FMO DATABASE

FMODB ID: 7695K

Calculation Name: 2XO4-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-amino-l-tyrosine

Ligand 3-letter code: TY2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2XO4

Chain ID: A

ChEMBL ID:

UniProt ID: P00452

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	734
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19208475.148144
FMO2-HF: Nuclear repulsion	18917472.233472
FMO2-HF: Total energy	-291002.914672
FMO2-MP2: Total energy	-291853.82138

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-1.828	0.216	-0.018	-0.737	-1.288	-0.001

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.051

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	6	LEU	0	0.003	0.005	3.827	-0.689	1.010	-0.016	-0.709	-0.974	-0.001
4	A	7	VAL	0	-0.009	0.002	5.603	-1.249	-1.249	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.003	-0.009	9.311	0.407	0.407	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.922	0.951	12.516	-0.948	-0.948	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.840	0.905	14.884	-0.356	-0.356	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.942	-0.962	16.757	0.778	0.778	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.069	0.049	16.850	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.019	-0.004	13.660	0.115	0.115	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.011	-0.022	8.597	0.189	0.189	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.932	-0.963	7.655	1.755	1.755	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.974	0.981	4.494	-3.033	-2.716	-0.001	-0.022	-0.294	0.000
14	A	17	ILE	0	0.074	0.056	5.174	-0.474	-0.474	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.017	-0.022	7.205	-0.770	-0.770	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.079	0.020	7.152	0.180	0.180	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.854	-0.915	10.609	-0.938	-0.938	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.871	0.939	13.123	0.089	0.089	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.003	0.007	11.856	0.080	0.080	0.000	0.000	0.000	0.000
20	A	23	HIS	1	0.905	0.946	14.815	0.615	0.615	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.941	0.963	16.778	0.447	0.447	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.022	-0.005	18.522	0.036	0.036	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.007	-0.015	17.407	0.026	0.026	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.922	-0.977	20.862	-0.318	-0.318	0.000	0.000	0.000	0.000
25	A	28	TRP	0	0.026	0.024	22.797	0.025	0.025	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.056	-0.026	24.140	0.015	0.015	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.001	-0.023	24.791	0.014	0.014	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.894	-0.933	26.670	-0.148	-0.148	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.041	-0.023	29.193	0.018	0.018	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.101	-0.030	28.311	0.008	0.008	0.000	0.000	0.000	0.000
31	A	34	HIS	0	0.032	0.014	30.753	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.064	-0.049	30.530	0.011	0.011	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.031	0.028	26.311	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.016	-0.018	22.813	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	38	ILE	0	0.077	0.029	18.798	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.046	0.019	17.737	0.005	0.005	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.018	-0.001	17.736	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.013	0.015	18.894	0.009	0.009	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.827	-0.887	14.445	-0.655	-0.655	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.019	-0.014	14.480	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.962	0.978	15.150	0.215	0.215	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.011	-0.014	15.773	0.027	0.027	0.000	0.000	0.000	0.000
43	A	46	HIS	0	0.006	-0.014	9.885	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.043	-0.003	10.852	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.067	-0.059	12.756	0.121	0.121	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.038	-0.009	9.618	0.136	0.136	0.000	0.000	0.000	0.000
47	A	50	TYR	0	0.039	0.016	9.567	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.847	-0.932	4.835	3.137	3.165	-0.001	-0.006	-0.020	0.000
49	A	52	GLY	0	0.043	0.019	7.621	0.028	0.028	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.028	0.019	9.584	-0.155	-0.155	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.988	0.993	11.827	-0.441	-0.441	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.020	-0.031	13.932	-0.110	-0.110	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.045	-0.036	15.625	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.789	-0.892	16.391	0.294	0.294	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.025	0.008	11.703	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	59	HIS	0	-0.035	-0.032	15.754	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.880	-0.941	19.026	0.133	0.133	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.020	0.008	15.836	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.019	-0.018	16.172	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.028	-0.004	18.880	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.909	0.957	21.997	0.014	0.014	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.004	0.006	19.496	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.024	0.008	21.589	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.004	-0.007	23.871	0.003	0.003	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.949	-0.983	24.473	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.072	-0.030	22.885	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.083	-0.009	27.149	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.014	-0.018	30.509	0.009	0.009	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.960	0.967	33.406	0.072	0.072	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.928	-0.950	33.706	-0.116	-0.116	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.036	0.031	30.402	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	75	PRO	0	0.015	0.002	31.656	0.003	0.003	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.743	-0.882	31.292	-0.108	-0.108	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.053	0.032	24.558	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	78	GLN	0	-0.039	-0.014	28.614	0.018	0.018	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.029	-0.001	30.926	0.014	0.014	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.006	0.024	23.381	0.008	0.008	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.028	0.000	25.450	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.028	-0.007	26.529	0.018	0.018	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.920	0.984	27.557	0.113	0.113	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.000	-0.004	21.132	0.016	0.016	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.009	-0.023	24.472	0.024	0.024	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.005	0.009	26.456	0.025	0.025	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.018	-0.012	20.695	0.029	0.029	0.000	0.000	0.000	0.000
