FMO DATABASE

FMODB ID: 5N3KZ

Calculation Name: 4AEE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AEE

Chain ID: A

ChEMBL ID:

UniProt ID: A3DM60

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	685
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19006354.325379
FMO2-HF: Nuclear repulsion	18722373.097264
FMO2-HF: Total energy	-283981.228115
FMO2-MP2: Total energy	-284816.986861

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:MET)

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

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.
-35.449	-31.54	31.938	-18.236	-17.609	-0.092

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.003

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	0.928	0.964	3.168	-3.795	-0.548	0.071	-1.550	-1.768	0.000
4	A	4	ILE	0	0.012	0.002	5.080	-0.389	-0.348	-0.001	-0.005	-0.035	0.000
5	A	5	ILE	0	-0.048	-0.030	7.767	0.146	0.146	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.041	0.026	10.503	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.798	0.897	14.019	-0.190	-0.190	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.746	-0.826	16.899	0.203	0.203	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.000	-0.005	19.038	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.040	-0.030	22.115	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.048	0.017	25.720	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.808	0.882	28.327	-0.111	-0.111	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.010	0.012	25.896	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.702	0.840	25.947	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.879	0.944	20.564	-0.163	-0.163	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.022	0.014	20.920	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.740	0.832	17.165	-0.146	-0.146	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.031	-0.005	13.178	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.001	0.002	11.454	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.001	7.272	0.105	0.105	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.911	0.968	5.514	-1.640	-1.640	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.016	-0.006	4.853	-0.203	-0.045	-0.001	-0.058	-0.099	0.000
23	A	23	THR	0	-0.039	-0.029	2.386	-2.358	-0.944	0.720	-0.584	-1.550	0.003
24	A	24	ARG	1	0.992	1.023	2.577	4.111	4.849	2.400	-1.272	-1.866	-0.013
25	A	25	HIS	0	0.038	0.012	4.621	-0.134	-0.039	-0.001	-0.013	-0.081	0.000
26	A	26	TRP	0	-0.047	-0.047	7.380	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.004	0.007	10.214	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.038	0.008	13.051	0.055	0.055	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.013	-0.007	14.221	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.043	-0.010	13.859	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.859	0.920	15.796	0.056	0.056	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.033	-0.022	15.642	0.068	0.068	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.014	0.009	8.926	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.041	-0.030	12.036	0.121	0.121	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.004	0.009	7.145	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.002	0.030	9.876	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.047	-0.004	10.149	-0.088	-0.088	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.848	-0.917	12.374	-0.273	-0.273	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.013	-0.012	8.659	0.037	0.037	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.038	-0.041	12.300	0.033	0.033	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.012	-0.009	14.399	0.024	0.024	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.028	0.008	14.455	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.041	0.022	15.973	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.016	0.023	15.053	0.024	0.024	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.022	-0.012	15.840	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.018	0.027	16.849	0.035	0.035	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.017	-0.011	12.560	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.834	0.910	13.351	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.040	0.001	6.550	0.018	0.018	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.830	0.880	11.122	-0.292	-0.292	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.846	0.918	11.372	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.015	-0.008	11.179	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.878	-0.940	11.629	0.332	0.332	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.809	-0.885	11.861	0.051	0.051	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.019	-0.014	6.382	0.034	0.034	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.009	0.013	7.564	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.031	-0.030	6.609	0.383	0.383	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.033	0.011	8.261	-0.191	-0.191	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.002	-0.002	9.076	0.200	0.200	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.006	0.011	10.870	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.892	0.940	12.595	-0.195	-0.195	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.001	0.001	11.499	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	63	TRP	0	0.054	0.013	15.494	0.036	0.036	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.049	0.025	15.655	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.012	0.015	15.292	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.820	-0.915	13.649	-0.469	-0.469	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.073	-0.041	11.521	0.051	0.051	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.006	-0.005	10.867	-0.134	-0.134	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.090	-0.089	2.977	-0.210	1.131	0.015	-0.755	-0.600	0.003
70	A	70	GLY	0	0.052	0.021	6.781	-0.318	-0.318	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.025	-0.024	2.656	-1.957	-0.612	0.464	-0.745	-1.064	0.006
72	A	72	GLN	0	0.005	0.008	8.230	-0.167	-0.167	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.003	-0.003	10.250	0.095	0.095	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.765	-0.875	13.280	-0.116	-0.116	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.000	0.003	16.924	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.802	-0.885	15.412	-0.413	-0.413	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.033	-0.031	15.344	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.934	-0.961	16.282	-0.389	-0.389	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.110	-0.061	13.155	-0.092	-0.092	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.025	0.001	10.340	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.039	-0.006	8.169	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.756	-0.846	1.772	-14.169	-25.018	22.493	-7.532	-4.112	-0.056
