FMO DATABASE

FMODB ID: GVV21

Calculation Name: 2QO3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2s, 3r)-3-hydroxy-4-oxo-7,10-trans,trans-dodecadienamide | acetate ion | chloride ion

Ligand 3-letter code: CER | ACT | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QO3

Chain ID: A

ChEMBL ID:

UniProt ID: Q03132

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	880
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-20906399.880115
FMO2-HF: Nuclear repulsion	20581780.284211
FMO2-HF: Total energy	-324619.595904
FMO2-MP2: Total energy	-325573.980236

3D Structure Molmil

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:29:GLU)

Summations of interaction energy for fragment #1(A:29:GLU)

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.
1.269	9.821	3.673	-4.327	-7.897	0.004

Interaction energy analysis for fragmet #1(A:29:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.048

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	31	ASP	-1	-0.723	-0.826	3.863	-2.205	0.553	-0.025	-1.156	-1.577	-0.003
4	A	32	PRO	0	-0.037	-0.002	4.581	-1.116	-0.942	-0.001	-0.012	-0.161	0.000
264	A	292	ARG	1	0.855	0.922	2.353	-27.051	-23.954	3.572	-2.321	-4.348	0.012
296	A	324	CYS	0	-0.103	-0.040	4.593	-1.398	-1.241	-0.001	-0.018	-0.137	0.000
297	A	325	GLY	0	-0.038	-0.006	3.027	0.400	1.769	0.122	-0.656	-0.835	-0.006
298	A	326	LEU	0	-0.016	-0.003	3.900	3.925	4.626	0.008	-0.135	-0.575	0.001
408	A	436	ARG	1	0.861	0.904	4.236	-20.610	-20.475	-0.001	-0.028	-0.105	0.000
426	A	454	GLU	-1	-0.801	-0.888	4.796	23.622	23.783	-0.001	-0.001	-0.159	0.000
5	A	33	ILE	0	0.026	0.021	6.449	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	34	ALA	0	-0.023	0.002	10.032	1.089	1.089	0.000	0.000	0.000	0.000
7	A	35	ILE	0	-0.003	-0.010	12.018	-0.307	-0.307	0.000	0.000	0.000	0.000
8	A	36	VAL	0	0.015	-0.009	15.040	0.229	0.229	0.000	0.000	0.000	0.000
9	A	37	SER	0	0.011	-0.012	17.759	0.000	0.000	0.000	0.000	0.000	0.000
10	A	38	MET	0	-0.022	-0.011	19.957	0.071	0.071	0.000	0.000	0.000	0.000
11	A	39	ALA	0	0.037	0.026	22.817	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	40	CYS	0	-0.035	-0.019	26.098	0.050	0.050	0.000	0.000	0.000	0.000
13	A	41	ARG	1	0.732	0.825	28.668	-0.336	-0.336	0.000	0.000	0.000	0.000
14	A	42	LEU	0	0.006	-0.005	27.714	0.013	0.013	0.000	0.000	0.000	0.000
15	A	43	PRO	0	0.010	-0.001	32.370	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	44	GLY	0	0.028	0.023	35.115	0.035	0.035	0.000	0.000	0.000	0.000
17	A	45	GLY	0	0.025	0.013	37.099	0.021	0.021	0.000	0.000	0.000	0.000
18	A	46	VAL	0	-0.063	-0.014	30.644	0.009	0.009	0.000	0.000	0.000	0.000
19	A	47	ASN	0	0.005	-0.010	32.136	0.038	0.038	0.000	0.000	0.000	0.000
20	A	48	THR	0	0.038	0.011	29.834	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	49	PRO	0	0.034	0.011	24.810	0.035	0.035	0.000	0.000	0.000	0.000
22	A	50	GLN	0	0.043	0.018	24.863	0.106	0.106	0.000	0.000	0.000	0.000
23	A	51	ARG	1	0.965	0.987	28.350	-0.461	-0.461	0.000	0.000	0.000	0.000
24	A	52	LEU	0	0.008	0.006	25.192	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	53	TRP	0	-0.003	-0.002	23.158	0.093	0.093	0.000	0.000	0.000	0.000
26	A	54	GLU	-1	-0.910	-0.969	27.277	0.847	0.847	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.020	0.016	30.578	0.023	0.023	0.000	0.000	0.000	0.000
28	A	56	LEU	0	-0.046	-0.034	24.539	0.033	0.033	0.000	0.000	0.000	0.000
29	A	57	ARG	1	0.800	0.896	27.845	-1.106	-1.106	0.000	0.000	0.000	0.000
30	A	58	GLU	-1	-0.945	-0.979	29.176	0.725	0.725	0.000	0.000	0.000	0.000
31	A	59	GLY	0	-0.033	-0.006	31.316	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	60	GLY	0	0.017	0.014	32.448	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	61	GLU	-1	-0.832	-0.923	33.143	0.688	0.688	0.000	0.000	0.000	0.000
34	A	62	THR	0	-0.012	-0.013	33.954	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	63	LEU	0	-0.055	-0.001	36.558	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	64	SER	0	-0.044	-0.029	38.771	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	65	GLY	0	0.025	-0.003	41.928	0.001	0.001	0.000	0.000	0.000	0.000
38	A	66	PHE	0	-0.019	-0.014	43.028	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	67	PRO	0	0.000	0.024	43.406	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	68	THR	0	-0.023	-0.030	45.955	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	69	ASP	-1	-0.851	-0.910	46.219	0.198	0.198	0.000	0.000	0.000	0.000
42	A	70	ARG	1	0.803	0.870	40.074	-0.273	-0.273	0.000	0.000	0.000	0.000
43	A	71	GLY	0	0.016	0.017	47.790	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	72	TRP	0	-0.019	-0.016	42.954	0.001	0.001	0.000	0.000	0.000	0.000
45	A	73	ASP	-1	-0.851	-0.931	50.551	0.159	0.159	0.000	0.000	0.000	0.000
46	A	74	LEU	0	0.016	-0.011	48.634	0.003	0.003	0.000	0.000	0.000	0.000
47	A	75	ALA	0	-0.053	-0.027	52.182	0.006	0.006	0.000	0.000	0.000	0.000
48	A	76	ARG	1	0.848	0.922	54.860	-0.139	-0.139	0.000	0.000	0.000	0.000
49	A	77	LEU	0	0.019	0.029	47.476	0.001	0.001	0.000	0.000	0.000	0.000
50	A	78	HIS	0	-0.009	0.004	48.690	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	79	HIS	0	0.015	-0.009	51.077	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	80	PRO	0	-0.017	-0.004	51.163	0.008	0.008	0.000	0.000	0.000	0.000
53	A	81	ASP	-1	-0.892	-0.947	51.260	0.242	0.242	0.000	0.000	0.000	0.000
54	A	82	PRO	0	-0.006	-0.010	47.560	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	83	ASP	-1	-0.846	-0.898	49.489	0.222	0.222	0.000	0.000	0.000	0.000
56	A	84	ASN	0	-0.073	-0.034	51.948	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	85	PRO	0	-0.009	-0.007	52.005	0.005	0.005	0.000	0.000	0.000	0.000
58	A	86	GLY	0	-0.015	-0.013	51.014	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	87	THR	0	-0.026	0.005	50.579	0.004	0.004	0.000	0.000	0.000	0.000
60	A	88	SER	0	0.030	0.001	45.857	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	89	TYR	0	-0.029	-0.012	42.942	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	90	VAL	0	-0.023	0.003	41.996	0.007	0.007	0.000	0.000	0.000	0.000
63	A	91	ASP	-1	-0.860	-0.936	45.452	0.323	0.323	0.000	0.000	0.000	0.000
64	A	92	LYS	1	0.893	0.946	41.831	-0.398	-0.398	0.000	0.000	0.000	0.000
65	A	93	GLY	0	0.076	0.018	38.985	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	94	GLY	0	0.033	0.038	36.074	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	95	PHE	0	-0.022	-0.020	36.694	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	96	LEU	0	-0.025	-0.021	34.185	0.018	0.018	0.000	0.000	0.000	0.000
69	A	97	ASP	-1	-0.869	-0.939	38.128	0.362	0.362	0.000	0.000	0.000	0.000
70	A	98	ASP	-1	-0.907	-0.961	40.045	0.196	0.196	0.000	0.000	0.000	0.000
71	A	99	ALA	0	-0.029	-0.009	39.341	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	100	ALA	0	0.011	0.003	40.362	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	101	GLY	0	0.006	0.011	42.346	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	102	PHE	0	-0.008	-0.019	37.723	0.005	0.005	0.000	0.000	0.000	0.000
75	A	103	ASP	-1	-0.800	-0.894	40.436	0.055	0.055	0.000	0.000	0.000	0.000
76	A	104	ALA	0	-0.008	-0.015	41.038	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.935	-0.964	42.812	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	106	PHE	0	-0.005	0.007	36.067	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	107	PHE	0	0.004	-0.013	34.626	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	108	GLY	0	0.003	0.019	39.576	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	109	VAL	0	-0.051	-0.018	40.383	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	110	SER	0	0.037	0.017	43.400	0.016	0.016	0.000	0.000	0.000	0.000
83	A	111	PRO	0	0.038	-0.006	46.503	0.006	0.006	0.000	0.000	0.000	0.000
84	A	112	ARG	1	0.782	0.866	48.531	0.048	0.048	0.000	0.000	0.000	0.000
85	A	113	GLU	-1	-0.805	-0.885	42.329	-0.078	-0.078	0.000	0.000	0.000	0.000
86	A	114	ALA	0	0.008	-0.010	43.435	0.008	0.008	0.000	0.000	0.000	0.000
87	A	115	ALA	0	-0.023	-0.007	44.250	0.016	0.016	0.000	0.000	0.000	0.000
88	A	116	ALA	0	0.028	0.025	45.705	0.011	0.011	0.000	0.000	0.000	0.000
89	A	117	MET	0	-0.082	-0.025	38.302	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	118	ASP	-1	-0.774	-0.875	37.450	0.126	0.126	0.000	0.000	0.000	0.000
91	A	119	PRO	0	-0.003	0.002	38.738	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	120	GLN	0	-0.055	-0.055	33.962	0.046	0.046	0.000	0.000	0.000	0.000
