FMO DATABASE

FMODB ID: VQ3J1

Calculation Name: 1I5P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I5P

Chain ID: A

ChEMBL ID:

UniProt ID: P0A377

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

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	632
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15136522.611208
FMO2-HF: Nuclear repulsion	14888809.414508
FMO2-HF: Total energy	-247713.1967
FMO2-MP2: Total energy	-248442.196569

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.
-7.367	-0.76	4.73	-4.076	-7.265	-0.008

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 : 0.020 / 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	3	ASN	0	0.060	0.028	3.810	-2.514	0.152	-0.017	-1.462	-1.188	0.006
4	A	4	VAL	0	-0.005	0.019	2.127	-0.775	-0.649	3.544	-0.698	-2.973	0.002
5	A	5	LEU	0	0.000	-0.014	2.790	-4.028	-1.960	0.444	-1.089	-1.423	-0.013
6	A	6	ASN	0	0.031	0.006	2.206	-1.732	-0.126	0.760	-0.814	-1.553	-0.003
7	A	7	SER	0	-0.004	-0.018	6.090	0.160	0.160	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.050	0.040	9.320	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.805	0.899	11.810	0.311	0.311	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.025	-0.031	14.889	0.046	0.046	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.028	-0.010	15.396	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.111	0.045	14.019	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.063	-0.047	13.762	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.828	-0.905	11.137	0.344	0.344	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.042	0.030	6.977	-0.081	-0.081	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.001	0.015	9.051	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.028	-0.035	11.621	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.026	-0.024	10.963	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.030	0.001	5.529	-0.127	-0.127	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.056	-0.022	6.999	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.008	-0.013	9.465	0.076	0.076	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.761	-0.857	11.070	-0.376	-0.376	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.017	-0.003	11.371	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.009	-0.019	13.603	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.015	0.000	16.410	0.056	0.056	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.022	0.008	18.563	0.048	0.048	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.841	-0.939	19.880	-0.338	-0.338	0.000	0.000	0.000	0.000
28	A	28	HIS	1	0.762	0.849	16.814	0.292	0.292	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.822	0.919	21.539	0.260	0.260	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.005	-0.006	24.345	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.072	0.012	28.070	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.804	-0.883	30.607	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.011	0.000	25.590	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.035	0.023	25.832	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.002	-0.002	28.566	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.852	0.897	30.694	0.080	0.080	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.844	-0.907	24.468	-0.191	-0.191	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.015	0.000	28.297	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.048	-0.026	31.093	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.785	-0.858	30.297	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.028	-0.017	28.783	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.737	0.844	30.969	0.116	0.116	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.766	0.851	33.310	0.086	0.086	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.030	-0.023	30.757	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.815	-0.879	28.631	-0.161	-0.161	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.048	-0.035	31.536	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.005	0.026	32.560	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.022	-0.027	33.209	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.007	-0.010	36.759	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.030	-0.005	34.651	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.108	0.064	37.118	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.043	0.011	34.607	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.012	0.007	34.513	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.025	0.016	34.468	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.056	0.048	31.785	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.006	0.007	31.206	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.020	0.005	32.722	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.004	-0.003	31.158	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.027	-0.027	28.464	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.012	-0.017	29.448	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.017	-0.010	32.066	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.024	-0.014	26.717	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.830	0.907	24.739	0.197	0.197	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.768	0.891	28.961	0.120	0.120	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.022	-0.011	30.170	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.001	0.006	27.136	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.013	0.001	27.006	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.006	0.007	29.411	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.028	0.010	31.626	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.021	0.000	33.101	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.888	0.933	34.639	0.107	0.107	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.791	0.870	38.021	0.075	0.075	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.059	-0.042	36.363	