FMO DATABASE

FMODB ID: 9M8K2

Calculation Name: 2NQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NQ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CWX6

Base Structure: X-ray

Registration Date: 2023-09-27

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	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	705
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17858849.78872
FMO2-HF: Nuclear repulsion	17584706.035077
FMO2-HF: Total energy	-274143.753643
FMO2-MP2: Total energy	-274963.383347

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:1:LEU)

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

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.
-35.663	-43.178	30.083	-12.969	-9.598	-0.06

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.037

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	3	LYS	1	0.807	0.909	3.785	3.942	5.152	-0.003	-0.439	-0.768	0.002
4	A	4	VAL	0	0.031	0.021	5.673	0.284	0.284	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.043	-0.048	8.977	0.321	0.321	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.089	0.022	12.446	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.011	0.021	16.218	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.008	-0.023	19.217	0.040	0.040	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.062	-0.053	21.065	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.024	0.011	23.090	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.769	0.861	26.700	0.173	0.173	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.022	-0.008	28.823	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.080	0.037	29.401	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.763	-0.863	27.142	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.025	-0.018	30.760	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.867	0.958	33.481	0.074	0.074	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.751	-0.876	32.956	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.003	0.003	32.074	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.817	0.883	34.374	0.072	0.072	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.812	0.901	36.645	0.045	0.045	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.007	0.019	35.670	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.004	-0.004	36.537	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.738	-0.825	39.588	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.013	0.009	42.259	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.061	-0.051	41.640	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.028	-0.029	40.008	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.016	0.014	45.579	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.003	0.009	47.280	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.770	0.857	46.669	0.028	0.028	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.027	0.029	40.898	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.032	-0.047	43.663	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.864	0.903	41.529	0.032	0.032	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.016	0.011	39.789	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.788	-0.853	38.667	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.016	-0.002	37.130	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.014	-0.027	35.329	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.003	0.013	33.957	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.073	0.034	33.371	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.043	-0.030	32.140	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.806	0.893	28.283	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.954	-0.976	28.545	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.003	-0.008	28.326	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.842	0.915	25.610	0.052	0.052	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.028	0.009	24.066	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.846	-0.899	23.568	0.024	0.024	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.030	-0.026	22.840	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.007	0.010	19.587	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.862	0.905	18.555	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.753	0.852	18.828	0.097	0.097	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.014	-0.001	16.126	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.011	0.003	13.445	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.054	-0.032	14.046	0.076	0.076	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.019	0.002	15.070	0.042	0.042	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.031	0.017	11.236	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.018	-0.005	9.695	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.847	-0.930	6.335	-0.343	-0.343	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.014	0.004	9.073	0.077	0.077	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.018	0.035	11.808	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.041	0.001	14.949	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.014	0.004	18.101	0.049	0.049	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.027	-0.006	21.229	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.816	-0.894	23.092	-0.208	-0.208	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.023	0.010	25.455	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.030	-0.013	27.378	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.023	-0.014	31.100	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.023	-0.018	34.325	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.719	-0.852	33.192	-0.152	-0.152	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.070	0.055	29.235	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.000	0.012	31.197	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.008	0.001	33.670	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.776	-0.842	31.396	-0.109	-0.109	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.003	0.008	29.625	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.010	-0.020	33.661	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.036	-0.018	37.172	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.012	0.018	30.050	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.040	0.010	30.797	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.041	-0.030	36.883	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.004	0.030	38.791	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.003	0.019	41.146	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.049	0.028	43.289	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.847	0.916	46.264	0.063	0.063	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.740	0.834	47.101	0.074	0.074	