93	A	121	GLN	0	0.037	0.005	34.128	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.811	0.919	35.248	-0.103	-0.103	0.000	0.000	0.000	0.000
95	A	123	LEU	0	0.051	0.017	33.947	0.003	0.003	0.000	0.000	0.000	0.000
96	A	124	LEU	0	-0.019	0.013	29.042	0.023	0.023	0.000	0.000	0.000	0.000
97	A	125	LEU	0	-0.027	0.023	31.072	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	126	GLU	-1	-0.763	-0.845	32.884	0.181	0.181	0.000	0.000	0.000	0.000
99	A	127	THR	0	-0.038	-0.033	28.946	0.003	0.003	0.000	0.000	0.000	0.000
100	A	128	SER	0	-0.025	-0.043	27.661	0.013	0.013	0.000	0.000	0.000	0.000
101	A	129	TRP	0	0.016	0.000	28.236	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	130	GLU	-1	-0.787	-0.867	29.733	0.296	0.296	0.000	0.000	0.000	0.000
103	A	131	LEU	0	-0.064	-0.016	22.480	0.033	0.033	0.000	0.000	0.000	0.000
104	A	132	VAL	0	0.016	0.031	25.010	0.024	0.024	0.000	0.000	0.000	0.000
105	A	133	GLU	-1	-0.715	-0.858	26.453	0.134	0.134	0.000	0.000	0.000	0.000
106	A	134	ASN	0	-0.093	-0.058	25.399	0.004	0.004	0.000	0.000	0.000	0.000
107	A	135	ALA	0	-0.058	-0.023	22.377	0.084	0.084	0.000	0.000	0.000	0.000
108	A	136	GLY	0	-0.026	0.008	23.243	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	137	ILE	0	-0.032	-0.019	22.249	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	138	ASP	-1	-0.785	-0.885	26.801	-0.112	-0.112	0.000	0.000	0.000	0.000
111	A	139	PRO	0	-0.023	-0.023	29.233	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	140	HIS	0	0.032	0.012	30.290	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	141	SER	0	-0.081	-0.051	28.422	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	142	LEU	0	-0.005	-0.005	24.692	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	143	ARG	1	0.899	0.950	28.116	0.219	0.219	0.000	0.000	0.000	0.000
116	A	144	GLY	0	0.023	0.026	30.496	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	145	THR	0	-0.025	-0.001	24.033	-0.100	-0.100	0.000	0.000	0.000	0.000
118	A	146	ALA	0	0.006	0.010	22.804	0.050	0.050	0.000	0.000	0.000	0.000
119	A	147	THR	0	-0.007	-0.020	22.223	-0.139	-0.139	0.000	0.000	0.000	0.000
120	A	148	GLY	0	0.039	0.032	21.755	0.036	0.036	0.000	0.000	0.000	0.000
121	A	149	VAL	0	-0.040	-0.025	22.939	0.099	0.099	0.000	0.000	0.000	0.000
122	A	150	PHE	0	0.007	0.001	20.245	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	151	LEU	0	-0.004	-0.006	23.219	0.110	0.110	0.000	0.000	0.000	0.000
124	A	152	GLY	0	0.011	-0.010	25.437	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	153	VAL	0	-0.026	-0.016	26.824	0.041	0.041	0.000	0.000	0.000	0.000
126	A	154	ALA	0	0.039	0.027	30.676	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	155	LYS	1	0.931	0.963	33.763	0.014	0.014	0.000	0.000	0.000	0.000
128	A	156	PHE	0	0.035	0.030	34.435	0.014	0.014	0.000	0.000	0.000	0.000
129	A	157	GLY	0	0.026	0.008	39.373	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	158	TYR	0	-0.090	-0.072	41.674	0.003	0.003	0.000	0.000	0.000	0.000
131	A	159	GLY	0	0.043	0.010	43.536	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	160	GLU	-1	-1.029	-1.013	45.274	0.085	0.085	0.000	0.000	0.000	0.000
133	A	161	ASP	-1	-0.878	-0.945	47.079	0.038	0.038	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.061	-0.052	50.155	0.002	0.002	0.000	0.000	0.000	0.000
135	A	163	ALA	0	-0.026	-0.008	52.694	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	164	ALA	0	-0.059	-0.026	55.091	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	165	ALA	0	-0.005	0.005	51.602	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	166	GLU	-1	-0.881	-0.932	53.694	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	167	ASP	-1	-0.758	-0.873	48.363	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	168	VAL	0	-0.076	-0.025	51.713	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	169	GLU	-1	-0.855	-0.917	48.499	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	170	GLY	0	-0.010	0.005	46.054	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	171	TYR	0	0.019	-0.004	44.873	0.004	0.004	0.000	0.000	0.000	0.000
144	A	172	SER	0	-0.034	-0.045	44.425	0.008	0.008	0.000	0.000	0.000	0.000
145	A	173	VAL	0	-0.035	-0.009	42.373	0.008	0.008	0.000	0.000	0.000	0.000
146	A	174	THR	0	-0.008	-0.011	40.242	0.002	0.002	0.000	0.000	0.000	0.000
147	A	175	GLY	0	0.047	0.033	39.478	0.001	0.001	0.000	0.000	0.000	0.000
148	A	176	VAL	0	0.023	0.012	39.698	0.021	0.021	0.000	0.000	0.000	0.000
149	A	177	ALA	0	-0.003	0.002	37.519	0.006	0.006	0.000	0.000	0.000	0.000
150	A	178	PRO	0	0.037	0.002	33.363	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	179	ALA	0	0.002	0.018	31.939	0.001	0.001	0.000	0.000	0.000	0.000
152	A	180	VAL	0	-0.015	0.005	32.479	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	181	ALA	0	0.001	0.009	31.917	0.002	0.002	0.000	0.000	0.000	0.000
154	A	182	SER	0	0.023	0.000	28.121	0.001	0.001	0.000	0.000	0.000	0.000
155	A	183	GLY	0	0.038	0.016	29.939	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	184	ARG	1	0.819	0.880	32.211	0.053	0.053	0.000	0.000	0.000	0.000
157	A	185	ILE	0	0.039	0.032	28.304	0.001	0.001	0.000	0.000	0.000	0.000
158	A	186	SER	0	0.011	0.000	29.152	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	187	TYR	0	-0.030	-0.006	30.723	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	188	THR	0	-0.042	-0.041	34.305	0.001	0.001	0.000	0.000	0.000	0.000
161	A	189	MET	0	-0.019	-0.012	28.995	0.014	0.014	0.000	0.000	0.000	0.000
162	A	190	GLY	0	-0.019	0.010	31.401	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.038	-0.017	26.404	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	192	GLU	-1	-0.915	-0.973	27.595	-0.573	-0.573	0.000	0.000	0.000	0.000
165	A	193	GLY	0	-0.015	0.006	23.922	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	194	PRO	0	-0.060	-0.029	21.930	0.090	0.090	0.000	0.000	0.000	0.000
167	A	195	SER	0	0.004	0.003	24.226	0.040	0.040	0.000	0.000	0.000	0.000
168	A	196	ILE	0	-0.057	-0.027	22.873	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	197	SER	0	-0.009	-0.011	25.926	0.045	0.045	0.000	0.000	0.000	0.000
170	A	198	VAL	0	-0.038	-0.026	23.762	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	199	ASP	-1	-0.817	-0.916	27.174	0.186	0.186	0.000	0.000	0.000	0.000
172	A	200	THR	0	-0.072	-0.046	24.538	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	201	ALA	0	0.026	0.027	27.896	0.053	0.053	0.000	0.000	0.000	0.000
174	A	202	CYS	-1	-0.834	-0.853	27.297	0.511	0.511	0.000	0.000	0.000	0.000
175	A	203	SER	0	-0.019	-0.029	22.979	0.059	0.059	0.000	0.000	0.000	0.000
176	A	204	SER	0	-0.040	-0.035	22.705	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	205	SER	0	-0.001	-0.016	22.032	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	206	LEU	0	-0.015	-0.005	17.584	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	207	VAL	0	-0.017	-0.001	18.267	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	208	ALA	0	0.006	0.005	19.423	-0.157	-0.157	0.000	0.000	0.000	0.000
181	A	209	LEU	0	0.017	0.008	14.716	-0.126	-0.126	0.000	0.000	0.000	0.000
182	A	210	HIS	0	-0.037	-0.031	13.298	-0.429	-0.429	0.000	0.000	0.000	0.000
183	A	211	LEU	0	-0.004	-0.009	15.054	-0.341	-0.341	0.000	0.000	0.000	0.000
184	A	212	ALA	0	0.032	0.027	17.178	-0.244	-0.244	0.000	0.000	0.000	0.000
185	A	213	VAL	0	-0.031	-0.019	10.636	-0.262	-0.262	0.000	0.000	0.000	0.000
186	A	214	GLU	-1	-0.917	-0.958	12.341	-3.668	-3.668	0.000	0.000	0.000	0.000
187	A	215	SER	0	-0.061	-0.056	13.716	-0.348	-0.348	0.000	0.000	0.000	0.000
188	A	216	LEU	0	-0.013	0.007	13.614	-0.163	-0.163	0.000	0.000	0.000	0.000
189	A	217	ARG	1	0.871	0.939	6.085	6.228	6.228	0.000	0.000	0.000	0.000
190	A	218	LYS	1	0.809	0.887	11.568	1.232	1.232	0.000	0.000	0.000	0.000
191	A	219	GLY	0	-0.028	-0.008	14.344	0.090	0.090	0.000	0.000	0.000	0.000
192	A	220	GLU	-1	-0.875	-0.901	16.551	-1.250	-1.250	0.000	0.000	0.000	0.000
193	A	221	SER	0	0.009	-0.007	18.010	0.277	0.277	0.000	0.000	0.000	0.000
194	A	222	SER	0	-0.029	-0.010	17.550	-0.233	-0.233	0.000	0.000	0.000	0.000
195	A	223	MET	0	0.009	0.002	17.741	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	224	ALA	0	-0.010	-0.013	18.087	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	225	VAL	0	0.032	0.032	19.682	0.149	0.149	0.000	0.000	0.000	0.000
198	A	226	VAL	0	-0.011	-0.011	18.262	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	227	GLY	0	0.025	-0.003	21.335	0.130	0.130	0.000	0.000	0.000	0.000
200	A	228	GLY	0	0.005	0.006	23.278	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	229	ALA	0	-0.025	-0.015	26.751	0.039	0.039	0.000	0.000	0.000	0.000
