FMO DATABASE

FMODB ID: 4LJVN

Calculation Name: 2P6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P6R

Chain ID: A

ChEMBL ID:

UniProt ID: P0DMI1

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:

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	686
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16546598.26573
FMO2-HF: Nuclear repulsion	16276329.964097
FMO2-HF: Total energy	-270268.301633
FMO2-MP2: Total energy	-271059.809093

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.
-21.82	-10.921	5.67	-6.205	-10.362	-0.047

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 : 0.011 / q_NPA : 0.018

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	VAL	0	0.034	-0.011	3.808	-1.797	0.423	-0.020	-0.980	-1.221	0.004
4	A	4	GLU	-1	-0.787	-0.850	4.929	-0.482	-0.271	-0.001	-0.010	-0.200	0.000
5	A	5	GLU	-1	-0.786	-0.894	2.243	-16.519	-10.552	4.394	-4.464	-5.896	-0.049
6	A	6	LEU	0	-0.025	-0.004	2.850	-2.610	-0.308	1.270	-0.855	-2.717	-0.002
7	A	7	ALA	0	0.038	0.022	3.550	-0.151	-0.061	0.028	0.110	-0.227	0.000
8	A	8	GLU	-1	-0.882	-0.922	6.091	-1.413	-1.413	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.048	-0.024	4.357	0.204	0.313	-0.001	-0.006	-0.101	0.000
10	A	10	ILE	0	-0.013	-0.002	6.341	0.223	0.223	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.006	-0.028	8.457	0.082	0.082	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.044	-0.016	9.314	0.115	0.115	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.016	-0.026	9.979	0.093	0.093	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.007	-0.006	11.622	0.057	0.057	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.012	-0.018	13.858	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.009	0.009	14.902	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.018	-0.011	15.941	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.025	-0.016	18.464	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.964	0.987	17.260	0.326	0.326	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-1.019	-0.994	20.767	-0.159	-0.159	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-1.055	-1.024	22.616	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.048	0.156	23.282	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.010	-0.069	24.021	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.859	-0.875	24.964	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-1.144	-1.165	22.911	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.054	0.007	24.389	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.015	-0.031	21.603	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.045	-0.016	18.756	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.016	-0.011	20.042	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.025	0.022	21.257	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.046	0.018	15.807	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.838	-0.927	17.239	-0.188	-0.188	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.038	0.015	19.223	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.002	-0.022	13.715	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.913	-0.941	13.917	-0.523	-0.523	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.830	0.915	14.711	0.156	0.156	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.019	-0.009	14.034	0.040	0.040	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.013	-0.011	10.009	0.054	0.054	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.073	0.042	11.775	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.107	-0.037	14.024	0.057	0.057	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.872	0.908	14.826	0.074	0.074	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.001	0.018	18.135	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.019	-0.011	19.034	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.007	0.018	22.284	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.013	-0.004	21.038	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.014	0.012	25.483	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	MET	0	0.017	0.003	23.803	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.052	0.017	29.310	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.007	0.004	29.973	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.007	-0.026	28.671	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.048	0.006	26.654	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.061	0.043	23.085	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.868	0.955	22.403	0.055	0.055	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.047	0.020	22.982	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.084	0.058	18.495	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.018	-0.024	18.130	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.019	-0.005	17.979	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.798	-0.886	18.515	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.010	0.010	13.763	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.019	0.019	13.953	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.050	-0.003	15.198	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.045	0.031	11.948	0.041	0.041	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.790	0.871	9.940	0.252	0.252	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.846	-0.914	11.114	0.112	0.112	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.033	0.020	13.753	0.042	0.042	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.020	-0.008	7.728	0.068	0.068	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.756	0.872	9.497	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.046	-0.005	10.444	0.024	0.024	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.052	-0.017	13.559	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.861	0.927	16.238	-0.123	-0.123	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.004	-0.016	18.938	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.016	-0.011	20.727	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.015	-0.045	23.263	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.003	0.006	25.461	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.026	0.006	29.051	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.040	0.033	31.653	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.023	-0.013	34.843	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.821	0.857	34.945	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.020	0.009	35.003	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.036	