FMO DATABASE

FMODB ID: VKRQ1

Calculation Name: 2WTB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WTB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZPI5

Base Structure: X-ray

Registration Date: 2023-09-26

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	680
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14915931.202003
FMO2-HF: Nuclear repulsion	14656350.954526
FMO2-HF: Total energy	-259580.247477
FMO2-MP2: Total energy	-260333.049678

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
-10.377	-7.244	8.77	-5.848	-6.057	-0.028

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.002

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	9	THR	0	-0.030	-0.038	3.854	-0.528	1.555	-0.013	-1.253	-0.818	0.005
4	A	10	VAL	0	-0.015	-0.010	7.197	0.091	0.091	0.000	0.000	0.000	0.000
5	A	11	MET	0	-0.007	0.006	10.415	0.020	0.020	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.928	-0.951	13.914	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.029	-0.015	17.137	0.002	0.002	0.000	0.000	0.000	0.000
8	A	14	GLY	0	0.002	0.019	20.630	0.023	0.023	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.042	0.008	23.411	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.799	-0.895	24.802	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.038	0.029	25.497	0.003	0.003	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.065	-0.020	21.099	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	19	ALA	0	0.058	0.018	18.206	0.015	0.015	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.022	-0.011	15.127	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.020	0.012	10.794	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.025	-0.015	9.372	0.115	0.115	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.026	0.002	7.099	-0.250	-0.250	0.000	0.000	0.000	0.000
18	A	24	ILE	0	-0.050	-0.032	4.793	0.490	0.600	-0.001	-0.037	-0.072	0.000
19	A	25	ASN	0	0.048	0.025	2.095	-6.231	-6.583	8.616	-4.353	-3.912	-0.034
20	A	26	PRO	0	-0.031	-0.002	3.131	-0.496	-0.919	0.062	0.463	-0.102	0.000
21	A	27	PRO	0	0.036	0.008	6.277	0.451	0.451	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.031	-0.025	8.356	-0.162	-0.162	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.001	0.001	5.750	0.136	0.136	0.000	0.000	0.000	0.000
24	A	30	SER	0	0.005	0.025	6.608	-0.239	-0.239	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.000	0.003	5.800	-0.564	-0.564	0.000	0.000	0.000	0.000
26	A	32	SER	0	0.040	0.012	2.623	0.097	0.855	0.060	-0.434	-0.383	0.001
27	A	33	PHE	0	0.015	-0.007	5.559	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.865	-0.917	3.373	-3.904	-3.412	0.016	-0.120	-0.388	0.000
29	A	35	VAL	0	-0.029	-0.002	3.433	0.300	0.610	0.031	-0.091	-0.251	0.000
30	A	36	LEU	0	-0.006	-0.002	5.956	0.843	0.843	0.000	0.000	0.000	0.000
31	A	37	TYR	0	0.036	0.008	8.806	0.421	0.421	0.000	0.000	0.000	0.000
32	A	38	ASN	0	-0.046	-0.028	6.534	0.599	0.599	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.014	0.011	9.271	0.381	0.381	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.844	0.900	11.282	0.920	0.920	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.003	-0.005	12.394	0.179	0.179	0.000	0.000	0.000	0.000
36	A	42	ASN	0	0.026	0.019	11.343	0.009	0.009	0.000	0.000	0.000	0.000
37	A	43	TYR	0	0.048	0.000	14.596	0.106	0.106	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.830	-0.890	17.286	-0.569	-0.569	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.883	-0.908	16.652	-0.437	-0.437	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.020	-0.005	18.635	0.061	0.061	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.044	-0.025	20.366	0.055	0.055	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.027	-0.020	22.547	0.042	0.042	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.775	0.865	19.603	0.340	0.340	0.000	0.000	0.000	0.000
44	A	50	ASN	0	-0.007	-0.015	24.499	0.002	0.002	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.841	-0.897	24.264	-0.229	-0.229	0.000	0.000	0.000	0.000
46	A	52	VAL	0	-0.035	-0.004	21.234	0.009	0.009	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.844	0.910	24.391	0.146	0.146	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.009	-0.012	23.697	0.006	0.006	0.000	0.000	0.000	0.000
49	A	55	ILE	0	-0.009	0.003	17.248	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	56	VAL	0	-0.016	-0.006	17.287	0.033	0.033	0.000	0.000	0.000	0.000
51	A	57	ILE	0	0.030	0.025	12.511	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	58	THR	0	0.012	-0.014	13.201	0.089	0.089	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.038	0.029	9.904	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	60	ALA	0	0.001	0.003	8.343	0.078	0.078	0.000	0.000	0.000	0.000
55	A	61	LYS	1	0.890	0.927	10.184	-0.865	-0.865	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.082	0.055	12.893	0.031	0.031	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.844	0.910	11.261	-0.506	-0.506	0.000	0.000	0.000	0.000
58	A	64	PHE	0	-0.016	0.020	11.066	0.008	0.008	0.000	0.000	0.000	0.000
59	A	65	SER	0	0.017	-0.016	9.067	-0.079	-0.079	0.000	0.000	0.000	0.000
60	A	66	GLY	0	-0.028	-0.017	10.462	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.013	0.017	11.343	0.065	0.065	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.031	0.027	9.691	-0.130	-0.130	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.828	-0.904	4.186	0.399	0.554	-0.001	-0.023	-0.131	0.000
64	A	70	ILE	0	-0.083	-0.043	7.636	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	83	GLU	-1	-0.806	-0.917	13.997	-0.634	-0.634	0.000	0.000	0.000	0.000
66	A	84	PRO	0	-0.018	-0.011	15.446	0.073	0.073	0.000	0.000	0.000	0.000
67	A	85	LYS	1	0.927	0.961	18.995	0.335	0.335	0.000	0.000	0.000	0.000
68	A	86	ALA	0	0.003	-0.005	19.204	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	87	GLY	0	0.074	0.031	18.778	0.011	0.011	0.000	0.000	0.000	0.000
70	A	88	TYR	0	-0.029	0.010	15.957	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	89	ILE	0	-0.003	-0.019	11.813	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	90	SER	0	-0.002	0.004	15.986	0.008	0.008	0.000	0.000	0.000	0.000
73	A	91	ILE	0	-0.015	0.011	18.419	0.024	0.024	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.817	-0.917	19.546	-0.399	-0.399	0.000	0.000	0.000	0.000
75	A	93	ILE	0	-0.066	-0.033	14.215	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	94	ILE	0	-0.003	-0.004	14.051	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	95	THR	0	-0.020	-0.028	18.095	0.050	0.050	0.000	0.000	0.000	0.000
78	A	96	ASP	-1	-0.850	-0.908	21.925	-0.278	-0.278	0.000	0.000	0.000	0.000