202	A	230	ALA	0	-0.003	0.000	30.449	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	231	VAL	0	-0.005	0.002	33.078	0.031	0.031	0.000	0.000	0.000	0.000
204	A	232	MET	0	-0.036	0.007	36.641	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	233	ALA	0	0.032	0.018	39.525	0.003	0.003	0.000	0.000	0.000	0.000
206	A	234	THR	0	0.017	0.027	42.469	0.002	0.002	0.000	0.000	0.000	0.000
207	A	235	PRO	0	0.030	0.009	42.826	0.013	0.013	0.000	0.000	0.000	0.000
208	A	236	GLY	0	0.015	0.019	43.523	0.014	0.014	0.000	0.000	0.000	0.000
209	A	237	VAL	0	0.072	0.032	37.847	0.004	0.004	0.000	0.000	0.000	0.000
210	A	238	PHE	0	0.050	0.011	39.542	0.017	0.017	0.000	0.000	0.000	0.000
211	A	239	VAL	0	-0.004	0.014	42.823	0.006	0.006	0.000	0.000	0.000	0.000
212	A	240	ASP	-1	-0.921	-0.969	42.273	0.195	0.195	0.000	0.000	0.000	0.000
213	A	241	PHE	0	-0.026	-0.032	36.701	0.005	0.005	0.000	0.000	0.000	0.000
214	A	242	SER	0	-0.002	-0.010	41.778	0.021	0.021	0.000	0.000	0.000	0.000
215	A	243	ARG	1	0.800	0.895	44.937	-0.218	-0.218	0.000	0.000	0.000	0.000
216	A	244	GLN	0	-0.057	-0.030	40.222	0.014	0.014	0.000	0.000	0.000	0.000
217	A	245	ARG	1	0.798	0.887	43.136	-0.259	-0.259	0.000	0.000	0.000	0.000
218	A	246	ALA	0	0.036	0.025	38.678	0.019	0.019	0.000	0.000	0.000	0.000
219	A	247	LEU	0	-0.045	-0.002	38.547	0.033	0.033	0.000	0.000	0.000	0.000
220	A	248	ALA	0	0.018	0.028	38.034	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	249	ALA	0	0.004	-0.012	40.046	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	250	ASP	-1	-0.871	-0.957	40.182	0.523	0.523	0.000	0.000	0.000	0.000
223	A	251	GLY	0	0.017	0.011	39.972	0.001	0.001	0.000	0.000	0.000	0.000
224	A	252	ARG	1	0.771	0.883	36.327	-0.565	-0.565	0.000	0.000	0.000	0.000
225	A	253	SER	0	0.041	0.014	31.974	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	254	LYS	1	0.818	0.925	32.363	-0.494	-0.494	0.000	0.000	0.000	0.000
227	A	255	ALA	0	-0.009	-0.008	28.415	0.001	0.001	0.000	0.000	0.000	0.000
228	A	256	PHE	0	-0.025	-0.028	25.062	0.058	0.058	0.000	0.000	0.000	0.000
229	A	257	GLY	0	0.069	0.056	30.523	0.018	0.018	0.000	0.000	0.000	0.000
230	A	258	ALA	0	-0.048	-0.032	33.953	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	259	GLY	0	-0.040	-0.018	37.018	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	260	ALA	0	-0.015	-0.009	34.577	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	261	ASP	-1	-0.887	-0.950	36.513	0.456	0.456	0.000	0.000	0.000	0.000
234	A	262	GLY	0	-0.017	0.003	36.727	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	263	PHE	0	-0.026	-0.020	32.294	0.038	0.038	0.000	0.000	0.000	0.000
236	A	264	GLY	0	0.048	0.042	34.835	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	265	PHE	0	-0.054	-0.027	34.151	0.040	0.040	0.000	0.000	0.000	0.000
238	A	266	SER	0	-0.012	-0.040	33.097	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	267	GLU	-1	-0.735	-0.814	34.187	0.287	0.287	0.000	0.000	0.000	0.000
240	A	268	GLY	0	0.007	-0.013	30.768	0.053	0.053	0.000	0.000	0.000	0.000
241	A	269	VAL	0	-0.047	-0.010	29.800	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	270	THR	0	-0.016	-0.008	23.996	0.003	0.003	0.000	0.000	0.000	0.000
243	A	271	LEU	0	0.004	0.002	23.652	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	272	VAL	0	0.010	-0.009	18.003	0.124	0.124	0.000	0.000	0.000	0.000
245	A	273	LEU	0	0.008	0.020	19.860	-0.127	-0.127	0.000	0.000	0.000	0.000
246	A	274	LEU	0	-0.029	-0.017	14.576	0.187	0.187	0.000	0.000	0.000	0.000
247	A	275	GLU	-1	-0.700	-0.853	14.647	-0.769	-0.769	0.000	0.000	0.000	0.000
248	A	276	ARG	1	0.845	0.930	10.105	4.600	4.600	0.000	0.000	0.000	0.000
249	A	277	LEU	0	-0.003	-0.005	7.943	0.334	0.334	0.000	0.000	0.000	0.000
250	A	278	SER	0	-0.031	-0.057	11.064	0.453	0.453	0.000	0.000	0.000	0.000
251	A	279	GLU	-1	-0.883	-0.938	12.821	-1.582	-1.582	0.000	0.000	0.000	0.000
252	A	280	ALA	0	0.030	0.030	14.123	0.211	0.211	0.000	0.000	0.000	0.000
253	A	281	ARG	1	0.817	0.894	13.383	-0.446	-0.446	0.000	0.000	0.000	0.000
254	A	282	ARG	1	0.853	0.934	16.178	1.547	1.547	0.000	0.000	0.000	0.000
255	A	283	ASN	0	-0.003	-0.005	18.652	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	284	GLY	0	-0.024	0.009	19.351	0.088	0.088	0.000	0.000	0.000	0.000
257	A	285	HIS	0	-0.027	-0.033	18.470	0.134	0.134	0.000	0.000	0.000	0.000
258	A	286	GLU	-1	-0.854	-0.911	18.064	1.037	1.037	0.000	0.000	0.000	0.000
259	A	287	VAL	0	-0.039	-0.031	12.059	0.030	0.030	0.000	0.000	0.000	0.000
260	A	288	LEU	0	-0.008	0.003	15.513	0.299	0.299	0.000	0.000	0.000	0.000
261	A	289	ALA	0	-0.002	-0.009	12.779	0.339	0.339	0.000	0.000	0.000	0.000
262	A	290	VAL	0	-0.012	-0.010	6.566	-0.767	-0.767	0.000	0.000	0.000	0.000
263	A	291	VAL	0	0.019	0.011	9.583	0.993	0.993	0.000	0.000	0.000	0.000
265	A	293	GLY	0	0.027	-0.004	5.686	-1.807	-1.807	0.000	0.000	0.000	0.000
266	A	294	SER	0	-0.034	-0.002	8.280	0.067	0.067	0.000	0.000	0.000	0.000
267	A	295	ALA	0	-0.001	0.009	11.971	-0.558	-0.558	0.000	0.000	0.000	0.000
268	A	296	LEU	0	0.043	0.022	14.611	0.215	0.215	0.000	0.000	0.000	0.000
269	A	297	ASN	0	-0.112	-0.068	18.353	-0.103	-0.103	0.000	0.000	0.000	0.000
270	A	298	GLN	0	-0.004	-0.017	21.091	0.023	0.023	0.000	0.000	0.000	0.000
271	A	299	ASP	-1	-0.787	-0.896	24.870	0.550	0.550	0.000	0.000	0.000	0.000
272	A	300	GLY	0	-0.048	-0.022	27.267	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	301	ALA	0	-0.045	-0.020	29.437	0.004	0.004	0.000	0.000	0.000	0.000
274	A	302	SER	0	0.004	0.004	30.663	0.009	0.009	0.000	0.000	0.000	0.000
275	A	303	ASN	0	-0.042	-0.040	32.557	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	304	GLY	0	0.023	0.007	34.843	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	305	LEU	0	-0.022	-0.001	33.999	0.022	0.022	0.000	0.000	0.000	0.000
278	A	306	SER	0	0.053	0.037	33.271	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	307	ALA	0	-0.061	-0.023	33.394	0.040	0.040	0.000	0.000	0.000	0.000
280	A	308	PRO	0	0.027	0.030	28.499	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	309	SER	0	-0.010	-0.009	27.108	0.023	0.023	0.000	0.000	0.000	0.000
282	A	310	GLY	0	0.104	0.049	25.919	0.049	0.049	0.000	0.000	0.000	0.000
283	A	311	PRO	0	-0.081	-0.060	24.516	0.087	0.087	0.000	0.000	0.000	0.000
284	A	312	ALA	0	-0.018	0.002	23.185	0.018	0.018	0.000	0.000	0.000	0.000
285	A	313	GLN	0	0.114	0.056	21.415	0.109	0.109	0.000	0.000	0.000	0.000
286	A	314	ARG	1	0.865	0.932	19.950	-0.855	-0.855	0.000	0.000	0.000	0.000
287	A	315	ARG	1	0.863	0.946	18.667	-0.319	-0.319	0.000	0.000	0.000	0.000
288	A	316	VAL	0	0.036	0.023	17.014	0.073	0.073	0.000	0.000	0.000	0.000
289	A	317	ILE	0	0.032	0.018	15.257	0.115	0.115	0.000	0.000	0.000	0.000
290	A	318	ARG	1	0.930	0.959	13.790	-1.114	-1.114	0.000	0.000	0.000	0.000
291	A	319	GLN	0	0.055	0.024	12.587	0.276	0.276	0.000	0.000	0.000	0.000
292	A	320	ALA	0	0.004	0.019	11.399	-0.352	-0.352	0.000	0.000	0.000	0.000
293	A	321	LEU	0	-0.014	0.003	9.166	0.435	0.435	0.000	0.000	0.000	0.000
294	A	322	GLU	-1	-0.933	-0.971	7.762	1.080	1.080	0.000	0.000	0.000	0.000
295	A	323	SER	0	-0.074	-0.050	7.749	-0.638	-0.638	0.000	0.000	0.000	0.000
299	A	327	GLU	-1	-0.909	-0.963	6.247	1.559	1.559	0.000	0.000	0.000	0.000
300	A	328	PRO	0	-0.018	-0.022	9.657	0.698	0.698	0.000	0.000	0.000	0.000
301	A	329	GLY	0	0.045	0.028	12.155	-0.258	-0.258	0.000	0.000	0.000	0.000
302	A	330	ASP	-1	-0.878	-0.925	7.364	11.961	11.961	0.000	0.000	0.000	0.000
303	A	331	VAL	0	-0.026	-0.010	9.251	1.126	1.126	0.000	0.000	0.000	0.000
304	A	332	ASP	-1	-0.753	-0.858	11.729	5.065	5.065	0.000	0.000	0.000	0.000
305	A	333	ALA	0	0.005	-0.004	14.745	-0.543	-0.543	0.000	0.000	0.000	0.000
306	A	334	VAL	0	-0.045	-0.024	15.458	0.378	0.378	0.000	0.000	0.000	0.000
307	A	335	GLU	-1	-0.825	-0.911	17.929	1.308	1.308	0.000	0.000	0.000	0.000
308	A	336	ALA	0	0.008	-0.007	19.711	0.020	0.020	0.000	0.000	0.000	0.000
309	A	337	HIS	0	0.006	0.001	22.270	-0.055	-0.055	0.000	0.000	0.000	0.000
310	A	338	GLY	0	0.023	-0.004	24.538	-0.093	-0.093	0.000	0.000	0.000	0.000
311	A	339	THR	0	-0.037	-0.008	26.947	-0.049	-0.049	0.000	0.000	0.000	0.000
312	A	340	GLY	0	0.058	0.038	30.290	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	341	THR	0	-0.018	0.002	32.300	-0.074	-0.074	0.000	0.000	0.000	0.000
314	A	342	ALA	0	0.040	0.006	33.244	0.039	0.039	0.000	0.000	0.000	0.000
315	A	343	LEU	0	-0.016	-0.021	34.552	0.011	0.011	0.000	0.000	0.000	0.000
316	A	344	GLY	0	-0.018	-0.008	30.907	0.005	0.005	0.000	0.000	0.000	0.000
