG	1	0.891	0.933	6.282	-1.605	-1.605	0.000	0.000	0.000	0.000
787	A	870	SER	0	-0.052	-0.030	4.423	0.052	0.124	-0.001	-0.011	-0.059	0.000
788	A	871	LEU	0	-0.010	-0.002	6.853	-0.109	-0.109	0.000	0.000	0.000	0.000
789	A	872	ASP	-1	-0.823	-0.880	9.990	0.043	0.043	0.000	0.000	0.000	0.000
790	A	873	LYS	1	0.825	0.892	11.829	0.155	0.155	0.000	0.000	0.000	0.000
791	A	874	ASN	0	-0.042	-0.030	12.678	0.060	0.060	0.000	0.000	0.000	0.000
792	A	875	GLY	0	-0.022	0.003	14.782	0.012	0.012	0.000	0.000	0.000	0.000
793	A	876	THR	0	-0.077	-0.068	16.196	-0.010	-0.010	0.000	0.000	0.000	0.000
794	A	877	GLY	0	-0.005	-0.003	16.908	0.000	0.000	0.000	0.000	0.000	0.000
795	A	878	GLN	0	-0.074	-0.056	17.015	0.003	0.003	0.000	0.000	0.000	0.000
796	A	879	ILE	0	0.002	0.034	11.601	-0.005	-0.005	0.000	0.000	0.000	0.000
797	A	880	GLN	0	0.009	0.002	15.027	0.024	0.024	0.000	0.000	0.000	0.000
798	A	881	VAL	0	-0.008	0.012	13.133	-0.059	-0.059	0.000	0.000	0.000	0.000
799	A	882	ASN	0	0.050	0.013	16.369	0.074	0.074	0.000	0.000	0.000	0.000
800	A	883	ILE	0	0.008	-0.001	17.453	-0.073	-0.073	0.000	0.000	0.000	0.000
801	A	884	GLN	0	0.006	-0.001	16.644	0.016	0.016	0.000	0.000	0.000	0.000
802	A	885	GLU	-1	-0.730	-0.840	13.341	-0.748	-0.748	0.000	0.000	0.000	0.000
803	A	886	TRP	0	-0.005	-0.007	13.070	-0.187	-0.187	0.000	0.000	0.000	0.000
804	A	887	LEU	0	0.000	0.016	14.663	-0.068	-0.068	0.000	0.000	0.000	0.000
805	A	888	GLN	0	-0.004	-0.017	11.882	0.041	0.041	0.000	0.000	0.000	0.000
806	A	889	LEU	0	-0.011	-0.010	8.427	-0.216	-0.216	0.000	0.000	0.000	0.000
807	A	890	THR	0	-0.027	-0.027	10.779	-0.038	-0.038	0.000	0.000	0.000	0.000
808	A	891	MET	0	-0.030	-0.010	13.512	0.097	0.097	0.000	0.000	0.000	0.000
809	A	892	TYR	0	-0.053	-0.030	8.311	0.292	0.292	0.000	0.000	0.000	0.000
810	A	893	SER	0	-0.013	-0.002	8.937	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)