FMO DATABASE

FMODB ID: J3Y89

Calculation Name: 2WPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P5I2

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptH
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	633
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14378344.046152
FMO2-HF: Nuclear repulsion	14137510.316818
FMO2-HF: Total energy	-240833.729334
FMO2-MP2: Total energy	-241541.883714

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:5:SER)

Summations of interaction energy for fragment #1(A:5:SER)

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.
-26.765	-21.465	10.081	-7.082	-8.295	-0.025

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.012

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	7	ILE	0	0.014	0.001	2.387	-7.224	-3.352	2.190	-2.569	-3.492	0.024
4	A	8	ASP	-1	-0.867	-0.922	2.065	-26.433	-25.205	7.892	-4.472	-4.647	-0.049
5	A	9	ALA	0	0.042	0.007	4.026	2.337	2.437	0.000	-0.033	-0.066	0.000
6	A	10	ALA	0	-0.016	-0.014	7.509	0.691	0.691	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.020	0.010	5.718	0.701	0.701	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.018	0.025	6.268	0.841	0.841	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.841	0.919	8.834	1.189	1.189	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.035	-0.023	10.283	0.257	0.257	0.000	0.000	0.000	0.000
11	A	15	SER	0	-0.011	-0.001	9.971	0.285	0.285	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.027	0.020	12.553	0.143	0.143	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.025	-0.033	15.144	0.076	0.076	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.060	-0.019	14.692	0.059	0.059	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.021	0.002	16.695	0.065	0.065	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.070	-0.030	19.579	0.019	0.019	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.832	-0.902	21.789	-0.153	-0.153	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.017	-0.018	21.498	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.072	-0.055	24.001	0.016	0.016	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.050	-0.022	26.615	0.002	0.002	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.049	0.033	21.986	0.000	0.000	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.031	-0.016	22.700	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.037	0.015	23.692	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	28	THR	0	0.042	0.013	20.314	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.008	-0.007	17.234	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.018	0.025	19.088	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.890	0.951	20.992	0.231	0.231	0.000	0.000	0.000	0.000
28	A	32	PHE	0	0.030	0.011	12.028	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.818	-0.907	16.339	-0.859	-0.859	0.000	0.000	0.000	0.000
30	A	34	THR	0	-0.096	-0.040	17.416	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	35	HIS	0	0.042	0.009	18.793	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.014	0.020	13.283	0.025	0.025	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.005	-0.001	13.191	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.911	0.968	14.254	0.370	0.370	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.006	0.004	14.165	0.041	0.041	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.012	-0.029	9.330	0.048	0.048	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.942	-0.955	11.658	-0.480	-0.480	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.017	0.007	13.542	0.090	0.090	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.007	-0.016	12.221	0.076	0.076	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.038	-0.002	10.215	0.188	0.188	0.000	0.000	0.000	0.000
41	A	45	THR	0	-0.028	-0.011	11.719	0.112	0.112	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.092	-0.036	15.223	0.054	0.054	0.000	0.000	0.000	0.000
43	A	47	TYR	0	-0.039	-0.048	13.151	0.030	0.030	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.013	0.018	10.317	0.142	0.142	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.962	-0.974	10.270	0.542	0.542	0.000	0.000	0.000	0.000
46	A	50	HIS	0	-0.051	-0.015	12.844	0.108	0.108	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.003	-0.017	12.197	0.153	0.153	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.892	-0.948	12.320	0.992	0.992	0.000	0.000	0.000	0.000
49	A	53	TYR	0	-0.005	0.004	7.350	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.005	-0.017	4.565	-0.046	0.054	-0.001	-0.008	-0.090	0.000
51	A	55	THR	0	-0.032	-0.024	7.149	0.052	0.052	0.000	0.000	0.000	0.000
52	A	56	TRP	0	0.007	0.020	9.736	-0.233	-0.233	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.026	0.009	6.944	-0.181	-0.181	0.000	0.000	0.000	0.000
54	A	58	PRO	0	0.018	-0.002	6.981	-0.262	-0.262	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.018	-0.012	9.762	-0.191	-0.191	0.000	0.000	0.000	0.000
56	A	60	TRP	0	0.020	0.033	12.921	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.020	0.003	10.101	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.028	-0.017	13.868	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.007	0.005	15.621	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.018	0.016	16.824	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	65	GLY	0	-0.002	-0.013	17.617	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.019	-0.013	19.146	0.001	0.001	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.023	0.013	21.707	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.013	-0.011	21.823	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	69	GLN	0	-0.005	-0.002	23.252	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	70	ALA	0	-0.025	-0.012	25.037	0.005	0.005	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.807	0.901	27.100	0.130	0.130	0.000	0.000	0.000	0.000
68	A	72	PRO	0	0.031	0.014	28.867	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.037	0.016	32.423	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.028	-0.020	34.054	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.008	-0.002	32.077	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.886	0.952	27.049	0.135	0.135	0.000	0.000	0.000	0.000