83	A	83	PRO	0	-0.049	-0.020	4.179	-0.226	-0.052	-0.001	-0.020	-0.153	0.000
84	A	84	ASP	-1	-0.873	-0.942	2.022	-16.082	-10.558	5.770	-5.498	-5.796	-0.034
85	A	85	ASN	0	-0.108	-0.064	3.755	0.737	1.378	0.010	-0.203	-0.448	-0.001
86	A	86	GLU	-1	-0.864	-0.927	5.332	-0.718	-0.678	-0.001	-0.001	-0.037	0.000
87	A	87	GLU	-1	-0.904	-0.943	8.176	-0.431	-0.431	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.854	0.907	9.108	0.961	0.961	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.797	0.875	11.654	0.526	0.526	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.169	-0.075	13.655	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.044	0.025	15.146	0.050	0.050	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.020	-0.014	17.591	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.033	0.016	19.816	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.019	-0.020	21.251	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.029	0.014	23.459	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.029	0.006	25.158	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.030	0.028	24.592	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.846	-0.895	25.408	-0.158	-0.158	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.006	0.013	23.339	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.953	0.980	19.549	0.329	0.329	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.963	0.993	14.745	0.476	0.476	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.033	0.024	10.420	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.088	0.047	6.226	0.054	0.054	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.779	0.901	8.222	0.882	0.882	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.008	0.021	7.666	-0.282	-0.282	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.009	-0.003	8.948	0.157	0.157	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.049	-0.013	10.070	0.070	0.070	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.973	0.977	11.967	0.087	0.087	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.809	-0.918	14.916	0.052	0.052	0.000	0.000	0.000	0.000
110	A	111	PRO	0	-0.075	-0.028	18.009	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.906	-0.949	19.631	0.077	0.077	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.012	-0.018	21.969	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.048	0.026	24.428	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.041	0.012	26.472	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.878	-0.921	22.303	0.151	0.151	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.846	0.927	22.599	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.029	-0.002	24.564	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.060	-0.034	22.478	0.015	0.015	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.002	0.003	26.719	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.000	0.020	23.007	0.008	0.008	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.774	-0.867	27.181	0.101	0.101	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.798	-0.876	23.798	0.134	0.134	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.036	0.014	27.751	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.018	0.011	28.134	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.019	-0.014	24.791	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.005	0.000	30.133	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.046	-0.002	32.801	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.867	0.936	35.194	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.016	-0.017	38.474	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.046	-0.021	40.666	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.064	0.038	44.343	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.900	-0.910	42.901	0.015	0.015	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.038	-0.042	37.861	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.026	-0.006	35.361	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.021	0.007	34.514	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.810	0.891	30.936	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.004	0.018	30.614	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.027	-0.011	25.243	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.040	0.018	28.497	0.011	0.011	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.028	0.027	26.796	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.061	0.010	28.711	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.859	-0.915	27.863	0.014	0.014	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.081	-0.031	30.942	0.007	0.007	0.000	0.000	0.000	0.000
144	A	145	ASN	0	0.021	0.007	33.556	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.821	-0.909	36.310	0.010	0.010	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.004	0.017	34.318	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.014	0.023	37.532	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.034	-0.016	37.800	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.786	-0.868	39.916	0.046	0.046	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.010	-0.017	41.022	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.018	-0.022	43.055	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.034	-0.012	45.205	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.781	-0.870	46.248	0.027	0.027	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.027	0.005	43.542	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.818	0.894	43.379	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.867	-0.933	42.250	0.016	0.016	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.059	-0.020	38.036	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.000	0.000	40.038	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.047	-0.029	38.204	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.905	0.924	35.543	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	HIS	1	0.792	0.914	31.903	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.066	0.039	30.106	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.020	-0.028	24.907	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.020	0.016	24.860	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.899	-0.950	24.960	-0.059	-0.059	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.111	-0.053	23.028	0.019	0.019	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.002	0.002	27.353	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.016	-0.013	28.439	0.008	0.008	0.000	0.000	0.000	0.000