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.085	0.038	46.728	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.053	-0.021	48.213	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.884	0.928	49.250	0.043	0.043	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.866	-0.917	47.721	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.011	-0.016	47.054	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.020	-0.013	40.955	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.817	-0.925	41.365	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.013	-0.003	37.794	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.742	-0.837	40.881	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.015	0.011	43.447	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.046	-0.051	34.525	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.037	-0.007	38.620	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.011	0.009	42.561	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.024	-0.010	41.653	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.005	0.003	40.531	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.884	0.949	42.126	0.058	0.058	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.027	0.032	45.322	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.030	-0.045	48.308	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.817	0.882	50.853	0.036	0.036	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.830	-0.882	54.071	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.055	-0.016	50.708	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.067	0.036	50.153	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.069	0.033	45.275	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.057	-0.052	42.859	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.033	-0.010	44.218	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	MET	0	0.003	0.008	39.876	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.921	0.963	39.030	0.124	0.124	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.918	0.970	36.968	0.162	0.162	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.002	-0.004	28.075	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.042	0.024	30.369	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.051	0.021	31.913	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.000	0.024	29.347	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.021	-0.003	32.550	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.050	-0.029	31.919	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.063	-0.037	34.251	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.056	-0.040	34.148	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.026	-0.027	36.032	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.020	-0.017	37.796	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.002	0.011	37.397	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.733	-0.823	40.414	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.004	0.000	37.770	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.044	-0.003	44.268	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.895	0.933	47.683	0.070	0.070	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.001	0.036	44.740	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.991	1.008	43.542	0.056	0.056	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.062	0.032	38.382	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.796	0.872	38.919	0.066	0.066	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.029	0.020	32.782	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.053	-0.017	36.775	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.010	-0.010	34.256	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.002	-0.005	31.179	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.892	0.947	27.715	0.135	0.135	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.017	0.003	23.916	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.008	0.011	25.538	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.879	-0.954	26.381	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.037	-0.025	25.317	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.025	0.007	18.390	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.004	-0.010	22.310	0.015	0.015	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.761	-0.846	24.062	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.012	-0.008	19.948	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.759	0.862	18.174	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.922	-0.956	20.509	0.066	0.066	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.082	-0.030	20.089	0.021	0.021	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.027	-0.023	15.704	0.023	0.023	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.034	0.032	15.292	0.030	0.030	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.843	-0.930	13.899	0.089	0.089	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.828	0.917	8.760	-0.250	-0.250	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.047	-0.008	12.977	-0.099	-0.099	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.854	0.917	14.338	0.587	0.587	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.017	-0.018	16.550	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.031	0.003	19.238	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.041	-0.022	21.776	0.040	0.040	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.034	0.026	24.945	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.038	0.025	26.973	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.047	-0.023	27.787	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.003	0.006	29.345	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.039	-0.009	29.014	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.002	-0.003	31.432	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.055	-0.018	33.357	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.013	0.013	34.189	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.021	0.012	32.776	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.025	-0.014	36.542	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.020	-0.015	39.420	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.003	-0.007	43.233	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.039	-0.016	40.868	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.905	-0.947	44.197	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.851	-0.920	42.144	-0.114	-0.114	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.064	0.019	34.591	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.015	-0.007	37.705	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.042	-0.018	38.382	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.015	0.017	39.492	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.052	