73	A	77	HIS	0	0.039	0.026	31.352	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.014	-0.003	33.990	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.786	-0.863	28.707	-0.158	-0.158	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.954	-0.971	30.243	-0.196	-0.196	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.116	-0.059	32.125	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.853	0.926	33.822	0.106	0.106	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.014	0.014	33.533	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.011	-0.015	31.147	0.008	0.008	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.036	0.019	33.418	0.004	0.004	0.000	0.000	0.000	0.000
82	A	86	TRP	0	-0.022	-0.006	33.512	0.013	0.013	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.015	-0.012	33.514	0.007	0.007	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.027	0.002	38.459	0.007	0.007	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.027	-0.005	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	GLN	0	0.071	0.033	43.042	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.922	-0.965	45.197	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	92	MET	0	-0.080	-0.009	40.229	0.003	0.003	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.025	0.003	44.811	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.023	0.001	44.574	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	TYR	0	-0.084	-0.052	44.966	0.003	0.003	0.000	0.000	0.000	0.000
92	A	96	SER	0	0.000	0.004	43.629	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.018	-0.005	45.235	0.002	0.002	0.000	0.000	0.000	0.000
94	A	98	TYR	0	0.077	0.056	45.043	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.030	0.014	43.679	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.853	-0.937	46.725	0.003	0.003	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.830	0.920	49.598	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	102	PHE	0	0.062	0.033	49.293	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.051	-0.040	50.516	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.016	0.029	51.413	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	THR	0	0.029	0.007	47.836	0.002	0.002	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.045	0.018	41.405	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.914	0.947	45.833	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.041	0.036	48.372	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.015	-0.023	45.848	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	ALA	0	-0.002	-0.005	46.769	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.966	-0.981	48.294	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.871	0.954	51.149	0.013	0.013	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.038	0.020	47.286	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	PRO	0	-0.049	-0.032	50.172	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	115	TYR	0	-0.051	-0.042	52.868	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.050	0.029	47.448	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	GLN	0	0.018	-0.003	50.196	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.871	-0.933	51.091	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.025	-0.005	51.624	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.024	-0.019	51.176	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.040	-0.007	46.055	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.904	0.947	41.252	0.078	0.078	0.000	0.000	0.000	0.000
119	A	123	TYR	0	-0.007	0.029	36.836	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.012	0.000	41.789	0.003	0.003	0.000	0.000	0.000	0.000
121	A	125	HIS	0	-0.049	-0.020	39.533	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.033	-0.023	40.897	0.003	0.003	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.011	-0.012	40.500	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	PRO	0	-0.003	0.006	38.994	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.011	0.000	37.465	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.019	-0.001	33.732	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.894	0.938	35.899	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.003	0.015	37.424	0.004	0.004	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.842	0.926	39.642	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.016	-0.004	40.771	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	135	GLY	0	-0.044	-0.020	43.914	0.002	0.002	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.927	-0.958	45.685	0.036	0.036	0.000	0.000	0.000	0.000
133	A	137	ASN	0	0.006	-0.017	41.540	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.817	-0.905	40.774	0.022	0.022	0.000	0.000	0.000	0.000
135	A	139	GLY	0	-0.004	-0.001	42.458	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.001	0.004	41.575	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	141	PHE	0	-0.036	-0.020	37.622	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.037	-0.001	37.111	0.004	0.004	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.038	0.016	33.833	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.027	-0.047	34.592	0.006	0.006	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.866	-0.952	32.532	0.073	0.073	0.000	0.000	0.000	0.000
142	A	146	TYR	0	-0.022	-0.024	29.213	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.042	0.026	31.521	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.009	0.013	32.232	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.034	-0.004	35.955	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.818	-0.928	39.114	0.039	0.039	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.006	0.004	41.240	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.044	-0.019	43.997	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.026	-0.009	43.219	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.001	0.001	44.664	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	155	SER	0	-0.002	0.006	41.649	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.083	0.003	34.917	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.891	-0.934	38.822	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.890	-0.953	40.939	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	