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.004	-0.010	39.141	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.016	0.010	42.452	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.796	-0.894	36.513	-0.101	-0.101	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.023	-0.003	38.191	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.033	-0.024	39.889	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.013	0.004	41.972	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.052	-0.014	35.870	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.010	-0.020	39.771	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.027	-0.022	41.723	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.025	0.036	42.361	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.007	-0.021	44.198	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.017	0.010	47.070	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.047	-0.026	47.099	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.018	-0.011	47.242	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.033	0.022	44.640	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.028	0.023	40.507	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.009	0.013	43.744	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.029	-0.027	45.541	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.900	-0.952	42.507	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.044	0.032	40.785	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.028	0.011	43.635	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.886	0.925	46.895	0.071	0.071	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.767	-0.866	40.625	-0.106	-0.106	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.010	-0.005	43.569	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.786	-0.860	44.546	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.025	-0.010	45.244	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.019	-0.001	39.210	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.037	-0.025	43.711	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.024	0.000	46.111	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.039	-0.009	48.655	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.826	0.877	50.655	0.070	0.070	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.012	0.012	51.859	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.015	0.010	54.872	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.042	-0.007	58.033	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.877	-0.930	60.018	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.002	-0.014	54.876	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.024	0.003	53.971	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.030	0.028	55.900	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.875	0.924	57.169	0.063	0.063	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.040	0.010	51.405	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.029	-0.037	53.341	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.013	0.018	54.495	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.759	-0.858	53.434	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.041	-0.011	48.390	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.006	0.004	51.187	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.004	-0.003	53.684	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.013	-0.005	47.618	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.035	0.021	49.129	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.007	-0.001	50.156	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.056	0.017	53.093	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.027	0.007	46.385	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.815	0.922	49.314	0.055	0.055	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.820	-0.911	50.276	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.006	-0.005	47.563	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.013	-0.014	46.022	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.062	0.038	48.962	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.001	0.028	51.518	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.013	0.003	47.747	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.757	-0.861	47.240	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.007	-0.017	50.120	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.037	-0.017	52.592	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.027	-0.017	47.801	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.057	-0.020	50.980	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.007	0.004	52.970	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.036	-0.017	54.234	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.057	-0.031	54.783	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.005	0.006	59.120	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.020	0.013	59.835	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.039	-0.016	56.585	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.106	0.071	58.760	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.045	0.044	56.823	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.071	-0.084	57.839	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.133	0.092	50.938	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.054	0.011	54.057	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.022	-0.004	55.156	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.020	-0.027	54.009	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.049	-0.022	50.462	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.013	-0.020	52.958	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.010	-0.003	55.738	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.001	0.014	50.127	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.059	0.044	50.604	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.037	-0.025	52.580	