85	A	88	HIS	0	-0.025	-0.030	22.446	0.035	0.035	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.005	-0.010	24.309	0.034	0.034	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.833	0.937	27.003	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.896	0.949	18.848	-0.235	-0.235	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.854	0.932	24.879	-0.181	-0.181	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.046	0.044	26.407	0.014	0.014	0.000	0.000	0.000	0.000
91	A	94	TYR	0	0.039	-0.008	28.541	0.007	0.007	0.000	0.000	0.000	0.000
92	A	95	GLY	0	-0.033	0.011	24.876	0.008	0.008	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.085	-0.063	23.811	0.019	0.019	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.018	-0.028	25.176	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.911	-0.970	26.909	0.034	0.034	0.000	0.000	0.000	0.000
96	A	99	PRO	0	-0.034	-0.004	30.091	0.016	0.016	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.001	0.016	32.303	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.075	0.035	34.449	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.011	-0.003	38.032	0.008	0.008	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.027	0.004	40.503	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.849	-0.927	37.674	0.106	0.106	0.000	0.000	0.000	0.000
102	A	105	HIS	0	-0.075	-0.042	36.336	0.014	0.014	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.013	-0.007	38.328	0.006	0.006	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.045	0.030	41.351	0.002	0.002	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.971	0.993	32.283	-0.172	-0.172	0.000	0.000	0.000	0.000
106	A	109	MET	0	-0.045	-0.032	37.780	0.011	0.011	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.027	0.000	40.250	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.946	-0.960	40.602	0.132	0.132	0.000	0.000	0.000	0.000
109	A	112	MET	0	-0.125	-0.065	35.404	0.006	0.006	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.003	0.019	40.444	0.002	0.002	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.843	0.914	38.473	-0.133	-0.133	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.022	-0.032	39.990	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.804	-0.904	44.133	0.072	0.072	0.000	0.000	0.000	0.000
114	A	117	ASN	0	0.047	-0.004	47.922	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	HIS	0	-0.008	0.008	49.197	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.019	-0.005	45.975	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.026	-0.024	45.643	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.969	-0.968	49.530	0.062	0.062	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.854	-0.918	52.918	0.047	0.047	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.140	-0.095	50.103	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	124	THR	0	0.043	0.021	50.995	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.892	-0.954	45.403	0.071	0.071	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.958	-0.989	47.371	0.051	0.051	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.815	-0.914	49.142	0.037	0.037	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.004	-0.011	44.985	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.953	0.974	43.699	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	130	GLN	0	0.001	0.000	45.191	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.022	-0.008	46.122	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.858	-0.943	40.405	0.049	0.049	0.000	0.000	0.000	0.000
130	A	133	THR	0	-0.112	-0.047	41.961	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	134	PHE	0	-0.066	-0.041	44.124	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.036	-0.013	38.969	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.823	-0.907	38.010	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	137	HIS	0	0.046	-0.003	34.105	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.875	-0.929	33.394	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.859	0.919	34.973	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.792	-0.881	32.855	0.027	0.027	0.000	0.000	0.000	0.000
138	A	141	MET	0	-0.062	-0.031	30.711	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.051	-0.038	33.186	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	143	PHE	0	-0.029	0.007	34.080	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	SER	0	0.047	0.020	33.592	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.036	-0.009	27.701	0.012	0.012	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.023	-0.018	31.857	0.012	0.012	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.003	0.015	34.662	0.010	0.010	0.000	0.000	0.000	0.000
145	A	148	VAL	0	0.044	0.020	30.234	0.009	0.009	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.878	0.945	28.622	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	150	GLN	0	0.000	0.007	33.176	0.017	0.017	0.000	0.000	0.000	0.000
148	A	151	LEU	0	0.026	0.013	35.240	0.008	0.008	0.000	0.000	0.000	0.000
149	A	152	GLU	-1	-0.889	-0.941	29.763	0.087	0.087	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.033	0.001	34.038	0.011	0.011	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.757	0.855	36.244	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.026	-0.005	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.019	0.021	34.017	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.002	0.007	37.653	0.006	0.006	0.000	0.000	0.000	0.000
155	A	158	GLN	0	-0.005	-0.011	34.320	0.008	0.008	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.057	-0.031	33.985	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.886	0.932	34.725	-0.099	-0.099	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.014	0.012	34.443	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	THR	0	0.022	0.000	30.858	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.015	0.019	30.073	0.014	0.014	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.989	-0.988	29.357	0.224	0.224	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.002	-0.013	30.086	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	166	TYR	0	0.010	-0.009	31.498	0.004	0.004	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.722	-0.837	34.135	0.075	0.075	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.004	0.019	33.198	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.034	0.000	34.907	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	170	GLN	0	0.034	0.016	37.030	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.052	0.019	35.918	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.020	0.009	39.622	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	TYR	0	0.003	-0.022	40.318	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.003	0.011	42.378	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.036	0.020	42.211	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.008	0.003	45.483	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.018	-0.011	47.504	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.010	0.000	48.470	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	CYS	0	-0.023	0.010	48.546	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.014	0.002	51.438	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	PHE	0	-0.047	-0.024	52.956	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	182	SER	0	0.002	0.008	53.688	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	183	ASN	0	0.034	0.017	55.445	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	TYR	0	0.000	0.010	58.138	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	185	PRO	0	0.034	0.025	59.600	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	ARG	1	1.005	0.972	57.390	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.926	-0.947	59.064	0.021	0.021	0.000	0.000	0.000	0.000