159	LEU	0	0.011	0.013	36.373	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.014	0.012	36.804	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.041	-0.019	39.316	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.002	-0.003	42.239	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	163	THR	0	0.044	0.012	37.665	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.036	-0.013	40.610	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.889	0.950	41.867	0.032	0.032	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.015	-0.005	41.570	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.983	1.008	37.563	0.057	0.057	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.064	-0.018	42.132	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.084	-0.035	45.411	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.030	-0.013	43.157	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	171	ILE	0	-0.055	-0.034	43.036	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.048	-0.050	37.922	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	LEU	0	-0.025	-0.009	37.822	0.003	0.003	0.000	0.000	0.000	0.000
170	A	174	CYM	-1	-0.771	-0.808	36.553	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.049	0.001	34.928	0.007	0.007	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.736	-0.851	34.676	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.042	-0.015	26.255	0.003	0.003	0.000	0.000	0.000	0.000
174	A	178	VAL	0	0.033	0.005	31.707	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	179	LEU	0	0.006	0.006	26.234	0.010	0.010	0.000	0.000	0.000	0.000
176	A	180	ASN	0	0.006	-0.002	28.094	0.012	0.012	0.000	0.000	0.000	0.000
177	A	181	HIS	0	0.045	0.032	29.924	0.015	0.015	0.000	0.000	0.000	0.000
178	A	182	THR	0	0.009	0.034	29.940	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	183	ALA	0	0.003	-0.009	32.837	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.898	-0.949	34.597	0.088	0.088	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.831	-0.928	36.252	0.078	0.078	0.000	0.000	0.000	0.000
182	A	186	HIS	0	0.036	0.033	29.009	0.008	0.008	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.018	0.010	30.615	0.009	0.009	0.000	0.000	0.000	0.000
184	A	188	TRP	0	-0.012	-0.018	25.720	0.012	0.012	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.032	0.024	29.204	0.015	0.015	0.000	0.000	0.000	0.000
186	A	190	GLN	0	-0.009	-0.018	31.989	0.008	0.008	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.003	0.007	28.999	0.005	0.005	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.020	0.001	29.499	0.012	0.012	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.826	0.900	30.641	-0.107	-0.107	0.000	0.000	0.000	0.000
190	A	194	ALA	0	-0.023	0.002	32.952	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	195	GLY	0	-0.036	-0.017	32.002	0.005	0.005	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.888	-0.945	25.967	0.320	0.320	0.000	0.000	0.000	0.000
193	A	197	THR	0	0.027	-0.015	24.385	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.961	1.004	20.669	-0.336	-0.336	0.000	0.000	0.000	0.000
195	A	199	TYR	0	-0.007	-0.005	23.409	0.005	0.005	0.000	0.000	0.000	0.000
196	A	200	LEU	0	0.015	0.002	25.892	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.886	-0.931	22.549	0.308	0.308	0.000	0.000	0.000	0.000
198	A	202	TYR	0	-0.120	-0.089	21.501	0.019	0.019	0.000	0.000	0.000	0.000
199	A	203	TYR	0	-0.010	-0.014	24.865	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	204	HIS	0	-0.036	-0.007	25.906	0.012	0.012	0.000	0.000	0.000	0.000
201	A	205	HIS	1	0.850	0.915	26.085	-0.242	-0.242	0.000	0.000	0.000	0.000
202	A	206	PHE	0	-0.009	-0.013	29.880	0.012	0.012	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.032	0.016	32.461	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.885	-0.945	34.307	0.130	0.130	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.813	0.864	36.302	-0.080	-0.080	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.053	0.004	35.620	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	211	ALA	0	0.042	0.013	32.546	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	212	PRO	0	-0.011	-0.004	34.366	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	213	ASP	-1	-0.812	-0.889	36.409	0.073	0.073	0.000	0.000	0.000	0.000
210	A	214	GLN	0	-0.037	-0.022	35.820	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	215	TYR	0	0.004	0.005	29.319	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	216	ASP	-1	-0.802	-0.905	36.000	0.058	0.058	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.151	-0.074	38.654	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	218	THR	0	-0.060	-0.045	35.549	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.054	-0.013	34.308	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.011	-0.004	38.217	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	GLN	0	-0.008	-0.013	39.917	0.003	0.003	0.000	0.000	0.000	0.000
218	A	222	VAL	0	0.048	0.033	39.163	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	223	PHE	0	-0.002	0.011	41.616	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	224	PRO	0	0.022	0.008	45.021	0.004	0.004	0.000	0.000	0.000	0.000
221	A	225	GLN	0	-0.043	-0.047	47.101	0.004	0.004	0.000	0.000	0.000	0.000
222	A	226	THR	0	-0.034	-0.018	47.371	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.031	-0.023	43.351	0.002	0.002	0.000	0.000	0.000	0.000
224	A	228	PRO	0	-0.026	0.017	43.730	0.001	0.001	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.004	0.000	42.476	0.004	0.004	0.000	0.000	0.000	0.000
226	A	230	ASN	0	0.011	0.010	36.991	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	231	PHE	0	-0.023	-0.010	33.281	0.008	0.008	0.000	0.000	0.000	0.000
228	A	232	THR	0	0.021	0.005	37.553	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	233	TRP	0	-0.088	-0.021	37.887	0.011	0.011	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.006	0.009	36.622	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.877	-0.952	38.702	0.103	0.103	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.935	-0.960	37.604	0.126	0.126	0.000	0.000	0.000	0.000
233	A	237	THR	0	0.030	0.009	33.843	0.004	0.004	0.000	0.000	0.000	0.000
234	A	238	ARG	1	0.884	0.940	35.599	-0.116	-0.116	0.000	0.000	0.000	0.000