0.028	31.517	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.040	0.022	30.873	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.009	0.015	30.500	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.890	-0.945	30.422	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.865	0.912	26.872	0.043	0.043	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.018	0.010	26.177	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.939	-0.985	26.626	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.023	-0.003	25.206	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.014	-0.014	22.223	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.820	0.912	22.109	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.779	0.895	19.978	0.080	0.080	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.068	-0.065	13.981	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.730	-0.878	17.769	0.079	0.079	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.923	0.981	17.781	0.031	0.031	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.056	-0.025	11.976	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.043	-0.014	14.523	0.066	0.066	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.065	-0.018	14.601	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.914	0.942	18.303	-0.184	-0.184	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.002	0.004	20.758	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.048	0.017	23.795	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.050	-0.035	27.082	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.067	-0.059	30.127	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.001	-0.007	32.810	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.032	-0.011	35.830	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.933	-0.956	38.744	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.064	0.012	33.304	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.860	-0.907	33.416	0.041	0.041	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.008	0.012	30.357	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.915	0.940	32.160	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.908	-0.935	29.168	0.056	0.056	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.725	-0.834	24.939	0.117	0.117	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.055	-0.022	27.452	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.020	0.000	27.385	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.057	-0.044	25.784	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.916	-0.973	23.009	0.140	0.140	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.077	-0.024	22.032	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.814	-0.903	17.633	0.170	0.170	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.014	-0.008	18.457	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.040	-0.006	21.920	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.012	0.014	25.556	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.009	0.000	27.821	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.010	0.004	31.157	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.024	0.002	33.252	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.768	-0.873	34.217	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.834	0.946	34.454	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.011	0.004	31.162	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.725	-0.860	32.940	0.027	0.027	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.004	0.001	35.452	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.022	-0.012	31.500	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.020	0.005	31.546	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.863	0.945	34.406	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.166	-0.089	37.431	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.751	0.840	35.118	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.019	0.026	31.682	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.005	-0.011	30.028	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	TRP	0	0.098	0.042	25.943	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.017	0.004	26.060	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.923	0.956	27.096	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.006	0.000	22.444	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.037	0.000	21.654	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.033	-0.045	17.287	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	CYS	0	-0.024	0.007	18.218	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.020	0.013	20.305	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.024	0.010	21.444	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.007	-0.006	24.165	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.748	-0.872	27.848	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.919	-0.978	28.848	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.062	0.040	29.636	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	HIS	0	0.061	0.036	31.970	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.121	-0.058	34.959	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.018	0.003	34.008	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.799	-0.890	37.203	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.079	-0.024	40.163	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.840	-0.940	42.116	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.887	0.957	43.970	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.787	0.830	37.898	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.050	0.041	38.830	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.066	0.027	38.282	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.023	0.004	36.691	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.002	0.024	32.919	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.756	-0.875	33.833	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.002	0.012	34.968	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.048	-0.015	30.612	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.024	-0.006	29.082	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.009	0.000	30.533	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.818	0.924	32.515	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.025	-0.020	26.563	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.833	0.897	26.507	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.815	0.890	28.418	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.089	-0.012	28.965	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.017	0.015	21.495	0.012	0.012	0.000	0.000	0.000	0.000