185	A	188	THR	0	-0.027	-0.022	59.325	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.799	0.926	54.591	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	190	LEU	0	0.070	0.013	51.227	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.007	0.008	52.530	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	TYR	0	-0.012	-0.020	53.880	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.007	0.018	49.156	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.966	0.998	47.904	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.949	0.972	49.104	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	196	PHE	0	0.032	0.011	49.229	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	197	TYR	0	0.033	0.015	40.863	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ASP	-1	-0.854	-0.915	45.833	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	ALA	0	-0.020	0.006	46.570	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.046	-0.021	45.511	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.038	-0.020	41.667	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	202	THR	0	-0.070	-0.038	41.905	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	203	PHE	0	-0.034	-0.020	38.973	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.955	0.978	45.119	0.015	0.015	0.000	0.000	0.000	0.000
202	A	205	ILE	0	0.008	0.011	48.503	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	SER	0	-0.043	-0.022	46.929	0.002	0.002	0.000	0.000	0.000	0.000
204	A	207	LEU	0	0.041	0.005	47.456	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	PRO	0	0.001	0.006	47.475	0.001	0.001	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.026	-0.012	44.163	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	PRO	0	0.011	0.002	46.161	0.003	0.003	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.077	0.050	48.140	0.003	0.003	0.000	0.000	0.000	0.000
209	A	212	MET	0	-0.014	0.004	43.826	0.002	0.002	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.069	-0.011	42.952	0.004	0.004	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.030	0.016	43.911	0.006	0.006	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.003	0.019	46.684	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	ARG	1	0.882	0.918	41.317	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.071	-0.025	43.495	0.006	0.006	0.000	0.000	0.000	0.000
215	A	218	PRO	0	0.034	0.007	45.543	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	219	THR	0	-0.078	-0.015	47.999	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.933	0.956	50.115	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.040	-0.009	51.555	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	222	PHE	0	0.022	0.009	49.252	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	SER	0	0.017	0.026	53.180	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	224	SER	0	0.004	-0.016	52.755	0.002	0.002	0.000	0.000	0.000	0.000
222	A	225	CYS	0	-0.065	-0.024	54.660	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.022	0.032	57.826	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.021	-0.018	61.082	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	228	ILE	0	0.012	0.003	63.424	0.001	0.001	0.000	0.000	0.000	0.000
226	A	229	GLU	-1	-0.771	-0.868	66.907	0.017	0.017	0.000	0.000	0.000	0.000
227	A	230	CYS	0	-0.042	-0.011	70.237	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.009	-0.010	71.898	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	232	ASP	-1	-0.845	-0.939	75.340	0.020	0.020	0.000	0.000	0.000	0.000
230	A	233	SER	0	0.021	-0.029	76.649	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.002	-0.007	75.251	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.871	-0.909	74.167	0.030	0.030	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.013	0.007	73.420	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	ILE	0	-0.031	-0.016	70.532	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	ASN	0	0.019	-0.001	69.629	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.017	0.026	68.644	0.002	0.002	0.000	0.000	0.000	0.000
237	A	240	THR	0	-0.008	-0.022	66.907	0.001	0.001	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.029	-0.017	65.238	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.015	-0.017	63.843	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.011	-0.002	63.268	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	ILE	0	-0.011	-0.001	60.360	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.008	0.009	58.902	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.960	0.977	58.069	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	247	TYR	0	0.083	0.047	57.511	0.002	0.002	0.000	0.000	0.000	0.000
245	A	248	VAL	0	-0.056	-0.023	55.339	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	SER	0	-0.076	-0.052	53.650	0.003	0.003	0.000	0.000	0.000	0.000
247	A	250	GLN	0	-0.021	-0.004	52.204	0.002	0.002	0.000	0.000	0.000	0.000
248	A	251	ARG	1	0.861	0.922	44.546	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.020	0.032	51.960	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	GLY	0	-0.055	-0.018	54.930	0.001	0.001	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.014	-0.017	56.082	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.005	0.010	59.816	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	ILE	0	0.006	-0.002	62.665	0.001	0.001	0.000	0.000	0.000	0.000
254	A	257	ASN	0	0.042	0.021	65.613	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	ALA	0	0.035	0.011	69.119	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	GLY	0	0.012	-0.003	70.942	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.826	0.900	73.608	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	261	ILE	0	-0.006	0.013	71.973	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.866	0.937	76.164	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.010	-0.003	78.059	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	LEU	0	0.002	-0.002	77.278	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	GLY	0	-0.032	-0.001	79.608	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.036	-0.015	82.216	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	267	PRO	0	0.032	0.005	84.351	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	ILE	0	-0.014	-0.008	84.366	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	ARG	1	0.873	0.952	83.948	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.069	0.028	85.866	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	GLY	0	-0.009	0.000	84.657	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	GLU	-1	-0.816	-0.911	79.592	0.026	0.026	0.000	0.000	0.000	0.000