169	A	170	TYR	0	0.026	0.008	31.103	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.021	0.009	34.121	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.003	-0.026	35.455	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.025	-0.007	38.499	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.026	-0.008	40.728	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	PRO	0	0.058	0.026	43.398	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.037	0.022	43.905	0.004	0.004	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.863	0.933	43.810	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.007	0.015	44.027	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.030	0.013	41.341	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.004	0.006	38.484	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.948	0.975	39.354	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.029	-0.043	33.110	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.850	0.930	36.212	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.016	0.003	33.194	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.012	0.012	36.961	0.004	0.004	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.019	0.001	32.566	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.002	-0.012	37.648	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.027	-0.008	30.680	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.015	-0.006	33.233	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.907	-0.947	37.052	0.026	0.026	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.883	0.950	38.059	-0.054	-0.054	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.927	0.984	38.781	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.030	-0.006	33.857	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.022	-0.003	36.243	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.032	-0.019	26.756	0.008	0.008	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.059	-0.009	32.924	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.814	-0.901	31.712	0.119	0.119	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.765	-0.858	30.037	0.109	0.109	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.007	0.016	28.962	0.009	0.009	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.001	0.008	29.388	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.015	-0.024	31.441	0.006	0.006	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.826	-0.928	34.407	0.059	0.059	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.059	-0.036	37.407	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.023	0.029	33.637	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.010	-0.022	35.806	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	206	TYR	0	-0.097	-0.076	36.238	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.015	0.027	32.043	0.005	0.005	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.023	-0.025	35.519	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.019	0.010	34.255	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.019	0.000	36.963	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.030	0.003	38.328	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.920	0.951	39.798	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.005	-0.019	34.756	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.020	0.030	34.628	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.066	0.047	31.887	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.046	-0.013	35.123	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.052	-0.018	37.308	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.900	-0.948	40.627	0.020	0.020	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.994	0.989	43.945	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.013	-0.009	41.403	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.884	0.915	39.561	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	222	TRP	0	-0.010	-0.029	40.401	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	TYR	0	0.001	-0.018	36.005	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.076	0.007	36.558	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.035	0.019	38.706	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.047	-0.029	39.420	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.031	0.019	40.363	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.028	0.001	36.586	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.012	-0.041	40.728	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	GLN	0	0.016	0.028	35.463	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	ILE	0	0.022	0.005	40.004	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	PHE	0	0.050	0.018	37.451	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.029	-0.001	41.079	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.736	-0.861	43.044	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.041	-0.039	43.421	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.005	0.006	45.543	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.768	-0.880	47.406	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	238	ASN	0	0.020	0.042	50.736	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.030	-0.032	52.992	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.827	-0.905	54.681	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.033	-0.020	55.677	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.102	-0.048	57.687	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.017	-0.019	52.309	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.931	-0.941	52.052	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.010	-0.001	48.681	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	PRO	0	-0.009	-0.003	49.968	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.070	-0.040	50.304	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.829	0.919	49.679	0.034	0.034	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.036	-0.008	45.285	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.970	0.995	48.776	0.048	0.048	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.942	0.997	49.051	0.038	0.038	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.134	-0.122	48.327	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.028	-0.004	46.788	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	