0.033	33.240	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.910	0.953	34.650	0.122	0.122	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.088	-0.063	36.537	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.051	0.020	34.008	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.009	0.007	31.040	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.004	-0.002	31.751	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.004	0.024	32.894	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.000	-0.026	27.694	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.858	0.949	28.173	0.102	0.102	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.053	-0.021	28.428	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.025	0.007	26.456	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.053	0.011	23.946	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.004	-0.020	24.035	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.886	-0.933	25.857	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.002	-0.002	22.116	0.013	0.013	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.039	0.029	20.117	0.012	0.012	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.896	0.954	21.907	0.038	0.038	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.035	-0.016	23.656	0.020	0.020	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.011	0.004	19.936	0.025	0.025	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.027	-0.003	17.793	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.029	0.008	14.049	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	TYR	0	0.004	-0.026	9.379	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.031	-0.013	14.951	0.053	0.053	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.001	-0.008	18.116	-0.077	-0.077	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.019	-0.021	19.439	0.056	0.056	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.776	-0.850	22.501	-0.389	-0.389	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.735	-0.826	24.111	-0.204	-0.204	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.047	0.012	25.617	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.012	0.019	26.873	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.012	-0.015	26.357	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.028	0.028	25.483	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.033	-0.021	28.205	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.784	-0.911	32.069	-0.207	-0.207	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.858	-0.909	34.832	-0.163	-0.163	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.035	0.013	31.582	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.864	0.913	32.324	0.167	0.167	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.876	-0.915	33.673	-0.161	-0.161	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.088	-0.075	32.404	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.009	0.017	29.240	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.028	-0.026	30.437	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.017	0.015	32.402	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.045	0.020	27.234	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.977	0.979	27.893	0.196	0.196	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.042	-0.013	28.959	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.024	-0.017	28.153	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.014	-0.043	23.876	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.017	0.018	25.034	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.121	-0.058	27.032	0.018	0.018	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.022	-0.018	24.748	0.013	0.013	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.026	0.030	22.621	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.850	0.907	23.519	0.132	0.132	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.892	-0.924	26.214	-0.095	-0.095	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.062	-0.041	22.168	0.019	0.019	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.019	0.013	21.496	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.919	-0.952	18.320	-0.125	-0.125	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.043	-0.015	17.268	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.824	0.908	11.991	0.395	0.395	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.027	-0.033	15.847	-0.046	-0.046	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.002	0.009	14.486	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.010	-0.003	17.392	0.058	0.058	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.001	0.017	18.024	-0.097	-0.097	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.075	-0.041	20.539	0.060	0.060	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.021	-0.060	21.467	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.023	-0.032	23.795	0.034	0.034	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.775	-0.865	25.845	-0.267	-0.267	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.008	0.005	24.629	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.069	-0.029	21.597	0.026	0.026	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.003	0.010	24.792	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.890	-0.962	27.223	-0.256	-0.256	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.026	0.015	23.057	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.010	-0.002	23.691	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.029	-0.002	25.358	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.011	-0.014	24.092	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.002	0.005	20.824	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.030	-0.021	20.900	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.023	0.009	22.271	0.031	0.031	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.068	-0.024	21.230	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.002	0.003	18.488	0.029	0.029	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.788	-0.878	13.518	-0.492	-0.492	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.001	0.003	13.224	-0.096	-0.096	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.002	-0.005	14.870	0.116	0.116	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.006	0.004	15.357	-0.119	-0.119	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.009	0.005	16.969	0.090	0.090	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.697	-0.839	17.935	-0.523	-0.523	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.015	-0.018	16.022	0.027	0.027	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.017	-0.004	20.133	0.009	0.009	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.070	-0.074	22.639	0.047	0.047	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.026	