FMO DATABASE

FMODB ID: 6Y5MZ

Calculation Name: 5TXE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TXE

Chain ID: A

ChEMBL ID:

UniProt ID: E8RUP8

Base Structure: X-ray

Registration Date: 2023-09-23

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	649
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15308083.152606
FMO2-HF: Nuclear repulsion	15053761.830891
FMO2-HF: Total energy	-254321.321716
FMO2-MP2: Total energy	-255070.861322

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:35:ALA)

Summations of interaction energy for fragment #1(A:35: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.
-1.703	2.839	2.352	-2.332	-4.561	-0.013

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.025

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	37	PRO	0	0.057	0.027	3.790	-0.817	0.804	0.000	-0.867	-0.754	0.004
4	A	38	VAL	0	0.026	0.015	6.318	0.278	0.278	0.000	0.000	0.000	0.000
5	A	39	THR	0	0.017	-0.008	8.791	0.040	0.040	0.000	0.000	0.000	0.000
6	A	40	PRO	0	0.043	0.013	12.000	0.062	0.062	0.000	0.000	0.000	0.000
7	A	41	GLU	-1	-0.773	-0.881	14.183	-0.521	-0.521	0.000	0.000	0.000	0.000
8	A	42	VAL	0	-0.029	0.002	9.401	0.049	0.049	0.000	0.000	0.000	0.000
9	A	43	LEU	0	-0.003	-0.002	12.626	0.074	0.074	0.000	0.000	0.000	0.000
10	A	44	VAL	0	-0.033	-0.019	14.474	0.057	0.057	0.000	0.000	0.000	0.000
11	A	45	ARG	1	0.823	0.915	15.068	0.370	0.370	0.000	0.000	0.000	0.000
12	A	46	LEU	0	-0.030	0.010	11.473	0.030	0.030	0.000	0.000	0.000	0.000
13	A	47	ALA	0	0.029	0.030	15.560	0.015	0.015	0.000	0.000	0.000	0.000
14	A	48	ASP	-1	-0.829	-0.905	18.703	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	49	ILE	0	-0.010	-0.009	21.532	0.010	0.010	0.000	0.000	0.000	0.000
16	A	50	GLY	0	0.033	0.019	24.670	0.002	0.002	0.000	0.000	0.000	0.000
17	A	51	THR	0	-0.040	-0.004	27.274	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	52	MET	0	0.044	0.021	24.723	0.003	0.003	0.000	0.000	0.000	0.000
19	A	53	SER	0	-0.033	-0.002	25.252	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	54	ALA	0	0.009	0.019	26.656	0.008	0.008	0.000	0.000	0.000	0.000
21	A	55	SER	0	0.022	-0.003	27.794	0.000	0.000	0.000	0.000	0.000	0.000
22	A	56	GLU	-1	-0.685	-0.812	30.092	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	57	THR	0	-0.043	-0.022	31.925	0.003	0.003	0.000	0.000	0.000	0.000
24	A	58	THR	0	-0.030	-0.002	30.366	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	59	PRO	0	0.015	0.023	31.804	0.001	0.001	0.000	0.000	0.000	0.000
26	A	60	LEU	0	-0.012	-0.035	26.535	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	61	LEU	0	-0.045	-0.009	28.392	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	62	SER	0	0.011	0.010	31.294	0.000	0.000	0.000	0.000	0.000	0.000
29	A	63	LEU	0	-0.002	0.000	32.577	0.001	0.001	0.000	0.000	0.000	0.000
30	A	64	SER	0	0.001	-0.005	35.145	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	65	PRO	0	-0.005	-0.009	37.538	0.001	0.001	0.000	0.000	0.000	0.000
32	A	66	ASP	-1	-0.785	-0.858	38.702	0.014	0.014	0.000	0.000	0.000	0.000
33	A	67	GLY	0	-0.018	-0.017	36.505	0.003	0.003	0.000	0.000	0.000	0.000
34	A	68	ARG	1	0.826	0.906	34.781	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	69	TYR	0	0.012	0.023	32.411	0.003	0.003	0.000	0.000	0.000	0.000
36	A	70	VAL	0	-0.013	0.004	28.554	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	71	ALA	0	0.012	0.019	30.501	0.001	0.001	0.000	0.000	0.000	0.000
38	A	72	PHE	0	0.019	-0.018	24.168	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	73	GLN	0	0.059	0.036	28.246	0.002	0.002	0.000	0.000	0.000	0.000
40	A	74	VAL	0	-0.034	-0.018	21.980	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	75	ARG	1	0.844	0.907	23.122	0.137	0.137	0.000	0.000	0.000	0.000
42	A	76	GLN	0	-0.029	-0.028	16.945	0.014	0.014	0.000	0.000	0.000	0.000
43	A	77	ALA	0	0.016	0.017	20.486	0.012	0.012	0.000	0.000	0.000	0.000
44	A	78	ASP	-1	-0.714	-0.851	20.034	-0.248	-0.248	0.000	0.000	0.000	0.000
45	A	79	PRO	0	-0.042	-0.027	19.412	0.017	0.017	0.000	0.000	0.000	0.000
46	A	80	VAL	0	-0.038	-0.010	21.118	0.001	0.001	0.000	0.000	0.000	0.000
47	A	81	THR	0	-0.014	-0.037	23.735	0.016	0.016	0.000	0.000	0.000	0.000
48	A	82	ASN	0	-0.025	-0.010	25.240	0.001	0.001	0.000	0.000	0.000	0.000
49	A	83	LEU	0	0.041	0.027	25.744	0.012	0.012	0.000	0.000	0.000	0.000
50	A	84	ASN	0	-0.029	-0.016	24.927	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	85	VAL	0	0.023	0.018	24.259	0.010	0.010	0.000	0.000	0.000	0.000
52	A	86	PHE	0	0.003	-0.006	25.177	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	87	ARG	1	0.880	0.912	21.388	0.060	0.060	0.000	0.000	0.000	0.000
54	A	88	MET	0	-0.019	0.017	27.732	0.000	0.000	0.000	0.000	0.000	0.000
55	A	89	VAL	0	-0.008	-0.005	25.259	0.003	0.003	0.000	0.000	0.000	0.000
56	A	90	VAL	0	0.031	0.011	28.542	0.001	0.001	0.000	0.000	0.000	0.000
57	A	91	LYS	1	0.811	0.900	24.069	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	92	ALA	0	0.043	0.031	28.483	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	93	THR	0	0.006	-0.028	28.764	0.006	0.006	0.000	0.000	0.000	0.000
60	A	94	ASP	-1	-0.894	-0.941	29.609	0.046	0.046	0.000	0.000	0.000	0.000
61	A	95	GLY	0	-0.009	-0.009	26.447	0.007	0.007	0.000	0.000	0.000	0.000
62	A	96	ALA	0	-0.034	-0.011	25.820	0.005	0.005	0.000	0.000	0.000	0.000
63	A	97	THR	0	0.004	0.005	27.967	0.001	0.001	0.000	0.000	0.000	0.000
64	A	98	ASP	-1	-0.882	-0.932	23.191	0.056	0.056	0.000	0.000	0.000	0.000
65	A	99	ALA	0	-0.068	-0.035	23.920	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	100	ILE	0	-0.018	-0.003	25.838	0.000	0.000	0.000	0.000	0.000	0.000
67	A	101	ASP	-1	-0.810	-0.888	25.877	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	102	VAL	0	-0.039	-0.034	28.818	0.003	0.003	0.000	0.000	0.000	0.000
69	A	103	ASP	-1	-0.787	-0.869	31.426	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	104	VAL	0	-0.030	-0.013	28.001	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	105	GLY	0	-0.029	-0.001	29.832	0.002	0.002	0.000	0.000	0.000	0.000
72	A	106	GLY	0	0.035	0.025	31.278	0.003	0.003	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.855	-0.916	32.099	-0.073	-0.073	0.000	0.000	0.000	0.000
74	A	108	TYR	0	-0.049	-0.062	27.635	0.000	0.000	0.000	0.000	0.000	0.000
75	A	109	LEU	0	0.036	0.036	32.121	0.000	0.000	0.000	0.000	0.000	0.000