270	A	273	ALA	0	-0.017	-0.018	79.348	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	274	PHE	0	0.031	0.041	76.790	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	HIS	0	0.003	0.000	79.818	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	THR	0	0.013	-0.006	76.487	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	277	GLY	0	0.017	0.030	76.466	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	CYS	0	-0.013	0.002	72.420	0.001	0.001	0.000	0.000	0.000	0.000
276	A	279	ILE	0	0.030	0.018	68.812	0.001	0.001	0.000	0.000	0.000	0.000
277	A	280	PRO	0	-0.018	-0.018	69.187	0.001	0.001	0.000	0.000	0.000	0.000
278	A	281	PHE	0	0.048	0.026	69.359	0.002	0.002	0.000	0.000	0.000	0.000
279	A	282	TYR	0	0.044	0.012	66.782	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	LYS	1	0.947	0.973	63.895	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	284	HIS	0	0.001	0.007	64.154	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	PHE	0	0.053	0.017	64.380	0.002	0.002	0.000	0.000	0.000	0.000
283	A	286	GLN	0	0.050	0.019	59.716	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	THR	0	-0.055	-0.039	59.754	0.001	0.001	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.030	0.031	59.616	0.003	0.003	0.000	0.000	0.000	0.000
286	A	289	VAL	0	0.000	-0.004	56.967	0.002	0.002	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.815	0.909	53.621	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	291	SER	0	-0.025	-0.002	54.996	0.004	0.004	0.000	0.000	0.000	0.000
289	A	292	CYS	0	-0.023	0.008	52.647	0.004	0.004	0.000	0.000	0.000	0.000
290	A	293	SER	0	-0.014	-0.014	50.041	0.002	0.002	0.000	0.000	0.000	0.000
291	A	294	GLN	0	-0.104	-0.066	44.592	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	295	GLY	0	0.092	0.060	48.293	0.003	0.003	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.027	0.021	50.673	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	297	VAL	0	-0.010	-0.004	49.890	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	298	ARG	1	0.920	0.951	43.451	-0.067	-0.067	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.008	0.000	49.053	0.005	0.005	0.000	0.000	0.000	0.000
297	A	300	GLY	0	0.089	0.052	50.012	0.000	0.000	0.000	0.000	0.000	0.000
298	A	301	ALA	0	-0.046	-0.037	53.409	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	302	ALA	0	0.059	0.017	55.320	0.001	0.001	0.000	0.000	0.000	0.000
300	A	303	THR	0	-0.005	0.008	58.906	0.000	0.000	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.027	0.001	61.355	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	PHE	0	-0.010	-0.012	63.601	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	306	TYR	0	-0.002	-0.011	67.862	0.001	0.001	0.000	0.000	0.000	0.000
304	A	307	PRO	0	0.045	0.035	71.463	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	308	MET	0	-0.012	-0.017	73.104	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	TRP	0	0.020	0.005	74.827	0.000	0.000	0.000	0.000	0.000	0.000
307	A	310	HIS	0	0.032	0.025	75.641	0.000	0.000	0.000	0.000	0.000	0.000
308	A	311	LEU	0	0.010	-0.007	77.678	0.000	0.000	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.792	-0.910	75.075	0.018	0.018	0.000	0.000	0.000	0.000
310	A	313	VAL	0	-0.014	0.004	72.801	0.000	0.000	0.000	0.000	0.000	0.000
311	A	314	GLU	-1	-0.877	-0.946	72.634	0.009	0.009	0.000	0.000	0.000	0.000
312	A	315	SER	0	-0.032	-0.024	72.324	0.000	0.000	0.000	0.000	0.000	0.000
313	A	316	LEU	0	-0.064	-0.029	69.942	0.001	0.001	0.000	0.000	0.000	0.000
314	A	317	LEU	0	0.020	-0.001	68.231	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	VAL	0	0.008	0.024	66.842	0.000	0.000	0.000	0.000	0.000	0.000
316	A	319	LEU	0	-0.042	-0.002	65.349	0.001	0.001	0.000	0.000	0.000	0.000
317	A	320	LYS	1	0.878	0.925	57.522	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	321	ASN	0	0.028	0.034	60.926	0.001	0.001	0.000	0.000	0.000	0.000
319	A	322	ASN	0	-0.036	-0.021	57.385	0.000	0.000	0.000	0.000	0.000	0.000
320	A	323	ARG	1	0.972	0.972	61.634	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	324	GLY	0	0.013	0.026	64.623	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	325	VAL	0	0.027	0.023	66.381	0.001	0.001	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.836	-0.930	62.295	0.029	0.029	0.000	0.000	0.000	0.000
324	A	327	GLY	0	-0.066	-0.030	66.276	0.001	0.001	0.000	0.000	0.000	0.000
325	A	328	ASN	0	-0.021	-0.023	68.468	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	329	ARG	1	0.811	0.914	63.533	-0.019	-0.019	0.000	0.000	0.000	0.000
327	A	330	VAL	0	-0.013	0.003	62.968	0.002	0.002	0.000	0.000	0.000	0.000
328	A	331	ARG	1	0.967	0.980	57.427	-0.028	-0.028	0.000	0.000	0.000	0.000
329	A	332	HIS	0	-0.116	-0.046	54.686	0.000	0.000	0.000	0.000	0.000	0.000
330	A	333	MET	0	0.030	0.025	57.900	0.003	0.003	0.000	0.000	0.000	0.000
331	A	334	ASP	-1	-0.830	-0.908	57.158	0.017	0.017	0.000	0.000	0.000	0.000
332	A	335	TYR	0	0.034	-0.004	60.392	0.002	0.002	0.000	0.000	0.000	0.000
333	A	336	GLY	0	0.015	0.021	63.758	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	337	VAL	0	-0.011	-0.007	65.857	0.001	0.001	0.000	0.000	0.000	0.000
335	A	338	GLN	0	-0.050	-0.036	69.232	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	339	ILE	0	-0.010	-0.017	70.788	0.000	0.000	0.000	0.000	0.000	0.000
337	A	340	ASN	0	0.027	0.005	73.928	0.000	0.000	0.000	0.000	0.000	0.000
338	A	341	LYS	1	1.040	1.005	76.591	0.001	0.001	0.000	0.000	0.000	0.000
339	A	342	LEU	0	0.017	0.028	78.848	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	343	MET	0	0.007	0.007	76.991	0.000	0.000	0.000	0.000	0.000	0.000
341	A	344	TYR	0	0.022	-0.021	71.622	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	345	THR	0	-0.059	-0.032	77.832	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.808	0.882	81.235	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	347	LEU	0	-0.020	0.001	74.929	0.000	0.000	0.000	0.000	0.000	0.000
345	A	348	LEU	0	-0.062	-0.037	77.730	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	349	LYS	1	0.885	0.944	80.761	0.000	0.000	0.000	0.000	0.000	0.000
347	A	350	GLY	0	-0.023	0.010	82.417	0.000	0.000	0.000	0.000	0.000	0.000
348	A	351	GLU	-1	-0.923	-0.960	83.422	0.001	0.001	0.000	0.000	0.000	0.000
349	A	352	ASP	-1	-0.857	-0.948	83.249	0.004	0.004	0.000	0.000	0.000	0.000
350	A	353	ILE	0	-0.048	-0.021	78.502	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	THR	0	-0.048	-0.035	82.474	0.000	0.000	0.000	0.000	0.000	0.000
352	A	355	LEU	0	-0.024	0.010	78.787	0.000	0.000	0.000	0.000	0.000	0.000
353	A	356	PHE	0	0.047	-0.001	81.454	0.000	0.000	0.000	0.000	0.000	0.000
354	A	357	SER	0	0.013	0.008	80.815	0.001	0.001	0.000	0.000	0.000	0.000
355	A	358	PRO	0	0.048	0.011	78.217	0.000	0.000	0.000	0.000	0.000	0.000
356	A	359	SER	0	-0.044	-0.017	81.508	0.000	0.000	0.000	0.000	0.000	0.000
357	A	360	ASP	-1	-0.920	-0.961	83.626	0.014	0.014	0.000	0.000	0.000	0.000
358	A	361	VAL	0	-0.055	-0.014	83.875	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	362	PRO	0	0.041	0.017	85.613	0.000	0.000	0.000	0.000	0.000	0.000