0.015	23.859	0.031	0.031	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.063	-0.014	21.109	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.865	-0.936	22.683	-0.387	-0.387	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.728	-0.837	24.510	-0.319	-0.319	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.000	-0.008	20.089	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.008	0.011	19.203	-0.054	-0.054	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.929	-0.963	21.090	-0.339	-0.339	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.053	-0.024	21.207	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.009	0.003	15.237	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.914	0.959	18.069	0.585	0.585	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.043	-0.025	20.331	0.024	0.024	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.004	0.009	18.601	0.031	0.031	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.045	-0.016	18.793	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.033	-0.001	15.725	0.016	0.016	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.849	0.941	11.553	0.919	0.919	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.028	-0.010	13.419	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.793	0.898	13.963	0.561	0.561	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.758	-0.824	8.291	-2.043	-2.043	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.000	-0.013	10.834	0.206	0.206	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.002	-0.014	11.193	-0.268	-0.268	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.034	0.012	12.294	0.212	0.212	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.012	0.004	14.054	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.000	-0.011	13.690	0.058	0.058	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.004	0.015	15.223	0.055	0.055	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.727	-0.853	17.938	-0.321	-0.321	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.043	0.002	21.706	0.011	0.011	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.797	0.872	22.620	0.281	0.281	0.000	0.000	0.000	0.000
288	A	288	ASN	0	0.013	0.004	25.329	0.036	0.036	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.010	-0.012	24.832	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	290	TRP	0	-0.010	-0.005	25.278	0.018	0.018	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.076	-0.047	21.028	-0.032	-0.032	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.033	-0.040	17.825	0.006	0.006	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.810	-0.903	19.888	-0.340	-0.340	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.004	14.587	-0.066	-0.066	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.048	0.059	16.099	-0.081	-0.081	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.953	0.978	17.708	0.323	0.323	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.035	-0.043	14.493	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.008	-0.014	13.141	-0.148	-0.148	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.073	0.049	13.468	-0.119	-0.119	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.065	-0.022	15.663	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.003	-0.011	10.663	-0.056	-0.056	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.862	-0.933	10.815	-0.990	-0.990	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.067	-0.043	11.852	0.038	0.038	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.041	-0.026	11.789	0.054	0.054	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.927	-0.944	5.946	-2.884	-2.884	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.918	-0.961	10.128	-0.584	-0.584	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.064	-0.044	12.416	0.086	0.086	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.068	-0.040	10.871	0.006	0.006	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.042	-0.021	10.251	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.022	-0.011	6.246	-0.181	-0.181	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.028	0.015	6.132	0.516	0.516	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.035	-0.028	6.512	-0.848	-0.848	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.009	0.015	7.998	0.425	0.425	0.000	0.000	0.000	0.000
314	A	314	GLN	0	0.006	-0.017	10.710	0.108	0.108	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.013	-0.004	13.955	0.008	0.008	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.052	-0.031	17.502	-0.044	-0.044	0.000	0.000	0.000	0.000
317	A	317	CYS	0	-0.036	-0.011	20.202	0.014	0.014	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.016	0.003	21.075	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.068	0.015	18.814	0.019	0.019	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.090	-0.037	23.000	0.027	0.027	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.014	-0.011	26.072	0.030	0.030	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.002	0.019	23.625	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.008	0.021	27.042	0.006	0.006	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.005	-0.003	26.023	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	325	THR	0	-0.041	-0.055	24.514	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.024	-0.022	25.083	0.016	0.016	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.797	0.899	25.585	0.047	0.047	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.017	0.005	27.897	0.016	0.016	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.711	-0.849	30.891	-0.079	-0.079	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.026	-0.051	32.674	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.817	-0.877	34.832	-0.041	-0.041	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.002	0.023	31.603	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.777	-0.902	34.393	-0.058	-0.058	0.000	0.000	0.000	0.000
334	A	334	PRO	0	-0.048	-0.037	31.656	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.016	0.018	30.090	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.012	0.020	29.590	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.849	0.908	28.265	0.045	0.045	0.000	0.000	0.000	0.000
338	A	338	ASN	0	-0.071	-0.053	25.775	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	339	GLY	0	0.063	0.045	24.663	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.055	-0.006	25.320	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.010	-0.009	21.173	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	PHE	0	-0.038	-0.014	23.289	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.004	-0.007	21.856	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.733	-0.842	20.128	-0.138	-0.138	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.705	-0.809	18.896	-0.145	-0.145	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.848	0.942	17.823	0.291	0.291	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.040	-0.017	15.574	-0.081	-0.081	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.019	-0.010	13.816	-0.039	-0.039	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.811	-0.899	13.482	-0.390	-0.390	0.000	0.000	0.000	0.000