76	A	110	PHE	0	0.002	-0.004	32.924	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	111	TRP	0	-0.056	-0.020	32.681	0.005	0.005	0.000	0.000	0.000	0.000
78	A	112	THR	0	-0.020	-0.012	35.956	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	113	ILE	0	0.025	0.007	39.546	0.003	0.003	0.000	0.000	0.000	0.000
80	A	114	PRO	0	0.042	0.036	42.433	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	115	SER	0	-0.064	-0.044	43.517	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	116	TRP	0	0.028	0.015	43.901	0.001	0.001	0.000	0.000	0.000	0.000
83	A	117	GLY	0	0.051	0.027	48.769	0.001	0.001	0.000	0.000	0.000	0.000
84	A	118	TYR	0	0.003	-0.001	47.674	0.000	0.000	0.000	0.000	0.000	0.000
85	A	119	ALA	0	0.022	0.004	48.139	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	120	ARG	1	0.860	0.909	43.298	0.049	0.049	0.000	0.000	0.000	0.000
87	A	121	ASN	0	-0.008	0.001	41.414	0.001	0.001	0.000	0.000	0.000	0.000
88	A	122	ALA	0	0.032	0.020	40.595	0.000	0.000	0.000	0.000	0.000	0.000
89	A	123	PRO	0	-0.015	-0.013	36.494	0.001	0.001	0.000	0.000	0.000	0.000
90	A	124	SER	0	0.029	0.022	34.345	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	125	GLY	0	0.042	0.018	32.440	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	126	ALA	0	0.010	0.019	29.786	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	127	ASN	0	-0.027	-0.015	28.075	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	128	LEU	0	0.036	0.016	31.122	0.001	0.001	0.000	0.000	0.000	0.000
95	A	129	THR	0	-0.043	-0.024	31.062	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	130	ILE	0	-0.009	0.008	31.966	0.005	0.005	0.000	0.000	0.000	0.000
97	A	131	GLN	0	0.009	0.017	32.548	0.000	0.000	0.000	0.000	0.000	0.000
98	A	132	PRO	0	-0.039	-0.008	32.571	0.000	0.000	0.000	0.000	0.000	0.000
99	A	133	ARG	1	0.781	0.859	35.590	0.028	0.028	0.000	0.000	0.000	0.000
100	A	134	TRP	0	0.018	-0.008	33.833	0.001	0.001	0.000	0.000	0.000	0.000
101	A	135	SER	0	-0.046	-0.024	39.688	0.000	0.000	0.000	0.000	0.000	0.000
102	A	136	PRO	0	0.011	-0.012	42.810	0.002	0.002	0.000	0.000	0.000	0.000
103	A	137	SER	0	-0.043	-0.044	44.994	0.002	0.002	0.000	0.000	0.000	0.000
104	A	138	GLY	0	-0.003	-0.008	40.692	0.002	0.002	0.000	0.000	0.000	0.000
105	A	139	THR	0	-0.036	-0.027	39.564	0.000	0.000	0.000	0.000	0.000	0.000
106	A	140	HIS	0	0.015	-0.006	39.718	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	141	LEU	0	-0.004	0.011	34.035	0.000	0.000	0.000	0.000	0.000	0.000
108	A	142	ALA	0	0.012	0.000	38.588	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	143	TYR	0	-0.034	-0.050	35.479	0.002	0.002	0.000	0.000	0.000	0.000
110	A	144	LEU	0	0.000	0.012	37.770	0.000	0.000	0.000	0.000	0.000	0.000
111	A	145	ARG	1	0.846	0.898	34.336	0.046	0.046	0.000	0.000	0.000	0.000
112	A	146	GLN	0	-0.036	-0.017	35.980	0.003	0.003	0.000	0.000	0.000	0.000
113	A	147	ASP	-1	-0.737	-0.867	36.337	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	148	GLN	0	-0.035	-0.024	38.084	0.006	0.006	0.000	0.000	0.000	0.000
115	A	149	GLY	0	-0.030	-0.007	39.198	0.002	0.002	0.000	0.000	0.000	0.000
116	A	150	ARG	1	0.782	0.884	40.669	0.042	0.042	0.000	0.000	0.000	0.000
117	A	151	VAL	0	-0.039	-0.031	39.352	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	152	ARG	1	0.768	0.843	40.592	0.045	0.045	0.000	0.000	0.000	0.000
119	A	153	VAL	0	-0.017	-0.008	40.595	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	154	TRP	0	0.014	-0.005	37.610	0.002	0.002	0.000	0.000	0.000	0.000
121	A	155	ARG	1	0.892	0.946	40.147	0.014	0.014	0.000	0.000	0.000	0.000
122	A	156	ALA	0	0.024	0.014	36.076	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	157	SER	0	-0.036	-0.038	37.889	0.002	0.002	0.000	0.000	0.000	0.000
124	A	158	VAL	0	-0.048	-0.025	35.455	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	159	LYS	1	0.917	0.952	34.185	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	160	GLY	0	0.048	0.039	33.150	0.002	0.002	0.000	0.000	0.000	0.000
127	A	161	GLU	-1	-0.874	-0.913	34.033	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	162	GLY	0	0.014	0.002	36.920	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	163	ALA	0	-0.023	-0.011	36.379	0.002	0.002	0.000	0.000	0.000	0.000
130	A	164	SER	0	-0.043	-0.015	38.243	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	165	PRO	0	0.011	0.018	40.793	0.001	0.001	0.000	0.000	0.000	0.000
132	A	166	VAL	0	-0.026	-0.027	42.450	0.002	0.002	0.000	0.000	0.000	0.000
133	A	167	ILE	0	-0.056	-0.025	44.799	0.001	0.001	0.000	0.000	0.000	0.000
134	A	168	GLU	-1	-0.767	-0.853	45.045	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	169	ASP	-1	-0.768	-0.879	47.105	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	170	ALA	0	0.022	0.011	48.933	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	171	TYR	0	-0.079	-0.039	48.495	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	172	ASP	-1	-0.776	-0.861	43.301	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	173	ILE	0	-0.049	-0.020	43.481	0.002	0.002	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.830	-0.909	42.681	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	175	ASP	-1	-0.823	-0.887	41.652	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	176	VAL	0	-0.023	-0.026	41.753	0.001	0.001	0.000	0.000	0.000	0.000
143	A	177	GLN	0	0.010	0.007	42.805	0.001	0.001	0.000	0.000	0.000	0.000
144	A	178	TRP	0	-0.018	-0.006	41.522	0.000	0.000	0.000	0.000	0.000	0.000
145	A	179	LEU	0	-0.063	-0.035	46.580	0.001	0.001	0.000	0.000	0.000	0.000
146	A	180	ASP	-1	-0.761	-0.868	49.738	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	181	ASP	-1	-0.776	-0.844	45.830	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	182	ASN	0	-0.076	-0.040	47.657	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	183	THR	0	-0.045	-0.041	49.830	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	184	LEU	0	0.018	0.020	45.087	0.000	0.000	0.000	0.000	0.000	0.000
151	A	185	ILE	0	0.010	0.001	48.309	0.000	0.000	0.000	0.000	0.000	0.000
152	A	186	TYR	0	-0.032	-0.037	46.834	0.000	0.000	0.000	0.000	0.000	0.000
153	A	187	SER	0	0.018	0.002	46.748	0.002	0.002	0.000	0.000	0.000	0.000
154	A	188	GLY	0	0.042	0.023	46.923	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	189	ARG	1	0.798	0.888	46.018	0.039	0.039	0.000	0.000	0.000	0.000