PRO	0	-0.010	0.004	43.648	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.798	0.892	42.002	0.058	0.058	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.752	-0.859	42.250	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	257	TYR	0	0.005	-0.012	37.299	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.029	0.009	41.539	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	TYR	0	0.038	0.015	43.373	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.023	-0.017	45.830	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.004	-0.018	47.448	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.042	0.005	47.923	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.698	-0.854	47.726	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.017	-0.018	46.482	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.048	0.026	49.821	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.023	0.003	51.521	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.052	-0.036	45.934	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	MET	0	-0.007	0.012	50.315	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.792	0.889	53.149	0.028	0.028	0.000	0.000	0.000	0.000
269	A	270	HIS	1	0.808	0.897	51.895	0.027	0.027	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.019	0.011	51.965	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.847	-0.923	53.361	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	273	HIS	1	0.829	0.914	49.096	0.031	0.031	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.019	-0.007	47.392	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.831	-0.918	50.542	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.832	-0.880	53.050	-0.024	-0.024	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.046	-0.015	46.431	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.037	0.012	49.847	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.039	-0.022	44.744	0.001	0.001	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.762	-0.861	44.755	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.022	-0.004	40.580	0.003	0.003	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.031	0.016	42.454	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.097	-0.071	34.462	0.001	0.001	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.009	0.002	39.751	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.028	-0.009	37.273	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	PRO	0	-0.026	0.007	35.528	0.004	0.004	0.000	0.000	0.000	0.000
286	A	287	ILE	0	0.033	0.005	38.384	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	PHE	0	-0.016	-0.010	37.418	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	SER	0	0.054	0.043	41.124	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.019	-0.012	37.995	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.022	0.003	38.637	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.050	-0.045	37.365	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	293	TYR	0	0.008	0.000	38.131	0.002	0.002	0.000	0.000	0.000	0.000
293	A	294	HIS	0	-0.021	-0.014	34.635	0.005	0.005	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.844	0.932	37.792	0.040	0.040	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.014	-0.039	32.269	0.002	0.002	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.767	-0.859	32.861	-0.057	-0.057	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.006	0.010	34.819	0.002	0.002	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.013	-0.011	36.307	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.756	-0.858	38.993	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	301	TYR	0	-0.047	-0.040	32.691	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	302	LYS	1	0.822	0.901	39.460	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.007	-0.031	43.020	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	ILE	0	-0.050	-0.023	43.803	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.789	-0.900	43.528	-0.033	-0.033	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.992	0.998	45.488	0.030	0.030	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.009	-0.009	46.376	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.070	-0.019	43.837	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.053	0.033	48.515	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.028	-0.034	50.287	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.005	-0.009	47.448	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.814	-0.898	50.882	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.794	-0.869	52.235	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	314	PHE	0	-0.005	-0.006	44.845	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.782	-0.911	49.749	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.759	0.867	51.745	0.014	0.014	0.000	0.000	0.000	0.000
316	A	317	LEU	0	0.021	0.000	47.916	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.024	-0.004	47.380	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.001	0.003	50.004	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	VAL	0	0.020	0.008	53.465	0.001	0.001	0.000	0.000	0.000	0.000
320	A	321	LEU	0	0.022	0.021	47.432	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	HIS	1	0.847	0.904	46.997	0.007	0.007	0.000	0.000	0.000	0.000
322	A	323	SER	0	-0.075	-0.028	51.650	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.834	0.907	52.936	0.014	0.014	0.000	0.000	0.000	0.000
324	A	325	LYS	1	0.842	0.915	51.373	0.009	0.009	0.000	0.000	0.000	0.000
325	A	326	ILE	0	-0.018	0.007	47.132	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.836	0.916	44.019	0.004	0.004	0.000	0.000	0.000	0.000
327	A	328	ILE	0	0.005	-0.004	43.398	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	329	VAL	0	-0.030	-0.006	37.040	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	LEU	0	0.035	0.015	39.107	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.722	-0.826	33.486	-0.043	-0.043	0.000	0.000	0.000	0.000
331	A	332	ILE	0	0.001	0.009	33.123	0.001	0.001	0.000	0.000	0.000	0.000
332	A	333	THR	0	0.022	0.011	31.014	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	MET	0	-0.012	0.016	29.222	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	HIS	0	-0.026	-0.008	23.057	0.004	0.004	0.000	0.000	0.000	0.000
335	A	336	HIS	0	0.040	0.020	26.737	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	THR	0	0.007	0.020	28.954	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	ASN	0	0.039	0.020	32.274	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	339	PRO	0	0.017	0.011	32.973	0.005	0.005	0.000	0.000	0.000	0.000