235	A	239	GLN	0	0.015	0.008	31.839	0.007	0.007	0.000	0.000	0.000	0.000
236	A	240	TRP	0	-0.001	0.000	35.394	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	241	MET	0	0.007	0.001	30.883	0.015	0.015	0.000	0.000	0.000	0.000
238	A	242	TRP	0	0.029	-0.008	30.582	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	243	THR	0	-0.069	-0.033	33.781	0.004	0.004	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.040	-0.037	33.928	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	245	PHE	0	-0.005	-0.002	35.000	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	246	TYR	0	0.019	0.012	39.232	0.002	0.002	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.028	0.009	39.236	0.004	0.004	0.000	0.000	0.000	0.000
244	A	248	TYR	0	-0.022	-0.009	39.148	0.006	0.006	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.059	-0.058	36.208	0.001	0.001	0.000	0.000	0.000	0.000
246	A	250	TRP	0	0.003	0.008	31.856	0.005	0.005	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.748	-0.860	30.409	0.062	0.062	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.011	-0.021	26.069	0.017	0.017	0.000	0.000	0.000	0.000
249	A	253	ASN	0	0.004	0.007	23.620	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	254	TRP	0	0.033	-0.001	21.699	0.019	0.019	0.000	0.000	0.000	0.000
251	A	255	SER	0	-0.070	-0.034	20.208	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	256	ASN	0	-0.005	-0.009	18.475	0.075	0.075	0.000	0.000	0.000	0.000
253	A	257	PRO	0	0.066	0.028	14.095	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	258	ALA	0	-0.011	-0.010	16.456	-0.043	-0.043	0.000	0.000	0.000	0.000
255	A	259	VAL	0	0.025	0.026	18.113	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	260	PHE	0	-0.008	0.002	17.103	-0.044	-0.044	0.000	0.000	0.000	0.000
257	A	261	GLY	0	-0.022	-0.034	17.739	-0.036	-0.036	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.829	-0.902	18.401	0.148	0.148	0.000	0.000	0.000	0.000
259	A	263	MET	0	-0.024	0.005	21.834	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	264	ALA	0	-0.011	-0.004	19.913	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	265	LEU	0	-0.032	-0.017	19.519	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.071	0.040	22.807	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	267	MET	0	-0.035	-0.002	23.791	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.026	-0.029	21.642	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	269	GLU	-1	-0.942	-0.970	25.810	0.027	0.027	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.019	0.010	28.107	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	271	ALA	0	0.006	0.007	28.410	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	272	ASN	0	-0.016	-0.023	27.088	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.036	-0.007	30.794	0.002	0.002	0.000	0.000	0.000	0.000
270	A	274	GLY	0	-0.059	-0.042	33.400	0.003	0.003	0.000	0.000	0.000	0.000
271	A	275	VAL	0	-0.035	0.001	32.787	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.817	-0.901	32.798	-0.089	-0.089	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.036	-0.014	33.165	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	278	PHE	0	0.061	0.025	29.726	0.007	0.007	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.881	0.935	32.545	0.014	0.014	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.030	-0.018	28.180	0.008	0.008	0.000	0.000	0.000	0.000
277	A	281	ASP	-1	-0.748	-0.902	31.779	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	282	SER	0	-0.028	-0.027	32.232	0.009	0.009	0.000	0.000	0.000	0.000
279	A	283	THR	0	0.042	0.005	29.312	0.005	0.005	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.015	0.003	29.645	0.000	0.000	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.055	0.019	31.143	0.000	0.000	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.005	0.031	25.650	0.011	0.011	0.000	0.000	0.000	0.000
283	A	287	TRP	0	-0.009	-0.001	19.801	0.012	0.012	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.854	0.914	26.351	-0.071	-0.071	0.000	0.000	0.000	0.000
285	A	289	ARG	1	0.793	0.862	23.653	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	290	PRO	0	-0.006	-0.001	27.637	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.027	0.016	30.644	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	292	THR	0	-0.036	-0.014	30.724	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	293	ASN	0	0.052	0.019	33.584	0.007	0.007	0.000	0.000	0.000	0.000
290	A	294	CYS	0	-0.084	-0.015	30.903	0.006	0.006	0.000	0.000	0.000	0.000
291	A	295	MET	0	0.045	0.030	31.861	0.001	0.001	0.000	0.000	0.000	0.000
292	A	296	ASN	0	-0.061	-0.037	30.911	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	297	GLN	0	0.018	0.020	26.967	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	298	PRO	0	0.016	-0.001	24.612	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	299	GLU	-1	-0.719	-0.850	21.443	-0.034	-0.034	0.000	0.000	0.000	0.000
296	A	300	ALA	0	0.017	0.016	22.927	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	301	HIS	1	0.821	0.881	25.230	0.083	0.083	0.000	0.000	0.000	0.000
298	A	302	THR	0	0.015	0.017	18.871	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	303	ILE	0	0.041	0.028	20.558	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	304	LEU	0	-0.010	-0.002	21.740	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	305	VAL	0	-0.024	-0.010	19.869	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	306	ALA	0	-0.013	0.002	17.871	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.012	-0.006	19.419	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	308	ARG	1	0.846	0.919	22.044	0.191	0.191	0.000	0.000	0.000	0.000
305	A	309	ALA	0	-0.011	-0.005	18.823	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	310	VAL	0	0.020	0.008	18.193	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.004	0.006	20.334	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.853	-0.934	22.171	-0.257	-0.257	0.000	0.000	0.000	0.000
309	A	313	ILE	0	-0.067	-0.033	17.123	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	314	VAL	0	-0.017	-0.018	20.670	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	315	ALA	0	-0.041	-0.014	23.208	0.016	0.016	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.005	0.007	25.652	0.011	0.011	0.000	0.000	0.000	0.000