79	A	97	LEU	0	-0.047	-0.012	17.547	0.016	0.016	0.000	0.000	0.000	0.000
80	A	98	LEU	0	-0.023	-0.006	16.299	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	99	GLU	-1	-0.729	-0.853	20.273	-0.224	-0.224	0.000	0.000	0.000	0.000
82	A	100	ALA	0	-0.022	0.000	22.847	0.034	0.034	0.000	0.000	0.000	0.000
83	A	101	ALA	0	-0.002	0.023	22.371	0.012	0.012	0.000	0.000	0.000	0.000
84	A	102	ARG	1	0.938	0.950	24.525	0.237	0.237	0.000	0.000	0.000	0.000
85	A	103	LYS	1	0.826	0.904	23.748	0.283	0.283	0.000	0.000	0.000	0.000
86	A	104	PRO	0	-0.020	0.006	23.875	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	105	SER	0	0.037	0.031	19.556	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	106	VAL	0	-0.064	-0.023	20.285	0.018	0.018	0.000	0.000	0.000	0.000
89	A	107	ALA	0	0.035	0.018	17.507	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	108	ALA	0	0.002	-0.005	17.054	0.035	0.035	0.000	0.000	0.000	0.000
91	A	109	ILE	0	-0.002	-0.001	16.507	0.003	0.003	0.000	0.000	0.000	0.000
92	A	110	ASP	-1	-0.763	-0.902	16.087	0.112	0.112	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.010	0.012	15.721	0.008	0.008	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.123	-0.077	12.897	0.012	0.012	0.000	0.000	0.000	0.000
95	A	113	ALA	0	0.062	0.033	14.569	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	114	LEU	0	-0.055	-0.027	14.661	0.015	0.015	0.000	0.000	0.000	0.000
97	A	115	GLY	0	0.072	0.028	14.572	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.026	0.006	13.575	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	117	GLY	0	-0.002	0.001	12.629	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.034	-0.021	13.343	0.002	0.002	0.000	0.000	0.000	0.000
101	A	119	GLU	-1	-0.767	-0.891	16.588	-0.303	-0.303	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.033	0.021	11.923	0.001	0.001	0.000	0.000	0.000	0.000
103	A	121	ALA	0	0.004	-0.006	15.844	0.016	0.016	0.000	0.000	0.000	0.000
104	A	122	MET	0	-0.080	-0.045	17.478	0.021	0.021	0.000	0.000	0.000	0.000
105	A	123	ALA	0	0.019	0.033	18.639	0.024	0.024	0.000	0.000	0.000	0.000
106	A	124	CYS	0	-0.056	-0.002	18.005	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	125	HIS	0	0.041	0.004	20.777	0.031	0.031	0.000	0.000	0.000	0.000
108	A	126	ALA	0	-0.046	-0.014	23.153	0.023	0.023	0.000	0.000	0.000	0.000
109	A	127	ARG	1	0.771	0.879	20.393	0.149	0.149	0.000	0.000	0.000	0.000
110	A	128	ILE	0	0.029	0.022	21.688	0.021	0.021	0.000	0.000	0.000	0.000
111	A	129	SER	0	-0.035	-0.033	20.841	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	130	ALA	0	0.032	0.032	20.777	0.006	0.006	0.000	0.000	0.000	0.000
113	A	131	PRO	0	-0.008	-0.017	22.487	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	132	ALA	0	0.031	0.028	24.529	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	133	ALA	0	-0.044	-0.009	19.631	0.016	0.016	0.000	0.000	0.000	0.000
116	A	134	GLN	0	-0.011	-0.010	19.496	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	135	LEU	0	0.052	0.031	18.970	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	136	GLY	0	0.040	0.010	19.613	0.011	0.011	0.000	0.000	0.000	0.000
119	A	137	LEU	0	0.030	0.024	19.005	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	138	PRO	0	-0.003	-0.003	17.870	0.009	0.009	0.000	0.000	0.000	0.000
121	A	139	GLU	-1	-0.772	-0.897	16.456	-0.125	-0.125	0.000	0.000	0.000	0.000
122	A	140	LEU	0	0.031	0.027	19.796	0.009	0.009	0.000	0.000	0.000	0.000
123	A	141	GLN	0	-0.066	-0.031	21.956	0.019	0.019	0.000	0.000	0.000	0.000
124	A	142	LEU	0	-0.036	-0.020	16.639	0.020	0.020	0.000	0.000	0.000	0.000
125	A	143	GLY	0	-0.012	-0.015	20.786	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	144	VAL	0	-0.018	-0.007	17.631	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	145	ILE	0	-0.018	-0.028	20.456	0.022	0.022	0.000	0.000	0.000	0.000
128	A	146	PRO	0	-0.023	-0.021	19.004	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.035	0.015	18.095	0.020	0.020	0.000	0.000	0.000	0.000
130	A	148	PHE	0	-0.063	-0.036	12.743	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	149	GLY	0	0.101	0.039	17.710	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	150	GLY	0	-0.024	-0.018	20.514	0.026	0.026	0.000	0.000	0.000	0.000
133	A	151	THR	0	-0.110	-0.092	21.864	0.030	0.030	0.000	0.000	0.000	0.000
134	A	152	GLN	0	0.003	0.003	24.596	0.024	0.024	0.000	0.000	0.000	0.000
135	A	153	ARG	1	0.807	0.876	20.029	0.327	0.327	0.000	0.000	0.000	0.000
136	A	154	LEU	0	0.028	0.020	24.169	0.012	0.012	0.000	0.000	0.000	0.000
137	A	155	PRO	0	-0.024	-0.030	25.886	0.013	0.013	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.839	0.919	28.506	0.146	0.146	0.000	0.000	0.000	0.000
139	A	157	LEU	0	-0.015	0.011	24.522	0.003	0.003	0.000	0.000	0.000	0.000
140	A	158	VAL	0	-0.002	0.001	27.150	0.010	0.010	0.000	0.000	0.000	0.000
141	A	159	GLY	0	0.059	0.046	29.871	0.010	0.010	0.000	0.000	0.000	0.000
142	A	160	LEU	0	-0.005	-0.004	31.793	0.001	0.001	0.000	0.000	0.000	0.000
143	A	161	THR	0	0.026	0.000	32.298	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	162	LYS	1	0.827	0.917	29.522	0.029	0.029	0.000	0.000	0.000	0.000
145	A	163	ALA	0	0.048	0.018	28.126	0.002	0.002	0.000	0.000	0.000	0.000
146	A	164	LEU	0	-0.006	-0.004	28.086	0.000	0.000	0.000	0.000	0.000	0.000
147	A	165	GLU	-1	-0.867	-0.915	30.000	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	166	MET	0	0.010	0.012	24.447	0.005	0.005	0.000	0.000	0.000	0.000
149	A	167	ILE	0	0.019	0.015	24.301	0.003	0.003	0.000	0.000	0.000	0.000
150	A	168	LEU	0	-0.020	-0.010	25.879	0.006	0.006	0.000	0.000	0.000	0.000
151	A	169	THR	0	-0.065	-0.046	28.645	0.010	0.010	0.000	0.000	0.000	0.000
152	A	170	SER	0	-0.053	-0.028	23.299	0.017	0.017	0.000	0.000	0.000	0.000
153	A	171	LYS	1	0.888	0.953	23.625	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	172	PRO	0	-0.039	-0.028	21.052	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	173	VAL	0	0.010	0.027	23.334	0.011	0.011	0.000	0.000	0.000	0.000
156	A	174	LYS	1	0.875	0.927	23.797	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	175	ALA	0	0.043	0.016	22.875	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.840	-0.929	24.927	0.011	0.011	0.000	0.000	0.000	0.000
159	A	177	GLU	-1	-0.843	-0.921	28.619	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	178	GLY	0	0.029	0.005	26.105	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	179	HIS	0	-0.085	-0.040	27.171	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	180	SER	0	-0.052	-0.039	28.804	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	181	LEU	0	-0.017	-0.013	28.738	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	182	GLY	0	0.005	0.002	29.939	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	183	LEU	0	-0.046	-0.014	22.638	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	184	ILE	0	-0.031	-0.016	22.002	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.781	-0.882	25.549	-0.119	-0.119	0.000	0.000	0.000	0.000