171	A	171	LYS	1	1.025	1.017	22.880	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.083	-0.051	19.895	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.056	-0.017	20.299	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.776	0.876	15.359	0.092	0.092	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.005	-0.013	20.739	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.015	-0.016	18.478	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.022	0.024	23.139	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.049	-0.017	23.447	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.017	-0.018	27.255	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.015	-0.009	30.236	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.027	0.008	32.973	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.026	-0.012	34.334	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.020	0.019	35.925	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.020	-0.024	36.634	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.039	0.028	31.513	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.021	-0.002	30.876	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.700	-0.804	31.646	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.021	-0.005	30.375	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.005	-0.006	27.658	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.905	-0.960	28.266	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	191	TRP	0	-0.091	-0.063	30.005	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.032	-0.022	26.896	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.874	-0.914	26.197	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.059	-0.028	23.485	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.810	-0.872	21.054	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.036	-0.001	23.200	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.036	-0.046	23.195	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.012	0.015	25.336	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.005	0.012	27.266	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.835	-0.952	29.263	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	201	TRP	0	-0.030	-0.018	26.058	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.952	0.964	29.999	0.075	0.075	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.021	-0.003	28.175	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.008	0.022	30.351	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.015	0.018	34.079	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.012	-0.020	36.384	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.009	0.012	39.321	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.745	-0.846	41.713	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.032	-0.002	45.080	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.025	-0.024	48.802	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.054	-0.012	52.042	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	CYS	0	-0.030	-0.020	54.797	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.848	-0.935	58.161	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.031	-0.012	60.175	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.001	-0.007	57.517	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.007	0.011	50.489	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.812	-0.888	52.282	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.001	-0.007	47.130	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	-0.012	46.640	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.881	-0.935	42.565	-0.069	-0.069	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.030	0.016	42.715	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.024	-0.013	43.603	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.033	-0.010	46.848	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.008	0.003	48.357	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.019	-0.030	50.666	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.011	0.005	52.366	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.874	0.903	52.025	0.038	0.038	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.884	0.944	56.773	0.027	0.027	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.010	0.014	54.704	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.847	0.904	58.192	0.026	0.026	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.066	0.010	52.388	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.857	-0.937	54.806	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.802	-0.880	56.022	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.002	0.005	51.148	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.007	0.020	50.557	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.703	-0.828	50.756	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.797	-0.849	50.760	-0.039	-0.039	0.000	0.000	0.000	0.000
238	A	238	CYS	0	0.019	0.027	45.498	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.024	-0.014	47.107	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.010	0.010	48.695	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.897	-0.934	45.421	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.020	0.000	42.914	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.041	0.004	42.513	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.015	0.023	42.301	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.028	-0.023	43.905	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.043	0.031	41.124	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.039	-0.020	45.513	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.053	0.027	42.113	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.808	-0.902	48.334	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.010	-0.005	50.592	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.010	-0.011	52.817	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.887	0.908	51.766	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.981	1.001	54.498	0.012	0.012	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.017	-0.006	56.238	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.031	-0.002	51.819	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.793	-0.877	53.650	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.910	0.961	55.855	0.015	0.015	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.025	