360	A	363	GLY	0	0.047	0.027	85.437	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	364	LEU	0	-0.017	0.002	82.283	0.000	0.000	0.000	0.000	0.000	0.000
362	A	365	TYR	0	-0.001	-0.016	74.161	0.000	0.000	0.000	0.000	0.000	0.000
363	A	366	ASP	-1	-0.860	-0.939	79.375	0.014	0.014	0.000	0.000	0.000	0.000
364	A	367	ALA	0	0.019	0.016	80.477	0.000	0.000	0.000	0.000	0.000	0.000
365	A	368	PHE	0	-0.058	-0.025	74.971	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	369	PHE	0	-0.036	-0.028	73.232	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	370	ALA	0	-0.001	-0.003	77.470	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	371	ASP	-1	-0.826	-0.918	79.883	0.006	0.006	0.000	0.000	0.000	0.000
369	A	372	GLN	0	0.030	0.002	78.930	0.000	0.000	0.000	0.000	0.000	0.000
370	A	373	GLU	-1	-0.910	-0.944	82.793	0.003	0.003	0.000	0.000	0.000	0.000
371	A	374	GLU	-1	-0.763	-0.844	85.983	0.008	0.008	0.000	0.000	0.000	0.000
372	A	375	PHE	0	-0.034	-0.018	81.264	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	GLU	-1	-0.929	-0.959	84.894	0.003	0.003	0.000	0.000	0.000	0.000
374	A	377	ARG	1	0.792	0.871	86.801	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	378	LEU	0	-0.052	-0.030	86.522	0.000	0.000	0.000	0.000	0.000	0.000
376	A	379	TYR	0	-0.009	-0.015	82.670	0.000	0.000	0.000	0.000	0.000	0.000
377	A	380	THR	0	-0.021	-0.023	87.165	0.000	0.000	0.000	0.000	0.000	0.000
378	A	381	LYS	1	0.939	0.976	90.028	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	382	TYR	0	-0.013	-0.043	87.535	0.000	0.000	0.000	0.000	0.000	0.000
380	A	383	GLU	-1	-0.819	-0.884	86.941	0.005	0.005	0.000	0.000	0.000	0.000
381	A	384	LYS	1	0.833	0.912	90.191	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	385	ASP	-1	-0.804	-0.861	93.225	0.009	0.009	0.000	0.000	0.000	0.000
383	A	386	ASP	-1	-0.873	-0.926	93.130	0.007	0.007	0.000	0.000	0.000	0.000
384	A	387	SER	0	-0.127	-0.078	94.195	0.000	0.000	0.000	0.000	0.000	0.000
385	A	388	ILE	0	-0.032	0.004	88.668	0.001	0.001	0.000	0.000	0.000	0.000
386	A	389	ARG	1	0.882	0.922	83.040	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	390	LYS	1	0.816	0.891	85.699	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	391	GLN	0	-0.021	-0.015	81.234	0.000	0.000	0.000	0.000	0.000	0.000
389	A	392	ARG	1	0.897	0.965	83.910	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	393	VAL	0	0.076	0.052	79.078	0.000	0.000	0.000	0.000	0.000	0.000
391	A	394	LYS	1	0.979	0.992	80.715	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	395	ALA	0	0.045	0.024	79.298	0.000	0.000	0.000	0.000	0.000	0.000
393	A	396	VAL	0	0.031	-0.001	76.639	0.000	0.000	0.000	0.000	0.000	0.000
394	A	397	GLU	-1	-0.923	-0.952	75.704	0.003	0.003	0.000	0.000	0.000	0.000
395	A	398	LEU	0	0.033	0.025	74.807	0.000	0.000	0.000	0.000	0.000	0.000
396	A	399	PHE	0	-0.002	-0.018	72.579	0.000	0.000	0.000	0.000	0.000	0.000
397	A	400	SER	0	-0.026	-0.030	71.353	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	401	LEU	0	0.000	0.017	70.157	0.000	0.000	0.000	0.000	0.000	0.000
399	A	402	MET	0	0.010	0.011	68.372	0.001	0.001	0.000	0.000	0.000	0.000
400	A	403	MET	0	-0.017	-0.007	66.428	0.001	0.001	0.000	0.000	0.000	0.000
401	A	404	GLN	0	-0.059	-0.028	65.491	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	405	GLU	-1	-0.843	-0.932	64.513	0.009	0.009	0.000	0.000	0.000	0.000
403	A	406	ARG	1	0.794	0.890	61.182	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	407	ALA	0	-0.024	-0.018	61.100	0.000	0.000	0.000	0.000	0.000	0.000
405	A	408	SER	0	-0.080	-0.027	59.879	0.000	0.000	0.000	0.000	0.000	0.000
406	A	409	THR	0	-0.020	-0.009	58.279	0.001	0.001	0.000	0.000	0.000	0.000
407	A	410	GLY	0	0.025	0.019	57.069	0.001	0.001	0.000	0.000	0.000	0.000
408	A	411	ARG	1	0.839	0.905	52.697	-0.015	-0.015	0.000	0.000	0.000	0.000
409	A	412	ILE	0	0.015	0.025	59.400	0.002	0.002	0.000	0.000	0.000	0.000
410	A	413	TYR	0	-0.025	-0.029	57.510	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	414	ILE	0	-0.007	0.015	63.788	0.001	0.001	0.000	0.000	0.000	0.000
412	A	415	GLN	0	0.021	-0.007	66.139	0.001	0.001	0.000	0.000	0.000	0.000
413	A	416	ASN	0	0.002	-0.004	68.437	0.001	0.001	0.000	0.000	0.000	0.000
414	A	417	VAL	0	0.035	0.006	71.319	0.000	0.000	0.000	0.000	0.000	0.000
415	A	418	ASP	-1	-0.701	-0.801	73.095	0.003	0.003	0.000	0.000	0.000	0.000
416	A	419	HIS	0	-0.068	-0.039	71.231	0.000	0.000	0.000	0.000	0.000	0.000
417	A	420	CYS	0	-0.085	-0.037	69.693	0.000	0.000	0.000	0.000	0.000	0.000
418	A	421	ASN	0	-0.010	-0.014	71.693	0.001	0.001	0.000	0.000	0.000	0.000
419	A	422	THR	0	-0.033	0.000	74.974	0.000	0.000	0.000	0.000	0.000	0.000
420	A	423	HIS	0	-0.021	0.030	69.757	0.000	0.000	0.000	0.000	0.000	0.000
421	A	424	SER	0	-0.008	-0.013	71.359	0.001	0.001	0.000	0.000	0.000	0.000
422	A	425	PRO	0	0.044	0.045	68.737	0.000	0.000	0.000	0.000	0.000	0.000
423	A	426	PHE	0	-0.007	-0.008	68.937	0.001	0.001	0.000	0.000	0.000	0.000
424	A	427	ASP	-1	-0.784	-0.889	74.209	0.008	0.008	0.000	0.000	0.000	0.000
425	A	428	PRO	0	-0.012	0.001	77.373	0.001	0.001	0.000	0.000	0.000	0.000
426	A	429	ALA	0	-0.006	-0.008	78.340	0.001	0.001	0.000	0.000	0.000	0.000
427	A	430	ILE	0	-0.087	-0.032	78.745	0.001	0.001	0.000	0.000	0.000	0.000
428	A	431	ALA	0	-0.013	-0.017	74.357	0.001	0.001	0.000	0.000	0.000	0.000
429	A	432	PRO	0	-0.008	0.011	74.701	0.000	0.000	0.000	0.000	0.000	0.000
430	A	433	VAL	0	0.000	0.000	69.312	0.001	0.001	0.000	0.000	0.000	0.000
431	A	434	ARG	1	0.921	0.957	71.434	-0.016	-0.016	0.000	0.000	0.000	0.000
432	A	435	GLN	0	-0.044	-0.031	65.738	0.001	0.001	0.000	0.000	0.000	0.000
433	A	436	SER	0	0.000	0.004	63.646	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	437	ASN	0	0.044	-0.001	58.257	0.001	0.001	0.000	0.000	0.000	0.000
435	A	438	LEU	0	-0.020	-0.017	54.274	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	439	CYS	0	-0.041	-0.027	55.177	0.000	0.000	0.000	0.000	0.000	0.000
437	A	440	LEU	0	0.002	0.019	57.782	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	441	GLU	-1	-0.773	-0.879	57.125	0.012	0.012	0.000	0.000	0.000	0.000
439	A	442	ILE	0	-0.026	-0.019	59.085	0.000	0.000	0.000	0.000	0.000	0.000
440	A	443	ALA	0	-0.012	-0.016	62.407	0.000	0.000	0.000	0.000	0.000	0.000
441	A	444	LEU	0	-0.018	-0.005	63.798	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	445	PRO	0	-0.012	0.016	67.938	0.000	0.000	0.000	0.000	0.000	0.000
443	A	446	THR	0	-0.026	-0.006	68.439	0.001	0.001	0.000	0.000	0.000	0.000
444	A	447	LYS	1	0.926	0.957	71.132	-0.021	-0.021	0.000	0.000	0.000	0.000
445	A	448	PRO	0	-0.023	-0.004	72.402	0.001	0.001	0.000	0.000	0.000	0.000
446	A	449	LEU	0	-0.029	0.004	68.935	0.000	0.000	0.000	0.000	0.000	0.000
447	A	450	ASN	0	-0.025	-0.023	73.211	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	451	ASP	-1	-0.836	-0.938	72.605	0.035	0.035	0.000	0.000	0.000	0.000
449	A	452	VAL	0	-0.008	-0.022	66.257	0.000	0.000	0.000	0.000	0.000	0.000
450	A	453	ASN	0	-0.061	-0.038	68.124	0.001	0.001	0.000	0.000	0.000	0.000
451	A	454	ASP	-1	-0.799	-0.888	70.442	0.027	0.027	0.000	0.000	0.000	0.000
452	A	455	GLU	-1	-0.917	-0.962	71.888	0.032	0.032	0.000	0.000	0.000	0.000