339	A	340	CYS	0	-0.063	-0.014	35.200	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	ASN	0	-0.023	0.000	35.520	0.006	0.006	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.773	-0.895	37.943	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.024	-0.016	34.866	0.001	0.001	0.000	0.000	0.000	0.000
343	A	344	PHE	0	-0.019	-0.008	30.525	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	VAL	0	0.025	0.015	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.860	0.923	38.513	0.005	0.005	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.028	0.001	33.261	0.002	0.002	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.060	-0.042	33.318	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.796	0.888	36.173	0.020	0.020	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.950	-0.973	37.326	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.016	0.031	34.945	0.002	0.002	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.910	-0.975	29.035	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	353	ASN	0	-0.047	-0.028	31.389	0.002	0.002	0.000	0.000	0.000	0.000
353	A	354	SER	0	0.068	0.036	32.944	0.004	0.004	0.000	0.000	0.000	0.000
354	A	355	PRO	0	-0.017	-0.025	32.842	0.001	0.001	0.000	0.000	0.000	0.000
355	A	356	TYR	0	0.091	0.020	33.203	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	TRP	0	0.034	0.041	28.177	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.931	-0.974	27.223	0.025	0.025	0.000	0.000	0.000	0.000
358	A	359	MET	0	-0.058	-0.003	28.640	0.007	0.007	0.000	0.000	0.000	0.000
359	A	360	PHE	0	0.010	0.005	27.923	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.019	0.006	22.726	0.012	0.012	0.000	0.000	0.000	0.000
361	A	362	PHE	0	0.014	0.012	24.487	-0.017	-0.017	0.000	0.000	0.000	0.000
362	A	363	LEU	0	-0.027	-0.005	20.742	0.007	0.007	0.000	0.000	0.000	0.000
363	A	364	SER	0	0.002	-0.004	23.881	0.005	0.005	0.000	0.000	0.000	0.000
364	A	365	PRO	0	0.018	0.015	25.968	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	366	PRO	0	-0.020	0.010	29.757	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	367	PRO	0	-0.010	-0.017	31.429	0.006	0.006	0.000	0.000	0.000	0.000
367	A	368	LYS	1	0.933	0.938	34.897	0.041	0.041	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.775	-0.880	37.904	-0.045	-0.045	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.026	-0.004	33.797	0.000	0.000	0.000	0.000	0.000	0.000
370	A	371	VAL	0	0.024	0.014	34.651	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.876	-0.941	37.193	-0.025	-0.025	0.000	0.000	0.000	0.000
372	A	373	LEU	0	-0.053	-0.016	38.978	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	MET	0	-0.020	-0.025	33.193	0.001	0.001	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.007	0.000	38.739	0.001	0.001	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.938	0.990	40.903	0.041	0.041	0.000	0.000	0.000	0.000
376	A	377	TYR	0	-0.098	-0.062	40.862	0.001	0.001	0.000	0.000	0.000	0.000
377	A	378	ILE	0	-0.042	-0.033	37.074	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	ASP	-1	-0.855	-0.894	40.897	-0.021	-0.021	0.000	0.000	0.000	0.000
379	A	380	GLY	0	0.066	0.019	43.502	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.995	-0.986	46.229	-0.019	-0.019	0.000	0.000	0.000	0.000
381	A	382	GLU	-1	-0.968	-0.982	47.224	-0.032	-0.032	0.000	0.000	0.000	0.000
382	A	384	ARG	1	0.878	0.942	43.182	0.035	0.035	0.000	0.000	0.000	0.000
383	A	385	SER	0	0.089	0.006	37.623	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	386	ARG	1	0.866	0.921	36.063	0.058	0.058	0.000	0.000	0.000	0.000
385	A	387	GLU	-1	-0.822	-0.895	39.851	-0.048	-0.048	0.000	0.000	0.000	0.000
386	A	388	LEU	0	0.043	0.033	35.505	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	389	TYR	0	-0.021	-0.026	33.146	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	390	LYS	1	0.816	0.901	38.188	0.049	0.049	0.000	0.000	0.000	0.000
389	A	391	LEU	0	-0.034	-0.005	39.131	0.000	0.000	0.000	0.000	0.000	0.000
390	A	392	ASP	-1	-0.822	-0.911	38.153	-0.082	-0.082	0.000	0.000	0.000	0.000
391	A	393	TYR	0	0.015	0.000	31.455	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	394	PHE	0	0.010	0.001	33.475	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	395	ARG	1	0.817	0.915	32.855	0.080	0.080	0.000	0.000	0.000	0.000
394	A	396	ASN	0	-0.022	-0.004	32.397	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	397	ASN	0	-0.041	-0.015	29.196	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	398	LYS	1	0.951	0.974	21.684	0.210	0.210	0.000	0.000	0.000	0.000
397	A	399	PRO	0	0.007	0.005	26.234	0.005	0.005	0.000	0.000	0.000	0.000
398	A	400	PHE	0	0.024	0.019	26.048	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	401	TYR	0	-0.014	-0.031	25.647	0.009	0.009	0.000	0.000	0.000	0.000
400	A	402	GLU	-1	-0.762	-0.873	20.160	-0.060	-0.060	0.000	0.000	0.000	0.000
401	A	403	ALA	0	0.026	0.002	23.506	0.012	0.012	0.000	0.000	0.000	0.000
402	A	404	PHE	0	-0.018	0.000	23.683	-0.017	-0.017	0.000	0.000	0.000	0.000
403	A	405	PHE	0	-0.007	-0.010	20.534	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	406	ASN	0	-0.065	-0.041	21.372	0.008	0.008	0.000	0.000	0.000	0.000
405	A	407	ILE	0	0.023	0.023	25.108	0.002	0.002	0.000	0.000	0.000	0.000
406	A	408	TRP	0	0.042	0.021	28.664	0.012	0.012	0.000	0.000	0.000	0.000
407	A	409	LEU	0	-0.035	-0.014	31.042	0.006	0.006	0.000	0.000	0.000	0.000
408	A	410	MET	0	-0.063	-0.029	28.886	0.002	0.002	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.051	0.031	27.994	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	412	LYS	1	0.840	0.920	19.809	0.046	0.046	0.000	0.000	0.000	0.000
411	A	413	PHE	0	0.014	0.001	26.435	0.003	0.003	0.000	0.000	0.000	0.000
412	A	414	ASN	0	-0.018	-0.008	24.291	0.004	0.004	0.000	0.000	0.000	0.000
413	A	415	HIS	0	-0.032	-0.041	22.713	0.008	0.008	0.000	0.000	0.000	0.000
414	A	416	ASP	-1	-0.792	-0.868	20.383	0.110	0.110	0.000	0.000	0.000	0.000
415	A	417	ASN	0	-0.027	-0.030	23.576	0.013	0.013	0.000	0.000	0.000	0.000
416	A	418	PRO	0	0.051	0.026	27.272	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	419	ARG	1	0.922	0.981	29.488	-0.039	-0.039	0.000	0.000	0.000	0.000
418	A	420	THR	0	0.008	0.001	28.393	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	421	VAL	0	-0.025	-0.011	28.708	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	422	ASP	-1	-0.864	-0.941	31.304	0.035	0.035	0.000	0.000	0.000	0.000
421	A	423	TYR	0	0.003	0.009	33.546	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	424	PHE	0	0.061	0.014	31.082	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	425	ILE	0	-0.036	0.012	33.631	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	426	ASP	-1	-0.840	-0.901	36.359	0.006	0.006	0.000	0.000	0.000	0.000