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.006	-0.007	54.364	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.009	-0.002	47.016	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.047	-0.016	51.696	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.018	0.000	53.576	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.817	0.893	52.467	0.065	0.065	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.004	0.016	46.890	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.064	0.031	50.947	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.067	-0.034	53.317	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.045	-0.023	48.777	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.024	-0.018	49.138	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.008	0.016	51.476	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.063	0.022	53.733	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.012	-0.001	54.556	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.024	-0.012	52.071	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.029	-0.011	49.368	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.030	0.005	43.783	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.015	-0.002	45.712	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.001	0.002	46.903	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.004	0.016	42.442	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.030	0.010	41.436	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.005	0.008	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.004	-0.007	44.533	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.019	0.014	40.072	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.038	0.006	38.022	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.005	-0.003	42.087	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.002	-0.004	42.758	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.022	0.008	37.976	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.038	0.006	41.032	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.021	0.027	43.644	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.022	0.000	40.957	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.029	-0.035	39.843	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.033	-0.004	41.310	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.011	-0.006	44.436	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.845	0.911	34.375	0.147	0.147	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.774	-0.864	41.030	-0.102	-0.102	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.010	0.004	42.997	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.082	-0.042	42.426	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.073	-0.041	37.781	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.040	-0.022	41.608	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.004	0.001	44.414	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.900	-0.949	46.179	-0.069	-0.069	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.913	-0.960	43.165	-0.073	-0.073	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.034	-0.040	45.420	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.001	0.020	49.910	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.092	-0.037	49.332	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.021	0.011	51.816	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.098	0.024	51.412	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.012	0.004	51.841	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.006	0.012	51.838	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.050	0.036	45.546	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.849	0.898	46.871	0.091	0.091	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.006	-0.011	49.266	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.048	-0.001	47.267	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.904	0.961	41.964	0.100	0.100	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.845	-0.903	45.132	-0.103	-0.103	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.027	-0.005	47.280	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.043	0.033	39.797	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.912	0.972	42.744	0.117	0.117	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.020	-0.034	43.795	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.084	0.039	45.999	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.009	0.004	39.466	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.805	0.902	42.449	0.102	0.102	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.864	-0.907	44.066	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.012	-0.040	43.660	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.021	-0.005	40.230	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.002	-0.004	41.835	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.021	0.030	44.045	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	CYS	0	-0.015	0.003	41.242	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.018	0.009	38.715	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.002	-0.007	41.729	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.027	-0.008	45.139	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.024	0.008	37.854	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.008	-0.012	40.514	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.060	-0.036	43.195	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.004	0.004	44.666	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.014	0.003	37.870	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.926	0.947	43.089	0.115	0.115	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.025	0.006	45.397	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.045	-0.005	41.327	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.005	-0.019	44.986	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.003	0.016	41.452	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.932	