350	A	350	VAL	0	0.006	0.007	11.039	-0.079	-0.079	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.833	0.928	6.727	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.882	0.916	8.494	-0.076	-0.076	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.009	0.016	10.153	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.007	0.007	5.303	-0.088	-0.088	0.000	0.000	0.000	0.000
355	A	355	GLH	0	-0.137	-0.091	5.292	-0.336	-0.336	0.000	0.000	0.000	0.000
356	A	356	HIS	0	0.033	0.025	6.758	0.177	0.177	0.000	0.000	0.000	0.000
357	A	357	LEU	0	0.035	0.025	6.595	0.228	0.228	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.751	-0.834	1.807	-18.530	-23.562	18.124	-7.647	-5.444	-0.092
359	A	359	GLY	0	-0.002	-0.001	4.782	1.423	1.533	-0.001	-0.010	-0.099	0.000
360	A	360	ARG	1	0.724	0.831	1.957	-15.798	-19.601	11.963	-4.873	-3.287	0.030
361	A	361	GLU	-1	-0.929	-0.961	8.339	0.081	0.081	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.754	-0.850	11.393	0.201	0.201	0.000	0.000	0.000	0.000
363	A	363	PRO	0	0.016	-0.007	13.125	-0.102	-0.102	0.000	0.000	0.000	0.000
364	A	364	ALA	0	-0.033	-0.020	15.568	-0.037	-0.037	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.027	-0.020	13.035	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.830	-0.933	15.566	-0.145	-0.145	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.067	-0.013	18.780	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	HIS	1	0.828	0.900	17.285	0.276	0.276	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.017	0.027	17.806	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.028	0.015	21.232	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	HIS	0	-0.044	-0.025	23.489	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	PHE	0	0.007	0.010	22.795	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	ASP	-1	-0.864	-0.947	24.777	-0.178	-0.178	0.000	0.000	0.000	0.000
374	A	374	ALA	0	-0.064	-0.032	26.939	0.008	0.008	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.025	-0.003	27.601	0.006	0.006	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.004	-0.003	26.827	0.007	0.007	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.037	-0.016	30.682	0.005	0.005	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.008	0.016	33.013	0.011	0.011	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.865	-0.936	34.946	-0.078	-0.078	0.000	0.000	0.000	0.000
380	A	380	PHE	0	-0.013	-0.016	33.418	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.761	0.874	29.644	0.151	0.151	0.000	0.000	0.000	0.000
382	A	382	ASN	0	-0.061	-0.028	35.019	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	383	VAL	0	0.010	0.020	38.734	0.007	0.007	0.000	0.000	0.000	0.000
384	A	384	LYS	1	0.877	0.943	42.037	0.070	0.070	0.000	0.000	0.000	0.000
385	A	385	LEU	0	0.030	0.018	42.523	0.005	0.005	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.838	-0.929	46.255	-0.068	-0.068	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.817	-0.873	48.163	-0.078	-0.078	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.095	0.027	45.750	0.003	0.003	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.106	-0.060	49.779	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.770	0.861	52.138	0.069	0.069	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.010	0.017	51.375	0.003	0.003	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.021	-0.002	53.588	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	THR	0	0.039	0.007	50.760	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.903	0.946	53.709	0.064	0.064	0.000	0.000	0.000	0.000
395	A	395	ARG	1	0.890	0.939	56.905	0.064	0.064	0.000	0.000	0.000	0.000
396	A	396	PRO	0	-0.001	0.008	59.768	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.068	-0.059	63.127	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.859	-0.915	63.100	-0.058	-0.058	0.000	0.000	0.000	0.000
399	A	399	PHE	0	0.073	0.027	62.035	0.002	0.002	0.000	0.000	0.000	0.000
400	A	400	ALA	0	-0.032	-0.004	63.941	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.912	0.928	67.603	0.054	0.054	0.000	0.000	0.000	0.000
402	A	402	ARG	1	0.734	0.855	60.069	0.065	0.065	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.871	0.945	66.672	0.055	0.055	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.913	-0.958	67.916	-0.046	-0.046	0.000	0.000	0.000	0.000
405	A	405	ILE	0	0.011	0.005	69.632	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	GLN	0	-0.049	-0.041	63.560	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.010	-0.011	69.241	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.985	-0.996	71.940	-0.039	-0.039	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.777	0.889	67.213	0.048	0.048	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.030	-0.026	66.990	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	HIS	0	-0.069	-0.025	71.569	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	LEU	0	0.016	0.030	67.646	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	PRO	0	-0.003	0.009	71.638	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	LEU	0	0.003	-0.017	71.544	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.010	0.003	68.213	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	PRO	0	0.024	0.037	66.813	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	THR	0	-0.013	-0.043	66.097	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.027	-0.024	61.304	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	THR	0	0.008	-0.016	60.107	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	ILE	0	-0.008	0.008	53.812	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	GLY	0	0.094	0.033	55.672	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	SER	0	-0.042	-0.038	53.275	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	PHE	0	-0.073	-0.013	55.785	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	PRO	0	-0.042	-0.013	56.181	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	GLN	0	0.041	0.036	52.870	0.001	0.001	0.000	0.000	0.000	0.000
426	A	443	ASP	-1	-0.903	-0.954	55.457	-0.033	-0.033	0.000	0.000	0.000	0.000
427	A	444	ALA	0	-0.001	-0.008	57.765	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	445	GLU	-1	-0.929	-0.963	60.759	-0.024	-0.024	0.000	0.000	0.000	0.000
429	A	446	TYR	0	0.012	0.004	53.354	0.000	0.000	0.000	0.000	0.000	0.000
430	A	447	LYS	1	0.823	0.882	57.590	0.040	0.040	0.000	0.000	0.000	0.000
431	A	448	GLN	0	-0.013	-0.019	59.871	0.000	0.000	0.000	0.000	0.000	0.000
432	A	449	PHE	0	-0.039	-0.011	58.070	0.000	0.000	0.000	0.000	0.000	0.000