425	A	427	ILE	0	-0.001	-0.003	36.181	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	428	THR	0	-0.046	-0.037	36.363	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	429	LYS	1	0.910	0.958	38.856	-0.024	-0.024	0.000	0.000	0.000	0.000
428	A	430	PHE	0	0.068	0.048	42.076	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	431	TRP	0	0.027	-0.018	40.334	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	432	ILE	0	-0.038	-0.001	40.196	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	433	ASP	-1	-0.929	-0.961	43.951	0.007	0.007	0.000	0.000	0.000	0.000
432	A	434	LYS	1	0.741	0.872	46.059	0.001	0.001	0.000	0.000	0.000	0.000
433	A	435	GLY	0	-0.014	0.008	46.963	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	436	ILE	0	-0.072	-0.038	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	437	ASP	-1	-0.774	-0.875	42.715	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	438	GLY	0	0.031	-0.002	38.656	0.002	0.002	0.000	0.000	0.000	0.000
437	A	439	PHE	0	-0.001	0.004	34.638	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	440	ARG	1	0.736	0.838	29.891	0.055	0.055	0.000	0.000	0.000	0.000
439	A	441	ILE	0	-0.009	-0.010	28.194	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	442	ASP	-1	-0.773	-0.912	28.960	-0.065	-0.065	0.000	0.000	0.000	0.000
441	A	443	VAL	0	-0.024	-0.029	23.390	0.004	0.004	0.000	0.000	0.000	0.000
442	A	444	ALA	0	0.037	0.024	24.354	0.005	0.005	0.000	0.000	0.000	0.000
443	A	445	MET	0	-0.064	-0.017	20.090	0.009	0.009	0.000	0.000	0.000	0.000
444	A	446	GLY	0	0.010	0.002	19.645	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	447	ILE	0	-0.075	-0.024	20.968	0.008	0.008	0.000	0.000	0.000	0.000
446	A	448	HIS	0	0.053	0.055	17.027	-0.008	-0.008	0.000	0.000	0.000	0.000
447	A	449	TYR	0	0.023	-0.008	16.958	0.008	0.008	0.000	0.000	0.000	0.000
448	A	450	SER	0	-0.035	-0.032	21.109	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	451	TRP	0	-0.018	0.007	22.985	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	452	MET	0	0.013	0.003	24.411	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	453	LYS	1	0.872	0.936	25.000	-0.093	-0.093	0.000	0.000	0.000	0.000
452	A	454	GLN	0	-0.008	-0.017	25.904	-0.005	-0.005	0.000	0.000	0.000	0.000
453	A	455	TYR	0	0.020	-0.013	29.052	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	456	TYR	0	-0.027	-0.027	29.294	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	457	GLU	-1	-0.852	-0.924	29.756	0.068	0.068	0.000	0.000	0.000	0.000
456	A	458	TYR	0	0.035	0.043	32.280	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	459	ILE	0	0.017	0.000	34.467	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	460	LYS	1	0.763	0.883	33.651	-0.019	-0.019	0.000	0.000	0.000	0.000
459	A	461	ASN	0	-0.080	-0.054	35.357	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	462	THR	0	-0.056	-0.018	38.327	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	463	TYR	0	0.018	-0.010	39.504	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	464	PRO	0	0.026	0.017	39.392	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	465	ASP	-1	-0.891	-0.946	39.718	0.010	0.010	0.000	0.000	0.000	0.000
464	A	466	PHE	0	0.040	0.035	36.350	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	467	LEU	0	-0.040	-0.003	35.104	0.003	0.003	0.000	0.000	0.000	0.000
466	A	468	VAL	0	0.021	0.013	30.984	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	469	LEU	0	-0.014	-0.011	31.139	0.001	0.001	0.000	0.000	0.000	0.000
468	A	470	GLY	0	0.054	0.028	27.871	0.000	0.000	0.000	0.000	0.000	0.000
469	A	471	GLU	-1	-0.855	-0.940	26.573	-0.082	-0.082	0.000	0.000	0.000	0.000
470	A	472	LEU	0	-0.038	-0.021	22.822	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	473	ALA	0	0.016	0.010	21.431	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	474	GLU	-1	-0.793	-0.901	17.275	-0.167	-0.167	0.000	0.000	0.000	0.000
473	A	475	ASN	0	-0.007	-0.014	20.057	0.026	0.026	0.000	0.000	0.000	0.000
474	A	476	PRO	0	0.084	0.024	21.636	0.011	0.011	0.000	0.000	0.000	0.000
475	A	477	ARG	1	0.859	0.930	19.194	0.047	0.047	0.000	0.000	0.000	0.000
476	A	478	ILE	0	-0.081	-0.017	17.531	0.016	0.016	0.000	0.000	0.000	0.000
477	A	479	TYR	0	0.006	-0.030	18.498	0.012	0.012	0.000	0.000	0.000	0.000
478	A	480	MET	0	-0.021	0.011	23.235	0.002	0.002	0.000	0.000	0.000	0.000
479	A	481	ASP	-1	-0.916	-0.943	24.979	0.064	0.064	0.000	0.000	0.000	0.000
480	A	482	TYR	0	-0.085	-0.050	21.285	0.009	0.009	0.000	0.000	0.000	0.000
481	A	483	PHE	0	0.056	0.024	24.261	-0.006	-0.006	0.000	0.000	0.000	0.000
482	A	484	ASP	-1	-0.780	-0.850	29.263	0.017	0.017	0.000	0.000	0.000	0.000
483	A	485	SER	0	-0.065	-0.074	31.310	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	486	ALA	0	0.059	0.035	26.832	0.001	0.001	0.000	0.000	0.000	0.000
485	A	487	MET	0	-0.023	0.009	28.832	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	488	ASN	0	0.001	-0.005	27.822	-0.013	-0.013	0.000	0.000	0.000	0.000
487	A	489	TYR	0	0.051	0.011	25.748	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	490	TYR	0	-0.018	0.007	21.746	-0.014	-0.014	0.000	0.000	0.000	0.000
489	A	491	LEU	0	-0.012	-0.002	25.542	-0.006	-0.006	0.000	0.000	0.000	0.000
490	A	492	ARG	1	0.930	0.966	28.974	0.100	0.100	0.000	0.000	0.000	0.000
491	A	493	LYS	1	0.863	0.933	21.348	0.201	0.201	0.000	0.000	0.000	0.000
492	A	494	ALA	0	0.002	0.003	27.342	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	495	ILE	0	0.024	-0.004	28.464	0.000	0.000	0.000	0.000	0.000	0.000
494	A	496	LEU	0	0.012	0.007	30.144	0.001	0.001	0.000	0.000	0.000	0.000
495	A	497	GLU	-1	-0.787	-0.881	24.878	-0.179	-0.179	0.000	0.000	0.000	0.000
496	A	498	LEU	0	-0.005	0.019	29.660	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	499	LEU	0	-0.027	-0.026	32.357	0.002	0.002	0.000	0.000	0.000	0.000
498	A	500	ILE	0	-0.031	-0.005	33.599	0.005	0.005	0.000	0.000	0.000	0.000
499	A	501	TYR	0	-0.046	-0.064	29.385	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	502	LYS	1	0.805	0.911	31.749	0.083	0.083	0.000	0.000	0.000	0.000
501	A	503	ARG	1	0.834	0.901	24.941	0.186	0.186	0.000	0.000	0.000	0.000
502	A	504	ILE	0	-0.048	-0.007	26.573	-0.007	-0.007	0.000	0.000	0.000	0.000
503	A	505	ASP	-1	-0.756	-0.884	29.467	-0.080	-0.080	0.000	0.000	0.000	0.000
504	A	506	LEU	0	-0.021	-0.018	31.584	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	507	ASN	0	0.017	0.000	31.950	0.010	0.010	0.000	0.000	0.000	0.000
506	A	508	GLU	-1	-0.766	-0.878	25.175	-0.135	-0.135	0.000	0.000	0.000	0.000
507	A	509	PHE	0	-0.006	-0.001	28.053	0.001	0.001	0.000	0.000	0.000	0.000
508	A	510	ILE	0	0.012	-0.001	29.857	0.003	0.003	0.000	0.000	0.000	0.000
509	A	511	SER	0	0.033	0.026	25.691	0.012	0.012	0.000	0.000	0.000	0.000