0.978	40.508	0.108	0.108	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.018	0.004	33.252	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	HIS	1	0.809	0.907	34.631	0.147	0.147	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.822	-0.934	36.603	-0.131	-0.131	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.063	-0.009	37.365	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.025	-0.022	31.646	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.757	-0.861	34.700	-0.159	-0.159	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.016	0.017	36.163	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.863	0.936	30.570	0.234	0.234	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.028	-0.024	31.546	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.004	-0.008	33.889	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	MET	0	0.017	0.004	36.830	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.021	-0.022	31.740	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.002	30.208	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.053	-0.038	33.839	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.023	-0.019	36.936	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.014	-0.011	34.753	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.784	-0.845	28.940	-0.261	-0.261	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.037	-0.016	32.804	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.001	0.010	35.615	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.043	-0.030	31.379	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.032	-0.005	30.322	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	TRP	0	0.024	0.006	33.358	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.014	0.013	35.155	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.016	-0.018	29.790	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.043	0.030	33.825	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.751	0.887	35.715	0.175	0.175	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.005	-0.031	31.761	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.067	0.024	32.695	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.038	0.029	27.938	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.031	-0.007	26.138	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	268	MET	0	0.033	0.018	19.245	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.011	-0.014	23.866	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.054	-0.046	19.439	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.016	-0.020	20.447	-0.057	-0.057	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.066	0.034	22.649	0.024	0.024	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.023	-0.005	25.292	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.026	0.002	24.021	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.025	0.024	26.491	0.025	0.025	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.003	-0.006	26.679	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.047	0.032	28.360	0.017	0.017	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.058	0.009	29.365	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.015	0.010	31.805	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.022	-0.032	33.476	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.082	0.035	36.641	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.052	-0.029	39.291	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	GLN	0	0.030	0.036	37.622	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.060	0.045	34.456	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.001	-0.006	38.921	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.020	0.041	40.141	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.001	-0.009	41.375	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.028	-0.027	38.309	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.054	0.013	41.989	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.046	0.017	41.059	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.024	-0.019	40.574	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.023	0.009	39.492	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	TRP	0	-0.011	-0.011	32.077	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.009	-0.006	35.026	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.023	0.011	33.854	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.027	0.032	32.778	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	297	TYR	0	0.042	0.037	30.378	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.052	-0.030	29.018	-0.019	-0.019	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.001	0.000	28.374	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	300	PHE	0	-0.030	-0.043	26.928	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.053	-0.033	24.266	-0.043	-0.043	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.006	0.024	23.269	-0.030	-0.030	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.014	-0.015	18.944	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.011	-0.016	18.743	-0.049	-0.049	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.052	-0.005	17.807	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.033	-0.010	14.434	-0.087	-0.087	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.014	0.017	9.248	0.052	0.052	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.017	-0.003	12.905	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.026	-0.019	12.808	-0.035	-0.035	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.028	-0.027	14.105	0.044	0.044	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.054	0.003	17.318	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.027	-0.016	20.707	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.071	0.013	22.876	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.049	-0.029	26.566	0.007	0.007	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.848	0.939	25.228	0.132	0.132	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.033	-0.014	30.826	0.008	0.008	0.000	0.000	0.000	0.000