168	A	186	ALA	0	-0.018	-0.020	26.276	0.007	0.007	0.000	0.000	0.000	0.000
169	A	187	VAL	0	-0.008	0.002	25.579	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	188	VAL	0	-0.002	0.011	24.452	0.002	0.002	0.000	0.000	0.000	0.000
171	A	189	PRO	0	0.038	0.013	24.796	0.007	0.007	0.000	0.000	0.000	0.000
172	A	190	PRO	0	0.027	-0.002	20.361	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	191	ALA	0	-0.023	-0.005	21.251	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.877	-0.945	23.429	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	193	LEU	0	-0.040	0.008	18.268	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	194	VAL	0	0.069	0.020	17.404	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	195	THR	0	0.003	0.003	20.348	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	196	THR	0	-0.007	-0.017	23.856	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	197	ALA	0	-0.002	0.004	20.853	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	198	ARG	1	0.887	0.932	20.500	0.137	0.137	0.000	0.000	0.000	0.000
181	A	199	ARG	1	0.847	0.897	23.542	0.078	0.078	0.000	0.000	0.000	0.000
182	A	200	TRP	0	0.072	0.024	25.492	0.009	0.009	0.000	0.000	0.000	0.000
183	A	201	ALA	0	0.027	0.007	23.441	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	202	LEU	0	0.024	-0.001	25.580	0.000	0.000	0.000	0.000	0.000	0.000
185	A	203	ASP	-1	-0.814	-0.876	28.582	-0.083	-0.083	0.000	0.000	0.000	0.000
186	A	204	ILE	0	-0.016	0.012	26.218	0.004	0.004	0.000	0.000	0.000	0.000
187	A	205	VAL	0	0.009	0.010	27.700	0.003	0.003	0.000	0.000	0.000	0.000
188	A	206	GLY	0	-0.066	-0.027	30.452	0.005	0.005	0.000	0.000	0.000	0.000
189	A	207	ARG	1	0.887	0.937	33.114	0.121	0.121	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.890	0.946	31.515	0.101	0.101	0.000	0.000	0.000	0.000
191	A	209	LYS	1	0.829	0.936	30.114	0.095	0.095	0.000	0.000	0.000	0.000
192	A	210	PRO	0	0.027	0.006	32.185	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	211	TRP	0	0.020	0.011	26.479	0.006	0.006	0.000	0.000	0.000	0.000
194	A	212	VAL	0	-0.014	-0.012	28.396	0.004	0.004	0.000	0.000	0.000	0.000
195	A	213	SER	0	0.037	0.030	26.341	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	214	SER	0	0.002	-0.013	24.050	0.022	0.022	0.000	0.000	0.000	0.000
197	A	215	VAL	0	-0.035	-0.020	25.324	0.017	0.017	0.000	0.000	0.000	0.000
198	A	216	SER	0	-0.038	-0.030	27.190	0.008	0.008	0.000	0.000	0.000	0.000
199	A	217	LYS	1	0.847	0.931	29.927	0.123	0.123	0.000	0.000	0.000	0.000
200	A	218	THR	0	0.034	0.000	31.769	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.815	-0.888	34.722	-0.098	-0.098	0.000	0.000	0.000	0.000
202	A	220	LYS	1	0.796	0.897	31.887	0.083	0.083	0.000	0.000	0.000	0.000
203	A	221	LEU	0	-0.044	-0.016	32.249	0.003	0.003	0.000	0.000	0.000	0.000
204	A	222	PRO	0	0.006	0.007	35.938	0.002	0.002	0.000	0.000	0.000	0.000
205	A	223	PRO	0	0.043	0.025	39.188	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	224	LEU	0	0.017	0.012	39.713	0.002	0.002	0.000	0.000	0.000	0.000
207	A	225	GLY	0	0.012	-0.001	40.845	0.000	0.000	0.000	0.000	0.000	0.000
208	A	226	GLU	-1	-0.812	-0.913	41.751	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	227	ALA	0	-0.019	-0.011	37.015	0.001	0.001	0.000	0.000	0.000	0.000
210	A	228	ARG	1	0.887	0.922	37.860	0.073	0.073	0.000	0.000	0.000	0.000
211	A	229	GLU	-1	-0.922	-0.932	39.687	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	230	ILE	0	0.001	-0.008	36.325	0.003	0.003	0.000	0.000	0.000	0.000
213	A	231	LEU	0	-0.002	-0.009	32.924	0.002	0.002	0.000	0.000	0.000	0.000
214	A	232	THR	0	-0.017	-0.014	36.647	0.001	0.001	0.000	0.000	0.000	0.000
215	A	233	PHE	0	-0.009	-0.005	39.060	0.004	0.004	0.000	0.000	0.000	0.000
216	A	234	ALA	0	-0.008	0.002	34.341	0.004	0.004	0.000	0.000	0.000	0.000
217	A	235	LYS	1	0.857	0.925	34.352	0.079	0.079	0.000	0.000	0.000	0.000
218	A	236	ALA	0	0.015	0.012	36.458	0.004	0.004	0.000	0.000	0.000	0.000
219	A	237	GLN	0	-0.040	-0.032	36.918	0.008	0.008	0.000	0.000	0.000	0.000
220	A	238	THR	0	-0.018	-0.024	32.755	0.004	0.004	0.000	0.000	0.000	0.000
221	A	239	LEU	0	0.015	0.005	35.606	0.005	0.005	0.000	0.000	0.000	0.000
222	A	240	LYS	1	0.918	0.968	37.872	0.015	0.015	0.000	0.000	0.000	0.000
223	A	241	ARG	1	0.889	0.940	36.062	0.007	0.007	0.000	0.000	0.000	0.000
224	A	242	ALA	0	0.004	0.009	32.617	0.005	0.005	0.000	0.000	0.000	0.000
225	A	243	PRO	0	0.024	0.022	34.197	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	244	ASN	0	-0.051	-0.026	33.413	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	245	MET	0	-0.021	0.000	29.204	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	LYS	1	1.009	0.998	30.574	0.037	0.037	0.000	0.000	0.000	0.000
229	A	247	HIS	0	0.041	0.011	24.992	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	248	PRO	0	0.017	0.005	27.396	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	249	LEU	0	-0.014	-0.001	28.858	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	250	MET	0	0.036	0.023	27.880	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	251	CYS	0	0.002	0.007	25.789	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	252	LEU	0	-0.011	-0.011	27.447	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	253	ASP	-1	-0.870	-0.930	30.894	-0.083	-0.083	0.000	0.000	0.000	0.000
236	A	254	ALA	0	-0.002	0.003	26.827	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	255	ILE	0	-0.011	-0.007	27.643	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	256	GLU	-1	-0.817	-0.886	30.006	-0.075	-0.075	0.000	0.000	0.000	0.000
239	A	257	VAL	0	0.012	0.001	31.371	0.001	0.001	0.000	0.000	0.000	0.000
240	A	258	GLY	0	0.066	0.028	30.325	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	259	ILE	0	-0.096	-0.033	31.086	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	260	VAL	0	-0.053	-0.034	34.350	0.003	0.003	0.000	0.000	0.000	0.000
243	A	261	SER	0	-0.041	-0.019	34.087	0.004	0.004	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.017	0.026	33.664	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	263	PRO	0	0.035	0.006	28.922	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	264	ARG	1	0.819	0.886	25.635	0.251	0.251	0.000	0.000	0.000	0.000
247	A	265	ALA	0	0.070	0.041	28.131	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	266	GLY	0	0.022	0.010	28.759	0.000	0.000	0.000	0.000	0.000	0.000