-0.045	54.042	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.030	0.028	52.908	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.069	0.027	54.462	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.815	0.923	57.806	0.020	0.020	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.017	-0.009	52.577	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.001	-0.010	55.009	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.013	0.006	55.995	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.047	-0.028	54.429	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.025	-0.050	51.459	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.083	0.027	53.904	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.709	0.870	56.347	0.026	0.026	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.111	-0.083	51.863	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.050	-0.031	49.074	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.817	-0.904	52.398	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.069	-0.030	48.981	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.856	-0.926	51.273	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.051	-0.040	50.454	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.045	-0.053	45.881	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.849	-0.910	49.586	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.892	0.931	49.971	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.037	-0.022	47.347	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.038	-0.013	48.318	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.010	0.003	50.966	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.888	-0.912	49.422	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.885	-0.936	48.383	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.020	-0.021	52.080	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.878	-0.935	54.978	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.033	0.021	57.856	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.878	-0.955	59.092	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	MET	0	-0.063	-0.007	53.092	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.110	0.033	54.764	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.901	0.960	55.691	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.858	0.924	57.520	0.010	0.010	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.014	-0.002	50.263	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.029	0.021	53.520	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.770	-0.865	54.621	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	294	CYS	0	-0.099	-0.039	53.584	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.023	0.006	49.339	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.734	0.862	51.489	0.013	0.013	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.827	0.906	54.055	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.096	0.078	50.703	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.039	-0.013	50.151	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.059	0.006	48.400	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.049	-0.001	49.595	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.012	-0.030	43.086	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.029	-0.041	48.040	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.022	-0.008	47.805	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.017	0.010	48.740	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.042	0.001	47.788	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.059	0.030	48.762	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	ASN	0	0.038	-0.012	43.231	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.021	0.031	43.812	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	GLN	0	0.009	-0.023	45.090	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.831	0.934	43.118	0.008	0.008	0.000	0.000	0.000	0.000
312	A	312	ARG	1	1.043	1.022	39.082	0.005	0.005	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.022	0.004	41.807	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.000	-0.009	43.700	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.839	-0.915	39.518	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.870	-0.938	38.153	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.027	-0.025	40.099	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.036	-0.011	40.793	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.881	0.942	35.346	0.031	0.031	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.851	0.934	39.182	0.022	0.022	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.014	0.021	40.772	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.001	0.000	43.310	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.037	0.007	45.197	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.878	0.932	45.461	0.033	0.033	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.019	-0.024	46.944	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.040	0.032	44.609	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.056	-0.017	47.309	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.042	0.015	46.040	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.040	-0.005	47.766	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.035	-0.014	45.680	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.041	-0.008	43.922	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	LEU	0	0.006	0.016	40.902	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.009	-0.004	40.505	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.026	0.018	37.765	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.032	-0.001	37.269	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.018	0.008	35.225	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ASN	0	-0.008	-0.001	30.801	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.049	-0.023	34.640	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	PRO	0	0.038	0.027	34.781	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.008	-0.006	37.204	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.849	0.933	40.136	0.056	0.056	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.741	0.827	41.430	0.043	0.043	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.022	0.021	41.680	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.066	-0.040	44.923	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.031	0.029	46.642	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.816	0.898	49.243	0.023	0.023	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.012	-0.020	51.941	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.056	0.039	49.935	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.124	-0.061	51.887	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.877	0.898	47.163	0.019	0.019	0.000	0.000	0.000	0.000