433	A	450	ILE	0	0.015	0.006	56.315	0.000	0.000	0.000	0.000	0.000	0.000
434	A	451	GLN	0	0.023	0.010	60.173	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	452	ALA	0	-0.006	0.005	63.154	0.000	0.000	0.000	0.000	0.000	0.000
436	A	453	GLU	-1	-0.801	-0.863	60.568	-0.037	-0.037	0.000	0.000	0.000	0.000
437	A	454	ILE	0	-0.033	-0.014	59.605	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	455	GLU	-1	-0.833	-0.902	63.200	-0.032	-0.032	0.000	0.000	0.000	0.000
439	A	456	ARG	1	0.681	0.779	63.077	0.037	0.037	0.000	0.000	0.000	0.000
440	A	457	TRP	0	0.058	-0.007	61.521	0.000	0.000	0.000	0.000	0.000	0.000
441	A	458	ILE	0	-0.013	0.024	65.017	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	459	ARG	1	0.727	0.833	67.109	0.033	0.033	0.000	0.000	0.000	0.000
443	A	460	ILE	0	0.008	0.014	66.069	0.000	0.000	0.000	0.000	0.000	0.000
444	A	461	GLN	0	-0.035	-0.055	63.929	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	462	GLU	-1	-0.779	-0.851	68.034	-0.035	-0.035	0.000	0.000	0.000	0.000
446	A	463	ASP	-1	-0.932	-0.963	71.645	-0.032	-0.032	0.000	0.000	0.000	0.000
447	A	464	LEU	0	-0.153	-0.076	67.005	0.000	0.000	0.000	0.000	0.000	0.000
448	A	465	ASP	-1	-0.839	-0.895	71.080	-0.038	-0.038	0.000	0.000	0.000	0.000
449	A	466	LEU	0	0.002	0.001	65.413	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	467	ASP	-1	-0.773	-0.814	68.826	-0.042	-0.042	0.000	0.000	0.000	0.000
451	A	468	VAL	0	0.005	0.003	63.886	0.000	0.000	0.000	0.000	0.000	0.000
452	A	469	LEU	0	0.016	0.026	64.721	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	470	VAL	0	-0.036	-0.013	59.303	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	471	HIS	0	0.023	-0.012	56.064	0.002	0.002	0.000	0.000	0.000	0.000
455	A	472	GLY	0	0.063	0.023	58.601	0.002	0.002	0.000	0.000	0.000	0.000
456	A	473	GLU	-1	-0.886	-0.921	52.120	-0.069	-0.069	0.000	0.000	0.000	0.000
457	A	474	PHE	0	-0.012	-0.004	53.850	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	475	GLU	-1	-0.758	-0.855	53.234	-0.054	-0.054	0.000	0.000	0.000	0.000
459	A	476	ARG	1	0.752	0.874	49.732	0.063	0.063	0.000	0.000	0.000	0.000
460	A	477	VAL	0	-0.006	-0.011	45.782	0.001	0.001	0.000	0.000	0.000	0.000
461	A	478	ASP	-1	-0.847	-0.929	43.159	-0.094	-0.094	0.000	0.000	0.000	0.000
462	A	479	MET	0	0.001	0.008	45.274	0.001	0.001	0.000	0.000	0.000	0.000
463	A	480	VAL	0	-0.004	0.021	40.657	0.000	0.000	0.000	0.000	0.000	0.000
464	A	481	GLU	-1	-0.821	-0.913	39.980	-0.084	-0.084	0.000	0.000	0.000	0.000
465	A	482	PHE	0	-0.020	-0.010	42.970	0.002	0.002	0.000	0.000	0.000	0.000
466	A	483	PHE	0	0.029	0.009	45.437	0.003	0.003	0.000	0.000	0.000	0.000
467	A	484	GLY	0	0.013	-0.002	42.133	0.001	0.001	0.000	0.000	0.000	0.000
468	A	485	GLN	0	-0.053	-0.047	43.014	0.003	0.003	0.000	0.000	0.000	0.000
469	A	486	LYS	1	0.799	0.909	44.876	0.058	0.058	0.000	0.000	0.000	0.000
470	A	487	LEU	0	-0.022	0.003	43.884	0.000	0.000	0.000	0.000	0.000	0.000
471	A	488	ALA	0	0.029	0.016	43.044	0.000	0.000	0.000	0.000	0.000	0.000
472	A	489	GLY	0	0.019	0.005	38.744	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	490	PHE	0	-0.001	0.001	37.761	-0.010	-0.010	0.000	0.000	0.000	0.000
474	A	491	THR	0	-0.009	-0.001	35.290	0.009	0.009	0.000	0.000	0.000	0.000
475	A	492	THR	0	0.013	0.018	37.302	-0.006	-0.006	0.000	0.000	0.000	0.000
476	A	493	THR	0	-0.034	-0.021	32.871	0.001	0.001	0.000	0.000	0.000	0.000
477	A	494	LYS	1	0.748	0.865	35.242	0.047	0.047	0.000	0.000	0.000	0.000
478	A	495	PHE	0	-0.057	-0.062	32.555	0.005	0.005	0.000	0.000	0.000	0.000
479	A	496	GLY	0	0.054	0.045	31.332	-0.006	-0.006	0.000	0.000	0.000	0.000
480	A	497	TRP	0	-0.094	-0.056	32.401	-0.006	-0.006	0.000	0.000	0.000	0.000
481	A	498	VAL	0	0.054	0.020	29.836	-0.006	-0.006	0.000	0.000	0.000	0.000
482	A	499	GLN	0	-0.025	-0.010	31.552	0.002	0.002	0.000	0.000	0.000	0.000
483	A	500	SER	0	0.025	0.008	33.274	-0.008	-0.008	0.000	0.000	0.000	0.000
484	A	501	TYR	0	0.078	0.016	35.997	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	502	GLY	0	0.035	0.030	36.872	0.008	0.008	0.000	0.000	0.000	0.000
486	A	503	SER	0	-0.047	-0.047	36.632	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	504	ARG	1	0.810	0.920	38.671	0.078	0.078	0.000	0.000	0.000	0.000
488	A	505	ALA	0	0.051	0.012	35.391	-0.007	-0.007	0.000	0.000	0.000	0.000
489	A	506	VAL	0	-0.006	0.004	35.310	0.009	0.009	0.000	0.000	0.000	0.000
490	A	507	LYS	1	0.828	0.884	35.149	0.084	0.084	0.000	0.000	0.000	0.000
491	A	508	PRO	0	0.020	0.032	33.268	0.008	0.008	0.000	0.000	0.000	0.000
492	A	509	PRO	0	0.006	0.024	35.131	0.000	0.000	0.000	0.000	0.000	0.000
493	A	510	ILE	0	-0.025	-0.023	31.071	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	511	ILE	0	0.002	0.009	34.563	0.008	0.008	0.000	0.000	0.000	0.000
495	A	512	TYR	0	-0.025	-0.022	33.194	-0.011	-0.011	0.000	0.000	0.000	0.000
496	A	513	GLY	0	0.028	0.017	33.910	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	514	ASP	-1	-0.808	-0.888	36.522	-0.119	-0.119	0.000	0.000	0.000	0.000
498	A	515	VAL	0	-0.036	-0.008	39.411	0.006	0.006	0.000	0.000	0.000	0.000
499	A	516	GLN	0	-0.022	-0.018	41.963	0.001	0.001	0.000	0.000	0.000	0.000
500	A	517	HIS	0	-0.020	-0.014	45.565	0.001	0.001	0.000	0.000	0.000	0.000
501	A	518	LEU	0	-0.016	-0.017	46.643	0.001	0.001	0.000	0.000	0.000	0.000
502	A	519	GLU	-1	-0.820	-0.894	50.031	-0.049	-0.049	0.000	0.000	0.000	0.000
503	A	520	PRO	0	-0.042	-0.016	52.089	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	521	ILE	0	-0.026	-0.015	48.472	0.001	0.001	0.000	0.000	0.000	0.000
505	A	522	THR	0	-0.060	-0.057	52.466	0.001	0.001	0.000	0.000	0.000	0.000
506	A	523	VAL	0	0.003	0.006	55.099	0.002	0.002	0.000	0.000	0.000	0.000
507	A	524	GLU	-1	-0.872	-0.912	58.158	-0.039	-0.039	0.000	0.000	0.000	0.000
508	A	525	GLU	-1	-0.802	-0.901	57.026	-0.044	-0.044	0.000	0.000	0.000	0.000
509	A	526	THR	0	-0.028	-0.018	58.107	0.000	0.000	0.000	0.000	0.000	0.000
510	A	527	VAL	0	-0.003	-0.007	60.700	0.001	0.001	0.000	0.000	0.000	0.000
511	A	528	TYR	0	-0.040	-0.012	63.093	0.002	0.002	0.000	0.000	0.000	0.000
512	A	529	ALA	0	0.038	0.012	62.723	0.001	0.001	0.000	0.000	0.000	0.000
513	A	530	GLN	0	-0.006	-0.017	64.686	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	531	SER	0	-0.113	-0.067	66.694	0.002	0.002	0.000	0.000	0.000	0.000
515	A	532	LEU	0	-0.017	0.007	66.853	0.001	0.001	0.000	0.000	0.000	0.000
516	A	533	THR	0	-0.042	-0.044	68.399	0.001	0.001	0.000	0.000	0.000	0.000
517	A	534	ASP	-1	-0.928	-0.964	71.431	-0.036	-0.036	0.000	0.000	0.000	0.000
518	A	535	ARG	1	0.802	0.895	69.889	0.037	0.037	0.000	0.000	0.000	0.000
519	A	536	PRO	0	0.015	0.005	66.899	0.000	0.000	0.000	0.000	0.000	0.000
520	A	537	VAL	0	-0.014	0.001	62.533	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	538	LYS	1	0.805	0.897	59.013	0.058	0.058	0.000	0.000	0.000	0.000
522	A	539	GLY	0	0.038	0.019	58.079	0.001	0.001	0.000	0.000	0.000	0.000