249	A	267	LEU	0	-0.024	-0.005	22.661	0.000	0.000	0.000	0.000	0.000	0.000
250	A	268	GLU	-1	-0.881	-0.941	24.248	-0.232	-0.232	0.000	0.000	0.000	0.000
251	A	269	LYS	1	0.829	0.900	26.295	0.129	0.129	0.000	0.000	0.000	0.000
252	A	270	GLU	-1	-0.783	-0.862	21.156	-0.252	-0.252	0.000	0.000	0.000	0.000
253	A	271	ALA	0	0.036	0.020	21.523	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	272	GLU	-1	-0.787	-0.867	22.573	-0.136	-0.136	0.000	0.000	0.000	0.000
255	A	273	VAL	0	0.005	0.014	24.571	0.010	0.010	0.000	0.000	0.000	0.000
256	A	274	ALA	0	0.031	0.009	19.402	0.014	0.014	0.000	0.000	0.000	0.000
257	A	275	SER	0	-0.057	-0.027	20.851	0.008	0.008	0.000	0.000	0.000	0.000
258	A	276	GLN	0	-0.114	-0.076	22.025	0.026	0.026	0.000	0.000	0.000	0.000
259	A	277	VAL	0	0.019	0.015	22.059	0.019	0.019	0.000	0.000	0.000	0.000
260	A	278	VAL	0	0.033	0.017	18.689	0.022	0.022	0.000	0.000	0.000	0.000
261	A	279	LYS	1	0.888	0.938	21.857	0.166	0.166	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.014	0.003	24.897	0.013	0.013	0.000	0.000	0.000	0.000
263	A	281	ASP	-1	-0.799	-0.893	25.775	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	282	THR	0	0.003	0.001	27.181	0.008	0.008	0.000	0.000	0.000	0.000
265	A	283	THR	0	-0.081	-0.030	23.022	0.015	0.015	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.860	0.919	22.281	0.049	0.049	0.000	0.000	0.000	0.000
267	A	285	GLY	0	0.026	0.021	23.056	0.019	0.019	0.000	0.000	0.000	0.000
268	A	286	LEU	0	-0.015	-0.010	23.172	0.016	0.016	0.000	0.000	0.000	0.000
269	A	287	ILE	0	0.014	0.008	17.714	0.024	0.024	0.000	0.000	0.000	0.000
270	A	288	HIS	0	-0.046	-0.024	19.851	0.038	0.038	0.000	0.000	0.000	0.000
271	A	289	VAL	0	0.012	0.017	22.200	0.026	0.026	0.000	0.000	0.000	0.000
272	A	290	PHE	0	0.000	-0.002	14.499	0.032	0.032	0.000	0.000	0.000	0.000
273	A	291	PHE	0	-0.008	-0.017	13.748	0.050	0.050	0.000	0.000	0.000	0.000
274	A	292	SER	0	-0.018	-0.014	19.088	0.033	0.033	0.000	0.000	0.000	0.000
275	A	293	GLN	0	-0.032	-0.034	21.886	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	294	ARG	1	0.852	0.938	13.886	-0.400	-0.400	0.000	0.000	0.000	0.000
277	A	295	GLY	0	-0.005	0.007	20.190	0.034	0.034	0.000	0.000	0.000	0.000
278	A	296	THR	0	-0.010	-0.006	22.000	0.007	0.007	0.000	0.000	0.000	0.000
279	A	297	ALA	0	-0.043	-0.015	22.778	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	298	LYS	1	0.935	0.974	18.421	-0.448	-0.448	0.000	0.000	0.000	0.000
281	A	299	VAL	0	0.024	-0.003	24.324	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	300	PRO	0	0.031	0.014	26.572	0.006	0.006	0.000	0.000	0.000	0.000
283	A	301	GLY	0	0.039	0.021	28.437	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	302	VAL	0	-0.060	-0.024	29.406	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	303	THR	0	0.003	0.000	24.873	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	304	ASP	-1	-0.840	-0.918	24.641	0.288	0.288	0.000	0.000	0.000	0.000
287	A	305	ARG	1	0.856	0.915	25.846	-0.180	-0.180	0.000	0.000	0.000	0.000
288	A	306	GLY	0	0.026	0.024	25.484	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	307	LEU	0	-0.022	-0.001	26.550	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	308	VAL	0	0.011	0.001	25.606	0.027	0.027	0.000	0.000	0.000	0.000
291	A	309	PRO	0	-0.043	-0.004	26.545	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	310	ARG	1	0.828	0.895	29.489	-0.152	-0.152	0.000	0.000	0.000	0.000
293	A	311	LYS	1	0.862	0.924	30.558	-0.170	-0.170	0.000	0.000	0.000	0.000
294	A	312	ILE	0	0.042	0.023	32.747	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	313	LYS	1	0.794	0.871	34.898	-0.125	-0.125	0.000	0.000	0.000	0.000
296	A	314	LYS	1	0.845	0.927	37.372	-0.090	-0.090	0.000	0.000	0.000	0.000
297	A	315	VAL	0	-0.002	0.000	37.914	0.004	0.004	0.000	0.000	0.000	0.000
298	A	316	ALA	0	0.022	0.016	41.132	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	317	ILE	0	-0.027	-0.018	41.556	0.003	0.003	0.000	0.000	0.000	0.000
300	A	318	ILE	0	0.035	0.033	45.706	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	319	GLY	0	0.044	0.008	48.577	0.002	0.002	0.000	0.000	0.000	0.000
302	A	320	GLY	0	0.057	0.058	49.317	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.013	-0.006	50.296	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	322	LEU	0	-0.013	0.006	45.924	0.003	0.003	0.000	0.000	0.000	0.000
305	A	323	MET	0	0.035	0.027	41.219	0.000	0.000	0.000	0.000	0.000	0.000
306	A	324	GLY	0	0.068	0.031	44.002	0.004	0.004	0.000	0.000	0.000	0.000
307	A	325	SER	0	-0.002	-0.012	44.450	0.003	0.003	0.000	0.000	0.000	0.000
308	A	326	GLY	0	0.036	0.034	42.426	0.002	0.002	0.000	0.000	0.000	0.000
309	A	327	ILE	0	0.004	-0.007	39.449	0.004	0.004	0.000	0.000	0.000	0.000
310	A	328	ALA	0	0.032	0.014	39.620	0.005	0.005	0.000	0.000	0.000	0.000
311	A	329	THR	0	-0.031	-0.034	39.512	0.001	0.001	0.000	0.000	0.000	0.000
312	A	330	ALA	0	0.010	-0.005	35.820	0.002	0.002	0.000	0.000	0.000	0.000
313	A	331	LEU	0	0.003	0.015	35.418	0.008	0.008	0.000	0.000	0.000	0.000
314	A	332	ILE	0	0.007	0.010	36.298	0.005	0.005	0.000	0.000	0.000	0.000
315	A	333	LEU	0	-0.073	-0.042	35.237	0.000	0.000	0.000	0.000	0.000	0.000
316	A	334	SER	0	-0.073	-0.038	31.906	0.006	0.006	0.000	0.000	0.000	0.000
317	A	335	ASN	0	-0.065	-0.035	32.044	0.011	0.011	0.000	0.000	0.000	0.000
318	A	336	TYR	0	0.032	0.019	31.395	0.008	0.008	0.000	0.000	0.000	0.000
319	A	337	PRO	0	-0.011	-0.007	36.850	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	338	VAL	0	-0.030	-0.009	40.388	0.004	0.004	0.000	0.000	0.000	0.000
321	A	339	ILE	0	-0.006	-0.001	42.774	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	340	LEU	0	0.008	0.004	46.100	0.002	0.002	0.000	0.000	0.000	0.000
323	A	341	LYS	1	0.806	0.914	48.210	-0.060	-0.060	0.000	0.000	0.000	0.000
324	A	342	GLU	-1	-0.822	-0.924	51.326	0.053	0.053	0.000	0.000	0.000	0.000
325	A	343	VAL	0	-0.012	-0.002	54.259	0.000	0.000	0.000	0.000	0.000	0.000
326	A	344	ASN	0	0.020	-0.011	57.922	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	345	GLU	-1	-0.847	-0.917	58.159	0.040	0.040	0.000	0.000	0.000	0.000
328	A	346	LYS	1	0.902	0.961	57.861	-0.038	-0.038	0.000	0.000	0.000	0.000
329	A	347	PHE	0	-0.017	-0.019	55.993	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	348	LEU	0	0.025	0.022	52.006	0.002	0.002	0.000	0.000	0.000	0.000
331	A	349	GLU	-1	-0.851	-0.932	52.938	0.050	0.050	0.000	0.000	0.000	0.000
332	A	350	ALA	0	-0.032	-0.007	53.696	0.000	0.000	0.000	0.000	0.000	0.000
333	A	351	GLY	0	-0.011	-0.010	50.679	0.001	0.001	0.000	0.000	0.000	0.000
334	A	352	ILE	0	0.010	-0.007	48.963	0.003	0.003	0.000	0.000	0.000	0.000