156	A	190	PRO	0	0.011	0.020	50.692	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	191	GLY	0	0.097	0.040	53.100	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	192	PHE	0	-0.049	-0.026	47.984	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	193	VAL	0	0.048	0.021	49.899	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	194	GLU	-1	-0.944	-0.975	52.348	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	195	ALA	0	0.008	0.005	54.021	0.000	0.000	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.822	-0.922	48.443	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	197	ALA	0	-0.015	-0.007	53.290	0.000	0.000	0.000	0.000	0.000	0.000
164	A	198	GLU	-1	-0.825	-0.907	56.176	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	199	ILE	0	-0.023	-0.006	53.336	0.000	0.000	0.000	0.000	0.000	0.000
166	A	200	GLU	-1	-0.820	-0.898	55.253	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	201	ARG	1	0.778	0.876	57.029	0.030	0.030	0.000	0.000	0.000	0.000
168	A	202	GLU	-1	-0.829	-0.902	59.216	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	203	GLY	0	0.048	0.030	58.398	0.000	0.000	0.000	0.000	0.000	0.000
170	A	204	ARG	1	0.877	0.936	59.263	0.033	0.033	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.822	0.906	62.397	0.030	0.030	0.000	0.000	0.000	0.000
172	A	206	GLY	0	-0.006	0.019	60.702	0.000	0.000	0.000	0.000	0.000	0.000
173	A	207	TRP	0	-0.044	-0.026	54.808	0.000	0.000	0.000	0.000	0.000	0.000
174	A	208	VAL	0	0.012	0.005	59.901	0.000	0.000	0.000	0.000	0.000	0.000
175	A	209	TYR	0	-0.002	0.002	53.291	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	210	ASP	-1	-0.756	-0.857	57.354	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	211	GLU	-1	-0.864	-0.935	54.879	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	212	ARG	1	0.814	0.872	53.482	0.033	0.033	0.000	0.000	0.000	0.000
179	A	213	PHE	0	-0.012	-0.008	51.718	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	214	HIS	0	-0.023	-0.001	43.581	0.000	0.000	0.000	0.000	0.000	0.000
181	A	215	PRO	0	0.036	0.011	47.177	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	216	LEU	0	-0.053	-0.010	41.321	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	217	THR	0	-0.009	-0.027	41.643	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	218	GLY	0	-0.005	0.002	43.956	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	219	ALA	0	-0.023	-0.006	46.952	0.001	0.001	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.835	0.895	50.321	0.046	0.046	0.000	0.000	0.000	0.000
187	A	221	PRO	0	0.001	0.020	51.175	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	222	ARG	1	0.854	0.930	44.656	0.052	0.052	0.000	0.000	0.000	0.000
189	A	223	VAL	0	0.005	0.007	50.524	0.002	0.002	0.000	0.000	0.000	0.000
190	A	224	LEU	0	-0.005	0.002	50.842	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	225	GLU	-1	-0.836	-0.918	49.920	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	226	PRO	0	-0.064	-0.028	53.413	0.000	0.000	0.000	0.000	0.000	0.000
193	A	227	ILE	0	-0.004	-0.019	51.870	0.000	0.000	0.000	0.000	0.000	0.000
194	A	228	SER	0	-0.013	-0.020	52.499	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	229	ILE	0	-0.011	0.002	48.375	0.000	0.000	0.000	0.000	0.000	0.000
196	A	230	VAL	0	-0.015	0.005	51.931	0.002	0.002	0.000	0.000	0.000	0.000
197	A	231	TYR	0	0.048	0.015	49.306	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	232	GLN	0	-0.049	-0.021	51.935	0.001	0.001	0.000	0.000	0.000	0.000
199	A	233	VAL	0	-0.004	-0.002	51.725	0.000	0.000	0.000	0.000	0.000	0.000
200	A	234	LEU	0	-0.001	0.009	48.884	0.000	0.000	0.000	0.000	0.000	0.000
201	A	235	ASP	-1	-0.769	-0.834	51.502	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	236	LEU	0	-0.011	-0.025	46.817	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	237	LYS	1	0.845	0.910	50.955	0.008	0.008	0.000	0.000	0.000	0.000
204	A	238	THR	0	-0.042	-0.039	53.854	0.000	0.000	0.000	0.000	0.000	0.000
205	A	239	GLY	0	0.000	0.014	53.274	0.000	0.000	0.000	0.000	0.000	0.000
206	A	240	THR	0	-0.049	-0.027	54.334	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	241	ARG	1	0.891	0.933	50.284	0.023	0.023	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.793	0.864	56.043	0.013	0.013	0.000	0.000	0.000	0.000
209	A	243	ALA	0	0.054	0.023	56.231	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	244	ALA	0	-0.006	0.009	54.066	0.001	0.001	0.000	0.000	0.000	0.000
211	A	245	THR	0	-0.001	-0.028	56.182	0.000	0.000	0.000	0.000	0.000	0.000
212	A	246	PRO	0	0.036	-0.002	56.572	0.000	0.000	0.000	0.000	0.000	0.000
213	A	247	THR	0	0.030	0.011	55.774	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	248	GLU	-1	-0.761	-0.818	53.364	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	249	VAL	0	-0.002	-0.009	51.886	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	250	ALA	0	0.026	0.017	51.244	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	251	ARG	1	0.838	0.930	48.477	0.009	0.009	0.000	0.000	0.000	0.000
218	A	252	LEU	0	-0.032	-0.013	45.270	0.000	0.000	0.000	0.000	0.000	0.000
219	A	253	ARG	1	0.879	0.943	46.672	0.021	0.021	0.000	0.000	0.000	0.000
220	A	254	GLU	-1	-0.941	-0.962	48.186	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	255	LYS	1	0.948	0.960	40.278	0.028	0.028	0.000	0.000	0.000	0.000
222	A	256	PRO	0	-0.018	-0.011	41.997	0.001	0.001	0.000	0.000	0.000	0.000
223	A	257	ASP	-1	-0.819	-0.903	42.452	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	258	PRO	0	-0.028	-0.017	38.745	0.002	0.002	0.000	0.000	0.000	0.000
225	A	259	LEU	0	0.001	-0.015	39.799	0.002	0.002	0.000	0.000	0.000	0.000
226	A	260	ARG	1	0.912	0.932	42.654	0.007	0.007	0.000	0.000	0.000	0.000
227	A	261	ALA	0	-0.020	-0.006	43.617	0.000	0.000	0.000	0.000	0.000	0.000
228	A	262	MET	0	-0.019	0.004	45.647	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	263	VAL	0	0.020	0.021	46.239	0.001	0.001	0.000	0.000	0.000	0.000
230	A	264	GLY	0	0.060	0.033	48.993	0.000	0.000	0.000	0.000	0.000	0.000
231	A	265	ARG	1	0.894	0.933	52.449	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	266	THR	0	0.007	0.016	50.842	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	267	THR	0	0.026	0.020	50.177	0.000	0.000	0.000	0.000	0.000	0.000
234	A	268	PHE	0	0.016	0.000	46.423	0.000	0.000	0.000	0.000	0.000	0.000
235	A	269	SER	0	-0.008	-0.008	46.679	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	270	VAL	0	0.056	0.027	43.268	0.001	0.001	0.000	0.000	0.000	0.000