317	A	317	SER	0	0.047	0.016	33.939	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.018	0.007	36.257	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.035	-0.008	39.917	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	320	PHE	0	-0.014	0.012	42.734	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	PRO	0	0.064	0.020	45.982	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.011	0.013	49.048	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.024	0.012	51.567	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.004	-0.011	54.795	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.019	-0.009	57.768	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.022	0.001	54.756	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.037	0.025	54.527	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.005	0.000	50.393	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.047	-0.048	46.746	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.026	0.008	45.148	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	THR	0	0.024	0.036	39.418	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.058	-0.029	39.045	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	HIS	0	-0.058	-0.028	34.352	0.004	0.004	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.005	-0.014	34.808	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.018	-0.005	28.117	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.013	-0.010	32.031	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	SER	0	0.003	-0.009	30.468	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.022	0.010	26.463	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.957	0.990	22.694	0.277	0.277	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.012	0.017	19.523	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ASN	0	0.014	-0.001	17.119	0.012	0.012	0.000	0.000	0.000	0.000
342	A	342	TYR	0	0.022	-0.029	14.616	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	343	SER	0	0.018	0.010	9.622	-0.056	-0.056	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.019	-0.001	11.110	0.047	0.047	0.000	0.000	0.000	0.000
345	A	345	GLY	0	-0.039	-0.009	12.587	0.107	0.107	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.006	0.016	15.337	0.086	0.086	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.001	-0.017	17.471	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.008	0.003	20.225	0.003	0.003	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.000	0.006	23.090	0.013	0.013	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.048	-0.034	26.383	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	351	ILE	0	0.000	0.008	26.636	0.005	0.005	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.014	0.009	30.177	0.004	0.004	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.019	-0.010	33.440	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	THR	0	-0.064	-0.045	32.147	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	355	ASN	0	-0.050	-0.021	33.439	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.014	-0.007	33.141	0.011	0.011	0.000	0.000	0.000	0.000
357	A	357	ASN	0	0.027	0.018	29.738	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	358	HIS	0	-0.038	0.009	25.793	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	359	ASN	0	0.019	-0.004	26.956	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.034	-0.019	23.270	0.011	0.011	0.000	0.000	0.000	0.000
361	A	361	ASN	0	0.045	0.009	18.884	-0.037	-0.037	0.000	0.000	0.000	0.000
362	A	362	CYS	0	-0.106	-0.021	19.216	0.024	0.024	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.121	0.049	14.293	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	THR	0	0.013	0.007	11.135	0.066	0.066	0.000	0.000	0.000	0.000
365	A	365	VAL	0	-0.146	-0.037	11.487	-0.087	-0.087	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.095	0.065	7.600	0.010	0.010	0.000	0.000	0.000	0.000
367	A	367	PRO	0	0.024	-0.007	4.333	-0.153	-0.012	-0.001	-0.013	-0.128	0.000
368	A	368	PRO	0	0.010	0.041	6.822	0.181	0.181	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.070	-0.026	7.580	0.165	0.165	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.026	-0.008	6.390	0.188	0.188	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.004	-0.020	8.463	0.212	0.212	0.000	0.000	0.000	0.000
372	A	372	PRO	0	0.015	0.026	11.579	0.032	0.032	0.000	0.000	0.000	0.000
373	A	373	PHE	0	0.014	-0.014	13.742	0.091	0.091	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.022	0.006	17.256	-0.022	-0.022	0.000	0.000	0.000	0.000
375	A	375	ARG	1	0.800	0.876	19.991	0.207	0.207	0.000	0.000	0.000	0.000
376	A	376	SER	0	0.022	0.005	22.582	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	377	TRP	0	0.004	0.008	23.809	0.010	0.010	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.004	-0.008	26.693	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.754	-0.828	30.336	-0.137	-0.137	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.068	-0.039	33.662	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	GLY	0	0.025	-0.015	36.334	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	THR	0	-0.075	-0.041	39.520	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.805	-0.838	39.930	-0.078	-0.078	0.000	0.000	0.000	0.000
384	A	384	ARG	1	0.991	0.968	43.264	0.064	0.064	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.869	-0.936	44.793	-0.055	-0.055	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.021	-0.010	48.541	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	VAL	0	-0.011	-0.015	51.518	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.016	-0.005	52.317	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.018	0.013	46.136	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.044	-0.012	45.992	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	THR	0	0.039	0.016	39.545	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	ASN	0	-0.043	-0.005	40.658	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	TRP	0	0.002	-0.008	34.770	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.023	-0.005	32.570	0.005	0.005	0.000	0.000	0.000	0.000