335	A	353	GLY	0	0.015	0.010	48.994	0.001	0.001	0.000	0.000	0.000	0.000
336	A	354	ARG	1	0.881	0.937	48.107	-0.050	-0.050	0.000	0.000	0.000	0.000
337	A	355	VAL	0	0.002	0.012	43.478	0.001	0.001	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.935	0.957	44.903	-0.045	-0.045	0.000	0.000	0.000	0.000
339	A	357	ALA	0	-0.005	-0.002	46.632	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	358	ASN	0	-0.022	-0.022	42.486	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	359	LEU	0	-0.024	-0.010	40.841	0.001	0.001	0.000	0.000	0.000	0.000
342	A	360	GLN	0	0.062	0.022	42.644	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	361	SER	0	-0.057	-0.018	43.513	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	362	ARG	1	0.906	0.949	34.713	-0.075	-0.075	0.000	0.000	0.000	0.000
345	A	363	VAL	0	0.010	0.020	40.132	0.000	0.000	0.000	0.000	0.000	0.000
346	A	364	ARG	1	0.946	0.982	42.208	-0.036	-0.036	0.000	0.000	0.000	0.000
347	A	365	LYS	1	0.908	0.939	41.104	-0.034	-0.034	0.000	0.000	0.000	0.000
348	A	366	GLY	0	0.061	0.035	38.721	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	367	SER	0	0.020	0.021	35.923	0.001	0.001	0.000	0.000	0.000	0.000
350	A	368	MET	0	-0.052	-0.016	33.953	0.006	0.006	0.000	0.000	0.000	0.000
351	A	369	SER	0	0.030	0.002	37.826	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	370	GLN	0	0.057	0.008	39.656	0.003	0.003	0.000	0.000	0.000	0.000
353	A	371	GLU	-1	-0.798	-0.878	40.574	0.055	0.055	0.000	0.000	0.000	0.000
354	A	372	LYS	1	0.901	0.957	34.778	-0.082	-0.082	0.000	0.000	0.000	0.000
355	A	373	PHE	0	0.022	-0.020	36.471	0.005	0.005	0.000	0.000	0.000	0.000
356	A	374	GLU	-1	-0.835	-0.883	41.280	0.048	0.048	0.000	0.000	0.000	0.000
357	A	375	LYS	1	0.854	0.894	40.673	-0.054	-0.054	0.000	0.000	0.000	0.000
358	A	376	THR	0	-0.015	0.006	37.813	0.002	0.002	0.000	0.000	0.000	0.000
359	A	377	MET	0	-0.020	-0.004	40.794	0.002	0.002	0.000	0.000	0.000	0.000
360	A	378	SER	0	-0.029	-0.010	42.977	0.000	0.000	0.000	0.000	0.000	0.000
361	A	379	LEU	0	-0.040	-0.020	38.040	0.002	0.002	0.000	0.000	0.000	0.000
362	A	380	LEU	0	-0.004	0.006	42.358	0.003	0.003	0.000	0.000	0.000	0.000
363	A	381	LYS	1	0.904	0.961	44.827	-0.076	-0.076	0.000	0.000	0.000	0.000
364	A	382	GLY	0	0.038	0.021	48.058	0.002	0.002	0.000	0.000	0.000	0.000
365	A	383	SER	0	0.034	0.011	50.983	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	384	LEU	0	0.027	0.003	53.282	0.000	0.000	0.000	0.000	0.000	0.000
367	A	385	ASP	-1	-0.751	-0.855	54.773	0.060	0.060	0.000	0.000	0.000	0.000
368	A	386	TYR	0	-0.041	-0.043	52.220	0.002	0.002	0.000	0.000	0.000	0.000
369	A	387	GLU	-1	-0.742	-0.842	52.473	0.067	0.067	0.000	0.000	0.000	0.000
370	A	388	SER	0	-0.074	-0.052	50.711	0.003	0.003	0.000	0.000	0.000	0.000
371	A	389	PHE	0	-0.026	-0.044	47.741	0.004	0.004	0.000	0.000	0.000	0.000
372	A	390	ARG	1	0.806	0.874	47.671	-0.065	-0.065	0.000	0.000	0.000	0.000
373	A	391	ASP	-1	-0.874	-0.929	45.071	0.092	0.092	0.000	0.000	0.000	0.000
374	A	392	VAL	0	-0.030	0.002	42.965	0.004	0.004	0.000	0.000	0.000	0.000
375	A	393	ASP	-1	-0.724	-0.824	38.574	0.128	0.128	0.000	0.000	0.000	0.000
376	A	394	MET	0	-0.032	-0.018	37.741	0.008	0.008	0.000	0.000	0.000	0.000
377	A	395	VAL	0	0.023	0.008	40.665	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	396	ILE	0	-0.040	-0.019	38.758	0.004	0.004	0.000	0.000	0.000	0.000
379	A	397	GLU	-1	-0.750	-0.835	43.290	0.070	0.070	0.000	0.000	0.000	0.000
380	A	398	ALA	0	-0.021	-0.021	45.012	0.003	0.003	0.000	0.000	0.000	0.000
381	A	399	VAL	0	-0.025	-0.010	46.933	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	400	ILE	0	0.021	0.003	50.097	0.001	0.001	0.000	0.000	0.000	0.000
383	A	401	GLU	-1	-0.672	-0.793	48.548	0.069	0.069	0.000	0.000	0.000	0.000
384	A	402	ASN	0	0.007	0.003	52.320	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	403	ILE	0	0.103	0.034	53.312	0.002	0.002	0.000	0.000	0.000	0.000
386	A	404	SER	0	0.015	0.015	54.617	0.002	0.002	0.000	0.000	0.000	0.000
387	A	405	LEU	0	-0.001	-0.004	55.043	0.000	0.000	0.000	0.000	0.000	0.000
388	A	406	LYS	1	0.781	0.880	48.864	-0.066	-0.066	0.000	0.000	0.000	0.000
389	A	407	GLN	0	0.039	0.013	52.141	0.000	0.000	0.000	0.000	0.000	0.000
390	A	408	GLN	0	-0.070	-0.025	53.927	0.000	0.000	0.000	0.000	0.000	0.000
391	A	409	ILE	0	0.004	-0.004	50.317	0.001	0.001	0.000	0.000	0.000	0.000
392	A	410	PHE	0	0.022	-0.009	45.701	0.002	0.002	0.000	0.000	0.000	0.000
393	A	411	ALA	0	0.026	0.018	51.054	0.002	0.002	0.000	0.000	0.000	0.000
394	A	412	ASP	-1	-0.817	-0.891	53.896	0.060	0.060	0.000	0.000	0.000	0.000
395	A	413	LEU	0	-0.017	-0.032	46.798	0.001	0.001	0.000	0.000	0.000	0.000
396	A	414	GLU	-1	-0.775	-0.859	49.718	0.083	0.083	0.000	0.000	0.000	0.000
397	A	415	LYS	1	0.858	0.945	50.713	-0.060	-0.060	0.000	0.000	0.000	0.000
398	A	416	TYR	0	-0.042	-0.027	51.992	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	417	CYS	0	-0.049	-0.006	46.384	0.001	0.001	0.000	0.000	0.000	0.000
400	A	418	PRO	0	-0.011	0.003	44.409	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	419	GLN	0	0.058	0.019	45.690	0.004	0.004	0.000	0.000	0.000	0.000
402	A	420	HIS	0	-0.025	-0.015	39.569	0.001	0.001	0.000	0.000	0.000	0.000
403	A	421	CYS	0	-0.085	-0.014	40.702	0.007	0.007	0.000	0.000	0.000	0.000
404	A	422	ILE	0	-0.005	-0.006	36.421	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	423	LEU	0	0.024	0.009	41.034	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	424	ALA	0	0.015	0.007	40.281	0.000	0.000	0.000	0.000	0.000	0.000
407	A	425	SER	0	-0.013	-0.027	42.317	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	426	ASN	0	-0.029	-0.028	41.373	0.009	0.009	0.000	0.000	0.000	0.000
409	A	427	THR	0	-0.028	-0.029	43.322	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	428	SER	0	-0.065	-0.070	43.514	0.003	0.003	0.000	0.000	0.000	0.000
411	A	429	THR	0	-0.062	-0.047	45.298	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	430	ILE	0	-0.012	0.009	47.747	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	431	ASP	-1	-0.750	-0.844	47.040	0.080	0.080	0.000	0.000	0.000	0.000
414	A	432	LEU	0	0.037	0.003	41.877	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	433	ASN	0	-0.059	-0.047	46.177	0.002	0.002	0.000	0.000	0.000	0.000
416	A	434	LYS	1	0.951	0.974	48.389	-0.066	-0.066	0.000	0.000	0.000	0.000
417	A	435	ILE	0	-0.021	0.002	47.530	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	436	GLY	0	0.025	-0.003	48.986	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	437	GLU	-1	-0.929	-0.954	49.830	0.065	0.065	0.000	0.000	0.000	0.000
420	A	438	ARG	1	0.817	0.918	53.289	-0.058	-0.058	0.000	0.000	0.000	0.000