237	A	271	SER	0	0.029	0.019	46.353	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	272	ARG	1	0.886	0.962	44.985	0.022	0.022	0.000	0.000	0.000	0.000
239	A	273	THR	0	0.012	-0.001	49.658	0.001	0.001	0.000	0.000	0.000	0.000
240	A	274	ASP	-1	-0.783	-0.874	51.738	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	275	PRO	0	-0.003	-0.011	51.624	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	276	GLN	0	0.028	0.003	51.058	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	277	ASN	0	-0.027	-0.012	49.686	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	278	ILE	0	-0.003	-0.016	45.798	0.001	0.001	0.000	0.000	0.000	0.000
245	A	279	ASN	0	-0.028	-0.014	44.284	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	280	ALA	0	-0.041	0.002	45.579	0.001	0.001	0.000	0.000	0.000	0.000
247	A	281	PRO	0	0.010	0.011	44.154	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	282	THR	0	-0.015	-0.017	43.020	0.002	0.002	0.000	0.000	0.000	0.000
249	A	283	THR	0	0.007	-0.010	44.556	0.000	0.000	0.000	0.000	0.000	0.000
250	A	284	LEU	0	0.006	0.005	43.877	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	285	VAL	0	-0.042	-0.018	46.211	0.001	0.001	0.000	0.000	0.000	0.000
252	A	286	ALA	0	0.011	-0.001	49.383	0.000	0.000	0.000	0.000	0.000	0.000
253	A	287	ARG	1	0.893	0.969	51.587	0.003	0.003	0.000	0.000	0.000	0.000
254	A	288	ARG	1	0.930	0.960	53.571	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	289	GLY	0	-0.036	-0.021	56.510	0.000	0.000	0.000	0.000	0.000	0.000
256	A	290	GLU	-1	-0.877	-0.942	57.685	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	291	GLY	0	-0.024	-0.003	59.741	0.000	0.000	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.889	-0.966	58.377	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	293	PRO	0	-0.052	-0.022	54.707	0.001	0.001	0.000	0.000	0.000	0.000
260	A	294	VAL	0	0.012	0.013	53.570	0.000	0.000	0.000	0.000	0.000	0.000
261	A	295	ARG	1	0.875	0.913	49.611	0.006	0.006	0.000	0.000	0.000	0.000
262	A	296	CYS	0	-0.121	-0.036	40.381	0.001	0.001	0.000	0.000	0.000	0.000
263	A	297	ASP	-1	-0.797	-0.901	49.091	0.004	0.004	0.000	0.000	0.000	0.000
264	A	298	GLU	-1	-0.839	-0.920	43.861	0.008	0.008	0.000	0.000	0.000	0.000
265	A	299	GLU	-1	-0.820	-0.879	39.466	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	300	ALA	0	0.061	0.026	39.655	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	302	GLN	0	-0.007	0.000	42.102	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	303	ASN	0	-0.024	-0.015	39.518	0.000	0.000	0.000	0.000	0.000	0.000
269	A	304	ILE	0	0.004	0.015	38.388	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	305	THR	0	-0.062	-0.055	33.999	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	306	ARG	1	0.878	0.944	35.369	0.008	0.008	0.000	0.000	0.000	0.000
272	A	307	MET	0	-0.037	0.015	37.444	0.003	0.003	0.000	0.000	0.000	0.000
273	A	308	TRP	0	-0.016	-0.010	33.955	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	309	GLY	0	0.054	0.039	40.624	0.002	0.002	0.000	0.000	0.000	0.000
275	A	310	ASP	-1	-0.836	-0.914	41.407	0.017	0.017	0.000	0.000	0.000	0.000
276	A	311	GLU	-1	-0.721	-0.861	43.803	0.009	0.009	0.000	0.000	0.000	0.000
277	A	312	THR	0	-0.046	-0.020	44.215	0.001	0.001	0.000	0.000	0.000	0.000
278	A	313	ALA	0	-0.091	-0.060	42.984	0.003	0.003	0.000	0.000	0.000	0.000
279	A	314	ASN	0	-0.009	0.011	45.048	0.000	0.000	0.000	0.000	0.000	0.000
280	A	315	VAL	0	-0.043	-0.007	41.438	0.001	0.001	0.000	0.000	0.000	0.000
281	A	316	LEU	0	-0.021	-0.004	42.125	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	317	TYR	0	-0.040	-0.055	37.146	0.003	0.003	0.000	0.000	0.000	0.000
283	A	318	PHE	0	0.003	-0.013	37.585	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	319	LEU	0	0.022	0.012	31.298	0.003	0.003	0.000	0.000	0.000	0.000
285	A	320	ARG	1	0.779	0.849	33.878	0.002	0.002	0.000	0.000	0.000	0.000
286	A	321	ARG	1	0.831	0.884	31.561	0.037	0.037	0.000	0.000	0.000	0.000
287	A	322	GLU	-1	-0.739	-0.832	32.064	0.005	0.005	0.000	0.000	0.000	0.000
288	A	323	GLY	0	0.071	0.043	31.209	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	324	TRP	0	0.014	0.003	30.790	0.000	0.000	0.000	0.000	0.000	0.000
290	A	325	ALA	0	0.004	-0.009	30.982	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	326	SER	0	-0.073	-0.024	32.258	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	327	ASN	0	-0.027	0.000	26.679	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	328	GLU	-1	-0.866	-0.919	26.835	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	329	MET	0	-0.048	-0.014	27.489	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	330	ALA	0	-0.002	-0.005	29.064	0.006	0.006	0.000	0.000	0.000	0.000
296	A	331	LEU	0	-0.034	-0.016	31.382	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	332	TYR	0	-0.033	-0.044	33.272	0.006	0.006	0.000	0.000	0.000	0.000
298	A	333	ARG	1	0.934	0.972	36.753	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	334	MET	0	-0.015	0.015	39.243	0.000	0.000	0.000	0.000	0.000	0.000
300	A	335	PRO	0	0.034	0.013	43.057	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	336	ALA	0	0.007	0.002	46.146	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	337	ASP	-1	-0.897	-0.949	48.211	0.011	0.011	0.000	0.000	0.000	0.000
303	A	338	ALA	0	-0.050	-0.023	49.153	0.000	0.000	0.000	0.000	0.000	0.000
304	A	339	LEU	0	-0.008	-0.023	47.699	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	340	LYS	1	0.825	0.880	45.873	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	341	PRO	0	-0.030	-0.009	40.731	0.002	0.002	0.000	0.000	0.000	0.000
307	A	342	VAL	0	0.016	0.003	37.913	0.000	0.000	0.000	0.000	0.000	0.000
308	A	343	ARG	1	0.874	0.937	31.811	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	344	ILE	0	-0.051	-0.025	32.981	0.003	0.003	0.000	0.000	0.000	0.000
310	A	345	TRP	0	0.026	-0.001	24.944	0.002	0.002	0.000	0.000	0.000	0.000
311	A	346	HIS	0	-0.048	-0.045	28.548	0.000	0.000	0.000	0.000	0.000	0.000
312	A	347	ALA	0	0.018	0.026	23.454	0.008	0.008	0.000	0.000	0.000	0.000
313	A	348	THR	0	0.017	0.017	21.610	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	349	GLY	0	0.009	-0.009	22.174	0.002	0.002	0.000	0.000	0.000	0.000
315	A	350	LEU	0	-0.069	-0.023	23.153	0.000	0.000	0.000	0.000	0.000	0.000
316	A	351	LEU	0	0.008	-0.002	24.371	0.003	0.003	0.000	0.000	0.000	0.000
317	A	352	GLN	0	-0.068	-0.070	24.512	0.000	0.000	0.000	0.000	0.000	0.000