351	A	351	PHE	0	-0.045	-0.010	53.896	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.835	-0.895	52.101	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.043	0.041	54.954	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.003	-0.020	57.256	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	SER	0	-0.059	-0.022	57.271	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.893	0.929	52.059	0.014	0.014	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.856	0.890	52.198	0.021	0.021	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.035	0.003	47.246	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.902	0.964	44.307	0.019	0.019	0.000	0.000	0.000	0.000
360	A	360	VAL	0	0.024	-0.004	43.450	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	SER	0	0.007	-0.025	40.563	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.827	-0.892	41.186	-0.024	-0.024	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.068	-0.071	42.922	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.839	0.902	39.709	0.049	0.049	0.000	0.000	0.000	0.000
365	A	365	GLN	0	-0.034	-0.038	37.252	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	366	MET	0	-0.089	-0.029	39.193	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.026	-0.006	40.970	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	GLY	0	-0.020	-0.007	37.209	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.867	0.949	36.165	0.037	0.037	0.000	0.000	0.000	0.000
370	A	370	ALA	0	-0.039	-0.017	37.855	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.018	-0.015	37.071	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.801	0.924	35.506	0.053	0.053	0.000	0.000	0.000	0.000
373	A	373	PRO	0	0.003	-0.007	30.160	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.128	0.074	31.740	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	MET	0	-0.120	-0.059	32.412	0.006	0.006	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.791	-0.885	36.198	-0.059	-0.059	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.920	-0.946	36.366	-0.097	-0.097	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.816	0.872	38.026	0.059	0.059	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.031	0.029	39.152	0.003	0.003	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.828	-0.887	40.130	-0.049	-0.049	0.000	0.000	0.000	0.000
381	A	381	ALA	0	0.049	0.020	42.822	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.041	-0.008	44.754	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.025	0.017	47.761	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	ILE	0	-0.028	-0.015	50.442	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.026	-0.010	53.750	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	GLY	0	0.018	0.009	56.205	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.972	0.966	59.432	0.019	0.019	0.000	0.000	0.000	0.000
388	A	388	ARG	1	0.784	0.877	59.606	0.019	0.019	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.675	-0.796	55.747	-0.022	-0.022	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.886	0.950	55.370	0.032	0.032	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.819	-0.913	54.557	-0.030	-0.030	0.000	0.000	0.000	0.000
392	A	392	ILE	0	0.042	0.019	52.448	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	ALA	0	-0.025	-0.021	51.202	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	VAL	0	0.054	0.036	49.753	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.911	0.946	49.239	0.028	0.028	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.901	0.951	48.900	0.026	0.026	0.000	0.000	0.000	0.000
397	A	397	TYR	0	-0.092	-0.063	46.859	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	ILE	0	-0.034	-0.024	45.385	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	PHE	0	-0.021	-0.007	44.652	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	400	GLY	0	-0.025	0.016	45.026	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.925	-0.959	40.309	-0.053	-0.053	0.000	0.000	0.000	0.000
402	A	402	PRO	0	-0.067	-0.036	38.644	0.003	0.003	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.760	-0.869	41.727	-0.031	-0.031	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.898	0.940	40.447	0.019	0.019	0.000	0.000	0.000	0.000
405	A	405	ILE	0	-0.045	-0.012	35.544	0.003	0.003	0.000	0.000	0.000	0.000
406	A	406	THR	0	-0.041	-0.027	39.659	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	SER	0	0.014	-0.016	39.970	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	LYS	1	0.813	0.882	41.390	0.014	0.014	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.022	0.005	39.983	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	GLY	0	0.029	0.042	43.380	0.002	0.002	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.047	-0.033	46.581	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	GLU	-1	-0.817	-0.902	48.383	0.009	0.009	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.012	-0.005	49.692	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	HIS	0	0.021	0.002	44.523	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	LEU	0	0.035	0.034	44.652	0.002	0.002	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.877	0.920	46.169	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	417	PHE	0	-0.054	-0.039	42.008	0.002	0.002	0.000	0.000	0.000	0.000
418	A	418	HIS	0	0.023	0.007	39.860	0.004	0.004	0.000	0.000	0.000	0.000
419	A	419	SER	0	0.038	0.007	42.718	0.003	0.003	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.008	0.016	44.426	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	SER	0	-0.004	0.003	40.208	0.002	0.002	0.000	0.000	0.000	0.000
422	A	422	ILE	0	0.007	0.004	39.360	0.003	0.003	0.000	0.000	0.000	0.000
423	A	423	ILE	0	-0.003	-0.006	41.085	0.003	0.003	0.000	0.000	0.000	0.000
424	A	424	CYS	0	-0.083	-0.039	42.753	0.002	0.002	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.836	-0.929	37.491	0.038	0.038	0.000	0.000	0.000	0.000
426	A	426	GLY	0	-0.038	-0.008	38.025	0.004	0.004	0.000	0.000	0.000	0.000
427	A	427	TYR	0	-0.033	-0.015	33.019	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	ALA	0	0.030	0.032	38.740	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	LYS	1	0.903	0.962	42.292	-0.040	-0.040	0.000	0.000	0.000	0.000