421	A	439	THR	0	-0.061	-0.022	50.111	0.001	0.001	0.000	0.000	0.000	0.000
422	A	440	LYS	1	0.903	0.939	50.802	-0.071	-0.071	0.000	0.000	0.000	0.000
423	A	441	SER	0	0.044	0.014	46.181	0.004	0.004	0.000	0.000	0.000	0.000
424	A	442	GLN	0	-0.015	-0.027	45.374	0.006	0.006	0.000	0.000	0.000	0.000
425	A	443	ASP	-1	-0.860	-0.930	41.652	0.117	0.117	0.000	0.000	0.000	0.000
426	A	444	ARG	1	0.832	0.902	40.582	-0.093	-0.093	0.000	0.000	0.000	0.000
427	A	445	ILE	0	-0.017	0.023	41.940	0.000	0.000	0.000	0.000	0.000	0.000
428	A	446	VAL	0	-0.031	-0.013	36.952	0.004	0.004	0.000	0.000	0.000	0.000
429	A	447	GLY	0	0.020	0.013	39.666	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	448	ALA	0	-0.032	-0.031	37.533	0.009	0.009	0.000	0.000	0.000	0.000
431	A	449	HIS	0	0.002	0.023	38.265	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	450	PHE	0	0.008	-0.011	35.247	0.006	0.006	0.000	0.000	0.000	0.000
433	A	451	PHE	0	0.056	0.022	36.267	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	452	SER	0	-0.026	-0.011	39.112	0.002	0.002	0.000	0.000	0.000	0.000
435	A	453	PRO	0	0.040	0.019	39.689	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	454	ALA	0	0.078	0.042	38.521	0.003	0.003	0.000	0.000	0.000	0.000
437	A	455	HIS	0	-0.026	-0.016	37.045	0.011	0.011	0.000	0.000	0.000	0.000
438	A	456	ILE	0	-0.090	-0.051	35.819	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	457	MET	0	0.028	0.031	34.555	0.003	0.003	0.000	0.000	0.000	0.000
440	A	458	PRO	0	0.043	0.005	30.114	0.006	0.006	0.000	0.000	0.000	0.000
441	A	459	LEU	0	-0.004	0.020	31.014	0.013	0.013	0.000	0.000	0.000	0.000
442	A	460	LEU	0	-0.028	-0.016	32.312	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	461	GLU	-1	-0.679	-0.842	32.954	0.107	0.107	0.000	0.000	0.000	0.000
444	A	462	ILE	0	-0.049	-0.014	31.259	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	463	VAL	0	-0.010	0.016	35.045	0.004	0.004	0.000	0.000	0.000	0.000
446	A	464	ARG	1	0.964	0.988	32.720	-0.156	-0.156	0.000	0.000	0.000	0.000
447	A	465	THR	0	0.046	0.002	37.983	-0.008	-0.008	0.000	0.000	0.000	0.000
448	A	466	ASN	0	-0.022	-0.023	40.199	0.008	0.008	0.000	0.000	0.000	0.000
449	A	467	HIS	0	0.034	0.017	41.528	0.005	0.005	0.000	0.000	0.000	0.000
450	A	468	THR	0	-0.053	-0.008	37.664	0.002	0.002	0.000	0.000	0.000	0.000
451	A	469	SER	0	0.011	0.002	37.792	0.010	0.010	0.000	0.000	0.000	0.000
452	A	470	ALA	0	0.001	-0.016	32.387	0.004	0.004	0.000	0.000	0.000	0.000
453	A	471	GLN	0	-0.028	-0.036	31.441	0.013	0.013	0.000	0.000	0.000	0.000
454	A	472	VAL	0	0.059	0.036	33.412	0.006	0.006	0.000	0.000	0.000	0.000
455	A	473	ILE	0	-0.007	0.001	31.374	0.000	0.000	0.000	0.000	0.000	0.000
456	A	474	VAL	0	-0.004	-0.012	28.095	0.007	0.007	0.000	0.000	0.000	0.000
457	A	475	ASP	-1	-0.737	-0.851	29.722	0.192	0.192	0.000	0.000	0.000	0.000
458	A	476	LEU	0	0.013	0.002	31.633	0.002	0.002	0.000	0.000	0.000	0.000
459	A	477	LEU	0	-0.006	0.009	26.239	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	478	ASP	-1	-0.790	-0.900	25.771	0.281	0.281	0.000	0.000	0.000	0.000
461	A	479	VAL	0	-0.010	-0.005	28.096	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	480	GLY	0	0.047	0.013	30.665	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	481	LYS	1	0.948	0.980	20.439	-0.370	-0.370	0.000	0.000	0.000	0.000
464	A	482	LYS	1	0.770	0.879	25.084	-0.266	-0.266	0.000	0.000	0.000	0.000
465	A	483	ILE	0	-0.058	-0.020	28.539	-0.010	-0.010	0.000	0.000	0.000	0.000
466	A	484	LYS	1	0.813	0.899	27.421	-0.162	-0.162	0.000	0.000	0.000	0.000
467	A	485	LYS	1	0.827	0.936	28.813	-0.119	-0.119	0.000	0.000	0.000	0.000
468	A	486	THR	0	0.025	0.014	26.578	0.023	0.023	0.000	0.000	0.000	0.000
469	A	487	PRO	0	-0.037	-0.020	27.220	-0.012	-0.012	0.000	0.000	0.000	0.000
470	A	488	VAL	0	0.020	0.019	28.402	0.013	0.013	0.000	0.000	0.000	0.000
471	A	489	VAL	0	-0.022	-0.003	30.116	-0.007	-0.007	0.000	0.000	0.000	0.000
472	A	490	VAL	0	-0.015	-0.002	32.131	0.002	0.002	0.000	0.000	0.000	0.000
473	A	491	GLY	0	-0.010	-0.004	35.249	0.003	0.003	0.000	0.000	0.000	0.000
474	A	492	ASN	0	-0.033	-0.049	38.520	-0.007	-0.007	0.000	0.000	0.000	0.000
475	A	493	CYS	0	-0.028	0.007	41.531	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	494	THR	0	0.029	0.001	44.016	0.002	0.002	0.000	0.000	0.000	0.000
477	A	495	GLY	0	0.036	0.013	44.010	0.000	0.000	0.000	0.000	0.000	0.000
478	A	496	PHE	0	-0.083	-0.047	39.228	0.002	0.002	0.000	0.000	0.000	0.000
479	A	497	ALA	0	0.017	0.010	36.217	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	498	VAL	0	-0.033	-0.024	35.512	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	499	ASN	0	0.021	-0.005	38.027	-0.005	-0.005	0.000	0.000	0.000	0.000
482	A	500	ARG	1	0.722	0.827	41.106	-0.078	-0.078	0.000	0.000	0.000	0.000
483	A	501	MET	0	-0.058	-0.015	34.595	-0.005	-0.005	0.000	0.000	0.000	0.000
484	A	502	PHE	0	0.021	-0.015	37.057	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	503	PHE	0	0.015	0.025	42.225	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	504	PRO	0	-0.012	-0.006	43.741	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	505	TYR	0	0.049	0.022	42.280	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	506	THR	0	0.008	-0.012	45.122	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	507	GLN	0	0.075	0.038	48.027	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	508	ALA	0	0.027	0.022	47.783	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	509	ALA	0	0.009	0.007	48.434	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	510	MET	0	-0.023	-0.020	50.339	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	511	PHE	0	0.031	0.019	53.073	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	512	LEU	0	0.005	-0.007	49.831	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	513	VAL	0	-0.032	-0.009	53.771	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	514	GLU	-1	-0.759	-0.840	56.243	0.023	0.023	0.000	0.000	0.000	0.000
497	A	515	CYS	0	-0.038	0.003	57.234	0.000	0.000	0.000	0.000	0.000	0.000
498	A	516	GLY	0	0.098	0.051	59.113	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	517	ALA	0	-0.087	-0.041	54.268	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	518	ASP	-1	-0.788	-0.905	55.021	0.012	0.012	0.000	0.000	0.000	0.000
501	A	519	PRO	0	0.056	0.010	53.377	0.000	0.000	0.000	0.000	0.000	0.000
502	A	520	TYR	0	0.022	0.009	51.667	0.002	0.002	0.000	0.000	0.000	0.000
503	A	521	LEU	0	-0.051	-0.023	50.646	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	522	ILE	0	0.011	0.009	48.505	0.000	0.000	0.000	0.000	0.000	0.000
505	A	523	ASP	-1	-0.753	-0.878	47.198	0.024	0.024	0.000	0.000	0.000	0.000