395	A	395	THR	0	-0.013	-0.014	29.742	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.808	-0.899	27.729	-0.187	-0.187	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.066	-0.040	24.194	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	398	PHE	0	0.037	-0.008	20.614	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	399	GLN	0	0.051	0.024	19.852	0.032	0.032	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.059	-0.039	14.532	-0.022	-0.022	0.000	0.000	0.000	0.000
401	A	401	THR	0	0.046	0.018	13.678	0.040	0.040	0.000	0.000	0.000	0.000
402	A	402	LEU	0	0.102	0.091	13.442	0.049	0.049	0.000	0.000	0.000	0.000
403	A	403	SER	0	-0.004	0.012	16.219	-0.023	-0.023	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.049	-0.043	15.266	0.019	0.019	0.000	0.000	0.000	0.000
405	A	405	ARG	1	0.902	0.938	18.205	0.118	0.118	0.000	0.000	0.000	0.000
406	A	407	GLY	0	0.075	0.033	21.638	-0.016	-0.016	0.000	0.000	0.000	0.000
407	A	408	ALA	0	-0.054	-0.002	24.125	0.014	0.014	0.000	0.000	0.000	0.000
408	A	409	PHE	0	-0.004	-0.006	27.464	0.017	0.017	0.000	0.000	0.000	0.000
409	A	410	SER	0	0.011	0.000	28.399	-0.011	-0.011	0.000	0.000	0.000	0.000
410	A	411	ALA	0	0.006	0.009	27.229	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	412	ARG	1	0.816	0.883	29.310	0.102	0.102	0.000	0.000	0.000	0.000
412	A	413	GLY	0	0.022	0.019	32.366	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	414	ASN	0	-0.006	-0.003	32.840	0.003	0.003	0.000	0.000	0.000	0.000
414	A	415	SER	0	-0.055	-0.013	27.627	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	416	ASN	0	-0.019	-0.036	27.250	0.012	0.012	0.000	0.000	0.000	0.000
416	A	417	TYR	0	0.056	-0.002	22.404	-0.023	-0.023	0.000	0.000	0.000	0.000
417	A	418	PHE	0	0.013	0.026	25.052	0.019	0.019	0.000	0.000	0.000	0.000
418	A	419	PRO	0	0.068	0.035	24.531	-0.024	-0.024	0.000	0.000	0.000	0.000
419	A	420	ASP	-1	-0.871	-0.928	21.820	-0.266	-0.266	0.000	0.000	0.000	0.000
420	A	421	TYR	0	-0.068	-0.022	21.826	-0.031	-0.031	0.000	0.000	0.000	0.000
421	A	422	PHE	0	0.005	-0.005	16.277	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	423	ILE	0	-0.045	-0.017	19.166	0.011	0.011	0.000	0.000	0.000	0.000
423	A	424	ARG	1	0.842	0.919	13.476	0.702	0.702	0.000	0.000	0.000	0.000
424	A	425	ASN	0	0.032	0.022	18.046	-0.055	-0.055	0.000	0.000	0.000	0.000
425	A	426	ILE	0	-0.006	0.002	20.169	0.038	0.038	0.000	0.000	0.000	0.000
426	A	427	SER	0	0.033	0.018	22.715	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	428	GLY	0	0.043	0.013	25.782	0.007	0.007	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.041	-0.012	29.209	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.016	0.013	32.733	0.003	0.003	0.000	0.000	0.000	0.000
430	A	431	LEU	0	-0.040	-0.016	35.215	0.001	0.001	0.000	0.000	0.000	0.000
431	A	432	VAL	0	0.001	-0.002	38.523	0.002	0.002	0.000	0.000	0.000	0.000
432	A	433	ILE	0	0.003	0.000	35.306	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	434	ARG	1	0.893	0.923	38.051	0.148	0.148	0.000	0.000	0.000	0.000
434	A	435	ASN	0	0.065	0.024	40.334	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	436	GLU	-1	-0.858	-0.938	41.189	-0.126	-0.126	0.000	0.000	0.000	0.000
436	A	437	ASP	-1	-0.837	-0.907	36.211	-0.174	-0.174	0.000	0.000	0.000	0.000
437	A	438	LEU	0	-0.032	-0.005	37.521	-0.008	-0.008	0.000	0.000	0.000	0.000
438	A	439	THR	0	-0.044	-0.014	39.170	0.000	0.000	0.000	0.000	0.000	0.000
439	A	440	ARG	1	0.894	0.955	37.668	0.142	0.142	0.000	0.000	0.000	0.000
440	A	441	PRO	0	0.051	0.026	34.642	-0.007	-0.007	0.000	0.000	0.000	0.000
441	A	442	LEU	0	-0.031	0.003	28.980	0.005	0.005	0.000	0.000	0.000	0.000
442	A	443	HIS	0	-0.019	0.003	28.238	0.016	0.016	0.000	0.000	0.000	0.000
443	A	444	TYR	0	-0.027	-0.055	21.505	-0.013	-0.013	0.000	0.000	0.000	0.000
444	A	445	ASN	0	0.012	-0.006	20.724	0.016	0.016	0.000	0.000	0.000	0.000
445	A	446	GLN	0	0.029	0.035	24.465	0.009	0.009	0.000	0.000	0.000	0.000
446	A	447	ILE	0	0.013	0.006	22.992	0.000	0.000	0.000	0.000	0.000	0.000
447	A	448	ARG	1	0.764	0.860	27.074	0.221	0.221	0.000	0.000	0.000	0.000
448	A	449	ASN	0	0.008	0.003	29.716	-0.023	-0.023	0.000	0.000	0.000	0.000
449	A	450	ILE	0	0.006	0.015	31.100	0.012	0.012	0.000	0.000	0.000	0.000
450	A	451	GLU	-1	-0.760	-0.871	33.320	-0.143	-0.143	0.000	0.000	0.000	0.000
451	A	452	SER	0	-0.062	-0.034	35.784	0.002	0.002	0.000	0.000	0.000	0.000
452	A	453	PRO	0	0.029	0.012	39.148	0.001	0.001	0.000	0.000	0.000	0.000
453	A	454	SER	0	0.085	0.012	42.271	0.000	0.000	0.000	0.000	0.000	0.000
454	A	455	GLY	0	0.010	0.012	43.934	0.002	0.002	0.000	0.000	0.000	0.000
455	A	456	THR	0	-0.064	-0.034	41.990	0.002	0.002	0.000	0.000	0.000	0.000
456	A	457	PRO	0	-0.041	-0.005	38.903	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	458	GLY	0	0.042	0.044	39.421	0.006	0.006	0.000	0.000	0.000	0.000
458	A	459	GLY	0	-0.031	-0.035	37.413	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	460	ALA	0	-0.004	-0.008	36.374	-0.007	-0.007	0.000	0.000	0.000	0.000
460	A	461	ARG	1	0.899	0.961	35.257	0.116	0.116	0.000	0.000	0.000	0.000
461	A	462	ALA	0	0.010	0.009	30.416	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	463	TYR	0	-0.043	-0.039	31.791	0.005	0.005	0.000	0.000	0.000	0.000
463	A	464	LEU	0	0.005	-0.007	25.127	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	465	VAL	0	-0.030	-0.015	27.468	0.014	0.014	0.000	0.000	0.000	0.000
465	A	466	SER	0	-0.004	0.015	24.076	-0.019	-0.019	0.000	0.000	0.000	0.000
466	A	467	VAL	0	-0.032	-0.023	22.756	0.026	0.026	0.000	0.000	0.000	0.000
467	A	468	HIS	0	-0.017	-0.009	22.340	-0.050	-0.050	0.000	0.000	0.000	0.000
468	A	469	ASN	0	-0.007	-0.045	20.950	0.003	0.003	0.000	0.000	0.000	0.000
469	A	470	ARG	1	0.922	0.944	20.852	0.251	0.251	0.000	0.000	0.000	0.000
470	A	471	LYS	1	0.755	0.879	16.359	0.671	0.671	0.000	0.000	0.000	0.000
471	A	472	ASN	0	0.017	0.014	14.780	-0.099	-0.099	0.000	0.000	0.000	0.000