430	A	430	THR	0	0.032	-0.022	45.124	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	LEU	0	-0.028	-0.011	46.070	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.910	-0.952	45.083	0.026	0.026	0.000	0.000	0.000	0.000
433	A	433	GLU	-1	-0.770	-0.865	41.442	0.036	0.036	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.067	-0.042	41.599	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.749	-0.872	42.911	0.013	0.013	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.873	-0.921	39.088	0.027	0.027	0.000	0.000	0.000	0.000
437	A	437	PHE	0	-0.088	-0.051	35.923	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	PHE	0	-0.015	-0.031	38.195	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	439	ALA	0	0.044	0.054	38.865	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	440	ASP	-1	-0.851	-0.891	33.977	0.026	0.026	0.000	0.000	0.000	0.000
441	A	441	THR	0	-0.060	-0.040	34.820	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	442	PHE	0	-0.033	-0.019	35.014	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	443	PHE	0	0.050	0.007	37.022	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	444	PHE	0	0.074	0.049	38.842	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	LYS	1	0.902	0.996	31.279	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	GLN	0	-0.060	-0.045	38.058	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	447	ASN	0	-0.123	-0.085	40.532	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	GLU	-1	-0.925	-0.961	39.873	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	ILE	0	-0.068	-0.018	43.407	0.001	0.001	0.000	0.000	0.000	0.000
450	A	450	SER	0	-0.034	-0.015	45.173	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	LEU	0	-0.042	-0.030	44.711	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	SER	0	0.019	-0.021	48.232	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	TYR	0	-0.073	-0.023	50.258	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	GLU	-1	-0.816	-0.936	49.853	0.007	0.007	0.000	0.000	0.000	0.000
455	A	455	LEU	0	0.004	0.007	45.306	0.001	0.001	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.829	-0.897	49.656	0.015	0.015	0.000	0.000	0.000	0.000
457	A	457	ARG	1	0.887	0.935	52.539	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	458	VAL	0	-0.044	-0.025	48.623	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	VAL	0	0.002	-0.009	49.183	0.001	0.001	0.000	0.000	0.000	0.000
460	A	460	ARG	1	0.882	0.929	51.677	-0.012	-0.012	0.000	0.000	0.000	0.000
461	A	461	GLN	0	-0.065	-0.019	54.030	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	LEU	0	-0.035	-0.034	48.766	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.852	-0.927	53.371	0.022	0.022	0.000	0.000	0.000	0.000
464	A	464	ASN	0	-0.040	-0.003	55.567	0.001	0.001	0.000	0.000	0.000	0.000
465	A	465	TRP	0	-0.086	-0.052	53.204	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	GLY	0	0.073	0.046	56.071	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	MET	0	-0.078	-0.001	50.677	0.002	0.002	0.000	0.000	0.000	0.000
468	A	468	VAL	0	-0.034	-0.038	49.077	0.002	0.002	0.000	0.000	0.000	0.000
469	A	469	VAL	0	-0.013	0.000	51.701	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	470	GLU	-1	-0.852	-0.935	52.172	0.026	0.026	0.000	0.000	0.000	0.000
471	A	471	ALA	0	-0.077	-0.025	53.189	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	472	ALA	0	-0.053	-0.035	51.936	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	HIS	0	-0.032	-0.016	47.527	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	LEU	0	0.055	0.033	47.701	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	ALA	0	-0.004	0.000	47.485	0.002	0.002	0.000	0.000	0.000	0.000
476	A	476	PRO	0	0.015	0.026	45.498	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	477	THR	0	-0.031	-0.044	48.709	0.001	0.001	0.000	0.000	0.000	0.000
478	A	478	LYS	1	0.950	0.948	49.867	-0.029	-0.029	0.000	0.000	0.000	0.000
479	A	479	LEU	0	0.074	0.050	49.985	0.001	0.001	0.000	0.000	0.000	0.000
480	A	480	GLY	0	0.083	0.042	49.503	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	SER	0	-0.021	-0.019	45.458	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	LEU	0	-0.070	-0.028	45.419	0.001	0.001	0.000	0.000	0.000	0.000
483	A	483	VAL	0	0.032	0.000	47.077	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	SER	0	-0.018	-0.004	42.642	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.935	0.974	41.658	-0.033	-0.033	0.000	0.000	0.000	0.000
486	A	486	LEU	0	-0.030	-0.007	42.775	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	TYR	0	-0.135	-0.084	39.088	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	488	ILE	0	0.006	0.014	43.989	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	489	ASP	-1	-0.777	-0.885	47.462	0.010	0.010	0.000	0.000	0.000	0.000
490	A	490	PRO	0	0.022	0.000	48.160	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	LEU	0	-0.023	-0.010	50.956	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	THR	0	-0.061	-0.066	51.446	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	493	GLY	0	0.019	0.002	52.414	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	PHE	0	0.003	0.006	53.481	0.001	0.001	0.000	0.000	0.000	0.000
495	A	495	ILE	0	0.014	0.008	56.384	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	PHE	0	0.004	-0.013	53.063	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	HIS	0	0.050	0.015	56.288	0.001	0.001	0.000	0.000	0.000	0.000
498	A	498	ASP	-1	-0.842	-0.876	58.208	0.012	0.012	0.000	0.000	0.000	0.000
499	A	499	VAL	0	0.021	-0.004	61.412	0.000	0.000	0.000	0.000	0.000	0.000
500	A	500	LEU	0	-0.014	-0.015	58.715	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	SER	0	-0.019	0.006	61.573	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	ARG	1	0.739	0.838	63.399	-0.011	-0.011	0.000	0.000	0.000	0.000
503	A	503	MET	0	-0.052	-0.012	65.904	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	504	GLU	-1	-0.931	-0.962	65.517	0.014	0.014	0.000	0.000	0.000	0.000
505	A	505	LEU	0	-0.098	-0.046	63.039	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	506	SER	0	0.022	-0.023	65.642	0.000	0.000	0.000	0.000	0.000	0.000
507	A	507	ASP	-1	-0.758	-0.865	64.079	0.010	0.010	0.000	0.000	0.000	0.000
508	A	508	ILE	0	0.016	-0.016	63.508	0.000	0.000	0.000	0.000	0.000	0.000
509	A	509	GLY	0	0.066	0.058	64.308	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	ALA	0	0.052	0.022	60.825	0.000	0.000	0.000	0.000	0.000	0.000
511	A	511	LEU	0	-0.015	-0.008	59.100	0.000	0.000	0.000	0.000	0.000	0.000
512	A	512	HIS	0	-0.046	-0.056	59.939	0.000	0.000	0.000	0.000	0.000	0.000
513	A	513	LEU	0	-0.018	-0.003	59.497	0.000	0.000	0.000	0.000	0.000	0.000