506	A	524	ARG	1	0.820	0.901	45.896	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	525	ALA	0	-0.017	0.001	45.230	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	526	ILE	0	0.031	0.007	41.890	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	527	SER	0	-0.019	-0.028	41.222	0.002	0.002	0.000	0.000	0.000	0.000
510	A	528	LYS	1	0.825	0.912	40.532	0.000	0.000	0.000	0.000	0.000	0.000
511	A	529	PHE	0	-0.040	-0.020	36.726	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	530	GLY	0	0.022	0.000	36.454	0.000	0.000	0.000	0.000	0.000	0.000
513	A	531	MET	0	-0.041	0.020	36.616	0.004	0.004	0.000	0.000	0.000	0.000
514	A	532	PRO	0	-0.015	-0.016	37.088	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	533	MET	0	-0.056	-0.011	39.698	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	534	GLY	0	0.042	0.043	42.810	0.001	0.001	0.000	0.000	0.000	0.000
517	A	535	PRO	0	0.020	-0.004	45.223	0.002	0.002	0.000	0.000	0.000	0.000
518	A	536	PHE	0	0.014	0.003	46.915	0.002	0.002	0.000	0.000	0.000	0.000
519	A	537	ARG	1	0.918	0.946	47.184	-0.024	-0.024	0.000	0.000	0.000	0.000
520	A	538	LEU	0	0.018	0.006	42.274	0.001	0.001	0.000	0.000	0.000	0.000
521	A	539	CYS	0	0.004	-0.002	46.385	0.002	0.002	0.000	0.000	0.000	0.000
522	A	540	ASP	-1	-0.849	-0.917	49.376	0.025	0.025	0.000	0.000	0.000	0.000
523	A	541	LEU	0	-0.096	-0.040	43.964	0.000	0.000	0.000	0.000	0.000	0.000
524	A	542	VAL	0	-0.041	-0.021	45.513	0.002	0.002	0.000	0.000	0.000	0.000
525	A	543	GLY	0	0.034	0.032	48.022	0.001	0.001	0.000	0.000	0.000	0.000
526	A	544	PHE	0	0.026	-0.007	51.852	0.002	0.002	0.000	0.000	0.000	0.000
527	A	545	GLY	0	0.081	0.045	54.235	0.001	0.001	0.000	0.000	0.000	0.000
528	A	546	VAL	0	-0.024	-0.013	48.223	0.002	0.002	0.000	0.000	0.000	0.000
529	A	547	ALA	0	0.022	0.019	49.539	0.002	0.002	0.000	0.000	0.000	0.000
530	A	548	ILE	0	0.013	0.009	50.591	0.001	0.001	0.000	0.000	0.000	0.000
531	A	549	ALA	0	0.000	0.019	52.208	0.001	0.001	0.000	0.000	0.000	0.000
532	A	550	THR	0	-0.053	-0.051	46.956	0.002	0.002	0.000	0.000	0.000	0.000
533	A	551	ALA	0	-0.012	-0.007	49.094	0.002	0.002	0.000	0.000	0.000	0.000
534	A	552	THR	0	-0.034	-0.032	50.616	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	553	GLN	0	0.033	0.013	46.531	0.002	0.002	0.000	0.000	0.000	0.000
536	A	554	PHE	0	-0.002	0.001	44.748	0.001	0.001	0.000	0.000	0.000	0.000
537	A	555	ILE	0	-0.012	0.000	50.120	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	556	GLU	-1	-0.932	-0.965	53.700	0.044	0.044	0.000	0.000	0.000	0.000
539	A	557	ASN	0	-0.077	-0.033	50.401	0.004	0.004	0.000	0.000	0.000	0.000
540	A	558	PHE	0	0.018	0.004	45.833	0.002	0.002	0.000	0.000	0.000	0.000
541	A	559	SER	0	0.024	0.048	51.445	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	560	GLU	-1	-0.827	-0.915	51.394	0.045	0.045	0.000	0.000	0.000	0.000
543	A	561	ARG	1	0.728	0.838	45.937	-0.055	-0.055	0.000	0.000	0.000	0.000
544	A	562	THR	0	-0.049	-0.037	50.070	0.001	0.001	0.000	0.000	0.000	0.000
545	A	563	TYR	0	-0.034	-0.064	52.226	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	564	LYS	1	0.929	0.978	54.329	-0.031	-0.031	0.000	0.000	0.000	0.000
547	A	565	SER	0	-0.049	-0.043	55.850	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	566	MET	0	0.016	-0.005	57.591	0.002	0.002	0.000	0.000	0.000	0.000
549	A	567	ILE	0	0.014	0.015	56.824	0.000	0.000	0.000	0.000	0.000	0.000
550	A	568	ILE	0	0.020	-0.002	53.415	0.000	0.000	0.000	0.000	0.000	0.000
551	A	569	PRO	0	-0.070	-0.046	57.976	0.000	0.000	0.000	0.000	0.000	0.000
552	A	570	LEU	0	0.096	0.059	60.987	0.000	0.000	0.000	0.000	0.000	0.000
553	A	571	MET	0	-0.035	-0.022	57.257	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	572	GLN	0	-0.062	-0.029	57.662	0.001	0.001	0.000	0.000	0.000	0.000
555	A	573	GLU	-1	-0.951	-0.967	61.573	0.024	0.024	0.000	0.000	0.000	0.000
556	A	574	ASP	-1	-0.895	-0.925	65.032	0.018	0.018	0.000	0.000	0.000	0.000
557	A	575	LYS	1	0.803	0.893	61.114	-0.022	-0.022	0.000	0.000	0.000	0.000
558	A	597	ASP	-1	-0.987	-1.005	51.447	0.012	0.012	0.000	0.000	0.000	0.000
559	A	598	PRO	0	-0.053	-0.011	51.187	0.000	0.000	0.000	0.000	0.000	0.000
560	A	599	GLU	-1	-0.890	-0.957	53.576	0.011	0.011	0.000	0.000	0.000	0.000
561	A	600	LEU	0	-0.038	-0.022	54.681	0.001	0.001	0.000	0.000	0.000	0.000
562	A	601	LYS	1	0.909	0.950	55.082	-0.022	-0.022	0.000	0.000	0.000	0.000
563	A	602	LYS	1	0.982	0.989	59.639	-0.008	-0.008	0.000	0.000	0.000	0.000
564	A	603	TYR	0	-0.044	-0.039	60.277	0.000	0.000	0.000	0.000	0.000	0.000
565	A	604	ILE	0	0.017	0.007	57.138	0.001	0.001	0.000	0.000	0.000	0.000
566	A	605	GLU	-1	-0.786	-0.860	60.593	0.014	0.014	0.000	0.000	0.000	0.000
567	A	606	LYS	1	0.961	0.987	63.153	-0.012	-0.012	0.000	0.000	0.000	0.000
568	A	607	ALA	0	0.034	0.023	62.108	0.000	0.000	0.000	0.000	0.000	0.000
569	A	608	ARG	1	0.779	0.838	58.667	-0.014	-0.014	0.000	0.000	0.000	0.000
570	A	609	SER	0	-0.034	-0.021	61.951	0.000	0.000	0.000	0.000	0.000	0.000
571	A	610	ILE	0	-0.010	0.003	65.356	0.000	0.000	0.000	0.000	0.000	0.000
572	A	611	SER	0	-0.035	-0.012	61.618	0.001	0.001	0.000	0.000	0.000	0.000
573	A	612	GLY	0	0.019	0.024	62.957	0.001	0.001	0.000	0.000	0.000	0.000
574	A	613	VAL	0	-0.053	-0.032	62.216	0.000	0.000	0.000	0.000	0.000	0.000
575	A	614	LYS	1	0.828	0.928	57.833	-0.023	-0.023	0.000	0.000	0.000	0.000
576	A	615	LEU	0	0.034	0.023	62.458	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	616	ASP	-1	-0.857	-0.944	61.661	0.015	0.015	0.000	0.000	0.000	0.000
578	A	617	PRO	0	-0.006	0.000	58.981	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	618	LYS	1	0.831	0.907	58.890	-0.008	-0.008	0.000	0.000	0.000	0.000
580	A	619	LEU	0	0.075	0.030	54.407	0.000	0.000	0.000	0.000	0.000	0.000
581	A	620	ALA	0	0.020	0.020	55.324	0.000	0.000	0.000	0.000	0.000	0.000
582	A	621	ASN	0	-0.053	-0.041	55.719	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	622	LEU	0	0.033	0.046	51.457	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	623	SER	0	0.011	0.011	48.543	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	624	GLU	-1	-0.755	-0.868	45.977	0.004	0.004	0.000	0.000	0.000	0.000
586	A	625	LYS	1	0.831	0.919	43.307	-0.007	-0.007	0.000	0.000	0.000	0.000
587	A	626	ASP	-1	-0.788	-0.908	44.824	0.010	0.010	0.000	0.000	0.000	0.000
588	A	627	ILE	0	0.021	0.019	46.696	0.003	0.003	0.000	0.000	0.000	0.000
589	A	628	ILE	0	-0.030	0.002	40.817	0.003	0.003	0.000	0.000	0.000	0.000
590	A	629	GLU	-1	-0.792	-0.865	42.209	0.017	0.017	0.000	0.000	0.000	0.000
591	A	630	MET	0	-0.010	-0.005	43.878	0.003	0.003	0.000	0.000	0.000	0.000
592	A	631	THR	0	-0.037	-0.022	44.600	0.002	0.002	0.000	0.000	0.000	0.000