317	A	345	ASP	-1	-0.736	-0.871	28.684	0.931	0.931	0.000	0.000	0.000	0.000
318	A	346	PRO	0	0.006	-0.009	28.323	0.088	0.088	0.000	0.000	0.000	0.000
319	A	347	ILE	0	-0.054	-0.011	27.523	0.043	0.043	0.000	0.000	0.000	0.000
320	A	348	GLU	-1	-0.736	-0.862	22.868	1.357	1.357	0.000	0.000	0.000	0.000
321	A	349	ALA	0	0.003	-0.008	23.993	0.134	0.134	0.000	0.000	0.000	0.000
322	A	350	ASN	0	0.060	0.019	24.819	0.149	0.149	0.000	0.000	0.000	0.000
323	A	351	ALA	0	-0.022	-0.007	22.661	0.055	0.055	0.000	0.000	0.000	0.000
324	A	352	LEU	0	0.009	0.017	19.091	0.173	0.173	0.000	0.000	0.000	0.000
325	A	353	LEU	0	0.009	0.007	20.695	0.240	0.240	0.000	0.000	0.000	0.000
326	A	354	ASP	-1	-0.871	-0.911	22.583	1.163	1.163	0.000	0.000	0.000	0.000
327	A	355	THR	0	-0.190	-0.135	17.309	0.025	0.025	0.000	0.000	0.000	0.000
328	A	356	TYR	0	0.053	0.033	12.409	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	357	GLY	0	-0.006	0.012	17.300	0.196	0.196	0.000	0.000	0.000	0.000
330	A	358	ARG	1	0.957	0.958	19.660	-1.645	-1.645	0.000	0.000	0.000	0.000
331	A	359	ASP	-1	-0.967	-0.962	18.156	1.795	1.795	0.000	0.000	0.000	0.000
332	A	360	ARG	1	0.782	0.851	14.741	-3.653	-3.653	0.000	0.000	0.000	0.000
333	A	361	ASP	-1	-0.920	-0.938	17.239	3.143	3.143	0.000	0.000	0.000	0.000
334	A	362	ALA	0	-0.039	-0.017	20.147	-0.033	-0.033	0.000	0.000	0.000	0.000
335	A	363	ASP	-1	-0.914	-0.961	22.449	1.869	1.869	0.000	0.000	0.000	0.000
336	A	364	ARG	1	0.773	0.855	16.926	-3.251	-3.251	0.000	0.000	0.000	0.000
337	A	365	PRO	0	0.025	0.023	18.552	0.259	0.259	0.000	0.000	0.000	0.000
338	A	366	LEU	0	-0.029	-0.009	16.016	0.201	0.201	0.000	0.000	0.000	0.000
339	A	367	TRP	0	0.012	-0.007	18.812	-0.405	-0.405	0.000	0.000	0.000	0.000
340	A	368	LEU	0	-0.002	0.002	19.784	0.160	0.160	0.000	0.000	0.000	0.000
341	A	369	GLY	0	0.044	0.009	22.181	-0.132	-0.132	0.000	0.000	0.000	0.000
342	A	370	SER	0	0.024	-0.008	23.250	0.031	0.031	0.000	0.000	0.000	0.000
343	A	371	VAL	0	0.047	0.029	23.778	-0.062	-0.062	0.000	0.000	0.000	0.000
344	A	372	LYS	1	0.825	0.943	26.289	-0.940	-0.940	0.000	0.000	0.000	0.000
345	A	373	SER	0	-0.012	0.008	28.709	-0.072	-0.072	0.000	0.000	0.000	0.000
346	A	374	ASN	0	0.008	0.010	28.817	0.012	0.012	0.000	0.000	0.000	0.000
347	A	375	ILE	0	0.012	-0.006	27.801	-0.058	-0.058	0.000	0.000	0.000	0.000
348	A	376	GLY	0	0.034	0.057	31.912	-0.060	-0.060	0.000	0.000	0.000	0.000
349	A	377	HIS	0	-0.052	-0.094	28.714	0.082	0.082	0.000	0.000	0.000	0.000
350	A	378	THR	0	0.024	0.010	28.379	-0.043	-0.043	0.000	0.000	0.000	0.000
351	A	379	GLN	0	0.026	-0.028	30.335	-0.072	-0.072	0.000	0.000	0.000	0.000
352	A	380	ALA	0	0.014	0.016	28.153	0.052	0.052	0.000	0.000	0.000	0.000
353	A	381	ALA	0	0.059	0.050	26.384	0.003	0.003	0.000	0.000	0.000	0.000
354	A	382	ALA	0	-0.013	0.014	25.677	0.087	0.087	0.000	0.000	0.000	0.000
355	A	383	GLY	0	0.042	0.007	22.103	0.104	0.104	0.000	0.000	0.000	0.000
356	A	384	VAL	0	0.022	-0.002	19.706	0.173	0.173	0.000	0.000	0.000	0.000
357	A	385	THR	0	-0.010	-0.006	21.536	0.067	0.067	0.000	0.000	0.000	0.000
358	A	386	GLY	0	0.048	0.024	21.323	0.059	0.059	0.000	0.000	0.000	0.000
359	A	387	LEU	0	-0.016	-0.009	15.737	0.199	0.199	0.000	0.000	0.000	0.000
360	A	388	LEU	0	0.006	-0.003	18.410	0.173	0.173	0.000	0.000	0.000	0.000
361	A	389	LYS	1	0.889	0.962	20.848	-1.441	-1.441	0.000	0.000	0.000	0.000
362	A	390	VAL	0	-0.003	-0.003	14.776	0.105	0.105	0.000	0.000	0.000	0.000
363	A	391	VAL	0	0.014	-0.002	15.413	0.235	0.235	0.000	0.000	0.000	0.000
364	A	392	LEU	0	-0.003	0.002	17.552	0.016	0.016	0.000	0.000	0.000	0.000
365	A	393	ALA	0	0.032	0.023	18.964	-0.026	-0.026	0.000	0.000	0.000	0.000
366	A	394	LEU	0	-0.074	-0.034	13.042	0.070	0.070	0.000	0.000	0.000	0.000
367	A	395	ARG	1	0.798	0.885	16.955	-1.451	-1.451	0.000	0.000	0.000	0.000
368	A	396	ASN	0	-0.039	-0.014	19.422	-0.216	-0.216	0.000	0.000	0.000	0.000
369	A	397	GLY	0	-0.027	0.001	19.616	-0.072	-0.072	0.000	0.000	0.000	0.000
370	A	398	GLU	-1	-0.855	-0.933	20.676	1.364	1.364	0.000	0.000	0.000	0.000
371	A	399	LEU	0	0.022	0.020	17.826	0.005	0.005	0.000	0.000	0.000	0.000
372	A	400	PRO	0	0.010	0.006	21.692	-0.080	-0.080	0.000	0.000	0.000	0.000
373	A	401	ALA	0	0.008	0.003	24.801	0.074	0.074	0.000	0.000	0.000	0.000
374	A	402	THR	0	-0.075	-0.029	25.935	0.030	0.030	0.000	0.000	0.000	0.000
375	A	403	LEU	0	0.013	0.008	28.305	-0.016	-0.016	0.000	0.000	0.000	0.000
376	A	404	HIS	0	-0.061	-0.050	32.022	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	405	VAL	0	-0.024	-0.012	30.175	-0.024	-0.024	0.000	0.000	0.000	0.000
378	A	406	GLU	-1	-0.962	-0.971	33.462	0.722	0.722	0.000	0.000	0.000	0.000
379	A	407	GLU	-1	-0.958	-0.977	36.378	0.676	0.676	0.000	0.000	0.000	0.000
380	A	408	PRO	0	0.021	0.014	31.674	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	409	THR	0	0.004	0.004	31.766	-0.065	-0.065	0.000	0.000	0.000	0.000
382	A	410	PRO	0	0.063	0.022	33.526	0.039	0.039	0.000	0.000	0.000	0.000
383	A	411	HIS	1	0.764	0.870	34.181	-0.701	-0.701	0.000	0.000	0.000	0.000
384	A	412	VAL	0	0.034	0.020	28.638	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	413	ASP	-1	-0.911	-0.944	29.319	1.043	1.043	0.000	0.000	0.000	0.000
386	A	414	TRP	0	-0.004	-0.023	26.020	0.097	0.097	0.000	0.000	0.000	0.000
387	A	415	SER	0	-0.055	-0.009	29.212	0.033	0.033	0.000	0.000	0.000	0.000
388	A	416	SER	0	-0.048	-0.031	29.280	-0.022	-0.022	0.000	0.000	0.000	0.000
389	A	417	GLY	0	0.029	0.001	25.238	-0.012	-0.012	0.000	0.000	0.000	0.000
390	A	418	GLY	0	0.007	0.011	21.369	0.011	0.011	0.000	0.000	0.000	0.000
391	A	419	VAL	0	0.012	0.017	21.032	0.221	0.221	0.000	0.000	0.000	0.000
392	A	420	ALA	0	0.003	0.014	22.760	-0.190	-0.190	0.000	0.000	0.000	0.000
393	A	421	LEU	0	0.004	0.003	23.785	0.110	0.110	0.000	0.000	0.000	0.000
394	A	422	LEU	0	-0.014	-0.005	21.681	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	423	ALA	0	-0.009	-0.010	26.063	-0.073	-0.073	0.000	0.000	0.000	0.000
396	A	424	GLY	0	0.011	0.000	28.305	-0.099	-0.099	0.000	0.000	0.000	0.000
397	A	425	ASN	0	-0.025	-0.007	26.131	0.087	0.087	0.000	0.000	0.000	0.000
398	A	426	GLN	0	-0.033	-0.008	22.668	-0.010	-0.010	0.000	0.000	0.000	0.000
399	A	427	PRO	0	-0.068	-0.026	22.645	0.085	0.085	0.000	0.000	0.000	0.000
400	A	428	TRP	0	-0.017	-0.038	13.655	-0.026	-0.026	0.000	0.000	0.000	0.000
401	A	429	ARG	1	0.951	0.986	18.202	-1.785	-1.785	0.000	0.000	0.000	0.000
402	A	430	ARG	1	0.835	0.901	11.993	-3.380	-3.380	0.000	0.000	0.000	0.000
403	A	431	GLY	0	-0.006	-0.021	14.962	-0.450	-0.450	0.000	0.000	0.000	0.000
404	A	432	GLU	-1	-0.866	-0.886	14.941	3.561	3.561	0.000	0.000	0.000	0.000
405	A	433	ARG	1	0.815	0.902	11.526	-5.533	-5.533	0.000	0.000	0.000	0.000
406	A	434	THR	0	-0.010	-0.005	6.604	0.038	0.038	0.000	0.000	0.000	0.000
407	A	435	ARG	1	0.746	0.869	9.625	-3.315	-3.315	0.000	0.000	0.000	0.000
409	A	437	ALA	0	-0.008	0.007	10.589	-0.685	-0.685	0.000	0.000	0.000	0.000
410	A	438	ALA	0	-0.023	-0.011	12.043	0.481	0.481	0.000	0.000	0.000	0.000
411	A	439	VAL	0	-0.008	0.003	14.054	-0.276	-0.276	0.000	0.000	0.000	0.000
412	A	440	SER	0	-0.002	-0.006	16.934	0.000	0.000	0.000	0.000	0.000	0.000
413	A	441	ALA	0	-0.025	-0.013	19.394	-0.093	-0.093	0.000	0.000	0.000	0.000
414	A	442	PHE	0	-0.012	-0.021	20.965	-0.045	-0.045	0.000	0.000	0.000	0.000
415	A	443	GLY	0	0.043	0.043	25.151	-0.010	-0.010	0.000	0.000	0.000	0.000
416	A	444	ILE	0	0.014	-0.016	27.896	-0.023	-0.023	0.000	0.000	0.000	0.000
417	A	445	SER	0	-0.022	-0.009	28.814	-0.032	-0.032	0.000	0.000	0.000	0.000
418	A	446	GLY	0	0.043	0.039	28.707	-0.055	-0.055	0.000	0.000	0.000	0.000
419	A	447	THR	0	-0.005	0.003	23.591	0.008	0.008	0.000	0.000	0.000	0.000
420	A	448	ASN	0	-0.047	-0.017	21.826	0.102	0.102	0.000	0.000	0.000	0.000
421	A	449	ALA	0	0.011	-0.006	18.693	-0.129	-0.129	0.000	0.000	0.000	0.000
422	A	450	HIS	0	0.026	0.003	14.040	-0.159	-0.159	0.000	0.000	0.000	0.000
423	A	451	VAL	0	-0.037	-0.013	12.413	-0.199	-0.199	0.000	0.000	0.000	0.000
424	A	452	ILE	0	0.025	0.010	8.104	0.180	0.180	0.000	0.000	0.000	0.000
425	A	453	VAL	0	-0.030	-0.016	9.604	0.039	0.039	0.000	0.000	0.000	0.000
427	A	455	GLU	-1	-0.733	-0.869	9.034	4.138	4.138	0.000	0.000	0.000	0.000
428	A	456	ALA	0	0.034	0.034	10.023	0.448	0.448	0.000	0.000	0.000	0.000
429	A	457	PRO	0	0.017	-0.006	8.909	0.327	0.327	0.000	0.000	0.000	0.000
430	A	458	GLU	-1	-0.794	-0.864	11.143	2.049	2.049	0.000	0.000	0.000	0.000
431	A	459	ARG	1	0.780	0.895	14.256	-0.983	-0.983	0.000	0.000	0.000	0.000