514	A	514	ILE	0	0.009	-0.006	54.901	0.000	0.000	0.000	0.000	0.000	0.000
515	A	515	CYS	0	-0.115	-0.056	56.621	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	516	ARG	1	0.898	0.969	58.649	-0.008	-0.008	0.000	0.000	0.000	0.000
517	A	517	THR	0	0.015	0.014	53.495	0.000	0.000	0.000	0.000	0.000	0.000
518	A	518	PRO	0	0.002	0.004	52.668	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	519	ASP	-1	-0.774	-0.852	48.767	0.009	0.009	0.000	0.000	0.000	0.000
520	A	520	MET	0	-0.077	0.004	50.757	0.000	0.000	0.000	0.000	0.000	0.000
521	A	521	GLU	-1	-0.824	-0.885	51.454	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	522	ARG	1	0.865	0.920	53.843	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	523	LEU	0	-0.010	-0.010	57.519	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	524	THR	0	-0.036	-0.015	59.513	0.000	0.000	0.000	0.000	0.000	0.000
525	A	525	VAL	0	0.072	0.051	61.560	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	ARG	1	0.795	0.882	60.472	0.004	0.004	0.000	0.000	0.000	0.000
527	A	527	LYS	1	0.959	0.954	67.115	0.006	0.006	0.000	0.000	0.000	0.000
528	A	528	THR	0	0.052	0.014	69.014	0.000	0.000	0.000	0.000	0.000	0.000
529	A	529	ASP	-1	-0.837	-0.862	66.480	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	530	SER	0	0.060	0.006	69.942	0.000	0.000	0.000	0.000	0.000	0.000
531	A	531	TRP	0	0.025	0.018	66.675	0.000	0.000	0.000	0.000	0.000	0.000
532	A	532	VAL	0	-0.044	-0.022	67.461	0.000	0.000	0.000	0.000	0.000	0.000
533	A	533	GLU	-1	-0.837	-0.884	70.489	0.001	0.001	0.000	0.000	0.000	0.000
534	A	534	GLU	-1	-0.911	-0.960	72.907	0.001	0.001	0.000	0.000	0.000	0.000
535	A	535	GLU	-1	-0.835	-0.894	70.320	0.004	0.004	0.000	0.000	0.000	0.000
536	A	536	ALA	0	0.016	0.009	70.284	0.001	0.001	0.000	0.000	0.000	0.000
537	A	537	PHE	0	0.027	0.011	71.643	0.001	0.001	0.000	0.000	0.000	0.000
538	A	538	ARG	1	0.766	0.855	72.400	-0.004	-0.004	0.000	0.000	0.000	0.000
539	A	539	LEU	0	0.011	-0.005	69.129	0.000	0.000	0.000	0.000	0.000	0.000
540	A	540	ARG	1	0.910	0.980	72.021	-0.004	-0.004	0.000	0.000	0.000	0.000
541	A	541	LYS	1	0.887	0.935	72.679	-0.006	-0.006	0.000	0.000	0.000	0.000
542	A	542	GLU	-1	-0.888	-0.916	69.849	0.008	0.008	0.000	0.000	0.000	0.000
543	A	543	LEU	0	-0.040	-0.004	66.988	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	SER	0	0.021	0.015	64.786	0.000	0.000	0.000	0.000	0.000	0.000
545	A	545	TYR	0	-0.088	-0.078	64.906	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	TYR	0	0.035	0.003	69.138	0.000	0.000	0.000	0.000	0.000	0.000
547	A	547	PRO	0	-0.019	0.014	68.920	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	SER	0	-0.024	-0.007	71.885	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.815	-0.927	73.713	0.002	0.002	0.000	0.000	0.000	0.000
550	A	550	PHE	0	-0.064	-0.050	74.725	0.000	0.000	0.000	0.000	0.000	0.000
551	A	551	SER	0	-0.075	-0.029	70.473	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.002	-0.001	68.723	0.000	0.000	0.000	0.000	0.000	0.000
553	A	553	GLU	-1	-0.875	-0.938	66.367	0.002	0.002	0.000	0.000	0.000	0.000
554	A	554	TYR	0	-0.034	-0.031	67.382	0.001	0.001	0.000	0.000	0.000	0.000
555	A	555	ASP	-1	-0.879	-0.957	67.149	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	556	TRP	0	-0.093	-0.038	58.046	0.000	0.000	0.000	0.000	0.000	0.000
557	A	557	PHE	0	0.034	0.014	63.635	0.000	0.000	0.000	0.000	0.000	0.000
558	A	558	LEU	0	0.037	0.021	65.805	0.000	0.000	0.000	0.000	0.000	0.000
559	A	559	SER	0	-0.068	-0.028	61.489	0.000	0.000	0.000	0.000	0.000	0.000
560	A	560	GLU	-1	-0.759	-0.854	61.281	0.005	0.005	0.000	0.000	0.000	0.000
561	A	561	VAL	0	0.016	0.004	62.440	0.000	0.000	0.000	0.000	0.000	0.000
562	A	562	LYS	1	0.804	0.900	63.132	0.002	0.002	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.022	-0.022	57.929	0.000	0.000	0.000	0.000	0.000	0.000
564	A	564	ALA	0	0.084	0.034	60.639	0.000	0.000	0.000	0.000	0.000	0.000
565	A	565	LEU	0	-0.045	-0.022	62.096	0.000	0.000	0.000	0.000	0.000	0.000
566	A	566	CYS	0	-0.075	-0.030	60.336	0.000	0.000	0.000	0.000	0.000	0.000
567	A	567	LEU	0	0.040	0.007	56.207	0.000	0.000	0.000	0.000	0.000	0.000
568	A	568	LYS	1	0.815	0.885	60.144	-0.007	-0.007	0.000	0.000	0.000	0.000
569	A	569	ASP	-1	-0.782	-0.872	63.434	0.003	0.003	0.000	0.000	0.000	0.000
570	A	570	TRP	0	-0.068	-0.036	54.510	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	571	ILE	0	0.016	0.017	58.749	0.000	0.000	0.000	0.000	0.000	0.000
572	A	572	GLU	-1	-0.844	-0.872	61.170	0.009	0.009	0.000	0.000	0.000	0.000
573	A	573	GLU	-1	-0.811	-0.906	62.091	0.008	0.008	0.000	0.000	0.000	0.000
574	A	574	LYS	1	0.836	0.931	63.172	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	575	ASP	-1	-0.774	-0.905	61.947	0.001	0.001	0.000	0.000	0.000	0.000
576	A	576	GLU	-1	-0.828	-0.913	55.241	0.003	0.003	0.000	0.000	0.000	0.000
577	A	577	ASP	-1	-0.799	-0.900	59.467	-0.003	-0.003	0.000	0.000	0.000	0.000
578	A	578	GLU	-1	-0.864	-0.906	61.090	0.001	0.001	0.000	0.000	0.000	0.000
579	A	579	ILE	0	-0.025	-0.006	60.026	0.000	0.000	0.000	0.000	0.000	0.000
580	A	580	CYS	0	-0.064	-0.034	58.238	0.000	0.000	0.000	0.000	0.000	0.000
581	A	581	ALA	0	-0.017	-0.016	60.667	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	582	LYS	1	0.799	0.910	63.866	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	583	TYR	0	-0.006	-0.036	61.718	0.000	0.000	0.000	0.000	0.000	0.000
584	A	584	GLY	0	-0.009	-0.003	62.127	0.000	0.000	0.000	0.000	0.000	0.000
585	A	585	ILE	0	-0.072	-0.025	56.956	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	586	ALA	0	0.015	0.001	54.674	0.000	0.000	0.000	0.000	0.000	0.000
587	A	587	PRO	0	0.099	0.037	53.314	0.001	0.001	0.000	0.000	0.000	0.000
588	A	588	GLY	0	-0.009	0.002	50.390	0.001	0.001	0.000	0.000	0.000	0.000
589	A	589	ASP	-1	-0.733	-0.837	50.734	-0.005	-0.005	0.000	0.000	0.000	0.000
590	A	590	LEU	0	0.024	0.022	53.060	0.001	0.001	0.000	0.000	0.000	0.000
591	A	591	ARG	1	0.784	0.872	49.809	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	592	ARG	1	0.775	0.861	48.097	0.004	0.004	0.000	0.000	0.000	0.000
593	A	593	ILE	0	0.013	0.007	49.981	0.001	0.001	0.000	0.000	0.000	0.000
594	A	594	VAL	0	0.011	-0.002	52.380	0.001	0.001	0.000	0.000	0.000	0.000
595	A	595	GLU	-1	-0.830	-0.876	45.379	0.008	0.008	0.000	0.000	0.000	0.000
596	A	596	THR	0	-0.046	-0.029	48.876	0.001	0.001	0.000	0.000	0.000	0.000
597	A	597	ALA	0	0.050	0.006	49.892	0.001	0.001	0.000	0.000	0.000	0.000
598	A	598	GLU	-1	-0.809	-0.872	49.012	0.017	0.017	0.000	0.000	0.000	0.000
599	A	599	TRP	0	-0.020	-0.005	45.883	0.001	0.001	0.000	0.000	0.000	0.000
600	A	600	LEU	0	0.021	0.007	48.717	0.001	0.001	0.000	0.000	0.000	0.000