593	A	632	PHE	0	0.003	-0.019	39.407	0.004	0.004	0.000	0.000	0.000	0.000
594	A	633	PHE	0	0.002	0.002	39.959	0.004	0.004	0.000	0.000	0.000	0.000
595	A	634	PRO	0	0.037	0.014	42.461	0.004	0.004	0.000	0.000	0.000	0.000
596	A	635	VAL	0	0.004	0.016	38.791	0.003	0.003	0.000	0.000	0.000	0.000
597	A	636	VAL	0	-0.005	-0.005	37.098	0.005	0.005	0.000	0.000	0.000	0.000
598	A	637	ASN	0	0.011	-0.001	38.914	0.007	0.007	0.000	0.000	0.000	0.000
599	A	638	GLU	-1	-0.728	-0.835	41.572	0.062	0.062	0.000	0.000	0.000	0.000
600	A	639	ALA	0	0.011	0.008	36.093	0.005	0.005	0.000	0.000	0.000	0.000
601	A	640	CYS	0	-0.060	-0.034	37.123	0.006	0.006	0.000	0.000	0.000	0.000
602	A	641	ARG	1	0.859	0.935	38.227	-0.049	-0.049	0.000	0.000	0.000	0.000
603	A	642	VAL	0	0.046	0.019	36.474	0.004	0.004	0.000	0.000	0.000	0.000
604	A	643	PHE	0	-0.036	-0.025	30.665	0.008	0.008	0.000	0.000	0.000	0.000
605	A	644	ALA	0	-0.033	-0.022	35.852	0.006	0.006	0.000	0.000	0.000	0.000
606	A	645	GLU	-1	-0.813	-0.876	38.279	0.076	0.076	0.000	0.000	0.000	0.000
607	A	646	GLY	0	-0.023	0.001	35.760	0.002	0.002	0.000	0.000	0.000	0.000
608	A	647	ILE	0	-0.053	-0.014	36.116	0.008	0.008	0.000	0.000	0.000	0.000
609	A	648	ALA	0	0.040	0.005	32.763	0.004	0.004	0.000	0.000	0.000	0.000
610	A	649	VAL	0	-0.027	-0.007	28.428	0.000	0.000	0.000	0.000	0.000	0.000
611	A	650	LYS	1	0.752	0.849	24.990	-0.218	-0.218	0.000	0.000	0.000	0.000
612	A	651	ALA	0	0.056	0.039	28.794	-0.002	-0.002	0.000	0.000	0.000	0.000
613	A	652	ALA	0	0.070	0.030	24.762	-0.005	-0.005	0.000	0.000	0.000	0.000
614	A	653	ASP	-1	-0.765	-0.884	26.816	0.192	0.192	0.000	0.000	0.000	0.000
615	A	654	LEU	0	-0.012	-0.004	28.721	-0.007	-0.007	0.000	0.000	0.000	0.000
616	A	655	ASP	-1	-0.802	-0.879	27.997	0.088	0.088	0.000	0.000	0.000	0.000
617	A	656	ILE	0	0.013	-0.005	25.216	-0.008	-0.008	0.000	0.000	0.000	0.000
618	A	657	ALA	0	-0.012	-0.002	29.070	-0.006	-0.006	0.000	0.000	0.000	0.000
619	A	658	GLY	0	0.056	0.019	32.611	-0.006	-0.006	0.000	0.000	0.000	0.000
620	A	659	ILE	0	-0.068	-0.030	28.278	-0.006	-0.006	0.000	0.000	0.000	0.000
621	A	660	MET	0	-0.089	-0.038	26.968	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	661	GLY	0	0.004	0.001	32.163	0.002	0.002	0.000	0.000	0.000	0.000
623	A	662	MET	0	-0.050	-0.017	35.614	-0.006	-0.006	0.000	0.000	0.000	0.000
624	A	663	GLY	0	0.013	0.017	34.930	-0.006	-0.006	0.000	0.000	0.000	0.000
625	A	664	PHE	0	0.002	-0.009	32.456	-0.006	-0.006	0.000	0.000	0.000	0.000
626	A	665	PRO	0	0.003	-0.006	32.645	0.004	0.004	0.000	0.000	0.000	0.000
627	A	666	PRO	0	0.053	0.027	27.660	0.001	0.001	0.000	0.000	0.000	0.000
628	A	667	TYR	0	0.013	0.005	27.675	0.001	0.001	0.000	0.000	0.000	0.000
629	A	668	ARG	1	0.827	0.901	28.816	-0.024	-0.024	0.000	0.000	0.000	0.000
630	A	669	GLY	0	0.028	0.026	26.716	0.002	0.002	0.000	0.000	0.000	0.000
631	A	670	GLY	0	-0.013	-0.023	27.647	0.014	0.014	0.000	0.000	0.000	0.000
632	A	671	ILE	0	0.015	0.004	30.477	-0.007	-0.007	0.000	0.000	0.000	0.000
633	A	672	MET	0	-0.023	-0.008	30.737	-0.006	-0.006	0.000	0.000	0.000	0.000
634	A	673	PHE	0	0.020	0.003	24.822	-0.007	-0.007	0.000	0.000	0.000	0.000
635	A	674	TRP	0	0.014	-0.008	29.824	-0.008	-0.008	0.000	0.000	0.000	0.000
636	A	675	ALA	0	0.024	0.013	32.763	-0.006	-0.006	0.000	0.000	0.000	0.000
637	A	676	ASP	-1	-0.718	-0.847	30.969	0.060	0.060	0.000	0.000	0.000	0.000
638	A	677	SER	0	-0.095	-0.037	30.762	-0.007	-0.007	0.000	0.000	0.000	0.000
639	A	678	ILE	0	-0.038	-0.005	32.322	-0.007	-0.007	0.000	0.000	0.000	0.000
640	A	679	GLY	0	0.030	0.023	35.603	-0.004	-0.004	0.000	0.000	0.000	0.000
641	A	680	SER	0	-0.019	-0.040	36.343	-0.003	-0.003	0.000	0.000	0.000	0.000
642	A	681	LYS	1	0.930	0.951	38.130	-0.023	-0.023	0.000	0.000	0.000	0.000
643	A	682	TYR	0	-0.063	-0.044	40.398	-0.002	-0.002	0.000	0.000	0.000	0.000
644	A	683	ILE	0	0.017	0.014	37.770	0.000	0.000	0.000	0.000	0.000	0.000
645	A	684	TYR	0	-0.011	-0.006	41.925	0.000	0.000	0.000	0.000	0.000	0.000
646	A	685	SER	0	-0.040	-0.008	43.939	-0.001	-0.001	0.000	0.000	0.000	0.000
647	A	686	ARG	1	0.826	0.881	45.468	-0.017	-0.017	0.000	0.000	0.000	0.000
648	A	687	LEU	0	0.020	0.015	43.819	0.000	0.000	0.000	0.000	0.000	0.000
649	A	688	ASP	-1	-0.842	-0.909	47.145	0.026	0.026	0.000	0.000	0.000	0.000
650	A	689	GLU	-1	-0.823	-0.882	49.607	0.014	0.014	0.000	0.000	0.000	0.000
651	A	690	TRP	0	0.007	-0.009	46.028	0.000	0.000	0.000	0.000	0.000	0.000
652	A	691	SER	0	-0.023	-0.020	50.963	0.001	0.001	0.000	0.000	0.000	0.000
653	A	692	LYS	1	0.786	0.863	52.332	-0.024	-0.024	0.000	0.000	0.000	0.000
654	A	693	ALA	0	-0.019	0.012	55.125	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	694	TYR	0	-0.048	-0.028	53.115	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	695	GLY	0	0.035	0.030	55.445	0.000	0.000	0.000	0.000	0.000	0.000
657	A	696	DGL	-1	-0.804	-0.895	53.309	0.032	0.032	0.000	0.000	0.000	0.000
658	A	697	PHE	0	-0.002	0.024	49.066	0.002	0.002	0.000	0.000	0.000	0.000
659	A	698	PHE	0	-0.014	-0.010	48.594	0.002	0.002	0.000	0.000	0.000	0.000
660	A	699	LYS	1	0.844	0.917	48.450	-0.033	-0.033	0.000	0.000	0.000	0.000
661	A	700	PRO	0	-0.010	-0.004	45.207	0.003	0.003	0.000	0.000	0.000	0.000
662	A	701	CYS	0	-0.054	0.002	42.331	0.001	0.001	0.000	0.000	0.000	0.000
663	A	702	ALA	0	0.065	0.017	44.174	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	703	PHE	0	0.007	0.001	34.842	-0.002	-0.002	0.000	0.000	0.000	0.000
665	A	704	LEU	0	0.035	-0.003	39.971	0.000	0.000	0.000	0.000	0.000	0.000
666	A	705	ALA	0	0.028	0.017	41.004	-0.003	-0.003	0.000	0.000	0.000	0.000
667	A	706	GLU	-1	-0.819	-0.878	41.433	0.048	0.048	0.000	0.000	0.000	0.000
668	A	707	ARG	1	0.811	0.893	32.989	-0.085	-0.085	0.000	0.000	0.000	0.000
669	A	708	GLY	0	0.059	0.033	39.194	-0.003	-0.003	0.000	0.000	0.000	0.000
670	A	709	SER	0	-0.039	-0.047	40.924	-0.005	-0.005	0.000	0.000	0.000	0.000
671	A	710	LYS	1	0.796	0.884	39.262	-0.053	-0.053	0.000	0.000	0.000	0.000
672	A	711	GLY	0	-0.034	0.000	38.576	-0.003	-0.003	0.000	0.000	0.000	0.000
673	A	712	VAL	0	-0.033	0.002	34.419	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	713	LEU	0	0.023	0.022	28.885	0.000	0.000	0.000	0.000	0.000	0.000
675	A	714	LEU	0	-0.018	-0.018	33.016	0.005	0.005	0.000	0.000	0.000	0.000
676	A	715	SER	0	-0.017	-0.051	28.893	0.008	0.008	0.000	0.000	0.000	0.000
677	A	716	ALA	0	-0.049	-0.009	28.943	0.013	0.013	0.000	0.000	0.000	0.000
678	A	717	PRO	0	0.040	0.009	27.452	-0.006	-0.006	0.000	0.000	0.000	0.000
679	A	718	VAL	0	0.039	0.033	30.400	-0.009	-0.009	0.000	0.000	0.000	0.000
680	A	719	LYS	1	0.921	0.969	30.991	-0.102	-0.102	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)