453	A	456	ASN	0	-0.067	-0.038	73.802	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	457	GLY	0	-0.022	0.000	72.541	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	458	GLU	-1	-0.905	-0.955	69.916	0.020	0.020	0.000	0.000	0.000	0.000
456	A	459	ILE	0	-0.038	-0.016	64.437	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	460	ALA	0	0.071	0.032	65.370	0.000	0.000	0.000	0.000	0.000	0.000
458	A	461	LEU	0	-0.009	-0.009	60.455	0.001	0.001	0.000	0.000	0.000	0.000
459	A	462	CYS	0	-0.010	0.015	59.506	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	463	THR	0	0.020	0.033	55.625	0.003	0.003	0.000	0.000	0.000	0.000
461	A	464	LEU	0	-0.002	-0.010	53.985	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	465	SER	0	0.019	-0.014	52.483	0.002	0.002	0.000	0.000	0.000	0.000
463	A	466	ALA	0	-0.025	0.017	51.012	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	467	PHE	0	0.071	0.039	51.558	0.000	0.000	0.000	0.000	0.000	0.000
465	A	468	ASN	0	0.003	0.001	45.707	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	469	LEU	0	0.052	0.011	50.045	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	470	GLY	0	-0.052	-0.030	48.211	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	471	ALA	0	-0.030	-0.014	46.785	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	472	ILE	0	-0.028	0.004	48.280	0.000	0.000	0.000	0.000	0.000	0.000
470	A	473	ASN	0	-0.056	-0.043	49.832	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	474	ASN	0	-0.032	-0.025	52.973	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	475	LEU	0	0.017	-0.004	56.608	0.001	0.001	0.000	0.000	0.000	0.000
473	A	476	ASP	-1	-0.772	-0.854	58.932	-0.013	-0.013	0.000	0.000	0.000	0.000
474	A	477	GLU	-1	-0.804	-0.894	52.671	-0.020	-0.020	0.000	0.000	0.000	0.000
475	A	478	LEU	0	-0.070	-0.049	55.995	0.002	0.002	0.000	0.000	0.000	0.000
476	A	479	GLU	-1	-0.848	-0.895	58.032	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	480	GLU	-1	-0.909	-0.973	56.121	-0.007	-0.007	0.000	0.000	0.000	0.000
478	A	481	LEU	0	-0.034	-0.029	52.141	0.003	0.003	0.000	0.000	0.000	0.000
479	A	482	ALA	0	0.035	0.020	55.796	0.003	0.003	0.000	0.000	0.000	0.000
480	A	483	ILE	0	0.001	0.005	58.896	0.003	0.003	0.000	0.000	0.000	0.000
481	A	484	LEU	0	-0.055	-0.026	53.347	0.002	0.002	0.000	0.000	0.000	0.000
482	A	485	ALA	0	0.003	-0.005	55.043	0.003	0.003	0.000	0.000	0.000	0.000
483	A	486	VAL	0	0.010	0.005	55.959	0.002	0.002	0.000	0.000	0.000	0.000
484	A	487	ARG	1	0.854	0.916	58.470	-0.012	-0.012	0.000	0.000	0.000	0.000
485	A	488	ALA	0	-0.002	0.014	53.817	0.002	0.002	0.000	0.000	0.000	0.000
486	A	489	LEU	0	-0.044	-0.038	54.138	0.003	0.003	0.000	0.000	0.000	0.000
487	A	490	ASP	-1	-0.734	-0.865	57.143	0.023	0.023	0.000	0.000	0.000	0.000
488	A	491	ALA	0	0.037	0.026	57.250	0.001	0.001	0.000	0.000	0.000	0.000
489	A	492	LEU	0	-0.023	-0.015	53.801	0.003	0.003	0.000	0.000	0.000	0.000
490	A	493	LEU	0	-0.052	-0.008	57.002	0.002	0.002	0.000	0.000	0.000	0.000
491	A	494	ASP	-1	-0.827	-0.898	60.308	0.030	0.030	0.000	0.000	0.000	0.000
492	A	495	TYR	0	-0.103	-0.053	52.041	0.002	0.002	0.000	0.000	0.000	0.000
493	A	496	GLN	0	-0.057	-0.040	56.172	0.004	0.004	0.000	0.000	0.000	0.000
494	A	497	ASP	-1	-0.895	-0.950	56.698	0.052	0.052	0.000	0.000	0.000	0.000
495	A	498	TYR	0	-0.086	-0.081	58.537	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	499	PRO	0	-0.052	-0.016	58.854	0.001	0.001	0.000	0.000	0.000	0.000
497	A	500	ILE	0	-0.028	-0.008	61.520	0.000	0.000	0.000	0.000	0.000	0.000
498	A	501	PRO	0	0.102	0.045	64.832	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	502	ALA	0	0.075	0.032	67.778	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	503	ALA	0	-0.040	-0.011	63.723	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	504	LYS	1	0.989	0.997	64.742	-0.037	-0.037	0.000	0.000	0.000	0.000
502	A	505	ARG	1	0.909	0.966	66.006	-0.025	-0.025	0.000	0.000	0.000	0.000
503	A	506	GLY	0	0.050	0.043	67.612	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	507	ALA	0	-0.032	-0.018	63.539	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	508	MET	0	-0.018	-0.020	63.715	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	509	GLY	0	0.022	0.030	67.601	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	510	ARG	1	0.802	0.868	68.328	-0.019	-0.019	0.000	0.000	0.000	0.000
508	A	511	ARG	1	0.792	0.898	63.353	-0.026	-0.026	0.000	0.000	0.000	0.000
509	A	512	THR	0	-0.017	0.002	63.942	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	513	LEU	0	0.009	0.007	59.586	0.002	0.002	0.000	0.000	0.000	0.000
511	A	514	GLY	0	0.032	-0.011	59.227	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	515	ILE	0	-0.062	-0.024	55.877	0.001	0.001	0.000	0.000	0.000	0.000
513	A	516	GLY	0	0.043	0.001	55.620	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	517	VAL	0	-0.021	-0.014	53.587	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	518	ILE	0	-0.031	-0.015	46.710	0.001	0.001	0.000	0.000	0.000	0.000
516	A	519	ASN	0	-0.001	-0.017	45.857	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	520	PHE	0	0.008	0.029	49.273	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	521	ALA	0	0.045	0.021	49.636	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	522	TYR	0	-0.023	-0.002	45.790	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	523	TYR	0	-0.021	-0.033	49.066	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	524	LEU	0	0.013	-0.003	52.042	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	525	ALA	0	0.016	0.020	49.745	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	526	LYS	1	0.936	0.968	48.573	0.037	0.037	0.000	0.000	0.000	0.000
524	A	527	HIS	0	-0.079	-0.023	51.349	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	528	GLY	0	-0.024	-0.017	53.979	0.001	0.001	0.000	0.000	0.000	0.000
526	A	529	LYS	1	0.838	0.928	55.454	0.033	0.033	0.000	0.000	0.000	0.000
527	A	530	ARG	1	0.914	0.958	52.873	0.041	0.041	0.000	0.000	0.000	0.000
528	A	531	TYR	0	-0.046	-0.066	53.144	0.001	0.001	0.000	0.000	0.000	0.000
529	A	532	SER	0	-0.091	-0.082	58.094	0.002	0.002	0.000	0.000	0.000	0.000
530	A	533	ASP	-1	-0.811	-0.860	60.254	-0.029	-0.029	0.000	0.000	0.000	0.000
531	A	534	GLY	0	0.014	0.018	62.697	0.000	0.000	0.000	0.000	0.000	0.000
532	A	535	SER	0	-0.068	-0.080	60.565	0.000	0.000	0.000	0.000	0.000	0.000
533	A	536	ALA	0	0.020	0.005	59.092	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	537	ASN	0	-0.013	-0.009	61.116	0.001	0.001	0.000	0.000	0.000	0.000
535	A	538	ASN	0	0.058	0.017	64.479	0.002	0.002	0.000	0.000	0.000	0.000
536	A	539	LEU	0	0.011	0.017	57.491	0.001	0.001	0.000	0.000	0.000	0.000
537	A	540	THR	0	0.019	0.005	60.671	0.001	0.001	0.000	0.000	0.000	0.000
538	A	541	HIS	0	0.099	0.056	61.775	0.003	0.003	0.000	0.000	0.000	0.000
539	A	542	LYS	1	0.953	0.981	62.586	0.023	0.023	0.000	0.000	0.000	0.000
540	A	543	THR	0	-0.030	-0.019	57.860	0.000	0.000	0.000	0.000	0.000	0.000
541	A	544	PHE	0	0.004	-0.019	57.823	0.001	0.001	0.000	0.000	0.000	0.000
542	A	545	GLU	-1	-0.770	-0.859	62.534	-0.009	-0.009	0.000	0.000	0.000	0.000
543	A	546	ALA	0	0.018	0.003	61.500	0.001	0.001	0.000	0.000	0.000	0.000
544	A	547	ILE	0	-0.022	-0.009	57.812	0.001	0.001	0.000	0.000	0.000	0.000