432	A	460	GLU	-1	-0.772	-0.864	15.916	2.350	2.350	0.000	0.000	0.000	0.000
433	A	461	HIS	0	0.038	0.007	17.597	-0.102	-0.102	0.000	0.000	0.000	0.000
434	A	462	ARG	1	0.764	0.850	17.175	-1.595	-1.595	0.000	0.000	0.000	0.000
435	A	463	GLU	-1	-0.782	-0.859	22.053	0.616	0.616	0.000	0.000	0.000	0.000
436	A	464	THR	0	-0.095	-0.066	24.852	-0.026	-0.026	0.000	0.000	0.000	0.000
437	A	465	THR	0	0.026	0.005	27.217	-0.045	-0.045	0.000	0.000	0.000	0.000
438	A	466	ALA	0	-0.004	0.014	30.725	-0.028	-0.028	0.000	0.000	0.000	0.000
439	A	467	HIS	0	-0.005	-0.014	33.522	0.031	0.031	0.000	0.000	0.000	0.000
440	A	468	ASP	-1	-0.837	-0.916	37.311	0.075	0.075	0.000	0.000	0.000	0.000
441	A	469	GLY	0	-0.075	-0.041	39.713	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	470	ARG	1	0.891	0.950	40.314	-0.082	-0.082	0.000	0.000	0.000	0.000
443	A	471	PRO	0	-0.028	-0.020	43.580	0.011	0.011	0.000	0.000	0.000	0.000
444	A	472	VAL	0	0.022	0.014	39.822	-0.011	-0.011	0.000	0.000	0.000	0.000
445	A	473	PRO	0	-0.033	-0.003	40.542	0.003	0.003	0.000	0.000	0.000	0.000
446	A	474	LEU	0	-0.015	-0.008	39.712	0.009	0.009	0.000	0.000	0.000	0.000
447	A	475	VAL	0	0.021	0.009	39.048	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	476	VAL	0	-0.020	-0.018	39.727	0.017	0.017	0.000	0.000	0.000	0.000
449	A	477	SER	0	0.027	0.015	39.468	-0.021	-0.021	0.000	0.000	0.000	0.000
450	A	478	ALA	0	-0.050	-0.033	40.368	0.016	0.016	0.000	0.000	0.000	0.000
451	A	479	ARG	1	0.870	0.932	39.972	0.050	0.050	0.000	0.000	0.000	0.000
452	A	480	SER	0	0.038	0.016	43.494	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	481	THR	0	0.067	0.030	46.118	0.015	0.015	0.000	0.000	0.000	0.000
454	A	482	ALA	0	-0.037	-0.015	47.895	0.009	0.009	0.000	0.000	0.000	0.000
455	A	483	ALA	0	0.052	0.022	42.469	0.016	0.016	0.000	0.000	0.000	0.000
456	A	484	LEU	0	0.004	0.015	43.281	0.014	0.014	0.000	0.000	0.000	0.000
457	A	485	ARG	1	0.893	0.970	44.920	-0.065	-0.065	0.000	0.000	0.000	0.000
458	A	486	ALA	0	0.004	0.000	43.447	0.014	0.014	0.000	0.000	0.000	0.000
459	A	487	GLN	0	0.063	0.035	37.128	0.035	0.035	0.000	0.000	0.000	0.000
460	A	488	ALA	0	0.010	0.000	41.495	0.016	0.016	0.000	0.000	0.000	0.000
461	A	489	ALA	0	0.000	-0.006	44.005	0.014	0.014	0.000	0.000	0.000	0.000
462	A	490	GLN	0	-0.069	-0.047	37.325	0.036	0.036	0.000	0.000	0.000	0.000
463	A	491	ILE	0	0.015	0.001	36.919	0.027	0.027	0.000	0.000	0.000	0.000
464	A	492	ALA	0	-0.009	0.007	40.245	0.008	0.008	0.000	0.000	0.000	0.000
465	A	493	GLU	-1	-0.855	-0.914	40.919	0.292	0.292	0.000	0.000	0.000	0.000
466	A	494	LEU	0	-0.062	-0.023	34.613	0.030	0.030	0.000	0.000	0.000	0.000
467	A	495	LEU	0	0.017	0.010	38.609	0.021	0.021	0.000	0.000	0.000	0.000
468	A	496	GLU	-1	-0.800	-0.897	41.053	0.240	0.240	0.000	0.000	0.000	0.000
469	A	497	ARG	1	0.875	0.955	34.183	-0.495	-0.495	0.000	0.000	0.000	0.000
470	A	498	PRO	0	-0.048	-0.028	39.032	-0.014	-0.014	0.000	0.000	0.000	0.000
471	A	499	ASP	-1	-0.942	-0.980	33.868	0.545	0.545	0.000	0.000	0.000	0.000
472	A	500	ALA	0	-0.030	-0.010	36.395	-0.036	-0.036	0.000	0.000	0.000	0.000
473	A	501	ASP	-1	-0.818	-0.913	34.079	0.278	0.278	0.000	0.000	0.000	0.000
474	A	502	LEU	0	-0.005	-0.009	36.494	-0.010	-0.010	0.000	0.000	0.000	0.000
475	A	503	ALA	0	0.030	0.017	36.627	-0.023	-0.023	0.000	0.000	0.000	0.000
476	A	504	GLY	0	0.077	0.038	33.107	-0.028	-0.028	0.000	0.000	0.000	0.000
477	A	505	VAL	0	-0.029	-0.018	33.130	-0.013	-0.013	0.000	0.000	0.000	0.000
478	A	506	GLY	0	0.044	0.014	35.321	-0.021	-0.021	0.000	0.000	0.000	0.000
479	A	507	LEU	0	0.004	-0.002	30.594	-0.032	-0.032	0.000	0.000	0.000	0.000
480	A	508	GLY	0	0.017	0.020	31.396	-0.031	-0.031	0.000	0.000	0.000	0.000
481	A	509	LEU	0	-0.056	-0.037	32.383	-0.020	-0.020	0.000	0.000	0.000	0.000
482	A	510	ALA	0	-0.044	-0.008	35.076	-0.029	-0.029	0.000	0.000	0.000	0.000
483	A	511	THR	0	-0.054	-0.039	30.200	-0.031	-0.031	0.000	0.000	0.000	0.000
484	A	512	THR	0	-0.006	0.012	28.649	-0.010	-0.010	0.000	0.000	0.000	0.000
485	A	513	ARG	1	0.788	0.870	29.599	-0.143	-0.143	0.000	0.000	0.000	0.000
486	A	514	ALA	0	0.057	0.043	33.294	-0.021	-0.021	0.000	0.000	0.000	0.000
487	A	515	ARG	1	0.805	0.910	35.126	0.096	0.096	0.000	0.000	0.000	0.000
488	A	516	HIS	0	0.004	0.016	36.901	-0.031	-0.031	0.000	0.000	0.000	0.000
489	A	517	GLU	-1	-0.746	-0.868	40.926	-0.076	-0.076	0.000	0.000	0.000	0.000
490	A	518	HIS	0	-0.029	0.002	44.683	0.009	0.009	0.000	0.000	0.000	0.000
491	A	519	ARG	1	0.766	0.848	41.544	0.102	0.102	0.000	0.000	0.000	0.000
492	A	520	ALA	0	0.039	0.013	44.762	0.003	0.003	0.000	0.000	0.000	0.000
493	A	521	ALA	0	-0.020	-0.011	44.414	0.001	0.001	0.000	0.000	0.000	0.000
494	A	522	VAL	0	-0.005	-0.001	44.985	0.004	0.004	0.000	0.000	0.000	0.000
495	A	523	VAL	0	-0.058	-0.019	45.074	0.000	0.000	0.000	0.000	0.000	0.000
496	A	524	ALA	0	0.008	0.008	45.428	0.001	0.001	0.000	0.000	0.000	0.000
497	A	525	SER	0	0.019	0.001	45.293	-0.006	-0.006	0.000	0.000	0.000	0.000
498	A	526	THR	0	-0.083	-0.042	45.278	0.019	0.019	0.000	0.000	0.000	0.000
499	A	527	ARG	1	0.926	0.941	41.224	-0.304	-0.304	0.000	0.000	0.000	0.000
500	A	528	GLU	-1	-0.922	-0.959	44.882	0.188	0.188	0.000	0.000	0.000	0.000
501	A	529	GLU	-1	-0.869	-0.934	48.258	0.107	0.107	0.000	0.000	0.000	0.000
502	A	530	ALA	0	0.037	0.026	44.132	-0.009	-0.009	0.000	0.000	0.000	0.000
503	A	531	VAL	0	0.008	0.014	44.851	-0.008	-0.008	0.000	0.000	0.000	0.000
504	A	532	ARG	1	0.892	0.946	46.837	-0.147	-0.147	0.000	0.000	0.000	0.000
505	A	533	GLY	0	0.086	0.037	49.271	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	534	LEU	0	-0.007	0.000	42.822	-0.008	-0.008	0.000	0.000	0.000	0.000
507	A	535	ARG	1	0.737	0.825	45.938	-0.222	-0.222	0.000	0.000	0.000	0.000
508	A	536	GLU	-1	-0.915	-0.956	49.529	0.089	0.089	0.000	0.000	0.000	0.000
509	A	537	ILE	0	0.034	0.019	46.826	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	538	ALA	0	-0.058	-0.028	47.461	-0.004	-0.004	0.000	0.000	0.000	0.000
511	A	539	ALA	0	-0.068	-0.031	49.187	0.001	0.001	0.000	0.000	0.000	0.000
512	A	540	GLY	0	-0.021	-0.009	52.477	-0.004	-0.004	0.000	0.000	0.000	0.000
513	A	541	ALA	0	-0.052	-0.047	53.389	-0.009	-0.009	0.000	0.000	0.000	0.000
514	A	542	ALA	0	-0.056	-0.022	56.022	0.006	0.006	0.000	0.000	0.000	0.000
515	A	543	THR	0	0.054	0.025	54.962	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	544	ALA	0	0.014	0.026	53.991	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	545	ASP	-1	-0.897	-0.959	54.505	0.032	0.032	0.000	0.000	0.000	0.000
518	A	546	ALA	0	-0.088	-0.040	50.334	-0.007	-0.007	0.000	0.000	0.000	0.000
519	A	547	VAL	0	-0.019	0.005	49.709	0.003	0.003	0.000	0.000	0.000	0.000
520	A	548	VAL	0	0.001	0.008	48.743	-0.008	-0.008	0.000	0.000	0.000	0.000
521	A	549	GLU	-1	-0.913	-0.979	49.098	0.052	0.052	0.000	0.000	0.000	0.000
522	A	550	GLY	0	0.010	0.004	49.431	-0.007	-0.007	0.000	0.000	0.000	0.000
523	A	551	VAL	0	-0.042	-0.020	48.637	0.009	0.009	0.000	0.000	0.000	0.000
524	A	552	THR	0	-0.002	0.007	45.763	-0.011	-0.011	0.000	0.000	0.000	0.000
525	A	553	GLU	-1	-0.935	-0.978	46.465	-0.085	-0.085	0.000	0.000	0.000	0.000
526	A	554	VAL	0	-0.020	-0.010	45.579	-0.012	-0.012	0.000	0.000	0.000	0.000
527	A	555	ASP	-1	-0.917	-0.940	39.251	-0.173	-0.173	0.000	0.000	0.000	0.000
528	A	556	GLY	0	0.050	0.031	41.865	-0.017	-0.017	0.000	0.000	0.000	0.000
529	A	557	ARG	1	0.740	0.851	44.383	0.128	0.128	0.000	0.000	0.000	0.000
530	A	558	ASN	0	-0.061	-0.025	47.524	-0.023	-0.023	0.000	0.000	0.000	0.000
531	A	559	VAL	0	0.020	0.010	47.819	0.013	0.013	0.000	0.000	0.000	0.000
532	A	560	VAL	0	-0.005	-0.002	50.704	-0.011	-0.011	0.000	0.000	0.000	0.000
533	A	561	PHE	0	-0.018	-0.006	48.781	0.009	0.009	0.000	0.000	0.000	0.000
534	A	562	LEU	0	-0.012	-0.009	54.629	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	563	PHE	0	-0.001	-0.002	54.307	0.006	0.006	0.000	0.000	0.000	0.000
536	A	564	PRO	0	0.029	0.009	60.010	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	565	GLY	0	0.027	-0.006	63.357	-0.004	-0.004	0.000	0.000	0.000	0.000
538	A	566	GLN	0	-0.022	-0.023	65.845	0.002	0.002	0.000	0.000	0.000	0.000
539	A	567	GLY	0	-0.012	0.000	68.422	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	568	SER	0	-0.025	-0.009	62.887	0.005	0.005	0.000	0.000	0.000	0.000
541	A	569	GLN	0	0.037	0.012	63.623	0.001	0.001	0.000	0.000	0.000	0.000
542	A	570	TRP	0	-0.017	-0.015	58.577	0.005	0.005	0.000	0.000	0.000	0.000
543	A	571	ALA	0	-0.006	-0.009	63.837	-0.004	-0.004	0.000	0.000	0.000	0.000