318	A	353	GLY	0	0.053	0.027	28.520	0.003	0.003	0.000	0.000	0.000	0.000
319	A	354	CYS	0	-0.115	-0.026	27.090	0.000	0.000	0.000	0.000	0.000	0.000
320	A	355	GLU	-1	-0.836	-0.919	31.959	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	356	ARG	1	0.782	0.863	33.477	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	357	GLN	0	0.082	0.064	33.919	0.001	0.001	0.000	0.000	0.000	0.000
323	A	358	ALA	0	0.025	-0.001	36.168	0.003	0.003	0.000	0.000	0.000	0.000
324	A	359	LYS	1	0.954	0.993	37.136	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	360	ARG	1	0.836	0.899	28.677	-0.035	-0.035	0.000	0.000	0.000	0.000
326	A	361	LEU	0	0.018	0.011	31.037	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	362	ILE	0	0.004	-0.006	28.581	0.006	0.006	0.000	0.000	0.000	0.000
328	A	364	ALA	0	0.083	0.048	24.512	0.003	0.003	0.000	0.000	0.000	0.000
329	A	365	GLN	0	0.003	-0.007	19.659	0.014	0.014	0.000	0.000	0.000	0.000
330	A	366	GLU	-1	-0.734	-0.827	19.531	-0.106	-0.106	0.000	0.000	0.000	0.000
331	A	367	SER	0	0.022	-0.007	18.347	0.012	0.012	0.000	0.000	0.000	0.000
332	A	368	ALA	0	0.064	0.042	17.140	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	369	LEU	0	0.023	0.003	11.270	-0.037	-0.037	0.000	0.000	0.000	0.000
334	A	370	GLN	0	-0.101	-0.060	12.671	0.026	0.026	0.000	0.000	0.000	0.000
335	A	371	PRO	0	0.039	0.018	13.584	0.004	0.004	0.000	0.000	0.000	0.000
336	A	372	ARG	1	0.752	0.858	16.504	0.116	0.116	0.000	0.000	0.000	0.000
337	A	373	ARG	1	0.888	0.971	16.570	-0.027	-0.027	0.000	0.000	0.000	0.000
338	A	374	LEU	0	0.016	0.003	20.399	0.001	0.001	0.000	0.000	0.000	0.000
339	A	375	VAL	0	-0.041	-0.026	21.588	0.011	0.011	0.000	0.000	0.000	0.000
340	A	376	THR	0	-0.023	-0.001	24.156	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	377	LEU	0	0.011	0.000	26.407	0.006	0.006	0.000	0.000	0.000	0.000
342	A	378	ASN	0	0.058	0.034	28.874	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	379	LEU	0	-0.013	-0.007	31.609	0.000	0.000	0.000	0.000	0.000	0.000
344	A	380	THR	0	-0.067	-0.048	34.521	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	381	SER	0	-0.001	-0.011	31.454	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	382	GLY	0	0.043	0.039	30.930	0.003	0.003	0.000	0.000	0.000	0.000
347	A	383	GLN	0	-0.013	-0.007	25.385	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	384	MET	0	0.020	0.022	21.559	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	385	SER	0	-0.028	-0.028	22.589	0.016	0.016	0.000	0.000	0.000	0.000
350	A	386	PRO	0	0.003	-0.004	18.717	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	387	LEU	0	-0.055	-0.006	21.346	0.006	0.006	0.000	0.000	0.000	0.000
352	A	388	TYR	0	0.072	0.020	20.747	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	389	ASP	-1	-0.763	-0.884	15.838	-0.061	-0.061	0.000	0.000	0.000	0.000
354	A	390	PRO	0	-0.037	-0.002	17.941	0.007	0.007	0.000	0.000	0.000	0.000
355	A	391	ASN	0	-0.020	-0.012	13.280	-0.060	-0.060	0.000	0.000	0.000	0.000
356	A	392	PRO	0	-0.024	-0.011	9.839	0.048	0.048	0.000	0.000	0.000	0.000
357	A	393	ASP	-1	-0.858	-0.914	9.827	0.162	0.162	0.000	0.000	0.000	0.000
358	A	394	LEU	0	0.041	0.004	7.852	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	395	SER	0	-0.035	-0.031	6.290	-0.116	-0.116	0.000	0.000	0.000	0.000
360	A	396	ARG	1	0.910	0.957	4.414	-0.041	0.179	-0.001	-0.036	-0.183	0.000
361	A	397	TYR	0	-0.016	-0.008	2.633	-2.362	-0.658	0.884	-1.151	-1.436	-0.013
362	A	398	ARG	1	0.850	0.911	2.408	1.395	2.495	1.387	-0.506	-1.982	-0.004
363	A	399	LEU	0	-0.004	-0.016	3.296	0.043	-0.060	0.082	0.228	-0.206	0.000
364	A	400	PRO	0	-0.011	-0.001	6.901	0.080	0.080	0.000	0.000	0.000	0.000
365	A	401	LYS	1	0.877	0.951	9.965	0.142	0.142	0.000	0.000	0.000	0.000
366	A	402	VAL	0	0.005	-0.009	12.371	-0.031	-0.031	0.000	0.000	0.000	0.000
367	A	403	GLU	-1	-0.851	-0.910	15.402	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	404	ARG	1	0.770	0.859	18.925	0.044	0.044	0.000	0.000	0.000	0.000
369	A	405	LEU	0	0.007	0.017	22.264	0.011	0.011	0.000	0.000	0.000	0.000
370	A	406	THR	0	-0.006	-0.024	25.051	0.000	0.000	0.000	0.000	0.000	0.000
371	A	407	LEU	0	0.008	0.017	28.604	0.003	0.003	0.000	0.000	0.000	0.000
372	A	408	ARG	1	0.825	0.888	31.908	0.023	0.023	0.000	0.000	0.000	0.000
373	A	409	ASN	0	0.004	0.002	35.310	0.004	0.004	0.000	0.000	0.000	0.000
374	A	410	ARG	1	0.830	0.871	36.502	0.058	0.058	0.000	0.000	0.000	0.000
375	A	411	ASN	0	-0.071	-0.034	39.561	0.000	0.000	0.000	0.000	0.000	0.000
376	A	412	GLY	0	0.000	0.004	40.207	0.002	0.002	0.000	0.000	0.000	0.000
377	A	413	ILE	0	-0.062	-0.028	36.811	0.003	0.003	0.000	0.000	0.000	0.000
378	A	414	GLU	-1	-0.842	-0.892	34.299	-0.022	-0.022	0.000	0.000	0.000	0.000
379	A	415	VAL	0	-0.011	-0.009	29.944	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	416	PHE	0	0.013	-0.005	25.040	0.007	0.007	0.000	0.000	0.000	0.000
381	A	417	SER	0	-0.012	-0.014	24.929	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	418	ASP	-1	-0.785	-0.824	19.671	-0.074	-0.074	0.000	0.000	0.000	0.000
383	A	419	LEU	0	0.017	0.024	18.884	-0.019	-0.019	0.000	0.000	0.000	0.000
384	A	420	VAL	0	-0.035	-0.029	14.186	0.005	0.005	0.000	0.000	0.000	0.000
385	A	421	LEU	0	-0.001	0.001	14.545	0.004	0.004	0.000	0.000	0.000	0.000
386	A	422	PRO	0	0.056	0.034	11.999	-0.018	-0.018	0.000	0.000	0.000	0.000
387	A	423	PRO	0	-0.006	0.001	6.803	0.103	0.103	0.000	0.000	0.000	0.000
388	A	424	ASP	-1	-0.920	-0.958	8.875	-0.455	-0.455	0.000	0.000	0.000	0.000
389	A	425	TYR	0	-0.022	-0.008	10.609	0.076	0.076	0.000	0.000	0.000	0.000
390	A	426	GLN	0	-0.016	-0.004	13.321	0.090	0.090	0.000	0.000	0.000	0.000
391	A	427	LEU	0	0.025	0.003	16.678	-0.013	-0.013	0.000	0.000	0.000	0.000
392	A	428	GLY	0	0.021	0.018	19.909	0.011	0.011	0.000	0.000	0.000	0.000
393	A	429	THR	0	-0.062	-0.033	18.577	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	430	ARG	1	0.831	0.905	21.187	0.081	0.081	0.000	0.000	0.000	0.000
395	A	431	LEU	0	-0.024	-0.004	16.940	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	432	PRO	0	0.004	0.016	20.559	0.020	0.020	0.000	0.000	0.000	0.000
397	A	433	LEU	0	-0.011	-0.010	21.218	-0.019	-0.019	0.000	0.000	0.000	0.000
398	A	434	VAL	0	0.013	0.010	21.093	0.008	0.008	0.000	0.000	0.000	0.000
399	A	435	ILE	0	-0.011	-0.005	22.191	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	436	VAL	0	0.009	0.007	21.065	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	437	GLN	0	-0.025	-0.018	24.166	0.021	0.021	0.000	0.000	0.000	0.000