510	A	512	ARG	1	0.751	0.862	24.277	0.148	0.148	0.000	0.000	0.000	0.000
511	A	513	ILE	0	0.044	0.011	26.510	0.005	0.005	0.000	0.000	0.000	0.000
512	A	514	ASN	0	-0.011	0.003	28.884	0.012	0.012	0.000	0.000	0.000	0.000
513	A	515	ASN	0	0.010	0.018	21.165	0.021	0.021	0.000	0.000	0.000	0.000
514	A	516	VAL	0	-0.035	-0.005	24.242	0.002	0.002	0.000	0.000	0.000	0.000
515	A	517	TYR	0	-0.017	-0.042	26.434	0.011	0.011	0.000	0.000	0.000	0.000
516	A	518	ALA	0	-0.033	-0.017	28.395	0.007	0.007	0.000	0.000	0.000	0.000
517	A	519	TYR	0	-0.002	-0.004	23.530	0.002	0.002	0.000	0.000	0.000	0.000
518	A	520	ILE	0	0.000	0.020	26.258	0.009	0.009	0.000	0.000	0.000	0.000
519	A	521	PRO	0	-0.008	0.008	28.497	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	522	HIS	0	0.063	0.040	32.030	-0.006	-0.006	0.000	0.000	0.000	0.000
521	A	523	TYR	0	0.052	0.013	33.672	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	524	LYS	1	0.902	0.953	30.110	-0.027	-0.027	0.000	0.000	0.000	0.000
523	A	525	ALA	0	0.009	0.009	31.780	-0.006	-0.006	0.000	0.000	0.000	0.000
524	A	526	LEU	0	-0.037	-0.015	32.672	-0.005	-0.005	0.000	0.000	0.000	0.000
525	A	527	SER	0	0.003	-0.009	33.683	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	528	LEU	0	-0.079	-0.002	28.618	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	529	TYR	0	0.063	0.046	31.899	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	530	ASN	0	0.048	0.025	32.273	-0.009	-0.009	0.000	0.000	0.000	0.000
529	A	531	MET	0	-0.007	0.008	31.022	0.001	0.001	0.000	0.000	0.000	0.000
530	A	532	LEU	0	0.042	0.012	33.413	-0.005	-0.005	0.000	0.000	0.000	0.000
531	A	533	GLY	0	-0.010	-0.012	34.487	-0.007	-0.007	0.000	0.000	0.000	0.000
532	A	534	SER	0	-0.010	-0.022	31.677	0.004	0.004	0.000	0.000	0.000	0.000
533	A	535	HIS	1	0.934	0.984	32.238	0.063	0.063	0.000	0.000	0.000	0.000
534	A	536	ASP	-1	-0.851	-0.921	29.894	-0.084	-0.084	0.000	0.000	0.000	0.000
535	A	537	VAL	0	-0.085	-0.041	29.926	-0.011	-0.011	0.000	0.000	0.000	0.000
536	A	538	PRO	0	0.021	0.005	32.365	0.005	0.005	0.000	0.000	0.000	0.000
537	A	539	ARG	1	0.753	0.866	35.542	0.060	0.060	0.000	0.000	0.000	0.000
538	A	540	ILE	0	0.005	-0.002	35.753	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	541	LYS	1	0.874	0.935	38.147	0.051	0.051	0.000	0.000	0.000	0.000
540	A	542	SER	0	-0.001	-0.014	39.667	0.000	0.000	0.000	0.000	0.000	0.000
541	A	543	MET	0	-0.070	-0.015	33.493	-0.006	-0.006	0.000	0.000	0.000	0.000
542	A	544	VAL	0	-0.060	-0.027	37.737	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	545	GLN	0	-0.033	-0.007	39.713	0.003	0.003	0.000	0.000	0.000	0.000
544	A	546	ASN	0	0.034	0.006	42.716	0.004	0.004	0.000	0.000	0.000	0.000
545	A	547	ASN	0	0.012	0.002	44.103	0.000	0.000	0.000	0.000	0.000	0.000
546	A	548	LYS	1	0.900	0.937	45.994	0.045	0.045	0.000	0.000	0.000	0.000
547	A	549	LEU	0	0.007	0.002	39.258	0.002	0.002	0.000	0.000	0.000	0.000
548	A	550	LEU	0	0.058	0.042	40.724	0.000	0.000	0.000	0.000	0.000	0.000
549	A	551	LYS	1	0.859	0.913	42.124	0.042	0.042	0.000	0.000	0.000	0.000
550	A	552	LEU	0	-0.010	0.007	41.024	0.002	0.002	0.000	0.000	0.000	0.000
551	A	553	MET	0	-0.021	-0.005	36.196	0.001	0.001	0.000	0.000	0.000	0.000
552	A	554	TYR	0	0.061	0.015	39.095	0.000	0.000	0.000	0.000	0.000	0.000
553	A	555	VAL	0	-0.022	-0.010	41.421	0.003	0.003	0.000	0.000	0.000	0.000
554	A	556	LEU	0	-0.025	-0.018	35.565	0.003	0.003	0.000	0.000	0.000	0.000
555	A	557	ILE	0	-0.032	-0.020	34.715	0.002	0.002	0.000	0.000	0.000	0.000
556	A	558	PHE	0	0.007	-0.009	38.125	0.003	0.003	0.000	0.000	0.000	0.000
557	A	559	ALA	0	-0.032	0.012	40.138	0.003	0.003	0.000	0.000	0.000	0.000
558	A	560	LEU	0	-0.019	-0.019	33.627	0.003	0.003	0.000	0.000	0.000	0.000
559	A	561	PRO	0	-0.042	-0.001	34.799	0.001	0.001	0.000	0.000	0.000	0.000
560	A	562	GLY	0	0.023	0.001	35.140	-0.003	-0.003	0.000	0.000	0.000	0.000
561	A	563	SER	0	-0.001	0.013	35.920	0.003	0.003	0.000	0.000	0.000	0.000
562	A	564	PRO	0	-0.027	0.012	36.950	-0.004	-0.004	0.000	0.000	0.000	0.000
563	A	565	VAL	0	-0.031	-0.010	35.421	0.002	0.002	0.000	0.000	0.000	0.000
564	A	566	ILE	0	-0.033	-0.013	38.722	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	567	TYR	0	-0.047	-0.028	38.037	0.003	0.003	0.000	0.000	0.000	0.000
566	A	568	TYR	0	0.046	-0.003	40.062	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	569	GLY	0	0.073	0.032	43.222	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	570	ASP	-1	-0.867	-0.922	39.738	-0.061	-0.061	0.000	0.000	0.000	0.000
569	A	571	GLU	-1	-0.805	-0.877	43.476	-0.039	-0.039	0.000	0.000	0.000	0.000
570	A	572	ILE	0	-0.025	-0.010	46.321	0.002	0.002	0.000	0.000	0.000	0.000
571	A	573	GLY	0	0.024	0.015	45.903	0.000	0.000	0.000	0.000	0.000	0.000
572	A	574	LEU	0	-0.012	-0.001	44.098	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	575	GLU	-1	-0.831	-0.905	42.766	-0.066	-0.066	0.000	0.000	0.000	0.000
574	A	576	GLY	0	0.004	-0.018	41.127	0.002	0.002	0.000	0.000	0.000	0.000
575	A	577	GLY	0	-0.019	-0.012	37.908	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	578	ARG	1	0.894	0.936	29.661	0.145	0.145	0.000	0.000	0.000	0.000
577	A	579	ASP	-1	-0.848	-0.886	33.372	-0.085	-0.085	0.000	0.000	0.000	0.000
578	A	580	PRO	0	0.054	0.015	35.322	-0.005	-0.005	0.000	0.000	0.000	0.000
579	A	581	ASP	-1	-0.760	-0.870	38.007	-0.069	-0.069	0.000	0.000	0.000	0.000
580	A	582	ASN	0	-0.077	-0.044	34.782	0.005	0.005	0.000	0.000	0.000	0.000
581	A	583	ARG	1	0.817	0.895	33.824	0.081	0.081	0.000	0.000	0.000	0.000
582	A	584	ARG	1	0.893	0.957	40.917	0.069	0.069	0.000	0.000	0.000	0.000
583	A	585	PRO	0	0.028	0.021	44.431	0.001	0.001	0.000	0.000	0.000	0.000
584	A	586	MET	0	-0.002	0.032	47.391	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	587	ILE	0	-0.006	-0.001	48.249	0.001	0.001	0.000	0.000	0.000	0.000
586	A	588	TRP	0	-0.002	-0.023	50.029	0.002	0.002	0.000	0.000	0.000	0.000
587	A	589	ASP	-1	-0.831	-0.893	54.259	-0.032	-0.032	0.000	0.000	0.000	0.000
588	A	590	ARG	1	0.980	0.970	55.633	0.025	0.025	0.000	0.000	0.000	0.000
589	A	591	GLY	0	-0.019	0.003	56.845	0.000	0.000	0.000	0.000	0.000	0.000
590	A	592	ASN	0	-0.102	-0.067	53.577	-0.002	-0.002	0.000	0.000	0.000	0.000
591	A	593	TRP	0	-0.074	-0.036	52.095	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	594	ASP	-1	-0.845	-0.916	49.088	-0.045	-0.045	0.000	0.000	0.000	0.000
593	A	595	LEU	0	0.021	-0.011	51.075	0.000	0.000	0.000	0.000	0.000	0.000
594	A	596	GLU	-1	-0.807	-0.874	51.666	-0.038	-0.038	0.000	0.000	0.000	0.000
595	A	597	LEU	0	-0.012	-0.007	44.993	0.001	0.001	0.000	0.000	0.000	0.000
596	A	598	TYR	0	-0.012	-0.034	48.723	0.001	0.001	0.000	0.000	0.000	0.000
597	A	599	GLU	-1	-0.791	-0.909	50.403	-0.024	-0.024	0.000	0.000	0.000	0.000