544	A	572	GLY	0	0.084	0.046	61.632	0.004	0.004	0.000	0.000	0.000	0.000
545	A	573	MET	0	-0.090	-0.023	59.523	0.000	0.000	0.000	0.000	0.000	0.000
546	A	574	GLY	0	0.065	0.023	56.228	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	575	ALA	0	-0.024	-0.010	55.165	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	576	GLU	-1	-0.867	-0.939	53.486	0.021	0.021	0.000	0.000	0.000	0.000
549	A	577	LEU	0	-0.023	-0.014	50.017	0.003	0.003	0.000	0.000	0.000	0.000
550	A	578	LEU	0	-0.068	-0.029	50.656	-0.010	-0.010	0.000	0.000	0.000	0.000
551	A	579	SER	0	-0.107	-0.043	50.746	0.000	0.000	0.000	0.000	0.000	0.000
552	A	580	SER	0	0.023	0.016	47.376	0.003	0.003	0.000	0.000	0.000	0.000
553	A	581	SER	0	0.030	0.019	45.729	-0.013	-0.013	0.000	0.000	0.000	0.000
554	A	582	PRO	0	0.063	0.011	43.219	-0.008	-0.008	0.000	0.000	0.000	0.000
555	A	583	VAL	0	0.007	0.014	43.471	-0.009	-0.009	0.000	0.000	0.000	0.000
556	A	584	PHE	0	0.012	0.010	46.263	-0.007	-0.007	0.000	0.000	0.000	0.000
557	A	585	ALA	0	0.016	0.001	49.191	-0.003	-0.003	0.000	0.000	0.000	0.000
558	A	586	GLY	0	-0.018	-0.007	48.325	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	587	LYS	1	0.902	0.959	49.371	0.169	0.169	0.000	0.000	0.000	0.000
560	A	588	ILE	0	0.056	0.032	51.262	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	589	ARG	1	0.882	0.942	51.546	0.104	0.104	0.000	0.000	0.000	0.000
562	A	590	ALA	0	0.030	0.015	51.673	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	591	CYS	0	-0.032	-0.004	53.763	-0.005	-0.005	0.000	0.000	0.000	0.000
564	A	592	ASP	-1	-0.720	-0.846	56.943	-0.078	-0.078	0.000	0.000	0.000	0.000
565	A	593	GLU	-1	-0.951	-0.976	53.839	-0.132	-0.132	0.000	0.000	0.000	0.000
566	A	594	SER	0	-0.007	-0.015	56.614	-0.003	-0.003	0.000	0.000	0.000	0.000
567	A	595	MET	0	-0.013	-0.016	59.091	0.002	0.002	0.000	0.000	0.000	0.000
568	A	596	ALA	0	-0.053	-0.011	61.069	0.006	0.006	0.000	0.000	0.000	0.000
569	A	597	PRO	0	-0.040	-0.022	62.094	0.004	0.004	0.000	0.000	0.000	0.000
570	A	598	MET	0	-0.064	-0.006	63.070	0.003	0.003	0.000	0.000	0.000	0.000
571	A	599	GLN	0	-0.082	-0.041	64.339	0.002	0.002	0.000	0.000	0.000	0.000
572	A	600	ASP	-1	-0.902	-0.943	66.544	-0.065	-0.065	0.000	0.000	0.000	0.000
573	A	601	TRP	0	-0.013	0.000	64.176	0.001	0.001	0.000	0.000	0.000	0.000
574	A	602	LYS	1	0.861	0.941	60.388	0.077	0.077	0.000	0.000	0.000	0.000
575	A	603	VAL	0	0.070	0.010	59.315	0.007	0.007	0.000	0.000	0.000	0.000
576	A	604	SER	0	-0.063	-0.051	57.009	0.009	0.009	0.000	0.000	0.000	0.000
577	A	605	ASP	-1	-0.904	-0.962	58.884	-0.037	-0.037	0.000	0.000	0.000	0.000
578	A	606	VAL	0	-0.030	-0.015	62.036	0.007	0.007	0.000	0.000	0.000	0.000
579	A	607	LEU	0	-0.052	-0.017	57.122	0.005	0.005	0.000	0.000	0.000	0.000
580	A	608	ARG	1	0.942	0.960	54.142	0.040	0.040	0.000	0.000	0.000	0.000
581	A	609	GLN	0	-0.026	-0.002	60.515	0.008	0.008	0.000	0.000	0.000	0.000
582	A	610	ALA	0	0.024	0.022	62.955	0.005	0.005	0.000	0.000	0.000	0.000
583	A	611	PRO	0	-0.025	-0.036	64.636	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	612	GLY	0	-0.014	0.001	68.046	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	613	ALA	0	-0.010	0.002	65.948	-0.005	-0.005	0.000	0.000	0.000	0.000
586	A	614	PRO	0	-0.044	-0.032	66.924	0.003	0.003	0.000	0.000	0.000	0.000
587	A	615	GLY	0	0.046	0.044	68.810	0.001	0.001	0.000	0.000	0.000	0.000
588	A	616	LEU	0	-0.046	-0.038	65.303	-0.004	-0.004	0.000	0.000	0.000	0.000
589	A	617	ASP	-1	-0.887	-0.946	69.479	-0.036	-0.036	0.000	0.000	0.000	0.000
590	A	618	ARG	1	0.896	0.956	72.198	0.049	0.049	0.000	0.000	0.000	0.000
591	A	619	VAL	0	0.063	0.017	71.251	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	620	ASP	-1	-0.835	-0.921	70.153	-0.065	-0.065	0.000	0.000	0.000	0.000
593	A	621	VAL	0	-0.022	0.003	67.106	-0.003	-0.003	0.000	0.000	0.000	0.000
594	A	622	VAL	0	0.012	0.003	66.471	-0.003	-0.003	0.000	0.000	0.000	0.000
595	A	623	GLN	0	-0.039	-0.027	65.595	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	624	PRO	0	0.013	-0.003	63.689	-0.005	-0.005	0.000	0.000	0.000	0.000
597	A	625	VAL	0	0.027	0.011	61.816	-0.004	-0.004	0.000	0.000	0.000	0.000
598	A	626	LEU	0	0.011	0.005	60.746	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	627	PHE	0	-0.013	0.000	58.103	-0.004	-0.004	0.000	0.000	0.000	0.000
600	A	628	ALA	0	0.039	0.011	57.557	-0.006	-0.006	0.000	0.000	0.000	0.000
601	A	629	VAL	0	-0.003	0.009	56.015	-0.004	-0.004	0.000	0.000	0.000	0.000
602	A	630	MET	0	0.007	0.008	55.365	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	631	VAL	0	0.004	-0.002	53.683	-0.008	-0.008	0.000	0.000	0.000	0.000
604	A	632	SER	0	-0.065	-0.054	51.744	-0.011	-0.011	0.000	0.000	0.000	0.000
605	A	633	LEU	0	-0.010	-0.006	50.624	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	634	ALA	0	0.002	0.012	50.375	-0.003	-0.003	0.000	0.000	0.000	0.000
607	A	635	GLU	-1	-0.864	-0.939	47.244	-0.208	-0.208	0.000	0.000	0.000	0.000
608	A	636	LEU	0	-0.047	0.000	45.716	-0.006	-0.006	0.000	0.000	0.000	0.000
609	A	637	TRP	0	0.052	0.014	45.646	0.000	0.000	0.000	0.000	0.000	0.000
610	A	638	ARG	1	0.734	0.840	44.667	0.216	0.216	0.000	0.000	0.000	0.000
611	A	639	SER	0	-0.082	-0.043	41.937	-0.015	-0.015	0.000	0.000	0.000	0.000
612	A	640	TYR	0	-0.008	-0.014	40.544	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	641	GLY	0	0.001	0.005	40.565	0.003	0.003	0.000	0.000	0.000	0.000
614	A	642	VAL	0	0.019	0.020	41.328	-0.013	-0.013	0.000	0.000	0.000	0.000
615	A	643	GLU	-1	-0.806	-0.882	44.088	-0.240	-0.240	0.000	0.000	0.000	0.000
616	A	644	PRO	0	-0.069	-0.013	45.973	0.001	0.001	0.000	0.000	0.000	0.000
617	A	645	ALA	0	0.051	0.020	48.893	-0.014	-0.014	0.000	0.000	0.000	0.000
618	A	646	ALA	0	-0.047	-0.033	50.347	-0.006	-0.006	0.000	0.000	0.000	0.000
619	A	647	VAL	0	-0.040	-0.011	54.013	0.007	0.007	0.000	0.000	0.000	0.000
620	A	648	VAL	0	0.062	0.036	56.359	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	649	GLY	0	0.016	-0.002	59.895	0.003	0.003	0.000	0.000	0.000	0.000
622	A	650	HIS	0	-0.035	-0.015	62.355	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	651	SER	0	0.031	0.003	65.734	0.002	0.002	0.000	0.000	0.000	0.000
624	A	652	GLN	0	0.028	0.012	65.307	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	653	GLY	0	0.032	0.034	62.513	-0.004	-0.004	0.000	0.000	0.000	0.000
626	A	654	GLU	-1	-0.774	-0.852	61.119	-0.141	-0.141	0.000	0.000	0.000	0.000
627	A	655	ILE	0	-0.003	0.000	61.045	-0.009	-0.009	0.000	0.000	0.000	0.000
628	A	656	ALA	0	-0.020	-0.011	57.930	-0.007	-0.007	0.000	0.000	0.000	0.000
629	A	657	ALA	0	0.041	0.029	56.796	-0.008	-0.008	0.000	0.000	0.000	0.000
630	A	658	ALA	0	0.034	0.009	56.310	-0.011	-0.011	0.000	0.000	0.000	0.000
631	A	659	HIS	0	-0.050	-0.021	53.509	-0.010	-0.010	0.000	0.000	0.000	0.000
632	A	660	VAL	0	0.013	0.016	51.463	-0.011	-0.011	0.000	0.000	0.000	0.000
633	A	661	ALA	0	0.047	0.029	51.572	-0.013	-0.013	0.000	0.000	0.000	0.000
634	A	662	GLY	0	-0.019	-0.013	52.264	-0.015	-0.015	0.000	0.000	0.000	0.000
635	A	663	ALA	0	0.000	0.000	53.141	-0.006	-0.006	0.000	0.000	0.000	0.000
636	A	664	LEU	0	0.009	0.008	56.561	0.004	0.004	0.000	0.000	0.000	0.000
637	A	665	THR	0	-0.030	-0.031	55.284	-0.006	-0.006	0.000	0.000	0.000	0.000
638	A	666	LEU	0	0.004	-0.006	53.748	0.007	0.007	0.000	0.000	0.000	0.000
639	A	667	GLU	-1	-0.814	-0.905	55.561	-0.175	-0.175	0.000	0.000	0.000	0.000
640	A	668	ASP	-1	-0.790	-0.899	59.440	-0.164	-0.164	0.000	0.000	0.000	0.000
641	A	669	ALA	0	-0.024	-0.011	58.974	0.008	0.008	0.000	0.000	0.000	0.000
642	A	670	ALA	0	-0.008	-0.004	60.564	0.009	0.009	0.000	0.000	0.000	0.000
643	A	671	LYS	1	0.899	0.941	62.233	0.152	0.152	0.000	0.000	0.000	0.000
644	A	672	LEU	0	0.003	0.009	63.110	0.006	0.006	0.000	0.000	0.000	0.000
645	A	673	VAL	0	-0.006	0.007	62.918	0.007	0.007	0.000	0.000	0.000	0.000
646	A	674	VAL	0	0.027	0.027	64.982	0.008	0.008	0.000	0.000	0.000	0.000
647	A	675	GLY	0	0.006	0.014	67.602	0.006	0.006	0.000	0.000	0.000	0.000
648	A	676	ARG	1	0.856	0.906	68.744	0.109	0.109	0.000	0.000	0.000	0.000
649	A	677	SER	0	0.006	-0.020	68.585	0.006	0.006	0.000	0.000	0.000	0.000
650	A	678	ARG	1	0.884	0.951	70.390	0.089	0.089	0.000	0.000	0.000	0.000
651	A	679	LEU	0	0.019	0.023	73.537	0.004	0.004	0.000	0.000	0.000	0.000
652	A	680	MET	0	-0.007	0.004	73.399	0.002	0.002	0.000	0.000	0.000	0.000
653	A	681	ARG	1	0.871	0.937	75.300	0.060	0.060	0.000	0.000	0.000	0.000
654	A	682	SER	0	-0.064	-0.033	76.985	0.003	0.003	0.000	0.000	0.000	0.000
655	A	683	LEU	0	0.020	0.023	78.165	0.001	0.001	0.000	0.000	0.000	0.000