523	A	540	MET	0	-0.026	-0.010	53.709	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	541	LEU	0	0.022	0.013	51.111	0.001	0.001	0.000	0.000	0.000	0.000
525	A	542	THR	0	-0.025	-0.022	45.303	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	543	GLY	0	0.023	0.017	46.723	0.001	0.001	0.000	0.000	0.000	0.000
527	A	544	PRO	0	0.044	0.010	42.721	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	545	ILE	0	-0.021	0.001	40.894	-0.007	-0.007	0.000	0.000	0.000	0.000
529	A	546	THR	0	-0.041	-0.068	40.246	-0.007	-0.007	0.000	0.000	0.000	0.000
530	A	547	ILE	0	0.020	0.008	40.734	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	548	THR	0	-0.017	-0.003	36.787	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	549	ASN	0	0.008	-0.002	35.822	0.002	0.002	0.000	0.000	0.000	0.000
533	A	550	TRP	0	-0.049	-0.031	36.152	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	551	SER	0	-0.010	-0.019	36.138	0.009	0.009	0.000	0.000	0.000	0.000
535	A	552	PHE	0	-0.055	-0.033	29.548	-0.010	-0.010	0.000	0.000	0.000	0.000
536	A	553	GLU	-1	-0.856	-0.937	32.516	-0.171	-0.171	0.000	0.000	0.000	0.000
537	A	554	ARG	1	0.796	0.900	31.135	0.131	0.131	0.000	0.000	0.000	0.000
538	A	555	THR	0	-0.013	-0.019	26.225	0.000	0.000	0.000	0.000	0.000	0.000
539	A	556	ASP	-1	-0.801	-0.888	28.589	-0.192	-0.192	0.000	0.000	0.000	0.000
540	A	557	ILE	0	-0.030	-0.004	29.623	0.008	0.008	0.000	0.000	0.000	0.000
541	A	558	PRO	0	-0.017	0.004	32.520	-0.010	-0.010	0.000	0.000	0.000	0.000
542	A	559	ARG	1	0.879	0.913	34.015	0.189	0.189	0.000	0.000	0.000	0.000
543	A	560	ASP	-1	-0.845	-0.925	35.904	-0.145	-0.145	0.000	0.000	0.000	0.000
544	A	561	GLN	0	0.004	0.012	37.005	0.005	0.005	0.000	0.000	0.000	0.000
545	A	562	LEU	0	0.034	0.020	35.606	0.010	0.010	0.000	0.000	0.000	0.000
546	A	563	PHE	0	0.011	-0.015	37.969	0.008	0.008	0.000	0.000	0.000	0.000
547	A	564	ASN	0	0.013	0.004	41.231	0.012	0.012	0.000	0.000	0.000	0.000
548	A	565	GLN	0	-0.038	-0.029	39.371	0.004	0.004	0.000	0.000	0.000	0.000
549	A	566	ILE	0	0.007	0.004	39.823	0.006	0.006	0.000	0.000	0.000	0.000
550	A	567	GLY	0	0.023	0.008	43.966	0.005	0.005	0.000	0.000	0.000	0.000
551	A	568	LEU	0	-0.033	-0.024	45.712	0.005	0.005	0.000	0.000	0.000	0.000
552	A	569	ALA	0	0.023	0.017	46.133	0.004	0.004	0.000	0.000	0.000	0.000
553	A	570	ILE	0	-0.001	-0.003	46.534	0.004	0.004	0.000	0.000	0.000	0.000
554	A	571	LYS	1	0.803	0.894	49.817	0.074	0.074	0.000	0.000	0.000	0.000
555	A	572	ASP	-1	-0.884	-0.921	50.643	-0.067	-0.067	0.000	0.000	0.000	0.000
556	A	573	GLU	-1	-0.678	-0.819	51.928	-0.056	-0.056	0.000	0.000	0.000	0.000
557	A	574	ILE	0	-0.009	-0.005	53.470	0.003	0.003	0.000	0.000	0.000	0.000
558	A	575	LYS	1	0.809	0.902	55.829	0.058	0.058	0.000	0.000	0.000	0.000
559	A	576	LEU	0	-0.020	-0.015	55.205	0.003	0.003	0.000	0.000	0.000	0.000
560	A	577	LEU	0	0.016	0.013	56.093	0.003	0.003	0.000	0.000	0.000	0.000
561	A	578	GLU	-1	-0.735	-0.837	59.618	-0.052	-0.052	0.000	0.000	0.000	0.000
562	A	579	ASN	0	-0.087	-0.055	61.164	0.002	0.002	0.000	0.000	0.000	0.000
563	A	580	ALA	0	-0.035	-0.006	62.403	0.002	0.002	0.000	0.000	0.000	0.000
564	A	581	GLY	0	-0.018	-0.002	64.101	0.001	0.001	0.000	0.000	0.000	0.000
565	A	582	ILE	0	-0.032	-0.015	60.769	0.001	0.001	0.000	0.000	0.000	0.000
566	A	583	ALA	0	-0.019	-0.009	62.980	-0.002	-0.002	0.000	0.000	0.000	0.000
567	A	584	ILE	0	0.002	0.000	61.133	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	585	ILE	0	0.002	0.009	56.019	0.000	0.000	0.000	0.000	0.000	0.000
569	A	586	GLN	0	-0.079	-0.049	54.560	0.001	0.001	0.000	0.000	0.000	0.000
570	A	587	VAL	0	0.027	0.015	49.942	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	588	ASP	-1	-0.813	-0.891	49.982	-0.076	-0.076	0.000	0.000	0.000	0.000
572	A	589	GLU	-1	-0.757	-0.865	45.058	-0.114	-0.114	0.000	0.000	0.000	0.000
573	A	590	ALA	0	0.023	-0.002	45.026	0.000	0.000	0.000	0.000	0.000	0.000
574	A	591	ALA	0	0.014	0.017	40.496	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	592	LEU	0	0.017	0.014	41.128	-0.008	-0.008	0.000	0.000	0.000	0.000
576	A	593	ARG	1	0.817	0.880	40.744	0.118	0.118	0.000	0.000	0.000	0.000
577	A	594	GLU	-1	-0.820	-0.890	37.351	-0.142	-0.142	0.000	0.000	0.000	0.000
578	A	595	GLY	0	0.031	0.017	36.673	-0.011	-0.011	0.000	0.000	0.000	0.000
579	A	596	LEU	0	-0.030	-0.002	37.196	-0.008	-0.008	0.000	0.000	0.000	0.000
580	A	597	PRO	0	-0.034	-0.018	34.810	-0.005	-0.005	0.000	0.000	0.000	0.000
581	A	598	LEU	0	-0.018	-0.012	30.676	0.010	0.010	0.000	0.000	0.000	0.000
582	A	599	ARG	1	0.780	0.885	28.428	0.285	0.285	0.000	0.000	0.000	0.000
583	A	600	LYS	1	0.877	0.918	35.027	0.142	0.142	0.000	0.000	0.000	0.000
584	A	601	SER	0	-0.045	-0.034	35.152	0.006	0.006	0.000	0.000	0.000	0.000
585	A	602	LYS	1	0.835	0.885	29.903	0.283	0.283	0.000	0.000	0.000	0.000
586	A	603	GLN	0	-0.049	-0.023	36.688	0.011	0.011	0.000	0.000	0.000	0.000
587	A	604	LYS	1	0.850	0.901	39.488	0.129	0.129	0.000	0.000	0.000	0.000
588	A	605	ALA	0	0.044	0.024	38.627	0.006	0.006	0.000	0.000	0.000	0.000
589	A	606	TYR	0	0.045	0.026	36.854	0.006	0.006	0.000	0.000	0.000	0.000
590	A	607	LEU	0	-0.017	-0.014	40.009	0.006	0.006	0.000	0.000	0.000	0.000
591	A	608	ASP	-1	-0.806	-0.893	43.671	-0.118	-0.118	0.000	0.000	0.000	0.000
592	A	609	ASP	-1	-0.778	-0.870	39.291	-0.151	-0.151	0.000	0.000	0.000	0.000
593	A	610	ALA	0	-0.013	-0.009	42.884	0.005	0.005	0.000	0.000	0.000	0.000
594	A	611	VAL	0	-0.041	-0.016	44.486	0.006	0.006	0.000	0.000	0.000	0.000
595	A	612	HIS	0	0.003	-0.004	45.730	0.008	0.008	0.000	0.000	0.000	0.000
596	A	613	ALA	0	0.020	0.009	44.425	0.005	0.005	0.000	0.000	0.000	0.000
597	A	614	PHE	0	0.027	0.002	46.566	0.005	0.005	0.000	0.000	0.000	0.000
598	A	615	HIS	0	-0.048	-0.020	49.577	0.003	0.003	0.000	0.000	0.000	0.000
599	A	616	ILE	0	-0.009	0.011	46.973	0.005	0.005	0.000	0.000	0.000	0.000
600	A	617	ALA	0	-0.022	0.000	49.678	0.004	0.004	0.000	0.000	0.000	0.000
601	A	618	THR	0	-0.032	-0.036	51.540	0.005	0.005	0.000	0.000	0.000	0.000
602	A	619	SER	0	-0.057	-0.054	54.527	0.003	0.003	0.000	0.000	0.000	0.000
603	A	620	SER	0	-0.019	-0.006	55.284	0.002	0.002	0.000	0.000	0.000	0.000
604	A	621	VAL	0	-0.028	0.006	57.768	0.003	0.003	0.000	0.000	0.000	0.000
605	A	622	LYS	1	0.824	0.894	60.394	0.048	0.048	0.000	0.000	0.000	0.000
606	A	623	ASP	-1	-0.763	-0.876	63.296	-0.056	-0.056	0.000	0.000	0.000	0.000
607	A	624	GLU	-1	-0.816	-0.889	65.219	-0.046	-0.046	0.000	0.000	0.000	0.000
608	A	625	THR	0	-0.038	-0.027	61.454	0.002	0.002	0.000	0.000	0.000	0.000
609	A	626	GLN	0	-0.007	-0.007	62.547	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	627	ILE	0	0.009	-0.004	56.421	0.000	0.000	0.000	0.000	0.000	0.000
611	A	628	HIS	0	0.027	0.010	57.700	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	629	THR	0	-0.068	-0.045	51.908	-0.003	-0.003	0.000	0.000	0.000	0.000
613	A	630	HIS	0	0.059	0.032	51.982	0.003	0.003	0.000	0.000	0.000	0.000
614	A	631	MET	0	0.020	0.012	47.531	-0.003	-0.003	0.000	0.000	0.000	0.000