598	A	600	HIS	0	-0.043	0.014	45.182	0.003	0.003	0.000	0.000	0.000	0.000
599	A	601	ILE	0	-0.005	-0.010	44.634	0.001	0.001	0.000	0.000	0.000	0.000
600	A	602	LYS	1	0.830	0.917	47.452	0.026	0.026	0.000	0.000	0.000	0.000
601	A	603	LYS	1	0.791	0.907	50.285	0.028	0.028	0.000	0.000	0.000	0.000
602	A	604	LEU	0	-0.040	-0.010	44.193	0.002	0.002	0.000	0.000	0.000	0.000
603	A	605	ILE	0	0.018	0.013	45.762	0.002	0.002	0.000	0.000	0.000	0.000
604	A	606	ARG	1	0.869	0.922	47.601	0.025	0.025	0.000	0.000	0.000	0.000
605	A	607	ILE	0	0.008	0.005	47.954	0.002	0.002	0.000	0.000	0.000	0.000
606	A	608	TYR	0	-0.003	-0.027	40.207	0.003	0.003	0.000	0.000	0.000	0.000
607	A	609	LYS	1	0.786	0.900	46.615	0.018	0.018	0.000	0.000	0.000	0.000
608	A	610	SER	0	-0.024	-0.002	49.180	0.001	0.001	0.000	0.000	0.000	0.000
609	A	611	CYS	0	-0.069	-0.016	48.335	0.002	0.002	0.000	0.000	0.000	0.000
610	A	612	ARG	1	0.985	0.989	47.200	0.002	0.002	0.000	0.000	0.000	0.000
611	A	613	SER	0	-0.018	-0.035	45.374	0.000	0.000	0.000	0.000	0.000	0.000
612	A	614	MET	0	-0.034	0.008	43.399	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	615	ARG	1	0.762	0.859	42.191	0.009	0.009	0.000	0.000	0.000	0.000
614	A	616	HIS	0	-0.011	-0.013	41.223	0.001	0.001	0.000	0.000	0.000	0.000
615	A	617	GLY	0	0.042	0.016	41.473	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	618	TYR	0	-0.103	-0.069	39.066	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	619	PHE	0	0.029	0.001	33.626	-0.002	-0.002	0.000	0.000	0.000	0.000
618	A	620	LEU	0	-0.012	0.004	37.611	0.002	0.002	0.000	0.000	0.000	0.000
619	A	621	VAL	0	-0.026	-0.017	34.315	-0.002	-0.002	0.000	0.000	0.000	0.000
620	A	622	GLU	-1	-0.873	-0.939	36.943	-0.018	-0.018	0.000	0.000	0.000	0.000
621	A	623	ASN	0	-0.023	-0.031	36.135	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	624	LEU	0	-0.017	-0.002	38.694	0.001	0.001	0.000	0.000	0.000	0.000
623	A	625	GLY	0	0.064	0.038	40.724	0.001	0.001	0.000	0.000	0.000	0.000
624	A	626	SER	0	0.022	-0.008	41.936	0.000	0.000	0.000	0.000	0.000	0.000
625	A	627	ASN	0	-0.031	-0.007	38.210	0.001	0.001	0.000	0.000	0.000	0.000
626	A	628	LEU	0	0.036	0.035	40.837	0.000	0.000	0.000	0.000	0.000	0.000
627	A	629	LEU	0	-0.008	-0.005	36.905	0.001	0.001	0.000	0.000	0.000	0.000
628	A	630	PHE	0	0.043	0.018	40.381	0.002	0.002	0.000	0.000	0.000	0.000
629	A	631	ILE	0	0.015	0.001	38.266	0.000	0.000	0.000	0.000	0.000	0.000
630	A	632	LYS	1	0.852	0.921	41.080	0.009	0.009	0.000	0.000	0.000	0.000
631	A	633	ARG	1	0.802	0.887	39.656	0.017	0.017	0.000	0.000	0.000	0.000
632	A	634	TRP	0	-0.020	-0.017	40.528	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	635	ILE	0	0.037	0.017	43.328	0.001	0.001	0.000	0.000	0.000	0.000
634	A	636	ASN	0	0.000	0.016	46.164	0.000	0.000	0.000	0.000	0.000	0.000
635	A	637	ASN	0	0.021	0.007	48.996	0.000	0.000	0.000	0.000	0.000	0.000
636	A	638	GLU	-1	-0.870	-0.905	49.606	-0.008	-0.008	0.000	0.000	0.000	0.000
637	A	639	GLU	-1	-0.786	-0.877	48.161	-0.006	-0.006	0.000	0.000	0.000	0.000
638	A	640	ILE	0	-0.002	-0.012	46.174	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	641	ILE	0	-0.042	-0.005	45.565	0.000	0.000	0.000	0.000	0.000	0.000
640	A	642	PHE	0	0.029	0.000	43.104	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	643	LEU	0	-0.018	0.007	44.105	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	644	LEU	0	0.031	0.001	40.388	0.000	0.000	0.000	0.000	0.000	0.000
643	A	645	ASN	0	0.027	0.031	42.559	-0.004	-0.004	0.000	0.000	0.000	0.000
644	A	646	VAL	0	-0.022	-0.014	37.782	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	647	SER	0	-0.031	-0.022	39.687	-0.005	-0.005	0.000	0.000	0.000	0.000
646	A	648	SER	0	0.052	0.004	42.095	0.002	0.002	0.000	0.000	0.000	0.000
647	A	649	LYS	1	0.844	0.924	42.602	0.058	0.058	0.000	0.000	0.000	0.000
648	A	650	ASP	-1	-0.758	-0.870	46.837	-0.041	-0.041	0.000	0.000	0.000	0.000
649	A	651	ILE	0	-0.045	-0.018	45.316	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	652	SER	0	0.004	-0.002	49.350	0.001	0.001	0.000	0.000	0.000	0.000
651	A	653	VAL	0	-0.014	-0.002	48.645	0.000	0.000	0.000	0.000	0.000	0.000
652	A	654	ASP	-1	-0.797	-0.881	51.271	-0.021	-0.021	0.000	0.000	0.000	0.000
653	A	655	LEU	0	-0.029	-0.014	51.206	0.001	0.001	0.000	0.000	0.000	0.000
654	A	656	LYS	1	0.892	0.947	53.800	0.016	0.016	0.000	0.000	0.000	0.000
655	A	657	LYS	1	0.816	0.892	54.900	0.017	0.017	0.000	0.000	0.000	0.000
656	A	658	LEU	0	0.091	0.061	57.935	0.001	0.001	0.000	0.000	0.000	0.000
657	A	659	GLY	0	0.001	-0.018	57.151	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	660	LYS	1	0.955	0.972	50.878	0.014	0.014	0.000	0.000	0.000	0.000
659	A	661	TYR	0	-0.045	-0.033	49.248	0.000	0.000	0.000	0.000	0.000	0.000
660	A	662	SER	0	-0.009	-0.023	54.336	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	663	PHE	0	0.053	0.019	55.282	0.000	0.000	0.000	0.000	0.000	0.000
662	A	664	ASP	-1	-0.792	-0.897	53.989	-0.024	-0.024	0.000	0.000	0.000	0.000
663	A	665	ILE	0	-0.008	0.051	50.592	0.000	0.000	0.000	0.000	0.000	0.000
664	A	666	TYR	0	-0.013	-0.021	49.442	0.000	0.000	0.000	0.000	0.000	0.000
665	A	667	ASN	0	-0.130	-0.099	52.530	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	668	GLU	-1	-0.869	-0.965	55.819	-0.015	-0.015	0.000	0.000	0.000	0.000
667	A	669	LYS	1	0.909	0.944	56.711	0.023	0.023	0.000	0.000	0.000	0.000
668	A	670	ASN	0	0.004	0.020	58.493	0.000	0.000	0.000	0.000	0.000	0.000
669	A	679	VAL	0	0.004	0.005	53.294	0.001	0.001	0.000	0.000	0.000	0.000
670	A	680	LEU	0	-0.015	-0.031	53.002	0.000	0.000	0.000	0.000	0.000	0.000
671	A	681	LEU	0	-0.059	0.015	46.670	0.000	0.000	0.000	0.000	0.000	0.000
672	A	682	ARG	1	0.949	0.955	50.131	0.035	0.035	0.000	0.000	0.000	0.000
673	A	683	GLY	0	0.070	0.036	46.574	0.000	0.000	0.000	0.000	0.000	0.000
674	A	684	TYR	0	-0.029	-0.033	40.736	0.000	0.000	0.000	0.000	0.000	0.000
675	A	685	GLY	0	-0.034	-0.014	45.145	0.001	0.001	0.000	0.000	0.000	0.000
676	A	686	PHE	0	0.001	-0.011	45.382	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	687	LEU	0	-0.025	-0.006	47.246	0.002	0.002	0.000	0.000	0.000	0.000
678	A	688	ILE	0	0.026	0.014	46.804	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	689	LEU	0	-0.012	0.005	49.147	0.001	0.001	0.000	0.000	0.000	0.000
680	A	690	GLY	0	0.114	0.064	50.198	0.000	0.000	0.000	0.000	0.000	0.000
681	A	691	SER	0	-0.052	-0.041	52.511	0.000	0.000	0.000	0.000	0.000	0.000
682	A	692	LYS	1	0.916	0.965	54.599	0.005	0.005	0.000	0.000	0.000	0.000
683	A	693	PRO	0	0.027	0.022	55.266	0.000	0.000	0.000	0.000	0.000	0.000
684	A	695	ASN	0	0.013	0.002	53.980	0.000	0.000	0.000	0.000	0.000	0.000
685	A	696	ILE	0	0.012	0.021	52.178	-0.001	-0.001	0.000	0.000	0.000	0.000

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