FMO DATABASE

FMODB ID: YV552

Calculation Name: 1OLZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OLZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q92854

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	617
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13775750.073842
FMO2-HF: Nuclear repulsion	13529163.707858
FMO2-HF: Total energy	-246586.365983
FMO2-MP2: Total energy	-247304.867624

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:3:PHE)

Summations of interaction energy for fragment #1(A:3:PHE)

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.
-25.442	-12.658	12.009	-7.766	-17.026	0.021

Interaction energy analysis for fragmet #1(A:3:PHE)

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 : -0.015

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	5	PRO	0	0.005	0.013	3.698	-1.739	0.571	-0.001	-1.167	-1.142	0.005
4	A	6	ILE	0	-0.009	-0.009	6.210	0.292	0.292	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.026	0.010	8.387	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.864	0.914	11.343	0.761	0.761	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.020	-0.005	13.906	0.099	0.099	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.040	0.010	15.096	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	11	TRP	0	-0.077	-0.044	17.450	0.059	0.059	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.910	-0.970	20.519	-0.192	-0.192	0.000	0.000	0.000	0.000
11	A	13	HIS	1	0.867	0.910	22.614	0.155	0.155	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.940	0.977	24.682	0.151	0.151	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.858	-0.904	23.043	-0.264	-0.264	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.018	0.023	23.577	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.043	0.028	26.654	0.011	0.011	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.020	-0.013	23.957	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.001	0.021	28.239	0.012	0.012	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.011	-0.011	28.881	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.033	0.015	31.197	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	HIS	0	0.005	-0.002	32.212	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.822	-0.886	34.536	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.008	-0.015	37.537	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.927	-0.965	38.623	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.060	-0.008	35.987	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	TYR	0	-0.014	0.007	32.455	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.053	-0.051	29.406	0.004	0.004	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.006	0.012	29.650	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.017	-0.003	27.458	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.031	-0.001	27.851	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.023	0.014	26.743	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.013	0.009	30.319	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.010	-0.003	31.341	0.001	0.001	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.016	-0.033	33.898	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.885	-0.962	36.710	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.819	-0.878	38.480	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.824	0.893	33.463	0.108	0.108	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.799	-0.878	35.869	-0.103	-0.103	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.006	0.019	37.985	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.047	-0.009	31.056	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.016	-0.011	35.038	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.012	-0.015	31.934	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.001	0.009	33.060	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.004	-0.012	32.537	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.919	0.954	33.975	0.017	0.017	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.819	-0.914	35.655	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.011	0.002	37.958	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.004	0.007	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.025	0.003	36.345	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.008	0.015	37.676	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.002	0.011	34.744	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.061	0.025	37.422	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.010	-0.011	33.929	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.011	-0.009	33.317	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.012	-0.002	34.308	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.033	0.015	30.293	0.007	0.007	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.086	-0.041	34.469	0.008	0.008	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.869	-0.909	36.116	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.815	0.874	39.203	0.049	0.049	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.076	-0.047	40.474	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.007	0.000	42.075	0.005	0.005	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.831	-0.889	41.735	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.058	-0.013	42.203	0.003	0.003	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.017	-0.041	41.134	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	TRP	0	-0.019	-0.011	41.125	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.896	0.938	41.746	0.019	0.019	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.030	0.000	41.978	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.018	0.010	44.732	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.710	-0.847	47.100	0.005	0.005	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.823	-0.893	48.964	0.007	0.007	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.947	0.960	46.283	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.831	0.919	43.048	0.003	0.003	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.057	-0.027	45.243	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.947	0.955	47.284	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	76	CYS	0	-0.159	-0.036	36.500	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.035	0.006	42.762	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.910	-0.946	43.836	0.019	0.019	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.802	