545	A	548	GLN	0	0.029	0.027	61.328	0.001	0.001	0.000	0.000	0.000	0.000
546	A	549	TYR	0	-0.002	0.005	64.479	0.002	0.002	0.000	0.000	0.000	0.000
547	A	550	TYR	0	-0.008	-0.038	61.793	0.002	0.002	0.000	0.000	0.000	0.000
548	A	551	LEU	0	-0.039	-0.015	59.291	0.002	0.002	0.000	0.000	0.000	0.000
549	A	552	LEU	0	-0.006	0.007	63.067	0.002	0.002	0.000	0.000	0.000	0.000
550	A	553	LYS	1	0.893	0.948	65.729	0.003	0.003	0.000	0.000	0.000	0.000
551	A	554	ALA	0	-0.010	-0.002	62.250	0.001	0.001	0.000	0.000	0.000	0.000
552	A	555	SER	0	0.025	0.002	64.253	0.002	0.002	0.000	0.000	0.000	0.000
553	A	556	ASN	0	-0.044	-0.011	65.874	0.000	0.000	0.000	0.000	0.000	0.000
554	A	557	GLU	-1	-0.915	-0.973	66.083	0.005	0.005	0.000	0.000	0.000	0.000
555	A	558	LEU	0	-0.037	-0.010	62.867	0.001	0.001	0.000	0.000	0.000	0.000
556	A	559	ALA	0	-0.005	-0.004	66.456	0.002	0.002	0.000	0.000	0.000	0.000
557	A	560	LYS	1	0.855	0.949	69.852	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	561	GLU	-1	-0.874	-0.917	64.675	0.016	0.016	0.000	0.000	0.000	0.000
559	A	562	GLN	0	-0.069	-0.047	63.229	0.002	0.002	0.000	0.000	0.000	0.000
560	A	563	GLY	0	0.003	0.021	68.981	0.001	0.001	0.000	0.000	0.000	0.000
561	A	564	ALA	0	-0.004	-0.009	70.033	0.000	0.000	0.000	0.000	0.000	0.000
562	A	565	CYS	0	-0.062	-0.007	69.136	0.001	0.001	0.000	0.000	0.000	0.000
563	A	566	PRO	0	0.002	-0.004	70.602	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	567	TRP	0	-0.026	-0.013	72.301	0.000	0.000	0.000	0.000	0.000	0.000
565	A	568	PHE	0	0.068	0.039	72.543	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	569	ASN	0	-0.001	-0.001	74.492	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	570	GLU	-1	-0.886	-0.938	75.550	0.015	0.015	0.000	0.000	0.000	0.000
568	A	571	THR	0	-0.042	-0.031	72.427	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	572	THR	0	-0.036	-0.045	74.802	0.000	0.000	0.000	0.000	0.000	0.000
570	A	573	TYR	0	0.047	-0.014	68.976	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	574	ALA	0	-0.035	0.000	75.256	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	575	LYS	1	0.843	0.917	77.729	-0.008	-0.008	0.000	0.000	0.000	0.000
573	A	576	GLY	0	-0.030	-0.014	78.514	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	577	ILE	0	-0.038	0.006	76.652	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	578	LEU	0	0.026	0.003	72.785	0.001	0.001	0.000	0.000	0.000	0.000
576	A	579	PRO	0	0.043	0.024	69.675	0.000	0.000	0.000	0.000	0.000	0.000
577	A	580	ILE	0	-0.026	-0.031	71.636	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	581	ASP	-1	-0.771	-0.848	73.738	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	582	THR	0	-0.066	-0.063	74.226	0.000	0.000	0.000	0.000	0.000	0.000
580	A	583	TYR	0	-0.093	-0.041	72.146	0.001	0.001	0.000	0.000	0.000	0.000
581	A	584	LYS	1	0.806	0.873	72.880	0.004	0.004	0.000	0.000	0.000	0.000
582	A	585	LYS	1	1.000	0.990	74.186	0.003	0.003	0.000	0.000	0.000	0.000
583	A	586	ASP	-1	-0.859	-0.918	74.407	-0.007	-0.007	0.000	0.000	0.000	0.000
584	A	587	LEU	0	-0.020	-0.012	69.261	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	588	ASP	-1	-0.833	-0.890	72.247	-0.010	-0.010	0.000	0.000	0.000	0.000
586	A	589	THR	0	-0.131	-0.060	74.451	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	590	ILE	0	-0.038	-0.011	68.262	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	591	ALA	0	-0.011	-0.003	68.408	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	592	ASN	0	-0.013	-0.003	70.277	0.000	0.000	0.000	0.000	0.000	0.000
590	A	593	GLU	-1	-0.831	-0.896	66.824	-0.020	-0.020	0.000	0.000	0.000	0.000
591	A	594	PRO	0	-0.029	0.000	69.978	0.001	0.001	0.000	0.000	0.000	0.000
592	A	595	LEU	0	-0.026	-0.017	70.117	0.000	0.000	0.000	0.000	0.000	0.000
593	A	596	HIS	1	0.764	0.850	67.253	0.016	0.016	0.000	0.000	0.000	0.000
594	A	597	TYR	0	-0.035	-0.016	63.810	0.000	0.000	0.000	0.000	0.000	0.000
595	A	598	ASP	-1	-0.858	-0.938	70.171	-0.005	-0.005	0.000	0.000	0.000	0.000
596	A	599	TRP	0	0.000	-0.045	68.170	0.002	0.002	0.000	0.000	0.000	0.000
597	A	600	GLU	-1	-0.836	-0.912	73.823	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	601	ALA	0	0.012	0.020	74.773	0.001	0.001	0.000	0.000	0.000	0.000
599	A	602	LEU	0	-0.041	-0.024	69.822	0.001	0.001	0.000	0.000	0.000	0.000
600	A	603	ARG	1	0.738	0.841	73.816	0.002	0.002	0.000	0.000	0.000	0.000
601	A	604	GLU	-1	-0.923	-0.961	76.520	0.002	0.002	0.000	0.000	0.000	0.000
602	A	605	SER	0	-0.065	-0.059	73.120	0.001	0.001	0.000	0.000	0.000	0.000
603	A	606	ILE	0	0.021	0.008	71.129	0.001	0.001	0.000	0.000	0.000	0.000
604	A	607	LYS	1	0.933	0.970	74.787	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	608	THR	0	-0.072	-0.021	78.125	0.001	0.001	0.000	0.000	0.000	0.000
606	A	609	HIS	0	-0.066	-0.042	74.013	0.001	0.001	0.000	0.000	0.000	0.000
607	A	610	GLY	0	0.025	0.025	74.101	0.001	0.001	0.000	0.000	0.000	0.000
608	A	611	LEU	0	-0.008	-0.011	68.705	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	612	ARG	1	0.869	0.936	65.249	-0.019	-0.019	0.000	0.000	0.000	0.000
610	A	613	ASN	0	-0.029	-0.031	63.638	0.000	0.000	0.000	0.000	0.000	0.000
611	A	614	SER	0	-0.011	-0.012	66.820	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	615	THR	0	-0.040	-0.025	64.072	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	616	LEU	0	0.006	0.003	62.476	0.001	0.001	0.000	0.000	0.000	0.000
614	A	617	SER	0	0.009	0.020	60.855	0.000	0.000	0.000	0.000	0.000	0.000
615	A	618	ALA	0	-0.011	-0.023	59.600	0.001	0.001	0.000	0.000	0.000	0.000
616	A	619	LEU	0	-0.029	0.004	57.265	0.000	0.000	0.000	0.000	0.000	0.000
617	A	620	MET	0	0.027	0.032	52.972	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	621	PRO	0	-0.014	-0.005	51.676	-0.003	-0.003	0.000	0.000	0.000	0.000
619	A	622	SER	0	-0.010	-0.032	47.627	0.002	0.002	0.000	0.000	0.000	0.000
620	A	623	GLU	-1	-0.904	-0.969	43.540	0.004	0.004	0.000	0.000	0.000	0.000
621	A	624	THR	0	-0.044	-0.026	41.676	0.000	0.000	0.000	0.000	0.000	0.000
622	A	625	SER	0	0.070	0.025	42.447	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	626	SER	0	0.059	0.039	44.030	0.000	0.000	0.000	0.000	0.000	0.000
624	A	627	GLN	0	0.011	0.015	38.458	0.001	0.001	0.000	0.000	0.000	0.000
625	A	628	ILE	0	-0.031	-0.016	38.987	-0.004	-0.004	0.000	0.000	0.000	0.000
626	A	629	SER	0	0.013	0.008	39.660	-0.003	-0.003	0.000	0.000	0.000	0.000
627	A	630	ASN	0	-0.083	-0.029	38.749	-0.002	-0.002	0.000	0.000	0.000	0.000
628	A	631	ALA	0	0.000	0.003	40.829	-0.004	-0.004	0.000	0.000	0.000	0.000
629	A	632	THR	0	0.040	0.001	44.490	0.001	0.001	0.000	0.000	0.000	0.000
630	A	633	ASN	0	-0.023	-0.010	45.063	0.004	0.004	0.000	0.000	0.000	0.000
631	A	634	GLY	0	0.046	0.037	48.180	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	635	ILE	0	0.057	-0.002	51.530	-0.003	-0.003	0.000	0.000	0.000	0.000
633	A	636	GLU	-1	-0.840	-0.861	50.967	-0.011	-0.011	0.000	0.000	0.000	0.000
634	A	637	PRO	0	0.036	0.032	50.854	-0.002	-0.002	0.000	0.000	0.000	0.000
635	A	638	PRO	0	-0.027	-0.006	46.033	0.002	0.002	0.000	0.000	0.000	0.000
636	A	639	ARG	1	0.981	0.985	45.876	0.008	0.008	0.000	0.000	0.000	0.000
637	A	640	GLY	0	0.027	0.005	44.157	-0.002	-0.002	0.000	0.000	0.000	0.000
638	A	641	TYR	0	0.026	0.002	41.470	0.001	0.001	0.000	0.000	0.000	0.000