472	A	473	ASN	0	0.093	0.079	13.758	-0.096	-0.096	0.000	0.000	0.000	0.000
473	A	474	ILE	0	-0.020	-0.010	10.243	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	475	TYR	0	0.005	0.000	5.506	0.146	0.146	0.000	0.000	0.000	0.000
475	A	476	ALA	0	0.030	0.001	5.139	-0.455	-0.455	0.000	0.000	0.000	0.000
476	A	477	ALA	0	0.025	0.003	6.113	0.674	0.674	0.000	0.000	0.000	0.000
477	A	478	ASN	0	-0.017	-0.020	6.751	-0.695	-0.695	0.000	0.000	0.000	0.000
478	A	479	GLU	-1	-0.908	-0.950	8.566	-0.978	-0.978	0.000	0.000	0.000	0.000
479	A	480	ASN	0	-0.036	-0.009	9.424	0.025	0.025	0.000	0.000	0.000	0.000
480	A	481	GLY	0	0.015	0.000	10.645	0.154	0.154	0.000	0.000	0.000	0.000
481	A	482	THR	0	-0.089	-0.059	11.635	-0.015	-0.015	0.000	0.000	0.000	0.000
482	A	483	MET	0	-0.007	0.003	11.242	-0.257	-0.257	0.000	0.000	0.000	0.000
483	A	484	ILE	0	-0.024	0.026	8.002	0.163	0.163	0.000	0.000	0.000	0.000
484	A	485	HIS	0	-0.021	-0.020	11.845	-0.062	-0.062	0.000	0.000	0.000	0.000
485	A	486	LEU	0	-0.002	-0.001	11.479	-0.064	-0.064	0.000	0.000	0.000	0.000
486	A	487	ALA	0	-0.005	0.020	14.017	0.091	0.091	0.000	0.000	0.000	0.000
487	A	488	PRO	0	-0.002	-0.008	16.323	-0.025	-0.025	0.000	0.000	0.000	0.000
488	A	489	GLU	-1	-0.876	-0.930	16.126	-0.272	-0.272	0.000	0.000	0.000	0.000
489	A	490	ASP	-1	-0.834	-0.888	18.231	-0.188	-0.188	0.000	0.000	0.000	0.000
490	A	491	TYR	0	-0.061	-0.044	21.887	-0.025	-0.025	0.000	0.000	0.000	0.000
491	A	492	THR	0	-0.033	-0.034	23.312	0.024	0.024	0.000	0.000	0.000	0.000
492	A	493	GLY	0	0.006	-0.003	23.388	-0.028	-0.028	0.000	0.000	0.000	0.000
493	A	494	PHE	0	-0.014	-0.014	19.249	-0.017	-0.017	0.000	0.000	0.000	0.000
494	A	495	THR	0	0.031	0.017	23.197	0.000	0.000	0.000	0.000	0.000	0.000
495	A	496	ILE	0	-0.014	0.017	18.451	-0.049	-0.049	0.000	0.000	0.000	0.000
496	A	497	SER	0	0.063	0.039	21.449	0.037	0.037	0.000	0.000	0.000	0.000
497	A	498	PRO	0	0.012	0.004	21.881	-0.046	-0.046	0.000	0.000	0.000	0.000
498	A	499	ILE	0	0.062	0.039	22.147	-0.015	-0.015	0.000	0.000	0.000	0.000
499	A	500	HIS	0	0.009	0.005	17.648	-0.050	-0.050	0.000	0.000	0.000	0.000
500	A	501	ALA	0	0.033	0.024	18.218	-0.052	-0.052	0.000	0.000	0.000	0.000
501	A	502	THR	0	0.001	0.003	14.259	-0.071	-0.071	0.000	0.000	0.000	0.000
502	A	503	GLN	0	0.001	-0.008	16.694	-0.038	-0.038	0.000	0.000	0.000	0.000
503	A	504	VAL	0	0.034	0.022	19.697	0.018	0.018	0.000	0.000	0.000	0.000
504	A	505	ASN	0	0.037	0.037	23.494	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	506	ASN	0	0.003	-0.023	26.200	0.005	0.005	0.000	0.000	0.000	0.000
506	A	507	GLN	0	0.046	0.016	23.431	-0.011	-0.011	0.000	0.000	0.000	0.000
507	A	508	THR	0	-0.008	-0.001	28.080	0.000	0.000	0.000	0.000	0.000	0.000
508	A	509	ARG	1	0.885	0.943	31.404	0.196	0.196	0.000	0.000	0.000	0.000
509	A	510	THR	0	0.003	0.007	27.728	0.005	0.005	0.000	0.000	0.000	0.000
510	A	511	PHE	0	0.007	0.008	29.912	-0.010	-0.010	0.000	0.000	0.000	0.000
511	A	512	ILE	0	0.029	0.033	25.295	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	513	SER	0	-0.066	-0.031	29.511	0.021	0.021	0.000	0.000	0.000	0.000
513	A	514	GLU	-1	-0.746	-0.867	31.990	-0.215	-0.215	0.000	0.000	0.000	0.000
514	A	515	LYS	1	0.742	0.890	31.927	0.236	0.236	0.000	0.000	0.000	0.000
515	A	516	PHE	0	-0.014	-0.029	33.113	-0.005	-0.005	0.000	0.000	0.000	0.000
516	A	517	GLY	0	0.018	0.003	34.499	0.002	0.002	0.000	0.000	0.000	0.000
517	A	518	ASN	0	-0.085	-0.067	29.621	0.011	0.011	0.000	0.000	0.000	0.000
518	A	519	GLN	0	0.001	-0.004	27.264	-0.027	-0.027	0.000	0.000	0.000	0.000
519	A	520	GLY	0	0.026	0.022	26.760	-0.029	-0.029	0.000	0.000	0.000	0.000
520	A	521	ASP	-1	-0.828	-0.910	27.648	-0.262	-0.262	0.000	0.000	0.000	0.000
521	A	522	SER	0	-0.055	-0.058	27.889	-0.017	-0.017	0.000	0.000	0.000	0.000
522	A	523	LEU	0	-0.031	-0.009	25.160	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	524	ARG	1	0.865	0.915	29.001	0.219	0.219	0.000	0.000	0.000	0.000
524	A	525	PHE	0	0.013	-0.004	27.179	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	526	GLU	-1	-0.773	-0.885	32.505	-0.180	-0.180	0.000	0.000	0.000	0.000
526	A	527	GLN	0	-0.026	-0.004	33.333	0.015	0.015	0.000	0.000	0.000	0.000
527	A	528	SER	0	0.008	0.014	33.669	-0.014	-0.014	0.000	0.000	0.000	0.000
528	A	529	ASN	0	0.006	0.003	32.360	-0.005	-0.005	0.000	0.000	0.000	0.000
529	A	530	THR	0	0.008	0.015	28.285	-0.005	-0.005	0.000	0.000	0.000	0.000
530	A	531	THR	0	-0.013	-0.025	24.442	0.012	0.012	0.000	0.000	0.000	0.000
531	A	532	ALA	0	0.009	0.016	23.588	-0.014	-0.014	0.000	0.000	0.000	0.000
532	A	533	ARG	1	0.861	0.899	17.415	0.516	0.516	0.000	0.000	0.000	0.000
533	A	534	TYR	0	-0.052	-0.029	18.066	-0.037	-0.037	0.000	0.000	0.000	0.000
534	A	535	THR	0	0.032	-0.007	12.542	0.044	0.044	0.000	0.000	0.000	0.000
535	A	536	LEU	0	-0.021	-0.006	14.454	-0.074	-0.074	0.000	0.000	0.000	0.000
536	A	537	ARG	1	0.849	0.934	8.997	1.150	1.150	0.000	0.000	0.000	0.000
537	A	538	GLY	0	0.009	-0.017	13.020	0.071	0.071	0.000	0.000	0.000	0.000
538	A	539	ASN	0	0.039	-0.002	14.953	-0.032	-0.032	0.000	0.000	0.000	0.000
539	A	540	GLY	0	-0.015	-0.006	17.524	0.052	0.052	0.000	0.000	0.000	0.000
540	A	541	ASN	0	-0.030	0.006	19.820	0.063	0.063	0.000	0.000	0.000	0.000
541	A	542	SER	0	-0.001	-0.010	22.603	-0.026	-0.026	0.000	0.000	0.000	0.000
542	A	543	TYR	0	-0.028	-0.015	21.676	0.011	0.011	0.000	0.000	0.000	0.000
543	A	544	ASN	0	0.007	0.005	26.624	0.001	0.001	0.000	0.000	0.000	0.000
544	A	545	LEU	0	-0.009	-0.003	25.162	-0.011	-0.011	0.000	0.000	0.000	0.000
545	A	546	TYR	0	0.026	0.001	28.035	0.026	0.026	0.000	0.000	0.000	0.000
546	A	547	LEU	0	-0.004	0.002	26.698	-0.023	-0.023	0.000	0.000	0.000	0.000
547	A	548	ARG	1	0.824	0.900	30.022	0.235	0.235	0.000	0.000	0.000	0.000
548	A	549	VAL	0	0.006	-0.011	31.314	-0.015	-0.015	0.000	0.000	0.000	0.000
549	A	550	SER	0	0.057	0.026	33.707	0.017	0.017	0.000	0.000	0.000	0.000
550	A	551	SER	0	-0.030	-0.020	36.458	-0.009	-0.009	0.000	0.000	0.000	0.000
551	A	552	ILE	0	0.010	0.021	38.860	0.008	0.008	0.000	0.000	0.000	0.000
552	A	553	GLY	0	0.062	0.018	42.300	0.004	0.004	0.000	0.000	0.000	0.000