615	A	632	CYS	0	-0.102	-0.031	47.241	0.004	0.004	0.000	0.000	0.000	0.000
616	A	633	TYR	0	0.005	-0.011	43.707	-0.008	-0.008	0.000	0.000	0.000	0.000
617	A	634	SER	0	-0.008	-0.012	47.851	0.004	0.004	0.000	0.000	0.000	0.000
618	A	635	LYS	1	0.780	0.878	46.425	0.112	0.112	0.000	0.000	0.000	0.000
619	A	636	PHE	0	0.093	0.032	48.428	-0.005	-0.005	0.000	0.000	0.000	0.000
620	A	637	ASP	-1	-0.828	-0.888	49.799	-0.103	-0.103	0.000	0.000	0.000	0.000
621	A	638	GLU	-1	-0.852	-0.919	44.804	-0.127	-0.127	0.000	0.000	0.000	0.000
622	A	639	ILE	0	-0.023	-0.009	44.854	-0.005	-0.005	0.000	0.000	0.000	0.000
623	A	640	ILE	0	0.013	0.020	48.472	0.002	0.002	0.000	0.000	0.000	0.000
624	A	641	ASP	-1	-0.895	-0.951	50.499	-0.095	-0.095	0.000	0.000	0.000	0.000
625	A	642	ALA	0	-0.011	-0.004	47.941	0.002	0.002	0.000	0.000	0.000	0.000
626	A	643	ILE	0	0.000	-0.004	49.996	0.002	0.002	0.000	0.000	0.000	0.000
627	A	644	ARG	1	0.797	0.874	52.308	0.078	0.078	0.000	0.000	0.000	0.000
628	A	645	ALA	0	-0.004	0.002	51.224	0.003	0.003	0.000	0.000	0.000	0.000
629	A	646	LEU	0	0.006	0.018	49.421	0.001	0.001	0.000	0.000	0.000	0.000
630	A	647	ASP	-1	-0.859	-0.903	53.107	-0.067	-0.067	0.000	0.000	0.000	0.000
631	A	648	ALA	0	0.042	0.034	55.288	0.003	0.003	0.000	0.000	0.000	0.000
632	A	649	ASP	-1	-0.762	-0.846	57.263	-0.060	-0.060	0.000	0.000	0.000	0.000
633	A	650	VAL	0	-0.048	-0.026	59.237	0.002	0.002	0.000	0.000	0.000	0.000
634	A	651	ILE	0	0.011	0.006	52.526	-0.002	-0.002	0.000	0.000	0.000	0.000
635	A	652	SER	0	-0.026	-0.028	55.995	0.002	0.002	0.000	0.000	0.000	0.000
636	A	653	ILE	0	-0.047	-0.041	53.584	-0.002	-0.002	0.000	0.000	0.000	0.000
637	A	673	LEU	0	-0.007	-0.001	57.836	0.000	0.000	0.000	0.000	0.000	0.000
638	A	674	GLY	0	-0.007	0.000	61.809	0.001	0.001	0.000	0.000	0.000	0.000
639	A	675	ILE	0	-0.046	-0.024	58.742	-0.003	-0.003	0.000	0.000	0.000	0.000
640	A	676	GLY	0	0.013	-0.001	59.278	0.003	0.003	0.000	0.000	0.000	0.000
641	A	677	LEU	0	-0.042	-0.025	58.980	-0.003	-0.003	0.000	0.000	0.000	0.000
642	A	678	GLY	0	0.071	0.049	58.038	0.002	0.002	0.000	0.000	0.000	0.000
643	A	679	VAL	0	-0.081	-0.040	59.065	0.000	0.000	0.000	0.000	0.000	0.000
644	A	680	TYR	0	-0.014	-0.032	59.801	0.002	0.002	0.000	0.000	0.000	0.000
645	A	681	ASP	-1	-0.801	-0.884	54.547	-0.069	-0.069	0.000	0.000	0.000	0.000
646	A	682	ILE	0	-0.051	-0.016	52.621	0.003	0.003	0.000	0.000	0.000	0.000
647	A	683	HIS	0	-0.017	-0.008	50.070	0.001	0.001	0.000	0.000	0.000	0.000
648	A	684	SER	0	-0.047	-0.037	52.533	0.001	0.001	0.000	0.000	0.000	0.000
649	A	685	PRO	0	-0.010	-0.013	55.274	0.001	0.001	0.000	0.000	0.000	0.000
650	A	686	ARG	1	0.804	0.889	58.092	0.055	0.055	0.000	0.000	0.000	0.000
651	A	687	VAL	0	0.045	0.026	60.582	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	688	PRO	0	-0.034	-0.005	62.781	0.001	0.001	0.000	0.000	0.000	0.000
653	A	689	THR	0	0.018	-0.022	65.053	0.001	0.001	0.000	0.000	0.000	0.000
654	A	690	LYS	1	0.933	0.934	68.222	0.038	0.038	0.000	0.000	0.000	0.000
655	A	691	GLU	-1	-0.862	-0.917	70.108	-0.041	-0.041	0.000	0.000	0.000	0.000
656	A	692	GLU	-1	-0.846	-0.897	64.268	-0.053	-0.053	0.000	0.000	0.000	0.000
657	A	693	VAL	0	0.015	0.000	64.506	-0.002	-0.002	0.000	0.000	0.000	0.000
658	A	694	VAL	0	-0.020	-0.009	66.271	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	695	ALA	0	-0.004	0.003	66.422	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	696	ASN	0	-0.059	-0.027	62.456	-0.002	-0.002	0.000	0.000	0.000	0.000
661	A	697	ILE	0	0.019	0.018	64.077	-0.002	-0.002	0.000	0.000	0.000	0.000
662	A	698	GLU	-1	-0.803	-0.898	66.209	-0.045	-0.045	0.000	0.000	0.000	0.000
663	A	699	ARG	1	0.841	0.915	61.890	0.062	0.062	0.000	0.000	0.000	0.000
664	A	700	PRO	0	-0.007	-0.004	62.679	0.000	0.000	0.000	0.000	0.000	0.000
665	A	701	LEU	0	0.039	0.021	64.680	0.000	0.000	0.000	0.000	0.000	0.000
666	A	702	ARG	1	0.876	0.949	66.940	0.054	0.054	0.000	0.000	0.000	0.000
667	A	703	GLN	0	-0.032	-0.010	61.889	0.000	0.000	0.000	0.000	0.000	0.000
668	A	704	LEU	0	0.048	0.031	62.879	0.000	0.000	0.000	0.000	0.000	0.000
669	A	705	SER	0	0.026	0.013	67.058	0.001	0.001	0.000	0.000	0.000	0.000
670	A	706	PRO	0	0.068	0.006	68.737	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	707	THR	0	-0.007	-0.001	69.374	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	708	GLN	0	-0.004	0.006	65.116	0.000	0.000	0.000	0.000	0.000	0.000
673	A	709	PHE	0	0.003	0.011	63.089	-0.002	-0.002	0.000	0.000	0.000	0.000
674	A	710	TRP	0	0.068	0.030	62.814	0.002	0.002	0.000	0.000	0.000	0.000
675	A	711	VAL	0	-0.027	-0.016	63.622	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	712	ASN	0	-0.011	-0.018	58.469	0.002	0.002	0.000	0.000	0.000	0.000
677	A	713	PRO	0	0.021	0.014	58.198	0.000	0.000	0.000	0.000	0.000	0.000
678	A	714	ASP	-1	-0.806	-0.893	54.422	-0.072	-0.072	0.000	0.000	0.000	0.000
679	A	716	GLY	0	0.039	0.027	51.632	-0.002	-0.002	0.000	0.000	0.000	0.000
680	A	717	LEU	0	0.028	-0.009	53.406	0.002	0.002	0.000	0.000	0.000	0.000
681	A	718	LYS	1	0.888	0.957	50.382	0.062	0.062	0.000	0.000	0.000	0.000
682	A	719	THR	0	-0.038	-0.011	49.532	0.002	0.002	0.000	0.000	0.000	0.000
683	A	720	ARG	1	0.779	0.915	52.888	0.053	0.053	0.000	0.000	0.000	0.000
684	A	721	GLN	0	0.050	0.013	56.487	0.002	0.002	0.000	0.000	0.000	0.000
685	A	722	GLU	-1	-0.776	-0.836	59.255	-0.038	-0.038	0.000	0.000	0.000	0.000
686	A	723	PRO	0	0.007	-0.012	62.453	0.000	0.000	0.000	0.000	0.000	0.000
687	A	724	GLU	-1	-0.811	-0.907	60.065	-0.047	-0.047	0.000	0.000	0.000	0.000
688	A	725	THR	0	-0.009	-0.013	60.693	-0.002	-0.002	0.000	0.000	0.000	0.000
689	A	726	ILE	0	0.029	0.014	62.688	0.000	0.000	0.000	0.000	0.000	0.000
690	A	727	ALA	0	-0.020	-0.010	66.323	0.000	0.000	0.000	0.000	0.000	0.000
691	A	728	ALA	0	-0.006	-0.006	63.485	0.000	0.000	0.000	0.000	0.000	0.000
692	A	729	LEU	0	0.028	0.015	62.196	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	730	LYS	1	1.005	1.011	65.891	0.035	0.035	0.000	0.000	0.000	0.000
694	A	731	VAL	0	-0.049	-0.027	67.113	0.001	0.001	0.000	0.000	0.000	0.000
695	A	732	LEU	0	-0.006	0.011	63.473	0.000	0.000	0.000	0.000	0.000	0.000
696	A	733	VAL	0	0.033	0.029	67.448	0.000	0.000	0.000	0.000	0.000	0.000
697	A	734	ALA	0	-0.018	-0.009	70.030	0.001	0.001	0.000	0.000	0.000	0.000
698	A	735	ALA	0	-0.021	-0.015	69.682	0.001	0.001	0.000	0.000	0.000	0.000
699	A	736	THR	0	0.003	-0.011	68.714	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	737	LYS	1	0.820	0.892	70.979	0.039	0.039	0.000	0.000	0.000	0.000
701	A	738	GLU	-1	-0.858	-0.915	74.361	-0.039	-0.039	0.000	0.000	0.000	0.000
702	A	739	VAL	0	-0.024	-0.022	70.868	0.001	0.001	0.000	0.000	0.000	0.000
703	A	740	ARG	1	0.706	0.812	70.557	0.043	0.043	0.000	0.000	0.000	0.000
704	A	741	GLN	0	-0.057	-0.008	75.607	0.001	0.001	0.000	0.000	0.000	0.000
705	A	742	LYS	1	0.734	0.877	74.121	0.043	0.043	0.000	0.000	0.000	0.000

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