313	A	317	SER	0	-0.094	-0.053	27.617	0.008	0.008	0.000	0.000	0.000	0.000
314	A	318	VAL	0	-0.020	-0.003	28.676	0.013	0.013	0.000	0.000	0.000	0.000
315	A	319	VAL	0	-0.077	-0.033	30.205	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	320	MET	0	0.005	-0.008	26.244	0.013	0.013	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.720	0.769	30.452	0.046	0.046	0.000	0.000	0.000	0.000
318	A	322	ALA	0	0.013	0.005	32.402	0.007	0.007	0.000	0.000	0.000	0.000
319	A	323	GLU	-1	-0.911	-0.955	33.516	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	324	ALA	0	-0.025	-0.016	34.780	0.002	0.002	0.000	0.000	0.000	0.000
321	A	325	ILE	0	-0.014	0.004	36.677	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	326	VAL	0	-0.016	-0.003	37.598	0.004	0.004	0.000	0.000	0.000	0.000
323	A	327	PRO	0	0.024	0.015	40.752	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	328	MET	0	-0.005	0.019	40.584	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	329	ALA	0	-0.009	-0.011	39.861	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.924	-0.983	37.111	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	331	LEU	0	-0.005	-0.005	35.647	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	332	PRO	0	-0.039	-0.012	34.380	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	333	PRO	0	-0.001	-0.004	30.738	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	334	TYR	0	0.024	0.005	29.615	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	335	PHE	0	-0.011	0.008	30.031	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	336	GLY	0	0.035	0.034	27.455	-0.018	-0.018	0.000	0.000	0.000	0.000
333	A	337	SER	0	-0.017	-0.028	26.777	0.010	0.010	0.000	0.000	0.000	0.000
334	A	338	GLY	0	0.014	0.003	25.892	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	339	VAL	0	-0.003	-0.012	21.364	0.009	0.009	0.000	0.000	0.000	0.000
336	A	340	GLN	0	0.081	0.029	19.655	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	341	ARG	1	0.900	0.977	24.491	0.178	0.178	0.000	0.000	0.000	0.000
338	A	342	GLY	0	-0.025	-0.013	27.826	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	343	HIS	0	-0.099	-0.049	23.573	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	344	GLU	-1	-0.723	-0.862	24.307	-0.135	-0.135	0.000	0.000	0.000	0.000
341	A	345	CYS	0	-0.040	0.007	26.587	0.004	0.004	0.000	0.000	0.000	0.000
342	A	346	HIS	0	0.016	0.028	28.709	0.003	0.003	0.000	0.000	0.000	0.000
343	A	347	LEU	0	-0.028	-0.018	32.328	0.003	0.003	0.000	0.000	0.000	0.000
344	A	348	ALA	0	0.055	0.032	34.457	0.002	0.002	0.000	0.000	0.000	0.000
345	A	349	TYR	0	0.068	0.024	36.815	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	350	HIS	0	0.014	0.002	40.305	0.003	0.003	0.000	0.000	0.000	0.000
347	A	351	SER	0	0.064	0.021	42.403	0.002	0.002	0.000	0.000	0.000	0.000
348	A	352	THR	0	0.060	0.049	44.407	0.002	0.002	0.000	0.000	0.000	0.000
349	A	353	LEU	0	0.015	0.007	46.243	0.002	0.002	0.000	0.000	0.000	0.000
350	A	354	MET	0	-0.048	0.005	47.334	0.003	0.003	0.000	0.000	0.000	0.000
351	A	355	ALA	0	0.044	0.007	48.746	0.002	0.002	0.000	0.000	0.000	0.000
352	A	356	ALA	0	0.020	-0.002	50.375	0.002	0.002	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.017	0.016	52.110	0.001	0.001	0.000	0.000	0.000	0.000
354	A	358	TRP	0	-0.005	-0.017	52.444	0.002	0.002	0.000	0.000	0.000	0.000
355	A	359	SER	0	0.012	0.014	54.018	0.003	0.003	0.000	0.000	0.000	0.000
356	A	360	ALA	0	-0.009	0.010	56.236	0.001	0.001	0.000	0.000	0.000	0.000
357	A	361	LEU	0	-0.038	-0.017	58.101	0.001	0.001	0.000	0.000	0.000	0.000
358	A	362	ALA	0	-0.038	-0.015	59.572	0.001	0.001	0.000	0.000	0.000	0.000
359	A	363	LEU	0	-0.021	-0.018	58.884	0.001	0.001	0.000	0.000	0.000	0.000
360	A	364	GLN	0	-0.027	-0.005	62.346	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	365	ARG	1	0.771	0.870	58.875	0.029	0.029	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.009	0.010	58.555	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	367	ASP	-1	-0.814	-0.926	57.308	-0.035	-0.035	0.000	0.000	0.000	0.000
364	A	368	ILE	0	0.033	0.026	53.954	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	369	LEU	0	-0.015	-0.005	52.499	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	370	GLN	0	-0.045	-0.030	52.481	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	371	ASP	-1	-0.856	-0.935	51.696	-0.049	-0.049	0.000	0.000	0.000	0.000
368	A	372	VAL	0	0.022	0.011	47.621	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	373	ILE	0	-0.037	-0.031	47.863	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	374	ALA	0	-0.076	-0.035	47.952	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	375	HIS	0	-0.048	-0.012	46.259	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	376	SER	0	-0.032	-0.014	43.917	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	377	PRO	0	-0.016	-0.003	39.025	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	378	PRO	0	-0.016	-0.009	38.521	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	379	LEU	0	0.012	0.014	37.342	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	380	PRO	0	-0.078	-0.038	32.771	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	381	PRO	0	0.032	0.000	32.792	0.005	0.005	0.000	0.000	0.000	0.000
378	A	382	ASN	0	-0.021	-0.015	30.905	0.003	0.003	0.000	0.000	0.000	0.000
379	A	383	CYS	0	0.016	0.026	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	384	ALA	0	-0.031	-0.022	34.990	0.002	0.002	0.000	0.000	0.000	0.000
381	A	385	TRP	0	0.042	0.018	37.754	0.001	0.001	0.000	0.000	0.000	0.000
382	A	386	LEU	0	-0.010	0.015	38.048	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	387	SER	0	-0.007	-0.012	41.749	0.002	0.002	0.000	0.000	0.000	0.000
384	A	388	TYR	0	0.000	-0.025	43.936	0.001	0.001	0.000	0.000	0.000	0.000
385	A	389	VAL	0	0.041	0.039	47.492	0.000	0.000	0.000	0.000	0.000	0.000
386	A	390	ARG	1	0.845	0.923	49.770	0.018	0.018	0.000	0.000	0.000	0.000
387	A	391	CYS	0	-0.011	-0.001	45.187	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	392	HIS	0	0.093	0.053	42.323	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	393	ASP	-1	-0.808	-0.893	43.889	0.000	0.000	0.000	0.000	0.000	0.000
390	A	394	ASP	-1	-0.881	-0.948	47.326	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	395	ILE	0	-0.058	-0.032	48.327	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	396	GLY	0	0.066	0.042	47.302	0.002	0.002	0.000	0.000	0.000	0.000