656	A	684	SER	0	-0.051	-0.030	79.408	0.003	0.003	0.000	0.000	0.000	0.000
657	A	685	GLY	0	-0.026	-0.012	81.148	0.001	0.001	0.000	0.000	0.000	0.000
658	A	686	GLU	-1	-0.889	-0.925	83.568	-0.063	-0.063	0.000	0.000	0.000	0.000
659	A	687	GLY	0	-0.008	-0.024	82.832	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	688	GLY	0	0.021	0.041	81.050	0.002	0.002	0.000	0.000	0.000	0.000
661	A	689	MET	0	-0.027	-0.021	74.744	-0.004	-0.004	0.000	0.000	0.000	0.000
662	A	690	ALA	0	0.042	0.026	79.275	0.003	0.003	0.000	0.000	0.000	0.000
663	A	691	ALA	0	-0.019	0.003	75.674	-0.004	-0.004	0.000	0.000	0.000	0.000
664	A	692	VAL	0	0.005	-0.015	77.657	0.004	0.004	0.000	0.000	0.000	0.000
665	A	693	ALA	0	-0.001	0.008	77.752	-0.003	-0.003	0.000	0.000	0.000	0.000
666	A	694	LEU	0	-0.032	-0.022	78.721	0.002	0.002	0.000	0.000	0.000	0.000
667	A	695	GLY	0	0.076	0.042	77.600	-0.003	-0.003	0.000	0.000	0.000	0.000
668	A	696	GLU	-1	-0.778	-0.889	76.479	-0.083	-0.083	0.000	0.000	0.000	0.000
669	A	697	ALA	0	0.000	-0.002	78.940	0.001	0.001	0.000	0.000	0.000	0.000
670	A	698	ALA	0	0.053	0.023	81.852	0.001	0.001	0.000	0.000	0.000	0.000
671	A	699	VAL	0	0.005	0.008	80.213	0.003	0.003	0.000	0.000	0.000	0.000
672	A	700	ARG	1	0.856	0.898	78.071	0.083	0.083	0.000	0.000	0.000	0.000
673	A	701	GLU	-1	-1.023	-1.008	84.217	-0.055	-0.055	0.000	0.000	0.000	0.000
674	A	702	ARG	1	0.828	0.891	86.676	0.044	0.044	0.000	0.000	0.000	0.000
675	A	703	LEU	0	0.002	0.009	82.793	0.001	0.001	0.000	0.000	0.000	0.000
676	A	704	ARG	1	0.893	0.957	87.299	0.063	0.063	0.000	0.000	0.000	0.000
677	A	705	PRO	0	-0.037	-0.018	89.891	-0.001	-0.001	0.000	0.000	0.000	0.000
678	A	706	TRP	0	0.014	0.011	88.948	0.001	0.001	0.000	0.000	0.000	0.000
679	A	707	GLN	0	-0.009	-0.008	87.850	-0.004	-0.004	0.000	0.000	0.000	0.000
680	A	708	ASP	-1	-0.865	-0.938	87.267	-0.060	-0.060	0.000	0.000	0.000	0.000
681	A	709	ARG	1	0.799	0.903	84.469	0.055	0.055	0.000	0.000	0.000	0.000
682	A	710	LEU	0	-0.012	0.016	81.147	0.000	0.000	0.000	0.000	0.000	0.000
683	A	711	SER	0	-0.006	-0.018	79.877	-0.001	-0.001	0.000	0.000	0.000	0.000
684	A	712	VAL	0	-0.031	-0.001	76.774	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	713	ALA	0	-0.004	-0.027	75.769	-0.004	-0.004	0.000	0.000	0.000	0.000
686	A	714	ALA	0	-0.011	-0.002	71.599	-0.004	-0.004	0.000	0.000	0.000	0.000
687	A	715	VAL	0	-0.019	-0.004	72.279	0.006	0.006	0.000	0.000	0.000	0.000
688	A	716	ASN	0	0.033	0.014	69.593	-0.009	-0.009	0.000	0.000	0.000	0.000
689	A	717	GLY	0	0.100	0.053	69.177	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	718	PRO	0	0.064	0.042	70.866	0.001	0.001	0.000	0.000	0.000	0.000
691	A	719	ARG	1	0.832	0.909	73.923	0.055	0.055	0.000	0.000	0.000	0.000
692	A	720	SER	0	0.024	0.018	72.098	0.003	0.003	0.000	0.000	0.000	0.000
693	A	721	VAL	0	0.050	0.031	73.776	-0.005	-0.005	0.000	0.000	0.000	0.000
694	A	722	VAL	0	-0.021	0.003	73.847	0.004	0.004	0.000	0.000	0.000	0.000
695	A	723	VAL	0	-0.019	-0.011	76.875	-0.004	-0.004	0.000	0.000	0.000	0.000
696	A	724	SER	0	0.009	-0.030	78.658	0.002	0.002	0.000	0.000	0.000	0.000
697	A	725	GLY	0	0.024	-0.011	80.850	-0.002	-0.002	0.000	0.000	0.000	0.000
698	A	726	GLU	-1	-0.811	-0.909	83.523	-0.048	-0.048	0.000	0.000	0.000	0.000
699	A	727	PRO	0	0.050	0.024	85.641	0.001	0.001	0.000	0.000	0.000	0.000
700	A	728	GLY	0	-0.011	0.007	87.513	0.003	0.003	0.000	0.000	0.000	0.000
701	A	729	ALA	0	0.022	0.006	88.791	0.001	0.001	0.000	0.000	0.000	0.000
702	A	730	LEU	0	-0.033	-0.011	83.098	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	731	ARG	1	0.879	0.937	87.153	0.031	0.031	0.000	0.000	0.000	0.000
704	A	732	ALA	0	-0.022	-0.011	89.344	0.002	0.002	0.000	0.000	0.000	0.000
705	A	733	PHE	0	0.075	0.023	84.021	0.001	0.001	0.000	0.000	0.000	0.000
706	A	734	SER	0	0.004	0.002	86.183	0.000	0.000	0.000	0.000	0.000	0.000
707	A	735	GLU	-1	-0.926	-0.961	87.793	-0.026	-0.026	0.000	0.000	0.000	0.000
708	A	736	ASP	-1	-0.901	-0.927	90.960	-0.038	-0.038	0.000	0.000	0.000	0.000
709	A	737	CYS	0	-0.095	-0.027	85.971	-0.002	-0.002	0.000	0.000	0.000	0.000
710	A	738	ALA	0	0.016	0.000	88.078	0.002	0.002	0.000	0.000	0.000	0.000
711	A	739	ALA	0	-0.025	-0.028	89.023	-0.001	-0.001	0.000	0.000	0.000	0.000
712	A	740	GLU	-1	-0.889	-0.940	88.927	-0.038	-0.038	0.000	0.000	0.000	0.000
713	A	741	GLY	0	-0.039	-0.009	87.683	-0.001	-0.001	0.000	0.000	0.000	0.000
714	A	742	ILE	0	-0.010	0.008	83.519	0.000	0.000	0.000	0.000	0.000	0.000
715	A	743	ARG	1	0.967	0.979	77.090	0.028	0.028	0.000	0.000	0.000	0.000
716	A	744	VAL	0	0.037	0.010	81.189	-0.003	-0.003	0.000	0.000	0.000	0.000
717	A	745	ARG	1	0.840	0.926	75.511	0.037	0.037	0.000	0.000	0.000	0.000
718	A	746	ASP	-1	-0.841	-0.920	79.558	-0.041	-0.041	0.000	0.000	0.000	0.000
719	A	747	ILE	0	-0.079	-0.052	74.181	0.002	0.002	0.000	0.000	0.000	0.000
720	A	748	ASP	-1	-0.930	-0.955	74.584	-0.032	-0.032	0.000	0.000	0.000	0.000
721	A	749	VAL	0	-0.038	-0.033	74.330	-0.003	-0.003	0.000	0.000	0.000	0.000
722	A	750	ASP	-1	-0.913	-0.936	76.883	-0.042	-0.042	0.000	0.000	0.000	0.000
723	A	751	TYR	0	0.072	0.020	72.649	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	752	ALA	0	-0.013	0.002	79.118	0.001	0.001	0.000	0.000	0.000	0.000
725	A	753	SER	0	0.050	0.027	73.769	-0.001	-0.001	0.000	0.000	0.000	0.000
726	A	754	HIS	0	-0.037	0.001	71.292	0.006	0.006	0.000	0.000	0.000	0.000
727	A	755	SER	0	0.000	0.003	76.654	0.001	0.001	0.000	0.000	0.000	0.000
728	A	756	PRO	0	0.017	-0.008	80.506	-0.003	-0.003	0.000	0.000	0.000	0.000
729	A	757	GLN	0	-0.042	-0.032	82.116	-0.001	-0.001	0.000	0.000	0.000	0.000
730	A	758	ILE	0	0.019	0.019	76.478	-0.001	-0.001	0.000	0.000	0.000	0.000
731	A	759	GLU	-1	-0.913	-0.930	79.522	-0.092	-0.092	0.000	0.000	0.000	0.000
732	A	760	ARG	1	0.774	0.865	81.825	0.065	0.065	0.000	0.000	0.000	0.000
733	A	761	VAL	0	0.099	0.067	77.886	0.001	0.001	0.000	0.000	0.000	0.000
734	A	762	ARG	1	0.875	0.943	76.306	0.108	0.108	0.000	0.000	0.000	0.000
735	A	763	GLU	-1	-0.937	-0.970	77.603	-0.091	-0.091	0.000	0.000	0.000	0.000
736	A	764	GLU	-1	-0.876	-0.947	77.262	-0.089	-0.089	0.000	0.000	0.000	0.000
737	A	765	LEU	0	-0.006	0.010	71.462	-0.004	-0.004	0.000	0.000	0.000	0.000
738	A	766	LEU	0	-0.054	-0.045	72.950	-0.006	-0.006	0.000	0.000	0.000	0.000
739	A	767	GLU	-1	-0.959	-0.959	73.308	-0.110	-0.110	0.000	0.000	0.000	0.000
740	A	768	THR	0	-0.019	-0.020	71.038	-0.003	-0.003	0.000	0.000	0.000	0.000
741	A	769	THR	0	-0.058	-0.033	68.100	-0.003	-0.003	0.000	0.000	0.000	0.000
742	A	770	GLY	0	0.028	0.023	68.494	-0.006	-0.006	0.000	0.000	0.000	0.000
743	A	771	ASP	-1	-1.017	-1.032	65.905	-0.161	-0.161	0.000	0.000	0.000	0.000
744	A	772	ILE	0	-0.020	0.016	63.166	-0.005	-0.005	0.000	0.000	0.000	0.000
745	A	773	ALA	0	-0.029	-0.018	60.160	-0.003	-0.003	0.000	0.000	0.000	0.000
746	A	774	PRO	0	-0.043	0.000	59.766	-0.006	-0.006	0.000	0.000	0.000	0.000
747	A	775	ARG	1	0.905	0.948	51.515	0.233	0.233	0.000	0.000	0.000	0.000
748	A	776	PRO	0	-0.020	-0.030	53.773	0.003	0.003	0.000	0.000	0.000	0.000
749	A	777	ALA	0	0.016	0.016	53.468	-0.008	-0.008	0.000	0.000	0.000	0.000
750	A	778	ARG	1	0.865	0.931	47.257	0.306	0.306	0.000	0.000	0.000	0.000
751	A	779	VAL	0	0.032	0.038	49.729	-0.008	-0.008	0.000	0.000	0.000	0.000
752	A	780	THR	0	0.005	-0.001	52.026	0.002	0.002	0.000	0.000	0.000	0.000
753	A	781	PHE	0	0.017	0.011	54.961	0.010	0.010	0.000	0.000	0.000	0.000
754	A	782	HIS	0	0.038	0.010	58.088	-0.004	-0.004	0.000	0.000	0.000	0.000
755	A	783	SER	0	-0.024	-0.015	60.684	0.009	0.009	0.000	0.000	0.000	0.000
756	A	784	THR	0	0.026	-0.010	64.087	0.002	0.002	0.000	0.000	0.000	0.000
757	A	785	VAL	0	-0.048	-0.006	66.733	0.006	0.006	0.000	0.000	0.000	0.000
758	A	786	GLU	-1	-0.860	-0.939	67.176	-0.131	-0.131	0.000	0.000	0.000	0.000
759	A	787	SER	0	-0.032	-0.002	66.795	-0.001	-0.001	0.000	0.000	0.000	0.000
760	A	788	ARG	1	0.805	0.888	64.183	0.166	0.166	0.000	0.000	0.000	0.000
761	A	789	SER	0	0.073	0.033	58.994	0.004	0.004	0.000	0.000	0.000	0.000
762	A	790	MET	0	-0.120	-0.045	60.559	0.004	0.004	0.000	0.000	0.000	0.000
763	A	791	ASP	-1	-0.871	-0.933	58.303	-0.240	-0.240	0.000	0.000	0.000	0.000
764	A	792	GLY	0	0.015	0.000	57.717	0.008	0.008	0.000	0.000	0.000	0.000
765	A	793	THR	0	-0.025	-0.016	58.720	0.008	0.008	0.000	0.000	0.000	0.000
766	A	794	GLU	-1	-0.785	-0.881	61.019	-0.175	-0.175	0.000	0.000	0.000	0.000
767	A	795	LEU	0	-0.046	0.007	60.171	0.009	0.009	0.000	0.000	0.000	0.000