553	A	554	ASN	0	-0.006	0.005	41.658	-0.006	-0.006	0.000	0.000	0.000	0.000
554	A	555	SER	0	0.001	0.001	36.626	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	556	THR	0	-0.057	-0.046	35.848	0.008	0.008	0.000	0.000	0.000	0.000
556	A	557	ILE	0	0.005	0.012	30.914	-0.010	-0.010	0.000	0.000	0.000	0.000
557	A	558	ARG	1	0.921	0.959	31.036	0.193	0.193	0.000	0.000	0.000	0.000
558	A	559	VAL	0	0.023	0.007	26.138	-0.018	-0.018	0.000	0.000	0.000	0.000
559	A	560	THR	0	-0.005	0.010	24.537	0.028	0.028	0.000	0.000	0.000	0.000
560	A	561	ILE	0	0.050	0.015	21.124	-0.038	-0.038	0.000	0.000	0.000	0.000
561	A	562	ASN	0	-0.007	-0.006	20.958	0.041	0.041	0.000	0.000	0.000	0.000
562	A	563	GLY	0	0.025	0.019	22.941	0.025	0.025	0.000	0.000	0.000	0.000
563	A	564	ARG	1	0.871	0.953	25.080	0.233	0.233	0.000	0.000	0.000	0.000
564	A	565	VAL	0	0.023	-0.001	27.204	-0.020	-0.020	0.000	0.000	0.000	0.000
565	A	566	TYR	0	-0.045	-0.033	27.548	0.020	0.020	0.000	0.000	0.000	0.000
566	A	567	THR	0	-0.009	-0.018	31.676	-0.011	-0.011	0.000	0.000	0.000	0.000
567	A	568	VAL	0	0.006	0.011	33.850	0.010	0.010	0.000	0.000	0.000	0.000
568	A	569	SER	0	0.025	-0.005	36.286	-0.008	-0.008	0.000	0.000	0.000	0.000
569	A	570	ASN	0	-0.045	-0.020	39.304	0.001	0.001	0.000	0.000	0.000	0.000
570	A	571	VAL	0	0.036	0.030	36.097	0.003	0.003	0.000	0.000	0.000	0.000
571	A	572	ASN	0	0.029	0.016	39.319	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	573	THR	0	-0.023	-0.015	38.207	0.003	0.003	0.000	0.000	0.000	0.000
573	A	574	THR	0	-0.007	-0.012	41.539	0.001	0.001	0.000	0.000	0.000	0.000
574	A	575	THR	0	-0.008	-0.017	44.692	0.000	0.000	0.000	0.000	0.000	0.000
575	A	576	ASN	0	0.012	0.025	43.734	0.005	0.005	0.000	0.000	0.000	0.000
576	A	577	ASN	0	-0.011	-0.018	41.286	-0.005	-0.005	0.000	0.000	0.000	0.000
577	A	578	ASP	-1	-0.772	-0.866	39.398	-0.150	-0.150	0.000	0.000	0.000	0.000
578	A	579	GLY	0	-0.021	-0.009	41.788	0.004	0.004	0.000	0.000	0.000	0.000
579	A	580	VAL	0	-0.008	-0.002	38.873	0.004	0.004	0.000	0.000	0.000	0.000
580	A	581	ASN	0	-0.056	-0.033	40.686	-0.010	-0.010	0.000	0.000	0.000	0.000
581	A	582	ASP	-1	-0.733	-0.868	35.540	-0.198	-0.198	0.000	0.000	0.000	0.000
582	A	583	ASN	0	0.005	-0.013	36.196	0.004	0.004	0.000	0.000	0.000	0.000
583	A	584	GLY	0	-0.011	0.008	39.186	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	585	ALA	0	-0.041	-0.011	36.818	0.003	0.003	0.000	0.000	0.000	0.000
585	A	586	ARG	1	0.921	0.955	38.787	0.138	0.138	0.000	0.000	0.000	0.000
586	A	587	PHE	0	0.022	0.010	35.384	0.000	0.000	0.000	0.000	0.000	0.000
587	A	588	SER	0	0.016	-0.001	36.409	0.012	0.012	0.000	0.000	0.000	0.000
588	A	589	ASP	-1	-0.745	-0.829	34.056	-0.213	-0.213	0.000	0.000	0.000	0.000
589	A	590	ILE	0	0.003	0.001	33.472	0.012	0.012	0.000	0.000	0.000	0.000
590	A	591	ASN	0	0.004	0.000	32.689	-0.025	-0.025	0.000	0.000	0.000	0.000
591	A	592	ILE	0	-0.028	-0.014	29.135	0.009	0.009	0.000	0.000	0.000	0.000
592	A	593	GLY	0	0.060	0.030	31.062	0.011	0.011	0.000	0.000	0.000	0.000
593	A	594	ASN	0	0.009	0.014	28.580	-0.018	-0.018	0.000	0.000	0.000	0.000
594	A	595	ILE	0	-0.036	0.001	22.412	0.000	0.000	0.000	0.000	0.000	0.000
595	A	596	VAL	0	0.028	0.007	21.514	0.010	0.010	0.000	0.000	0.000	0.000
596	A	597	ALA	0	0.016	0.026	18.782	-0.033	-0.033	0.000	0.000	0.000	0.000
597	A	598	SER	0	-0.001	-0.016	16.963	0.006	0.006	0.000	0.000	0.000	0.000
598	A	599	ASP	-1	-0.743	-0.871	15.668	-0.378	-0.378	0.000	0.000	0.000	0.000
599	A	600	ASN	0	-0.052	-0.017	11.131	-0.083	-0.083	0.000	0.000	0.000	0.000
600	A	601	THR	0	-0.044	-0.025	11.528	-0.029	-0.029	0.000	0.000	0.000	0.000
601	A	602	ASN	0	-0.008	-0.003	7.974	0.039	0.039	0.000	0.000	0.000	0.000
602	A	603	VAL	0	0.007	0.006	12.311	0.086	0.086	0.000	0.000	0.000	0.000
603	A	604	THR	0	0.001	0.007	16.076	-0.054	-0.054	0.000	0.000	0.000	0.000
604	A	605	LEU	0	-0.032	-0.020	17.878	0.062	0.062	0.000	0.000	0.000	0.000
605	A	606	ASP	-1	-0.789	-0.859	21.092	-0.464	-0.464	0.000	0.000	0.000	0.000
606	A	607	ILE	0	0.014	0.001	23.411	0.034	0.034	0.000	0.000	0.000	0.000
607	A	608	ASN	0	-0.041	-0.036	26.387	0.008	0.008	0.000	0.000	0.000	0.000
608	A	609	VAL	0	0.046	0.029	29.131	0.013	0.013	0.000	0.000	0.000	0.000
609	A	610	THR	0	-0.040	-0.013	32.262	0.005	0.005	0.000	0.000	0.000	0.000
610	A	611	LEU	0	0.024	0.005	35.132	0.003	0.003	0.000	0.000	0.000	0.000
611	A	612	ASN	0	-0.012	0.000	38.042	0.000	0.000	0.000	0.000	0.000	0.000
612	A	613	SER	0	0.022	0.008	41.255	0.005	0.005	0.000	0.000	0.000	0.000
613	A	614	GLY	0	-0.015	0.013	41.039	0.005	0.005	0.000	0.000	0.000	0.000
614	A	615	THR	0	-0.009	-0.004	40.654	0.000	0.000	0.000	0.000	0.000	0.000
615	A	616	PRO	0	-0.006	-0.018	36.762	-0.005	-0.005	0.000	0.000	0.000	0.000
616	A	617	PHE	0	0.019	0.011	31.251	0.005	0.005	0.000	0.000	0.000	0.000
617	A	618	ASP	-1	-0.840	-0.894	32.833	-0.238	-0.238	0.000	0.000	0.000	0.000
618	A	619	LEU	0	0.014	0.005	26.352	0.007	0.007	0.000	0.000	0.000	0.000
619	A	620	MET	0	-0.059	-0.042	29.172	-0.009	-0.009	0.000	0.000	0.000	0.000
620	A	621	ASN	0	0.010	0.003	26.571	-0.031	-0.031	0.000	0.000	0.000	0.000
621	A	622	ILE	0	0.021	0.039	22.839	0.022	0.022	0.000	0.000	0.000	0.000
622	A	623	MET	0	-0.024	-0.009	24.897	-0.024	-0.024	0.000	0.000	0.000	0.000
623	A	624	PHE	0	0.008	0.014	21.425	0.019	0.019	0.000	0.000	0.000	0.000
624	A	625	VAL	0	0.027	0.009	25.655	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	626	PRO	0	0.065	0.034	27.343	0.001	0.001	0.000	0.000	0.000	0.000
626	A	627	THR	0	-0.037	-0.029	28.883	0.013	0.013	0.000	0.000	0.000	0.000
627	A	628	ASN	0	-0.010	0.002	31.227	-0.002	-0.002	0.000	0.000	0.000	0.000
628	A	629	LEU	0	-0.034	-0.013	30.965	0.010	0.010	0.000	0.000	0.000	0.000
629	A	630	PRO	0	-0.010	0.004	33.883	-0.011	-0.011	0.000	0.000	0.000	0.000
630	A	631	PRO	0	0.011	0.003	35.239	0.003	0.003	0.000	0.000	0.000	0.000
631	A	632	LEU	0	-0.056	-0.034	36.960	0.009	0.009	0.000	0.000	0.000	0.000
632	A	633	TYR	0	-0.029	-0.016	39.655	0.010	0.010	0.000	0.000	0.000	0.000

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