393	A	397	TRP	0	-0.015	-0.046	48.249	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	398	ASN	0	0.049	0.018	44.139	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	399	VAL	0	-0.029	-0.002	43.870	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	400	LEU	0	-0.006	-0.002	46.044	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	401	GLN	0	-0.039	-0.020	47.919	0.001	0.001	0.000	0.000	0.000	0.000
398	A	402	HIS	0	-0.034	-0.021	46.847	0.003	0.003	0.000	0.000	0.000	0.000
399	A	403	GLU	-1	-0.791	-0.919	47.869	-0.041	-0.041	0.000	0.000	0.000	0.000
400	A	404	ALA	0	-0.049	-0.009	51.354	0.001	0.001	0.000	0.000	0.000	0.000
401	A	405	ALA	0	-0.018	-0.009	52.423	0.002	0.002	0.000	0.000	0.000	0.000
402	A	406	GLY	0	0.000	0.012	53.986	0.001	0.001	0.000	0.000	0.000	0.000
403	A	407	THR	0	-0.035	-0.043	52.796	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	408	ALA	0	-0.032	-0.027	55.785	0.001	0.001	0.000	0.000	0.000	0.000
405	A	409	ALA	0	-0.030	-0.015	56.824	0.001	0.001	0.000	0.000	0.000	0.000
406	A	410	GLN	0	-0.001	0.010	54.951	0.001	0.001	0.000	0.000	0.000	0.000
407	A	411	PRO	0	0.032	0.035	57.802	0.001	0.001	0.000	0.000	0.000	0.000
408	A	412	PRO	0	0.054	0.038	57.280	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	413	PHE	0	-0.013	-0.007	53.468	0.001	0.001	0.000	0.000	0.000	0.000
410	A	414	SER	0	0.023	0.020	57.304	0.001	0.001	0.000	0.000	0.000	0.000
411	A	415	LEU	0	0.094	0.032	51.892	0.001	0.001	0.000	0.000	0.000	0.000
412	A	416	ARG	1	0.942	0.967	55.059	0.006	0.006	0.000	0.000	0.000	0.000
413	A	417	GLU	-1	-0.927	-0.961	58.244	-0.015	-0.015	0.000	0.000	0.000	0.000
414	A	418	VAL	0	0.009	0.010	56.431	0.000	0.000	0.000	0.000	0.000	0.000
415	A	419	ALA	0	0.018	0.007	55.989	0.000	0.000	0.000	0.000	0.000	0.000
416	A	420	GLN	0	-0.012	-0.021	57.816	0.000	0.000	0.000	0.000	0.000	0.000
417	A	421	PHE	0	-0.003	0.016	61.350	0.001	0.001	0.000	0.000	0.000	0.000
418	A	422	TYR	0	-0.012	-0.044	57.953	0.001	0.001	0.000	0.000	0.000	0.000
419	A	423	ALA	0	-0.034	-0.002	59.512	0.001	0.001	0.000	0.000	0.000	0.000
420	A	424	ASN	0	-0.045	-0.019	61.153	0.001	0.001	0.000	0.000	0.000	0.000
421	A	425	ALA	0	-0.009	-0.003	63.620	0.001	0.001	0.000	0.000	0.000	0.000
422	A	426	VAL	0	-0.022	-0.011	65.496	0.001	0.001	0.000	0.000	0.000	0.000
423	A	427	PRO	0	-0.009	-0.021	67.917	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	428	GLY	0	0.001	0.000	70.710	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	429	SER	0	-0.019	0.010	64.689	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	430	TYR	0	0.015	-0.003	62.912	0.001	0.001	0.000	0.000	0.000	0.000
427	A	431	ALA	0	-0.021	0.011	61.685	0.000	0.000	0.000	0.000	0.000	0.000
428	A	432	ARG	1	0.763	0.870	62.609	0.009	0.009	0.000	0.000	0.000	0.000
429	A	433	GLY	0	0.042	0.025	59.033	0.000	0.000	0.000	0.000	0.000	0.000
430	A	434	GLU	-1	-0.924	-0.969	57.956	0.002	0.002	0.000	0.000	0.000	0.000
431	A	435	SER	0	-0.022	-0.013	56.514	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	436	PHE	0	-0.006	0.001	48.681	0.002	0.002	0.000	0.000	0.000	0.000
433	A	437	GLN	0	-0.015	-0.009	50.728	0.002	0.002	0.000	0.000	0.000	0.000
434	A	438	SER	0	-0.008	-0.027	52.410	0.000	0.000	0.000	0.000	0.000	0.000
435	A	439	SER	0	-0.025	-0.020	51.571	0.001	0.001	0.000	0.000	0.000	0.000
436	A	440	GLY	0	0.054	0.050	47.670	0.004	0.004	0.000	0.000	0.000	0.000
437	A	441	ASP	-1	-0.856	-0.910	46.620	0.001	0.001	0.000	0.000	0.000	0.000
438	A	442	GLY	0	-0.043	-0.023	48.819	0.001	0.001	0.000	0.000	0.000	0.000
439	A	443	VAL	0	-0.085	-0.045	50.532	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	444	HIS	0	-0.050	-0.014	51.603	0.001	0.001	0.000	0.000	0.000	0.000
441	A	445	GLY	0	0.066	0.038	51.000	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	446	THR	0	-0.041	-0.012	51.917	0.001	0.001	0.000	0.000	0.000	0.000
443	A	447	ASN	0	0.073	0.024	52.360	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	448	GLY	0	0.024	0.007	54.489	0.000	0.000	0.000	0.000	0.000	0.000
445	A	449	MET	0	-0.019	-0.003	54.690	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	450	SER	0	0.027	-0.015	54.358	0.000	0.000	0.000	0.000	0.000	0.000
447	A	451	ALA	0	0.028	0.014	56.858	0.000	0.000	0.000	0.000	0.000	0.000
448	A	452	ALA	0	-0.007	-0.001	59.820	0.000	0.000	0.000	0.000	0.000	0.000
449	A	453	LEU	0	-0.005	0.009	55.659	0.000	0.000	0.000	0.000	0.000	0.000
450	A	454	VAL	0	-0.017	-0.010	59.263	0.000	0.000	0.000	0.000	0.000	0.000
451	A	455	GLY	0	0.034	0.009	61.865	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	456	VAL	0	-0.031	-0.008	63.438	0.001	0.001	0.000	0.000	0.000	0.000
453	A	457	GLN	0	-0.020	-0.015	63.929	0.000	0.000	0.000	0.000	0.000	0.000
454	A	458	ALA	0	0.037	0.025	66.374	0.001	0.001	0.000	0.000	0.000	0.000
455	A	459	ALA	0	-0.024	-0.004	68.570	0.000	0.000	0.000	0.000	0.000	0.000
456	A	460	HIS	0	0.007	-0.001	67.115	0.000	0.000	0.000	0.000	0.000	0.000
457	A	461	GLU	-1	-0.855	-0.914	68.609	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	462	HIS	0	-0.050	-0.017	72.094	0.001	0.001	0.000	0.000	0.000	0.000
459	A	463	ALA	0	-0.048	-0.021	74.358	0.000	0.000	0.000	0.000	0.000	0.000
460	A	464	ASP	-1	-0.854	-0.931	73.637	-0.014	-0.014	0.000	0.000	0.000	0.000
461	A	465	ALA	0	0.034	-0.004	73.027	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	466	ALA	0	-0.008	-0.007	72.744	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	467	ALA	0	-0.057	-0.035	71.079	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	468	ALA	0	0.039	0.012	68.671	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	469	ALA	0	-0.019	-0.008	67.659	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	470	ARG	1	0.971	0.986	67.665	0.016	0.016	0.000	0.000	0.000	0.000
467	A	471	ALA	0	-0.007	0.014	64.733	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	472	VAL	0	0.016	-0.004	63.294	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	473	ASP	-1	-0.853	-0.916	62.601	-0.026	-0.026	0.000	0.000	0.000	0.000
470	A	474	ARG	1	0.883	0.951	61.486	0.018	0.018	0.000	0.000	0.000	0.000