768	A	796	ASP	-1	-0.767	-0.896	63.849	-0.158	-0.158	0.000	0.000	0.000	0.000
769	A	797	ALA	0	0.026	0.018	66.529	0.006	0.006	0.000	0.000	0.000	0.000
770	A	798	ARG	1	0.822	0.885	68.902	0.155	0.155	0.000	0.000	0.000	0.000
771	A	799	TYR	0	-0.003	0.000	65.419	0.004	0.004	0.000	0.000	0.000	0.000
772	A	800	TRP	0	0.038	-0.003	62.323	0.009	0.009	0.000	0.000	0.000	0.000
773	A	801	TYR	0	-0.009	-0.020	68.758	0.005	0.005	0.000	0.000	0.000	0.000
774	A	802	ARG	1	0.795	0.874	71.276	0.127	0.127	0.000	0.000	0.000	0.000
775	A	803	ASN	0	-0.006	-0.005	66.754	0.010	0.010	0.000	0.000	0.000	0.000
776	A	804	LEU	0	-0.022	-0.008	70.370	0.004	0.004	0.000	0.000	0.000	0.000
777	A	805	ARG	1	0.823	0.891	72.922	0.093	0.093	0.000	0.000	0.000	0.000
778	A	806	GLU	-1	-0.862	-0.925	73.094	-0.102	-0.102	0.000	0.000	0.000	0.000
779	A	807	THR	0	-0.063	-0.032	73.926	0.002	0.002	0.000	0.000	0.000	0.000
780	A	808	VAL	0	-0.019	-0.002	68.395	-0.004	-0.004	0.000	0.000	0.000	0.000
781	A	809	ARG	1	0.866	0.921	69.738	0.118	0.118	0.000	0.000	0.000	0.000
782	A	810	PHE	0	0.020	0.001	62.824	-0.006	-0.006	0.000	0.000	0.000	0.000
783	A	811	ALA	0	0.028	0.008	66.028	-0.003	-0.003	0.000	0.000	0.000	0.000
784	A	812	ASP	-1	-0.829	-0.930	66.614	-0.112	-0.112	0.000	0.000	0.000	0.000
785	A	813	ALA	0	-0.023	-0.013	63.841	-0.006	-0.006	0.000	0.000	0.000	0.000
786	A	814	VAL	0	0.003	0.001	61.168	-0.006	-0.006	0.000	0.000	0.000	0.000
787	A	815	THR	0	0.035	0.040	61.730	-0.007	-0.007	0.000	0.000	0.000	0.000
788	A	816	ARG	1	0.912	0.959	62.368	0.139	0.139	0.000	0.000	0.000	0.000
789	A	817	LEU	0	-0.057	-0.013	57.674	-0.009	-0.009	0.000	0.000	0.000	0.000
790	A	818	ALA	0	0.044	0.032	58.200	-0.007	-0.007	0.000	0.000	0.000	0.000
791	A	819	GLU	-1	-0.917	-0.954	58.724	-0.128	-0.128	0.000	0.000	0.000	0.000
792	A	820	SER	0	-0.168	-0.105	57.987	-0.008	-0.008	0.000	0.000	0.000	0.000
793	A	821	GLY	0	0.016	0.011	55.012	-0.012	-0.012	0.000	0.000	0.000	0.000
794	A	822	TYR	0	-0.088	-0.058	52.689	-0.010	-0.010	0.000	0.000	0.000	0.000
795	A	823	ASP	-1	-0.812	-0.896	50.594	-0.141	-0.141	0.000	0.000	0.000	0.000
796	A	824	ALA	0	0.038	0.024	50.661	0.011	0.011	0.000	0.000	0.000	0.000
797	A	825	PHE	0	-0.025	-0.018	52.650	-0.010	-0.010	0.000	0.000	0.000	0.000
798	A	826	ILE	0	0.047	0.019	49.922	0.010	0.010	0.000	0.000	0.000	0.000
799	A	827	GLU	-1	-0.701	-0.827	54.495	-0.075	-0.075	0.000	0.000	0.000	0.000
800	A	828	VAL	0	-0.031	-0.006	53.410	0.008	0.008	0.000	0.000	0.000	0.000
801	A	829	SER	0	-0.069	-0.070	55.837	-0.001	-0.001	0.000	0.000	0.000	0.000
802	A	830	PRO	0	0.033	-0.003	57.486	0.003	0.003	0.000	0.000	0.000	0.000
803	A	831	HIS	0	0.027	0.014	59.135	0.012	0.012	0.000	0.000	0.000	0.000
804	A	832	PRO	0	-0.011	0.021	59.998	-0.006	-0.006	0.000	0.000	0.000	0.000
805	A	833	VAL	0	-0.080	-0.062	61.741	0.006	0.006	0.000	0.000	0.000	0.000
806	A	834	VAL	0	-0.059	-0.040	61.967	0.000	0.000	0.000	0.000	0.000	0.000
807	A	835	VAL	0	0.053	0.033	59.133	-0.001	-0.001	0.000	0.000	0.000	0.000
808	A	836	GLN	0	0.019	-0.001	61.821	0.001	0.001	0.000	0.000	0.000	0.000
809	A	837	ALA	0	-0.048	-0.020	64.663	0.001	0.001	0.000	0.000	0.000	0.000
810	A	838	VAL	0	-0.048	-0.032	59.616	-0.004	-0.004	0.000	0.000	0.000	0.000
811	A	839	GLU	-1	-0.839	-0.930	59.346	-0.070	-0.070	0.000	0.000	0.000	0.000
812	A	840	GLU	-1	-0.966	-0.972	62.791	-0.058	-0.058	0.000	0.000	0.000	0.000
813	A	841	ALA	0	-0.097	-0.062	64.591	-0.001	-0.001	0.000	0.000	0.000	0.000
814	A	842	VAL	0	0.003	0.004	59.511	-0.007	-0.007	0.000	0.000	0.000	0.000
815	A	843	GLU	-1	-0.902	-0.951	62.564	-0.058	-0.058	0.000	0.000	0.000	0.000
816	A	844	GLU	-1	-1.086	-1.033	64.601	-0.078	-0.078	0.000	0.000	0.000	0.000
817	A	845	ALA	0	0.006	-0.006	62.588	-0.005	-0.005	0.000	0.000	0.000	0.000
818	A	846	ASP	-1	-0.962	-0.970	63.325	-0.106	-0.106	0.000	0.000	0.000	0.000
819	A	847	GLY	0	-0.041	-0.022	59.424	-0.007	-0.007	0.000	0.000	0.000	0.000
820	A	848	ALA	0	-0.049	-0.032	57.967	0.000	0.000	0.000	0.000	0.000	0.000
821	A	849	GLU	-1	-0.951	-0.968	58.287	-0.060	-0.060	0.000	0.000	0.000	0.000
822	A	850	ASP	-1	-0.863	-0.925	52.526	-0.093	-0.093	0.000	0.000	0.000	0.000
823	A	851	ALA	0	-0.003	0.019	53.975	-0.004	-0.004	0.000	0.000	0.000	0.000
824	A	852	VAL	0	0.009	0.006	51.099	0.009	0.009	0.000	0.000	0.000	0.000
825	A	853	VAL	0	-0.008	0.001	54.573	-0.010	-0.010	0.000	0.000	0.000	0.000
826	A	854	VAL	0	-0.028	-0.012	52.274	0.011	0.011	0.000	0.000	0.000	0.000
827	A	855	GLY	0	-0.002	0.005	55.495	-0.007	-0.007	0.000	0.000	0.000	0.000
828	A	856	SER	0	-0.045	-0.035	53.015	-0.005	-0.005	0.000	0.000	0.000	0.000
829	A	857	LEU	0	-0.013	0.015	53.173	0.006	0.006	0.000	0.000	0.000	0.000
830	A	858	HIS	0	0.059	0.009	56.360	-0.003	-0.003	0.000	0.000	0.000	0.000
831	A	859	ARG	1	0.930	0.963	59.704	0.027	0.027	0.000	0.000	0.000	0.000
832	A	860	ASP	-1	-0.938	-0.954	61.354	0.009	0.009	0.000	0.000	0.000	0.000
833	A	861	GLY	0	-0.018	-0.015	57.435	0.008	0.008	0.000	0.000	0.000	0.000
834	A	862	GLY	0	0.036	0.016	55.946	-0.009	-0.009	0.000	0.000	0.000	0.000
835	A	863	ASP	-1	-0.774	-0.873	51.188	0.029	0.029	0.000	0.000	0.000	0.000
836	A	864	LEU	0	-0.018	-0.007	44.713	-0.009	-0.009	0.000	0.000	0.000	0.000
837	A	865	SER	0	-0.041	-0.052	48.648	-0.003	-0.003	0.000	0.000	0.000	0.000
838	A	866	ALA	0	0.014	0.010	49.662	-0.001	-0.001	0.000	0.000	0.000	0.000
839	A	867	PHE	0	0.032	0.009	46.970	-0.004	-0.004	0.000	0.000	0.000	0.000
840	A	868	LEU	0	0.007	0.000	44.005	-0.008	-0.008	0.000	0.000	0.000	0.000
841	A	869	ARG	1	0.922	0.963	47.479	-0.036	-0.036	0.000	0.000	0.000	0.000
842	A	870	SER	0	-0.037	-0.011	49.965	-0.001	-0.001	0.000	0.000	0.000	0.000
843	A	871	MET	0	-0.020	-0.011	44.436	-0.013	-0.013	0.000	0.000	0.000	0.000
844	A	872	ALA	0	0.012	0.005	46.369	-0.007	-0.007	0.000	0.000	0.000	0.000
845	A	873	THR	0	-0.018	-0.016	47.375	0.001	0.001	0.000	0.000	0.000	0.000
846	A	874	ALA	0	0.012	0.003	48.460	-0.004	-0.004	0.000	0.000	0.000	0.000
847	A	875	HIS	0	-0.060	-0.041	40.991	0.008	0.008	0.000	0.000	0.000	0.000
848	A	876	VAL	0	-0.053	-0.020	45.641	-0.006	-0.006	0.000	0.000	0.000	0.000
849	A	877	SER	0	0.038	0.020	47.393	0.005	0.005	0.000	0.000	0.000	0.000
850	A	878	GLY	0	0.022	0.015	45.633	-0.008	-0.008	0.000	0.000	0.000	0.000
851	A	879	VAL	0	-0.026	-0.001	45.384	-0.016	-0.016	0.000	0.000	0.000	0.000
852	A	880	ASP	-1	-0.914	-0.941	40.099	-0.200	-0.200	0.000	0.000	0.000	0.000
853	A	881	ILE	0	0.026	-0.011	40.639	-0.001	-0.001	0.000	0.000	0.000	0.000
854	A	882	ARG	1	0.835	0.905	32.839	0.265	0.265	0.000	0.000	0.000	0.000
855	A	883	TRP	0	0.026	-0.014	37.814	0.017	0.017	0.000	0.000	0.000	0.000
856	A	884	ASP	-1	-0.807	-0.887	33.562	-0.154	-0.154	0.000	0.000	0.000	0.000
857	A	885	VAL	0	-0.064	-0.028	35.513	0.014	0.014	0.000	0.000	0.000	0.000
858	A	886	ALA	0	-0.027	-0.006	37.924	0.008	0.008	0.000	0.000	0.000	0.000
859	A	887	LEU	0	-0.045	-0.007	35.936	0.025	0.025	0.000	0.000	0.000	0.000
860	A	888	PRO	0	-0.005	0.000	34.436	0.003	0.003	0.000	0.000	0.000	0.000
861	A	889	GLY	0	-0.045	-0.034	31.470	0.020	0.020	0.000	0.000	0.000	0.000
862	A	890	ALA	0	0.001	0.013	31.802	0.046	0.046	0.000	0.000	0.000	0.000
863	A	891	ALA	0	0.006	-0.007	27.855	-0.025	-0.025	0.000	0.000	0.000	0.000
864	A	892	PRO	0	-0.018	-0.010	27.177	0.018	0.018	0.000	0.000	0.000	0.000
865	A	893	PHE	0	0.002	0.008	28.297	0.063	0.063	0.000	0.000	0.000	0.000
866	A	894	ALA	0	-0.014	-0.006	27.677	-0.033	-0.033	0.000	0.000	0.000	0.000
867	A	895	LEU	0	-0.011	-0.002	29.425	0.007	0.007	0.000	0.000	0.000	0.000
868	A	896	PRO	0	-0.008	0.001	31.397	0.024	0.024	0.000	0.000	0.000	0.000
869	A	897	THR	0	0.017	0.021	30.797	-0.024	-0.024	0.000	0.000	0.000	0.000
870	A	898	TYR	0	0.050	0.019	33.508	-0.008	-0.008	0.000	0.000	0.000	0.000
871	A	899	PRO	0	-0.030	0.004	36.445	0.017	0.017	0.000	0.000	0.000	0.000
872	A	900	PHE	0	-0.003	-0.013	34.646	-0.017	-0.017	0.000	0.000	0.000	0.000
873	A	901	GLN	0	-0.073	-0.047	40.249	0.015	0.015	0.000	0.000	0.000	0.000
874	A	902	ARG	1	0.772	0.874	37.184	-0.220	-0.220	0.000	0.000	0.000	0.000
875	A	903	LYS	1	0.937	0.964	43.876	-0.069	-0.069	0.000	0.000	0.000	0.000
876	A	904	ARG	1	0.851	0.912	45.220	-0.151	-0.151	0.000	0.000	0.000	0.000
877	A	905	TYR	0	0.002	-0.003	44.529	-0.019	-0.019	0.000	0.000	0.000	0.000
878	A	906	TRP	0	-0.007	-0.024	42.502	0.018	0.018	0.000	0.000	0.000	0.000
879	A	907	LEU	0	-0.021	0.015	46.580	-0.012	-0.012	0.000	0.000	0.000	0.000
880	A	908	GLN	-1	-0.882	-0.914	49.187	0.088	0.088	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:29:GLU)