601	A	601	SER	0	0.018	-0.002	51.392	0.000	0.000	0.000	0.000	0.000	0.000
602	A	602	ASN	0	-0.065	-0.043	47.408	0.001	0.001	0.000	0.000	0.000	0.000
603	A	603	ALA	0	-0.014	-0.003	49.446	0.001	0.001	0.000	0.000	0.000	0.000
604	A	604	MET	0	-0.033	-0.003	51.057	0.000	0.000	0.000	0.000	0.000	0.000
605	A	605	ASN	0	-0.020	-0.032	53.643	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	606	ARG	1	0.905	0.948	47.031	-0.028	-0.028	0.000	0.000	0.000	0.000
607	A	607	ILE	0	-0.054	-0.021	51.900	0.001	0.001	0.000	0.000	0.000	0.000
608	A	608	ALA	0	-0.011	-0.009	54.477	0.000	0.000	0.000	0.000	0.000	0.000
609	A	609	GLU	-1	-0.872	-0.930	53.903	0.023	0.023	0.000	0.000	0.000	0.000
610	A	610	GLU	-1	-0.947	-0.967	51.259	0.027	0.027	0.000	0.000	0.000	0.000
611	A	611	VAL	0	-0.054	-0.022	56.180	0.000	0.000	0.000	0.000	0.000	0.000
612	A	612	GLY	0	-0.031	-0.008	59.498	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	613	ASN	0	0.016	0.020	61.141	0.000	0.000	0.000	0.000	0.000	0.000
614	A	614	THR	0	0.018	-0.008	60.386	0.001	0.001	0.000	0.000	0.000	0.000
615	A	615	SER	0	-0.054	-0.028	61.988	0.000	0.000	0.000	0.000	0.000	0.000
616	A	616	VAL	0	0.019	0.006	58.100	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	617	SER	0	0.052	0.036	57.806	0.000	0.000	0.000	0.000	0.000	0.000
618	A	618	GLY	0	0.007	0.008	57.338	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	619	LEU	0	-0.010	-0.014	58.247	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	620	THR	0	0.036	0.014	51.625	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	621	GLU	-1	-0.793	-0.870	53.115	0.018	0.018	0.000	0.000	0.000	0.000
622	A	622	ARG	1	0.852	0.913	54.565	-0.011	-0.011	0.000	0.000	0.000	0.000
623	A	623	ILE	0	-0.018	-0.006	53.828	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	624	LYS	1	0.813	0.913	47.101	-0.017	-0.017	0.000	0.000	0.000	0.000
625	A	625	HIS	0	-0.022	-0.027	51.710	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	626	GLY	0	0.003	0.008	54.890	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	627	VAL	0	-0.082	-0.049	57.830	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	628	LYS	1	0.847	0.910	60.451	-0.007	-0.007	0.000	0.000	0.000	0.000
629	A	629	GLU	-1	-0.886	-0.961	61.569	0.014	0.014	0.000	0.000	0.000	0.000
630	A	630	GLU	-1	-0.790	-0.855	61.852	0.010	0.010	0.000	0.000	0.000	0.000
631	A	631	LEU	0	-0.049	-0.028	60.444	0.000	0.000	0.000	0.000	0.000	0.000
632	A	632	LEU	0	0.002	0.005	56.672	0.000	0.000	0.000	0.000	0.000	0.000
633	A	633	GLU	-1	-0.888	-0.943	56.810	0.019	0.019	0.000	0.000	0.000	0.000
634	A	634	LEU	0	-0.078	-0.041	57.106	0.001	0.001	0.000	0.000	0.000	0.000
635	A	635	VAL	0	-0.015	-0.019	55.166	0.000	0.000	0.000	0.000	0.000	0.000
636	A	636	ARG	1	0.788	0.893	52.535	-0.019	-0.019	0.000	0.000	0.000	0.000
637	A	637	ILE	0	-0.097	-0.021	51.508	0.002	0.002	0.000	0.000	0.000	0.000
638	A	638	ARG	1	1.017	1.000	43.707	-0.022	-0.022	0.000	0.000	0.000	0.000
639	A	639	HIS	0	-0.041	-0.045	47.287	0.001	0.001	0.000	0.000	0.000	0.000
640	A	640	ILE	0	-0.003	0.010	51.837	-0.002	-0.002	0.000	0.000	0.000	0.000
641	A	641	GLY	0	0.069	0.048	54.688	0.000	0.000	0.000	0.000	0.000	0.000
642	A	642	ARG	1	0.917	0.942	55.524	-0.005	-0.005	0.000	0.000	0.000	0.000
643	A	643	VAL	0	0.001	0.005	58.436	0.000	0.000	0.000	0.000	0.000	0.000
644	A	644	ARG	1	0.883	0.922	53.005	-0.008	-0.008	0.000	0.000	0.000	0.000
645	A	645	ALA	0	0.068	0.046	58.865	0.000	0.000	0.000	0.000	0.000	0.000
646	A	646	ARG	1	0.795	0.881	60.575	-0.008	-0.008	0.000	0.000	0.000	0.000
647	A	647	LYS	1	0.854	0.912	62.982	-0.006	-0.006	0.000	0.000	0.000	0.000
648	A	648	LEU	0	-0.023	-0.019	60.093	0.000	0.000	0.000	0.000	0.000	0.000
649	A	649	TYR	0	0.088	0.027	64.105	0.000	0.000	0.000	0.000	0.000	0.000
650	A	650	ASN	0	0.000	-0.002	65.801	0.001	0.001	0.000	0.000	0.000	0.000
651	A	651	ALA	0	-0.053	-0.023	67.448	0.000	0.000	0.000	0.000	0.000	0.000
652	A	652	GLY	0	-0.034	-0.026	69.110	0.000	0.000	0.000	0.000	0.000	0.000
653	A	653	ILE	0	-0.034	-0.008	62.625	0.001	0.001	0.000	0.000	0.000	0.000
654	A	654	ARG	1	0.868	0.915	63.584	-0.011	-0.011	0.000	0.000	0.000	0.000
655	A	655	ASN	0	0.078	0.041	60.141	0.001	0.001	0.000	0.000	0.000	0.000
656	A	656	ALA	0	0.059	0.012	56.469	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	657	GLU	-1	-0.803	-0.886	58.386	0.018	0.018	0.000	0.000	0.000	0.000
658	A	658	ASP	-1	-0.831	-0.902	61.004	0.014	0.014	0.000	0.000	0.000	0.000
659	A	659	ILE	0	-0.024	-0.020	57.741	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	660	VAL	0	-0.008	-0.003	57.458	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	661	ARG	1	0.826	0.902	60.199	-0.018	-0.018	0.000	0.000	0.000	0.000
662	A	662	HIS	0	-0.029	-0.015	63.325	-0.001	-0.001	0.000	0.000	0.000	0.000
663	A	663	ARG	1	0.901	0.948	58.027	-0.013	-0.013	0.000	0.000	0.000	0.000
664	A	664	GLU	-1	-0.791	-0.884	62.043	0.010	0.010	0.000	0.000	0.000	0.000
665	A	665	LYS	1	0.899	0.973	64.670	-0.010	-0.010	0.000	0.000	0.000	0.000
666	A	666	VAL	0	0.027	0.007	59.780	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	667	ALA	0	0.008	-0.001	60.985	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	668	SER	0	-0.069	-0.011	61.950	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	669	LEU	0	-0.023	-0.007	64.118	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	670	ILE	0	-0.008	-0.021	57.767	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	671	GLY	0	0.024	0.029	59.183	0.000	0.000	0.000	0.000	0.000	0.000
672	A	672	ARG	1	0.820	0.871	58.692	-0.008	-0.008	0.000	0.000	0.000	0.000
673	A	673	GLY	0	0.074	0.033	55.168	0.001	0.001	0.000	0.000	0.000	0.000
674	A	674	ILE	0	0.013	-0.003	53.849	0.001	0.001	0.000	0.000	0.000	0.000
675	A	675	ALA	0	0.015	0.025	54.545	0.001	0.001	0.000	0.000	0.000	0.000
676	A	676	GLU	-1	-0.829	-0.891	54.087	0.012	0.012	0.000	0.000	0.000	0.000
677	A	677	ARG	1	0.843	0.903	47.414	-0.016	-0.016	0.000	0.000	0.000	0.000
678	A	678	VAL	0	-0.024	-0.026	51.190	0.001	0.001	0.000	0.000	0.000	0.000
679	A	679	VAL	0	-0.003	-0.006	52.954	0.001	0.001	0.000	0.000	0.000	0.000
680	A	680	GLU	-1	-0.839	-0.890	47.486	0.021	0.021	0.000	0.000	0.000	0.000
681	A	681	GLY	0	-0.013	-0.004	48.841	0.002	0.002	0.000	0.000	0.000	0.000
682	A	682	ILE	0	-0.081	-0.041	49.883	0.002	0.002	0.000	0.000	0.000	0.000
683	A	683	SER	0	-0.048	-0.046	50.787	0.002	0.002	0.000	0.000	0.000	0.000
684	A	684	VAL	0	0.017	0.026	45.077	0.001	0.001	0.000	0.000	0.000	0.000
685	A	685	LYS	1	0.915	0.957	46.702	-0.024	-0.024	0.000	0.000	0.000	0.000
686	A	686	SER	0	-0.007	0.024	48.623	0.000	0.000	0.000	0.000	0.000	0.000

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