402	A	438	TYR	0	0.048	0.002	26.419	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	439	SER	0	-0.065	-0.024	26.643	0.012	0.012	0.000	0.000	0.000	0.000
404	A	440	SER	0	0.002	-0.002	22.269	-0.018	-0.018	0.000	0.000	0.000	0.000
405	A	441	ARG	1	0.867	0.900	24.134	0.056	0.056	0.000	0.000	0.000	0.000
406	A	442	GLY	0	0.020	0.016	21.712	0.012	0.012	0.000	0.000	0.000	0.000
407	A	443	PHE	0	-0.025	-0.020	13.026	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	444	LEU	0	-0.006	0.005	15.608	0.000	0.000	0.000	0.000	0.000	0.000
409	A	445	ARG	1	0.827	0.908	16.107	0.177	0.177	0.000	0.000	0.000	0.000
410	A	446	GLY	0	0.052	0.025	17.942	-0.026	-0.026	0.000	0.000	0.000	0.000
411	A	447	GLY	0	0.053	0.028	20.726	0.010	0.010	0.000	0.000	0.000	0.000
412	A	448	THR	0	-0.016	-0.016	23.375	0.000	0.000	0.000	0.000	0.000	0.000
413	A	449	GLY	0	0.021	0.009	26.711	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	450	ASP	-1	-0.861	-0.913	20.946	-0.229	-0.229	0.000	0.000	0.000	0.000
415	A	451	GLU	-1	-0.779	-0.881	23.603	-0.164	-0.164	0.000	0.000	0.000	0.000
416	A	452	ASN	0	0.000	-0.022	22.225	-0.019	-0.019	0.000	0.000	0.000	0.000
417	A	453	PRO	0	0.001	0.014	16.762	0.011	0.011	0.000	0.000	0.000	0.000
418	A	454	ILE	0	0.040	0.012	16.371	-0.039	-0.039	0.000	0.000	0.000	0.000
419	A	455	LEU	0	0.014	0.008	11.295	-0.027	-0.027	0.000	0.000	0.000	0.000
420	A	456	PRO	0	0.002	-0.010	12.493	-0.068	-0.068	0.000	0.000	0.000	0.000
421	A	457	LEU	0	0.015	0.015	13.647	-0.031	-0.031	0.000	0.000	0.000	0.000
422	A	458	ALA	0	0.029	0.020	12.904	0.001	0.001	0.000	0.000	0.000	0.000
423	A	459	THR	0	-0.087	-0.065	9.756	-0.070	-0.070	0.000	0.000	0.000	0.000
424	A	460	ALA	0	-0.068	-0.024	11.373	-0.050	-0.050	0.000	0.000	0.000	0.000
425	A	461	GLY	0	0.034	0.023	14.024	0.049	0.049	0.000	0.000	0.000	0.000
426	A	462	PHE	0	-0.033	-0.027	15.393	0.063	0.063	0.000	0.000	0.000	0.000
427	A	463	ALA	0	0.023	0.016	16.490	-0.020	-0.020	0.000	0.000	0.000	0.000
428	A	464	VAL	0	-0.029	-0.019	16.937	0.002	0.002	0.000	0.000	0.000	0.000
429	A	465	LEU	0	0.005	-0.001	19.463	0.015	0.015	0.000	0.000	0.000	0.000
430	A	466	SER	0	0.006	-0.005	20.329	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	467	PHE	0	0.039	0.004	22.319	0.016	0.016	0.000	0.000	0.000	0.000
432	A	468	HIS	0	-0.019	-0.013	26.094	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	469	SER	0	0.004	-0.006	28.065	0.005	0.005	0.000	0.000	0.000	0.000
434	A	470	PRO	0	-0.029	-0.001	31.693	0.004	0.004	0.000	0.000	0.000	0.000
435	A	471	ARG	1	0.882	0.930	34.131	0.030	0.030	0.000	0.000	0.000	0.000
436	A	472	SER	0	0.023	-0.008	37.344	0.000	0.000	0.000	0.000	0.000	0.000
437	A	473	GLU	-1	-0.765	-0.874	40.375	-0.034	-0.034	0.000	0.000	0.000	0.000
438	A	474	ALA	0	-0.012	0.005	43.441	0.003	0.003	0.000	0.000	0.000	0.000
439	A	475	SER	0	-0.019	-0.014	41.155	0.002	0.002	0.000	0.000	0.000	0.000
440	A	476	TYR	0	-0.004	0.004	38.734	0.003	0.003	0.000	0.000	0.000	0.000
441	A	477	GLN	0	-0.033	-0.015	45.180	0.002	0.002	0.000	0.000	0.000	0.000
442	A	478	ARG	1	0.866	0.926	48.443	0.017	0.017	0.000	0.000	0.000	0.000
443	A	479	PHE	0	0.040	0.022	48.053	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	480	THR	0	0.013	-0.003	50.209	0.000	0.000	0.000	0.000	0.000	0.000
445	A	481	SER	0	0.022	0.009	49.407	0.000	0.000	0.000	0.000	0.000	0.000
446	A	482	PRO	0	0.039	0.020	44.384	0.000	0.000	0.000	0.000	0.000	0.000
447	A	483	ILE	0	0.001	0.014	46.045	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	484	ALA	0	0.034	0.009	48.103	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	485	GLN	0	-0.007	-0.005	42.769	0.002	0.002	0.000	0.000	0.000	0.000
450	A	486	SER	0	-0.012	-0.020	44.827	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	487	LYS	1	0.819	0.910	45.762	0.036	0.036	0.000	0.000	0.000	0.000
452	A	488	ALA	0	-0.026	-0.016	48.265	0.000	0.000	0.000	0.000	0.000	0.000
453	A	489	GLU	-1	-0.834	-0.887	41.583	-0.046	-0.046	0.000	0.000	0.000	0.000
454	A	490	TYR	0	0.032	0.018	40.302	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	491	SER	0	-0.002	0.018	45.924	0.000	0.000	0.000	0.000	0.000	0.000
456	A	492	ASN	0	-0.063	-0.042	48.045	0.000	0.000	0.000	0.000	0.000	0.000
457	A	493	TRP	0	0.018	-0.001	42.101	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	494	ARG	1	0.888	0.939	43.317	0.032	0.032	0.000	0.000	0.000	0.000
459	A	495	ASN	0	0.009	-0.021	38.647	0.000	0.000	0.000	0.000	0.000	0.000
460	A	496	ARG	1	0.825	0.883	35.563	0.070	0.070	0.000	0.000	0.000	0.000
461	A	497	TRP	0	0.034	0.023	38.757	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	498	ASN	0	-0.016	-0.002	38.281	0.000	0.000	0.000	0.000	0.000	0.000
463	A	499	ILE	0	-0.023	0.006	33.782	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	500	LEU	0	0.018	0.010	34.531	-0.004	-0.004	0.000	0.000	0.000	0.000
465	A	501	HIS	0	0.056	0.022	35.291	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	502	THR	0	0.012	-0.001	31.906	0.002	0.002	0.000	0.000	0.000	0.000
467	A	503	LEU	0	-0.023	-0.009	29.444	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	504	GLU	-1	-0.817	-0.875	31.023	-0.070	-0.070	0.000	0.000	0.000	0.000
469	A	505	ASP	-1	-0.798	-0.894	32.644	-0.052	-0.052	0.000	0.000	0.000	0.000
470	A	506	LEU	0	-0.047	-0.027	27.280	0.001	0.001	0.000	0.000	0.000	0.000
471	A	507	ILE	0	-0.010	0.001	28.008	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	508	ASP	-1	-0.781	-0.876	29.164	-0.063	-0.063	0.000	0.000	0.000	0.000
473	A	509	ASP	-1	-0.866	-0.927	26.823	-0.055	-0.055	0.000	0.000	0.000	0.000
474	A	510	LEU	0	0.013	-0.002	23.102	0.001	0.001	0.000	0.000	0.000	0.000
475	A	511	ASP	-1	-0.849	-0.911	26.205	-0.079	-0.079	0.000	0.000	0.000	0.000
476	A	512	ARG	1	0.833	0.903	28.784	0.052	0.052	0.000	0.000	0.000	0.000
477	A	513	ARG	1	0.777	0.881	22.447	0.063	0.063	0.000	0.000	0.000	0.000
478	A	514	GLY	0	-0.027	-0.005	25.688	0.002	0.002	0.000	0.000	0.000	0.000
479	A	515	VAL	0	-0.022	-0.007	20.524	-0.007	-0.007	0.000	0.000	0.000	0.000
480	A	516	ILE	0	-0.022	-0.012	21.972	-0.022	-0.022	0.000	0.000	0.000	0.000
481	A	517	ASP	-1	-0.775	-0.870	24.333	-0.113	-0.113	0.000	0.000	0.000	0.000
482	A	518	PRO	0	0.002	-0.007	26.942	-0.008	-0.008	0.000	0.000	0.000	0.000
483	A	519	ALA	0	-0.016	0.003	29.902	0.002	0.002	0.000	0.000	0.000	0.000