639	A	642	VAL	0	-0.019	-0.007	36.065	-0.002	-0.002	0.000	0.000	0.000	0.000
640	A	643	SER	0	-0.017	-0.005	38.911	0.006	0.006	0.000	0.000	0.000	0.000
641	A	644	ILE	0	-0.003	-0.009	35.773	-0.003	-0.003	0.000	0.000	0.000	0.000
642	A	645	LYS	1	0.899	0.965	36.196	0.009	0.009	0.000	0.000	0.000	0.000
643	A	646	ALA	0	0.025	0.017	34.721	-0.004	-0.004	0.000	0.000	0.000	0.000
644	A	647	SER	0	-0.081	-0.058	31.467	0.010	0.010	0.000	0.000	0.000	0.000
645	A	648	LYS	1	0.961	0.977	30.430	-0.073	-0.073	0.000	0.000	0.000	0.000
646	A	649	ASP	-1	-0.791	-0.894	27.454	0.089	0.089	0.000	0.000	0.000	0.000
647	A	650	GLY	0	-0.009	-0.004	27.093	-0.013	-0.013	0.000	0.000	0.000	0.000
648	A	651	ILE	0	-0.048	-0.024	28.976	0.004	0.004	0.000	0.000	0.000	0.000
649	A	652	LEU	0	-0.013	0.005	30.568	-0.009	-0.009	0.000	0.000	0.000	0.000
650	A	653	ARG	1	0.958	0.974	29.659	0.068	0.068	0.000	0.000	0.000	0.000
651	A	654	GLN	0	-0.013	-0.007	33.846	0.004	0.004	0.000	0.000	0.000	0.000
652	A	655	VAL	0	-0.060	-0.025	35.383	0.002	0.002	0.000	0.000	0.000	0.000
653	A	656	VAL	0	0.006	0.003	38.128	0.002	0.002	0.000	0.000	0.000	0.000
654	A	657	PRO	0	0.019	0.020	40.850	-0.007	-0.007	0.000	0.000	0.000	0.000
655	A	658	ASP	-1	-0.783	-0.913	40.968	-0.069	-0.069	0.000	0.000	0.000	0.000
656	A	659	TYR	0	0.036	0.018	39.584	0.003	0.003	0.000	0.000	0.000	0.000
657	A	660	GLU	-1	-0.908	-0.966	39.063	-0.105	-0.105	0.000	0.000	0.000	0.000
658	A	661	HIS	1	0.849	0.925	41.119	0.084	0.084	0.000	0.000	0.000	0.000
659	A	662	LEU	0	0.024	0.021	44.642	0.003	0.003	0.000	0.000	0.000	0.000
660	A	663	HIS	1	0.839	0.936	43.560	0.082	0.082	0.000	0.000	0.000	0.000
661	A	664	ASP	-1	-0.856	-0.923	45.729	-0.065	-0.065	0.000	0.000	0.000	0.000
662	A	665	ALA	0	-0.056	-0.020	49.075	0.003	0.003	0.000	0.000	0.000	0.000
663	A	666	TYR	0	-0.050	-0.050	44.918	0.006	0.006	0.000	0.000	0.000	0.000
664	A	667	GLU	-1	-0.736	-0.850	49.843	-0.031	-0.031	0.000	0.000	0.000	0.000
665	A	668	LEU	0	-0.068	-0.024	46.116	0.003	0.003	0.000	0.000	0.000	0.000
666	A	669	LEU	0	0.003	-0.002	50.081	0.001	0.001	0.000	0.000	0.000	0.000
667	A	670	TRP	0	-0.030	-0.041	49.734	0.001	0.001	0.000	0.000	0.000	0.000
668	A	671	GLU	-1	-0.924	-0.972	50.109	-0.044	-0.044	0.000	0.000	0.000	0.000
669	A	672	MET	0	-0.029	0.008	54.000	0.000	0.000	0.000	0.000	0.000	0.000
670	A	673	PRO	0	-0.048	-0.028	57.079	0.001	0.001	0.000	0.000	0.000	0.000
671	A	674	GLY	0	0.011	0.001	60.111	0.001	0.001	0.000	0.000	0.000	0.000
672	A	675	ASN	0	-0.022	-0.025	60.178	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	676	ASP	-1	-0.924	-0.954	62.141	-0.014	-0.014	0.000	0.000	0.000	0.000
674	A	677	GLY	0	0.037	0.022	62.224	0.001	0.001	0.000	0.000	0.000	0.000
675	A	678	TYR	0	-0.004	-0.043	56.476	0.001	0.001	0.000	0.000	0.000	0.000
676	A	679	LEU	0	-0.012	-0.013	60.757	0.001	0.001	0.000	0.000	0.000	0.000
677	A	680	GLN	0	0.021	0.016	63.769	0.001	0.001	0.000	0.000	0.000	0.000
678	A	681	LEU	0	-0.017	0.004	58.971	0.001	0.001	0.000	0.000	0.000	0.000
679	A	682	VAL	0	0.026	0.008	60.489	0.001	0.001	0.000	0.000	0.000	0.000
680	A	683	GLY	0	-0.012	-0.008	62.834	0.001	0.001	0.000	0.000	0.000	0.000
681	A	684	ILE	0	-0.031	-0.020	64.835	0.001	0.001	0.000	0.000	0.000	0.000
682	A	685	MET	0	-0.037	-0.007	58.415	0.001	0.001	0.000	0.000	0.000	0.000
683	A	686	GLN	0	-0.025	-0.017	63.754	0.002	0.002	0.000	0.000	0.000	0.000
684	A	687	LYS	1	0.861	0.933	66.179	0.010	0.010	0.000	0.000	0.000	0.000
685	A	688	PHE	0	-0.003	-0.018	65.274	0.001	0.001	0.000	0.000	0.000	0.000
686	A	689	ILE	0	-0.042	-0.002	61.192	0.001	0.001	0.000	0.000	0.000	0.000
687	A	690	ASP	-1	-0.717	-0.831	64.974	0.006	0.006	0.000	0.000	0.000	0.000
688	A	691	GLN	0	0.013	0.004	62.336	0.001	0.001	0.000	0.000	0.000	0.000
689	A	692	SER	0	-0.005	-0.007	63.323	-0.002	-0.002	0.000	0.000	0.000	0.000
690	A	693	ILE	0	0.008	-0.008	59.195	0.000	0.000	0.000	0.000	0.000	0.000
691	A	694	SER	0	0.000	-0.006	56.476	0.001	0.001	0.000	0.000	0.000	0.000
692	A	695	ALA	0	0.002	0.008	57.285	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	696	ASN	0	0.000	0.003	54.779	0.002	0.002	0.000	0.000	0.000	0.000
694	A	697	THR	0	0.024	0.017	58.175	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	698	ASN	0	0.018	0.000	55.307	0.002	0.002	0.000	0.000	0.000	0.000
696	A	699	TYR	0	-0.041	-0.060	57.481	-0.001	-0.001	0.000	0.000	0.000	0.000
697	A	700	ASP	-1	-0.782	-0.893	54.937	-0.022	-0.022	0.000	0.000	0.000	0.000
698	A	701	PRO	0	0.017	0.000	56.157	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	702	SER	0	-0.031	-0.009	55.812	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	703	ARG	1	0.938	0.990	56.118	0.026	0.026	0.000	0.000	0.000	0.000
701	A	704	PHE	0	-0.012	-0.013	60.362	0.001	0.001	0.000	0.000	0.000	0.000
702	A	705	PRO	0	0.051	0.020	62.848	0.000	0.000	0.000	0.000	0.000	0.000
703	A	706	SER	0	-0.041	-0.035	63.874	0.001	0.001	0.000	0.000	0.000	0.000
704	A	707	GLY	0	0.006	0.018	60.595	0.001	0.001	0.000	0.000	0.000	0.000
705	A	708	LYS	1	0.909	0.960	61.073	0.010	0.010	0.000	0.000	0.000	0.000
706	A	709	VAL	0	0.023	0.012	61.111	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	710	PRO	0	-0.013	0.011	64.105	0.002	0.002	0.000	0.000	0.000	0.000
708	A	711	MET	0	0.064	0.026	67.781	0.000	0.000	0.000	0.000	0.000	0.000
709	A	712	GLN	0	0.019	0.011	69.554	0.001	0.001	0.000	0.000	0.000	0.000
710	A	713	GLN	0	-0.018	-0.014	65.792	-0.001	-0.001	0.000	0.000	0.000	0.000
711	A	714	LEU	0	0.006	0.005	63.821	0.000	0.000	0.000	0.000	0.000	0.000
712	A	715	LEU	0	0.010	-0.005	67.272	0.001	0.001	0.000	0.000	0.000	0.000
713	A	716	LYS	1	0.980	0.999	69.908	0.012	0.012	0.000	0.000	0.000	0.000
714	A	717	ASP	-1	-0.757	-0.848	64.670	-0.011	-0.011	0.000	0.000	0.000	0.000
715	A	718	LEU	0	-0.013	-0.002	67.667	0.000	0.000	0.000	0.000	0.000	0.000
716	A	719	LEU	0	-0.009	-0.008	68.947	0.001	0.001	0.000	0.000	0.000	0.000
717	A	720	THR	0	-0.037	-0.012	68.076	0.000	0.000	0.000	0.000	0.000	0.000
718	A	721	ALA	0	0.007	-0.001	66.794	0.000	0.000	0.000	0.000	0.000	0.000
719	A	722	TYR	0	-0.057	-0.067	68.374	0.000	0.000	0.000	0.000	0.000	0.000
720	A	723	LYS	1	0.927	0.968	71.647	0.008	0.008	0.000	0.000	0.000	0.000
721	A	724	PHE	0	0.022	0.012	68.896	0.000	0.000	0.000	0.000	0.000	0.000
722	A	725	GLY	0	0.017	0.012	69.937	0.000	0.000	0.000	0.000	0.000	0.000
723	A	726	VAL	0	-0.005	0.012	65.042	0.001	0.001	0.000	0.000	0.000	0.000
724	A	727	LYS	1	0.897	0.956	66.692	-0.004	-0.004	0.000	0.000	0.000	0.000
725	A	728	THR	0	-0.052	-0.026	62.850	0.001	0.001	0.000	0.000	0.000	0.000
726	A	729	LEU	0	-0.013	-0.001	62.682	-0.002	-0.002	0.000	0.000	0.000	0.000
727	A	730	TY2	0	0.053	0.019	53.940	0.002	0.002	0.000	0.000	0.000	0.000
728	A	731	TYR	0	-0.011	-0.009	51.838	0.001	0.001	0.000	0.000	0.000	0.000
729	A	732	GLN	0	-0.022	0.009	57.507	-0.001	-0.001	0.000	0.000	0.000	0.000
730	A	733	ASN	0	-0.077	-0.046	53.685	0.003	0.003	0.000	0.000	0.000	0.000
731	A	734	THR	0	0.025	-0.007	55.287	-0.002	-0.002	0.000	0.000	0.000	0.000
732	A	735	ARG	1	0.863	0.944	49.070	0.029	0.029	0.000	0.000	0.000	0.000
733	A	736	ASP	-1	-0.912	-0.959	49.726	-0.009	-0.009	0.000	0.000	0.000	0.000
734	A	737	GLY	0	-0.039	-0.013	50.187	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)