471	A	475	LEU	0	-0.019	0.002	56.987	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	476	VAL	0	0.006	-0.011	57.669	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	477	LEU	0	-0.037	0.001	57.851	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	478	LEU	0	0.001	0.002	54.818	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	479	TYR	0	-0.020	-0.068	50.995	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	480	ALA	0	-0.022	-0.007	53.055	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	481	VAL	0	0.005	0.010	51.343	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	482	SER	0	-0.010	-0.010	48.977	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	483	LEU	0	-0.026	-0.020	48.722	-0.004	-0.004	0.000	0.000	0.000	0.000
480	A	484	ALA	0	0.016	0.015	50.202	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	485	MET	0	-0.007	0.012	45.244	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	486	PRO	0	-0.032	-0.001	42.522	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	487	GLY	0	0.051	-0.001	41.255	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	488	VAL	0	-0.015	0.003	40.338	0.001	0.001	0.000	0.000	0.000	0.000
485	A	489	PRO	0	-0.040	-0.001	43.129	0.003	0.003	0.000	0.000	0.000	0.000
486	A	490	LEU	0	-0.005	-0.017	42.634	0.000	0.000	0.000	0.000	0.000	0.000
487	A	491	ILE	0	-0.018	-0.015	46.361	0.002	0.002	0.000	0.000	0.000	0.000
488	A	492	TYR	0	-0.036	-0.020	48.042	0.000	0.000	0.000	0.000	0.000	0.000
489	A	493	MET	0	0.027	0.014	49.571	0.001	0.001	0.000	0.000	0.000	0.000
490	A	494	GLY	0	0.033	0.008	51.379	0.002	0.002	0.000	0.000	0.000	0.000
491	A	495	ASP	-1	-0.735	-0.821	53.558	-0.022	-0.022	0.000	0.000	0.000	0.000
492	A	496	GLU	-1	-0.799	-0.879	54.155	-0.025	-0.025	0.000	0.000	0.000	0.000
493	A	497	LEU	0	-0.070	-0.049	56.529	0.000	0.000	0.000	0.000	0.000	0.000
494	A	498	ALA	0	-0.044	-0.021	58.728	0.001	0.001	0.000	0.000	0.000	0.000
495	A	499	LEU	0	-0.024	-0.003	56.035	0.001	0.001	0.000	0.000	0.000	0.000
496	A	500	PRO	0	-0.005	-0.003	58.944	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	501	ASN	0	0.050	0.015	58.572	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	502	ASP	-1	-0.879	-0.942	57.387	0.002	0.002	0.000	0.000	0.000	0.000
499	A	503	THR	0	0.045	0.002	58.725	0.000	0.000	0.000	0.000	0.000	0.000
500	A	504	ALA	0	0.001	0.005	60.134	0.001	0.001	0.000	0.000	0.000	0.000
501	A	505	TYR	0	-0.039	-0.023	56.166	0.002	0.002	0.000	0.000	0.000	0.000
502	A	506	LEU	0	0.001	0.006	58.249	0.002	0.002	0.000	0.000	0.000	0.000
503	A	507	ASP	-1	-0.957	-0.966	60.590	0.011	0.011	0.000	0.000	0.000	0.000
504	A	508	ASP	-1	-0.878	-0.943	56.454	0.019	0.019	0.000	0.000	0.000	0.000
505	A	509	ALA	0	-0.063	-0.050	57.682	0.000	0.000	0.000	0.000	0.000	0.000
506	A	510	GLN	0	0.008	0.009	50.344	0.000	0.000	0.000	0.000	0.000	0.000
507	A	511	ARG	1	0.890	0.946	52.550	-0.010	-0.010	0.000	0.000	0.000	0.000
508	A	512	ARG	1	0.953	0.991	54.311	-0.021	-0.021	0.000	0.000	0.000	0.000
509	A	513	HIS	0	-0.048	-0.018	49.649	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	514	GLU	-1	-0.804	-0.862	48.989	0.011	0.011	0.000	0.000	0.000	0.000
511	A	515	GLY	0	0.078	0.016	52.509	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	516	ARG	1	0.769	0.853	44.850	-0.009	-0.009	0.000	0.000	0.000	0.000
513	A	517	TRP	0	-0.027	-0.028	49.698	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	518	LEU	0	-0.021	0.022	53.543	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	519	HIS	0	-0.021	-0.016	49.783	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	520	ARG	1	0.900	0.962	46.349	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	521	PRO	0	0.071	0.044	52.524	0.003	0.003	0.000	0.000	0.000	0.000
518	A	522	ALA	0	-0.024	-0.016	53.863	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	523	MET	0	-0.021	-0.021	54.001	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	524	ALA	0	0.023	0.028	55.911	0.001	0.001	0.000	0.000	0.000	0.000
521	A	525	TRP	0	-0.032	-0.049	53.514	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	526	GLU	-1	-0.878	-0.952	59.896	-0.009	-0.009	0.000	0.000	0.000	0.000
523	A	527	LEU	0	0.009	0.008	61.577	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	528	ALA	0	0.043	0.028	58.594	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	529	ALA	0	-0.080	-0.028	60.456	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	530	GLN	0	0.003	-0.002	63.222	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	531	ARG	1	0.876	0.942	58.766	0.024	0.024	0.000	0.000	0.000	0.000
528	A	532	HIS	1	0.812	0.896	60.620	0.025	0.025	0.000	0.000	0.000	0.000
529	A	533	ASP	-1	-0.840	-0.893	64.933	-0.018	-0.018	0.000	0.000	0.000	0.000
530	A	534	ALA	0	0.021	-0.002	67.883	0.000	0.000	0.000	0.000	0.000	0.000
531	A	535	SER	0	-0.084	-0.038	68.957	0.000	0.000	0.000	0.000	0.000	0.000
532	A	536	THR	0	0.013	0.012	67.117	0.001	0.001	0.000	0.000	0.000	0.000
533	A	537	LEU	0	0.030	0.010	64.281	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	538	ALA	0	0.044	0.019	62.454	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	539	GLY	0	0.002	0.002	62.490	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	540	THR	0	-0.029	-0.012	64.198	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	541	VAL	0	-0.006	-0.009	59.294	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	542	TYR	0	0.050	0.027	56.464	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	543	THR	0	-0.054	-0.041	59.485	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	544	ARG	1	0.862	0.928	61.344	0.026	0.026	0.000	0.000	0.000	0.000
541	A	545	LEU	0	0.034	0.026	55.403	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	546	ARG	1	0.905	0.946	53.862	0.039	0.039	0.000	0.000	0.000	0.000
543	A	547	ALA	0	-0.047	0.000	57.350	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	548	LEU	0	0.052	0.021	55.724	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	549	ILE	0	-0.003	0.001	51.592	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	550	ARG	1	0.919	0.963	53.151	0.038	0.038	0.000	0.000	0.000	0.000
547	A	551	LEU	0	-0.017	-0.009	54.961	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	552	ARG	1	0.843	0.926	45.363	0.064	0.064	0.000	0.000	0.000	0.000
549	A	553	ALA	0	0.004	0.006	50.085	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	554	GLY	0	-0.029	-0.009	50.750	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	555	LEU	0	-0.043	-0.025	51.924	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	556	PRO	0	0.021	-0.005	48.342	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	557	ALA	0	-0.038	-0.010	47.636	-0.004	-0.004	0.000	0.000	0.000	0.000