484	A	520	ARG	1	0.768	0.849	23.556	0.166	0.166	0.000	0.000	0.000	0.000
485	A	521	VAL	0	0.055	0.037	25.914	-0.016	-0.016	0.000	0.000	0.000	0.000
486	A	522	GLY	0	0.011	0.006	26.175	0.007	0.007	0.000	0.000	0.000	0.000
487	A	523	LEU	0	-0.046	-0.011	26.534	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	524	THR	0	0.000	-0.010	24.558	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	525	GLY	0	0.016	0.003	27.556	0.007	0.007	0.000	0.000	0.000	0.000
490	A	526	LEU	0	0.020	0.023	28.543	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	527	ALA	0	0.045	0.014	30.918	0.004	0.004	0.000	0.000	0.000	0.000
492	A	528	ASP	-1	-0.824	-0.872	34.011	-0.073	-0.073	0.000	0.000	0.000	0.000
493	A	529	GLY	0	0.052	0.019	31.326	0.001	0.001	0.000	0.000	0.000	0.000
494	A	530	ALA	0	-0.006	0.003	32.379	-0.004	-0.004	0.000	0.000	0.000	0.000
495	A	531	THR	0	0.048	0.015	33.863	0.001	0.001	0.000	0.000	0.000	0.000
496	A	532	THR	0	-0.045	-0.019	33.092	0.006	0.006	0.000	0.000	0.000	0.000
497	A	533	VAL	0	-0.010	0.010	31.374	0.001	0.001	0.000	0.000	0.000	0.000
498	A	534	HIS	0	-0.004	0.009	34.156	0.007	0.007	0.000	0.000	0.000	0.000
499	A	535	PHE	0	0.083	0.027	37.792	0.002	0.002	0.000	0.000	0.000	0.000
500	A	536	GLY	0	0.032	0.018	35.670	0.003	0.003	0.000	0.000	0.000	0.000
501	A	537	LEU	0	-0.032	-0.013	33.635	0.001	0.001	0.000	0.000	0.000	0.000
502	A	538	ILE	0	-0.033	0.013	37.406	0.002	0.002	0.000	0.000	0.000	0.000
503	A	539	ASN	0	-0.097	-0.057	40.165	0.007	0.007	0.000	0.000	0.000	0.000
504	A	540	SER	0	-0.053	-0.036	36.619	0.001	0.001	0.000	0.000	0.000	0.000
505	A	541	HIS	0	0.047	0.015	37.393	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	542	ARG	1	0.757	0.865	32.839	0.071	0.071	0.000	0.000	0.000	0.000
507	A	543	PHE	0	0.002	-0.001	30.165	-0.006	-0.006	0.000	0.000	0.000	0.000
508	A	544	ALA	0	0.051	0.036	29.713	0.005	0.005	0.000	0.000	0.000	0.000
509	A	545	ALA	0	-0.022	-0.017	28.296	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	546	ALA	0	0.008	-0.003	29.075	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	547	VAL	0	-0.015	0.004	26.282	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	548	THR	0	-0.027	-0.032	29.337	0.004	0.004	0.000	0.000	0.000	0.000
513	A	549	SER	0	0.032	0.019	29.786	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	550	SER	0	-0.046	-0.024	31.204	0.002	0.002	0.000	0.000	0.000	0.000
515	A	551	CYS	0	-0.042	-0.008	35.054	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	553	THR	0	0.051	0.013	39.547	0.003	0.003	0.000	0.000	0.000	0.000
517	A	554	ASP	-1	-0.821	-0.892	42.084	-0.066	-0.066	0.000	0.000	0.000	0.000
518	A	555	SER	0	0.013	-0.018	45.623	0.001	0.001	0.000	0.000	0.000	0.000
519	A	556	PHE	0	0.013	-0.006	46.298	0.002	0.002	0.000	0.000	0.000	0.000
520	A	557	THR	0	0.001	-0.026	41.853	0.000	0.000	0.000	0.000	0.000	0.000
521	A	558	ALA	0	-0.021	-0.005	45.326	0.001	0.001	0.000	0.000	0.000	0.000
522	A	559	SER	0	-0.026	-0.010	46.360	0.002	0.002	0.000	0.000	0.000	0.000
523	A	560	VAL	0	-0.019	-0.007	50.040	0.001	0.001	0.000	0.000	0.000	0.000
524	A	561	MET	0	-0.009	-0.005	45.723	0.001	0.001	0.000	0.000	0.000	0.000
525	A	562	ASN	0	-0.008	-0.005	44.857	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	563	GLY	0	0.049	0.041	47.881	0.001	0.001	0.000	0.000	0.000	0.000
527	A	564	PRO	0	0.015	-0.008	51.571	0.000	0.000	0.000	0.000	0.000	0.000
528	A	565	ARG	1	0.805	0.908	51.286	0.038	0.038	0.000	0.000	0.000	0.000
529	A	566	ILE	0	0.003	-0.004	45.936	0.001	0.001	0.000	0.000	0.000	0.000
530	A	567	SER	0	-0.006	0.006	49.575	0.000	0.000	0.000	0.000	0.000	0.000
531	A	568	GLY	0	0.031	0.024	51.034	0.001	0.001	0.000	0.000	0.000	0.000
532	A	569	ALA	0	-0.031	-0.015	50.141	0.001	0.001	0.000	0.000	0.000	0.000
533	A	570	LEU	0	0.000	-0.009	45.117	0.001	0.001	0.000	0.000	0.000	0.000
534	A	571	LYS	1	0.831	0.919	49.102	0.037	0.037	0.000	0.000	0.000	0.000
535	A	572	ALA	0	-0.022	-0.016	51.230	0.001	0.001	0.000	0.000	0.000	0.000
536	A	573	TYR	0	-0.010	-0.024	45.106	0.001	0.001	0.000	0.000	0.000	0.000
537	A	574	GLY	0	-0.027	-0.003	47.064	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	575	ILE	0	0.006	0.028	44.214	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	576	GLU	-1	-0.768	-0.873	48.134	-0.037	-0.037	0.000	0.000	0.000	0.000
540	A	577	THR	0	-0.038	-0.047	49.295	0.000	0.000	0.000	0.000	0.000	0.000
541	A	578	ASP	-1	-0.819	-0.884	51.667	-0.038	-0.038	0.000	0.000	0.000	0.000
542	A	579	GLN	0	-0.031	-0.010	53.034	0.000	0.000	0.000	0.000	0.000	0.000
543	A	580	ALA	0	0.064	0.032	53.151	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	581	ASP	-1	-0.739	-0.831	48.970	-0.058	-0.058	0.000	0.000	0.000	0.000
545	A	582	ASP	-1	-0.912	-0.953	50.924	-0.044	-0.044	0.000	0.000	0.000	0.000
546	A	583	GLY	0	-0.005	0.010	53.596	0.002	0.002	0.000	0.000	0.000	0.000
547	A	584	PRO	0	-0.011	-0.025	52.060	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	585	PHE	0	-0.055	-0.021	46.517	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	586	TRP	0	0.053	0.018	45.260	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	587	ALA	0	0.024	0.023	47.308	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	588	ALA	0	-0.001	0.013	45.096	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	589	THR	0	-0.042	-0.047	41.955	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	590	SER	0	-0.025	-0.034	42.869	-0.005	-0.005	0.000	0.000	0.000	0.000
554	A	591	PHE	0	0.041	0.000	37.509	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	592	VAL	0	-0.017	-0.004	43.676	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	593	VAL	0	-0.019	-0.007	47.165	0.001	0.001	0.000	0.000	0.000	0.000
557	A	594	ASN	0	-0.022	-0.024	44.440	0.002	0.002	0.000	0.000	0.000	0.000
558	A	595	ALA	0	0.031	0.029	44.042	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	596	SER	0	-0.010	-0.023	44.467	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	597	ARG	1	0.823	0.911	43.479	0.064	0.064	0.000	0.000	0.000	0.000
561	A	598	LEU	0	0.018	0.031	37.770	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	599	ASP	-1	-0.801	-0.899	39.413	-0.082	-0.082	0.000	0.000	0.000	0.000
563	A	600	THR	0	-0.031	-0.005	33.225	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	601	PRO	0	-0.031	-0.009	31.795	0.002	0.002	0.000	0.000	0.000	0.000
565	A	602	LEU	0	-0.018	-0.004	32.312	-0.004	-0.004	0.000	0.000	0.000	0.000