554	A	558	LEU	0	0.025	0.000	48.356	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	559	ALA	0	0.001	0.027	43.596	0.000	0.000	0.000	0.000	0.000	0.000
556	A	560	ALA	0	-0.001	-0.014	40.177	0.000	0.000	0.000	0.000	0.000	0.000
557	A	561	THR	0	-0.015	-0.002	39.238	0.000	0.000	0.000	0.000	0.000	0.000
558	A	562	GLN	0	-0.067	-0.013	41.461	0.001	0.001	0.000	0.000	0.000	0.000
559	A	563	SER	0	0.042	0.025	44.651	0.002	0.002	0.000	0.000	0.000	0.000
560	A	564	LEU	0	0.055	0.024	45.391	0.003	0.003	0.000	0.000	0.000	0.000
561	A	565	GLY	0	0.017	0.027	47.368	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	566	SER	0	0.010	0.010	50.092	0.002	0.002	0.000	0.000	0.000	0.000
563	A	567	VAL	0	-0.030	-0.020	53.043	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	568	ALA	0	0.023	0.010	56.583	0.002	0.002	0.000	0.000	0.000	0.000
565	A	569	LEU	0	-0.004	-0.011	58.580	0.000	0.000	0.000	0.000	0.000	0.000
566	A	570	GLY	0	-0.008	-0.007	62.065	0.001	0.001	0.000	0.000	0.000	0.000
567	A	571	ASP	-1	-0.791	-0.856	64.758	-0.029	-0.029	0.000	0.000	0.000	0.000
568	A	572	ALA	0	0.059	0.029	62.246	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	573	ARG	1	0.855	0.891	61.980	0.027	0.027	0.000	0.000	0.000	0.000
570	A	574	LEU	0	-0.046	-0.011	62.268	0.000	0.000	0.000	0.000	0.000	0.000
571	A	575	PHE	0	0.026	0.016	52.664	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	576	ALA	0	-0.015	0.001	57.417	0.000	0.000	0.000	0.000	0.000	0.000
573	A	577	LEU	0	0.015	0.021	51.101	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	578	THR	0	-0.011	-0.019	52.082	0.002	0.002	0.000	0.000	0.000	0.000
575	A	579	ARG	1	0.751	0.857	45.554	0.077	0.077	0.000	0.000	0.000	0.000
576	A	580	GLY	0	0.042	0.020	48.781	0.001	0.001	0.000	0.000	0.000	0.000
577	A	581	ASP	-1	-0.931	-0.957	49.615	-0.080	-0.080	0.000	0.000	0.000	0.000
578	A	582	SER	0	-0.130	-0.080	52.690	0.003	0.003	0.000	0.000	0.000	0.000
579	A	583	PHE	0	0.073	0.035	52.888	0.002	0.002	0.000	0.000	0.000	0.000
580	A	584	LEU	0	-0.024	-0.011	54.588	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	585	ALA	0	-0.009	0.013	55.333	0.002	0.002	0.000	0.000	0.000	0.000
582	A	586	VAL	0	-0.007	-0.010	57.243	0.000	0.000	0.000	0.000	0.000	0.000
583	A	587	HIS	0	-0.016	-0.020	55.744	0.001	0.001	0.000	0.000	0.000	0.000
584	A	588	ASN	0	-0.024	-0.014	60.655	0.000	0.000	0.000	0.000	0.000	0.000
585	A	589	PHE	0	0.017	-0.005	56.789	0.001	0.001	0.000	0.000	0.000	0.000
586	A	590	SER	0	0.003	-0.006	62.465	0.002	0.002	0.000	0.000	0.000	0.000
587	A	591	ASP	-1	-0.922	-0.967	66.113	-0.021	-0.021	0.000	0.000	0.000	0.000
588	A	592	VAL	0	-0.001	-0.009	69.165	0.001	0.001	0.000	0.000	0.000	0.000
589	A	593	PRO	0	-0.042	-0.013	69.584	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	594	LEU	0	0.006	0.005	66.895	0.000	0.000	0.000	0.000	0.000	0.000
591	A	595	PRO	0	-0.022	-0.002	69.030	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	596	VAL	0	0.010	-0.007	64.172	0.000	0.000	0.000	0.000	0.000	0.000
593	A	597	ASP	-1	-0.805	-0.902	67.589	-0.040	-0.040	0.000	0.000	0.000	0.000
594	A	598	LEU	0	-0.013	-0.020	63.390	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	599	THR	0	-0.045	-0.030	64.422	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	600	GLN	0	-0.019	-0.001	65.520	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	601	THR	0	-0.009	0.013	60.228	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	602	GLY	0	-0.017	0.000	60.350	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	603	HIS	1	0.854	0.915	57.200	0.053	0.053	0.000	0.000	0.000	0.000
600	A	604	ALA	0	0.035	0.012	62.265	0.001	0.001	0.000	0.000	0.000	0.000
601	A	605	LEU	0	-0.025	-0.027	64.984	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	606	TRP	0	-0.039	-0.006	56.153	-0.002	-0.002	0.000	0.000	0.000	0.000
603	A	607	ALA	0	-0.011	-0.007	62.489	0.002	0.002	0.000	0.000	0.000	0.000
604	A	608	VAL	0	0.009	0.012	62.347	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	609	LEU	0	-0.037	-0.033	57.988	0.000	0.000	0.000	0.000	0.000	0.000
606	A	610	ASP	-1	-0.797	-0.885	62.289	-0.036	-0.036	0.000	0.000	0.000	0.000
607	A	611	THR	0	-0.052	-0.042	59.475	0.000	0.000	0.000	0.000	0.000	0.000
608	A	612	ASP	-1	-0.946	-0.969	61.863	-0.033	-0.033	0.000	0.000	0.000	0.000
609	A	613	GLY	0	-0.082	-0.030	64.550	0.001	0.001	0.000	0.000	0.000	0.000
610	A	614	THR	0	-0.050	-0.045	65.309	0.002	0.002	0.000	0.000	0.000	0.000
611	A	615	GLY	0	-0.034	0.031	68.369	0.001	0.001	0.000	0.000	0.000	0.000
612	A	616	ASP	-1	-0.936	-1.007	67.925	-0.036	-0.036	0.000	0.000	0.000	0.000
613	A	617	ALA	0	-0.014	0.029	68.163	0.000	0.000	0.000	0.000	0.000	0.000
614	A	618	PRO	0	-0.063	-0.061	63.409	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	619	GLU	-1	-0.887	-0.962	66.397	-0.038	-0.038	0.000	0.000	0.000	0.000
616	A	620	PRO	0	-0.062	-0.022	66.746	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	621	HIS	0	0.002	0.010	66.930	0.003	0.003	0.000	0.000	0.000	0.000
618	A	622	THR	0	-0.028	-0.038	67.314	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	623	GLU	-1	-0.881	-0.918	68.564	-0.037	-0.037	0.000	0.000	0.000	0.000
620	A	624	LEU	0	-0.014	-0.005	64.054	0.000	0.000	0.000	0.000	0.000	0.000
621	A	625	LEU	0	0.015	0.009	68.679	0.001	0.001	0.000	0.000	0.000	0.000
622	A	626	LEU	0	-0.056	-0.021	63.470	0.000	0.000	0.000	0.000	0.000	0.000
623	A	627	PRO	0	0.047	0.019	67.221	0.001	0.001	0.000	0.000	0.000	0.000
624	A	628	ALA	0	0.022	0.015	67.340	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	629	TYR	0	0.011	-0.009	63.474	0.001	0.001	0.000	0.000	0.000	0.000
626	A	630	GLY	0	0.003	0.023	63.364	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	631	VAL	0	0.041	0.012	58.706	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	632	ARG	1	0.919	0.960	61.140	0.036	0.036	0.000	0.000	0.000	0.000
629	A	633	TRP	0	0.035	0.019	53.821	-0.002	-0.002	0.000	0.000	0.000	0.000
630	A	634	LEU	0	0.012	0.003	58.809	0.001	0.001	0.000	0.000	0.000	0.000
631	A	635	GLN	0	0.016	0.001	55.570	0.000	0.000	0.000	0.000	0.000	0.000
632	A	636	ARG	1	0.932	0.980	54.386	0.073	0.073	0.000	0.000	0.000	0.000
633	A	637	ARG	1	0.930	0.972	58.461	0.051	0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)