566	A	603	LEU	0	0.004	0.017	27.899	0.004	0.004	0.000	0.000	0.000	0.000
567	A	604	ILE	0	0.009	-0.008	31.279	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	605	GLN	0	0.024	0.001	25.921	0.001	0.001	0.000	0.000	0.000	0.000
569	A	606	SER	0	0.045	0.009	31.229	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	607	ALA	0	0.030	0.020	33.629	-0.005	-0.005	0.000	0.000	0.000	0.000
571	A	608	ASP	-1	-0.771	-0.888	34.573	-0.092	-0.092	0.000	0.000	0.000	0.000
572	A	609	GLU	-1	-0.833	-0.904	37.507	-0.076	-0.076	0.000	0.000	0.000	0.000
573	A	610	GLU	-1	-0.782	-0.890	35.110	-0.096	-0.096	0.000	0.000	0.000	0.000
574	A	611	TYR	0	-0.020	-0.010	38.242	0.002	0.002	0.000	0.000	0.000	0.000
575	A	612	LEU	0	0.008	-0.001	39.477	0.001	0.001	0.000	0.000	0.000	0.000
576	A	613	GLY	0	0.024	0.011	42.004	0.003	0.003	0.000	0.000	0.000	0.000
577	A	614	ALA	0	0.015	0.001	38.934	0.001	0.001	0.000	0.000	0.000	0.000
578	A	615	LEU	0	-0.028	0.005	40.985	0.000	0.000	0.000	0.000	0.000	0.000
579	A	616	PRO	0	0.046	0.037	43.856	0.000	0.000	0.000	0.000	0.000	0.000
580	A	617	GLY	0	0.058	0.020	42.933	0.000	0.000	0.000	0.000	0.000	0.000
581	A	618	PHE	0	0.017	-0.002	38.408	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	619	THR	0	-0.031	-0.027	41.884	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	620	ALA	0	0.001	0.002	45.323	0.001	0.001	0.000	0.000	0.000	0.000
584	A	621	LEU	0	0.017	0.003	39.452	0.001	0.001	0.000	0.000	0.000	0.000
585	A	622	GLN	0	-0.023	-0.005	41.570	-0.004	-0.004	0.000	0.000	0.000	0.000
586	A	623	GLN	0	-0.026	-0.003	43.613	0.000	0.000	0.000	0.000	0.000	0.000
587	A	624	ALA	0	-0.056	-0.020	45.121	0.002	0.002	0.000	0.000	0.000	0.000
588	A	625	ARG	1	0.861	0.925	43.770	0.076	0.076	0.000	0.000	0.000	0.000
589	A	626	LYS	1	0.847	0.917	40.065	0.073	0.073	0.000	0.000	0.000	0.000
590	A	627	PRO	0	-0.022	0.003	35.394	-0.002	-0.002	0.000	0.000	0.000	0.000
591	A	628	VAL	0	-0.032	-0.020	35.354	-0.008	-0.008	0.000	0.000	0.000	0.000
592	A	629	GLU	-1	-0.793	-0.901	32.131	-0.152	-0.152	0.000	0.000	0.000	0.000
593	A	630	LEU	0	-0.036	-0.009	34.885	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	631	ILE	0	-0.058	-0.019	30.549	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	632	ILE	0	0.014	0.001	33.676	0.003	0.003	0.000	0.000	0.000	0.000
596	A	633	TYR	0	-0.029	-0.012	27.949	-0.007	-0.007	0.000	0.000	0.000	0.000
597	A	634	PRO	0	0.000	0.004	33.303	0.004	0.004	0.000	0.000	0.000	0.000
598	A	635	ASN	0	0.018	-0.020	34.297	-0.004	-0.004	0.000	0.000	0.000	0.000
599	A	636	GLU	-1	-0.748	-0.848	30.029	-0.140	-0.140	0.000	0.000	0.000	0.000
600	A	637	HIS	1	0.802	0.880	32.898	0.095	0.095	0.000	0.000	0.000	0.000
601	A	638	HIS	0	-0.033	-0.019	32.798	-0.006	-0.006	0.000	0.000	0.000	0.000
602	A	639	VAL	0	-0.042	-0.006	28.196	-0.006	-0.006	0.000	0.000	0.000	0.000
603	A	640	LYS	1	0.831	0.908	27.615	0.150	0.150	0.000	0.000	0.000	0.000
604	A	641	TRP	0	-0.049	-0.033	27.760	-0.005	-0.005	0.000	0.000	0.000	0.000
605	A	642	GLN	0	-0.034	-0.004	27.203	-0.008	-0.008	0.000	0.000	0.000	0.000
606	A	643	PRO	0	0.003	0.001	22.676	-0.012	-0.012	0.000	0.000	0.000	0.000
607	A	644	ALA	0	0.045	0.012	23.156	-0.022	-0.022	0.000	0.000	0.000	0.000
608	A	645	HIS	1	0.779	0.886	24.865	0.135	0.135	0.000	0.000	0.000	0.000
609	A	646	ARG	1	0.830	0.922	21.364	0.178	0.178	0.000	0.000	0.000	0.000
610	A	647	LEU	0	-0.002	0.002	18.083	-0.013	-0.013	0.000	0.000	0.000	0.000
611	A	648	ALA	0	0.002	-0.004	21.484	-0.023	-0.023	0.000	0.000	0.000	0.000
612	A	649	VAL	0	-0.036	-0.011	24.288	-0.002	-0.002	0.000	0.000	0.000	0.000
613	A	650	TYR	0	-0.052	-0.078	17.962	-0.019	-0.019	0.000	0.000	0.000	0.000
614	A	651	ASN	0	-0.040	-0.033	18.467	-0.036	-0.036	0.000	0.000	0.000	0.000
615	A	652	ARG	1	0.893	0.963	20.939	0.196	0.196	0.000	0.000	0.000	0.000
616	A	653	THR	0	0.026	0.001	22.250	0.013	0.013	0.000	0.000	0.000	0.000
617	A	654	ILE	0	0.008	0.007	16.623	0.004	0.004	0.000	0.000	0.000	0.000
618	A	655	ASP	-1	-0.858	-0.914	20.709	-0.319	-0.319	0.000	0.000	0.000	0.000
619	A	656	TRP	0	0.035	0.002	22.981	0.011	0.011	0.000	0.000	0.000	0.000
620	A	657	PHE	0	0.009	-0.007	22.490	0.016	0.016	0.000	0.000	0.000	0.000
621	A	658	ARG	1	0.877	0.938	18.431	0.387	0.387	0.000	0.000	0.000	0.000
622	A	659	PHE	0	0.018	0.010	22.771	0.015	0.015	0.000	0.000	0.000	0.000
623	A	660	TRP	0	-0.046	-0.035	26.316	0.019	0.019	0.000	0.000	0.000	0.000
624	A	661	LEU	0	-0.038	-0.006	24.279	0.012	0.012	0.000	0.000	0.000	0.000
625	A	662	MET	0	-0.080	-0.035	18.055	-0.004	-0.004	0.000	0.000	0.000	0.000
626	A	663	ASP	-1	-0.843	-0.874	23.809	-0.162	-0.162	0.000	0.000	0.000	0.000
627	A	664	GLN	0	0.032	0.025	19.212	-0.035	-0.035	0.000	0.000	0.000	0.000
628	A	665	SER	0	-0.018	-0.018	23.953	0.011	0.011	0.000	0.000	0.000	0.000
629	A	666	ASP	-1	-0.845	-0.926	20.376	-0.392	-0.392	0.000	0.000	0.000	0.000
630	A	667	PRO	0	-0.015	-0.010	20.901	0.023	0.023	0.000	0.000	0.000	0.000
631	A	668	ALA	0	0.013	0.021	21.965	0.019	0.019	0.000	0.000	0.000	0.000
632	A	669	PRO	0	0.022	-0.004	23.789	0.015	0.015	0.000	0.000	0.000	0.000
633	A	670	ASP	-1	-0.918	-0.956	24.670	-0.245	-0.245	0.000	0.000	0.000	0.000
634	A	671	LYS	1	0.806	0.879	20.557	0.363	0.363	0.000	0.000	0.000	0.000
635	A	672	ALA	0	-0.005	0.011	27.081	0.007	0.007	0.000	0.000	0.000	0.000
636	A	673	ALA	0	0.066	0.021	29.784	0.006	0.006	0.000	0.000	0.000	0.000
637	A	674	GLN	0	-0.061	-0.024	25.519	0.017	0.017	0.000	0.000	0.000	0.000
638	A	675	TYR	0	0.038	0.015	23.759	0.000	0.000	0.000	0.000	0.000	0.000
639	A	676	ASP	-1	-0.837	-0.895	30.117	-0.136	-0.136	0.000	0.000	0.000	0.000
640	A	677	ARG	1	0.832	0.929	31.477	0.158	0.158	0.000	0.000	0.000	0.000
641	A	678	TRP	0	-0.037	-0.032	26.272	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	679	ARG	1	0.880	0.918	29.444	0.164	0.164	0.000	0.000	0.000	0.000
643	A	680	ALA	0	-0.003	0.007	34.226	0.007	0.007	0.000	0.000	0.000	0.000
644	A	681	LEU	0	-0.011	-0.008	34.216	0.005	0.005	0.000	0.000	0.000	0.000
645	A	682	ARG	1	0.806	0.873	29.485	0.155	0.155	0.000	0.000	0.000	0.000
646	A	683	ALA	0	-0.006	0.000	35.842	0.005	0.005	0.000	0.000	0.000	0.000
647	A	684	LEU	0	-0.062	-0.021	39.055	0.006	0.006	0.000	0.000	0.000	0.000
648	A	685	ARG	1	0.886	0.944	34.880	0.113	0.113	0.000	0.000	0.000	0.000
649	A	686	GLN	0	-0.039	0.002	40.731	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)