0.924	42.138	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.004	0.001	41.455	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.753	0.883	34.460	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.044	0.003	36.686	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.892	0.897	38.688	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.002	0.001	39.277	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.029	-0.003	33.221	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.742	-0.855	34.280	0.031	0.031	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.005	-0.004	37.553	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.012	0.001	38.438	0.004	0.004	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.039	-0.048	31.946	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.002	0.011	34.430	0.003	0.003	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.810	0.889	29.588	0.012	0.012	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.033	-0.006	32.098	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.031	0.008	33.464	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.011	0.000	32.023	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.042	0.029	35.670	0.003	0.003	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.044	-0.022	38.706	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.037	-0.030	42.025	0.002	0.002	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.096	0.055	43.069	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.031	-0.009	44.935	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.001	0.001	44.458	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.046	0.033	38.191	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.061	-0.044	38.616	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.004	-0.006	37.875	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	CYS	0	-0.042	-0.004	36.914	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.081	0.043	36.591	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.012	0.000	34.366	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	ASN	0	-0.058	-0.044	37.373	0.003	0.003	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.012	-0.002	39.666	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.020	-0.007	34.957	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.028	-0.018	39.618	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	PRO	0	0.009	0.028	38.190	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.023	0.020	40.203	0.001	0.001	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.756	-0.868	42.198	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.030	-0.016	42.896	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.000	0.010	41.060	0.002	0.002	0.000	0.000	0.000	0.000
114	A	118	ASN	0	0.032	0.023	44.409	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.023	0.007	41.379	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.013	0.004	45.521	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.033	-0.024	48.964	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	PHE	0	0.045	0.009	40.629	0.001	0.001	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.862	0.924	46.568	0.035	0.035	0.000	0.000	0.000	0.000
120	A	124	PHE	0	0.026	-0.003	41.275	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.049	-0.038	47.049	0.001	0.001	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.018	0.023	48.374	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.765	0.867	47.526	0.019	0.019	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.067	-0.031	46.327	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.764	-0.854	44.627	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.804	-0.890	43.561	0.007	0.007	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.041	-0.004	40.474	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.853	0.906	38.953	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.008	-0.007	36.988	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.851	0.929	35.984	0.007	0.007	0.000	0.000	0.000	0.000
131	A	135	CYS	0	-0.002	0.004	34.511	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	136	PRO	0	-0.009	0.020	31.225	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	PHE	0	0.002	-0.017	34.156	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.730	-0.874	31.984	0.031	0.031	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.056	-0.022	31.352	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.016	0.008	27.796	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	141	HIS	0	-0.039	0.010	27.004	0.006	0.006	0.000	0.000	0.000	0.000
138	A	142	SER	0	0.017	0.020	24.954	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.013	-0.030	26.776	0.005	0.005	0.000	0.000	0.000	0.000
140	A	144	THR	0	0.013	0.018	26.218	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.004	-0.011	28.520	0.005	0.005	0.000	0.000	0.000	0.000
142	A	146	VAL	0	0.016	0.019	30.532	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	147	MET	0	-0.020	0.014	32.469	0.007	0.007	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.035	-0.033	34.533	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.784	-0.869	37.171	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.019	0.010	40.288	0.003	0.003	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.844	-0.930	40.074	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.012	-0.005	35.195	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.005	-0.001	33.972	0.007	0.007	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.021	-0.014	32.857	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.013	0.011	30.012	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	THR	0	-0.017	-0.027	30.203	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	157	SER	0	-0.035	0.001	31.256	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	TYR	0	0.000	-0.015	32.880	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	159	ASN	0	-0.046	-0.051	35.835	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	PHE	0	0.041	0.004	35.807	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.006	-0.009	34.972	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.036	0.021	31.659	0.005	0.005	0.000	0.000	0.000	0.000
159	A	163	SER	0	-0.035	-0.009	31.181	0.003	0.003	0.000	0.000	0.000	0.000
160	A	164	GLU	-1	-0.859	-0.916	33.146	0.031	0.031	0.000	0.000	0.000	0.000
161	A	165	PRO	0	-0.014	0.001	30.220	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.023	-0.029	32.247	0.001	0.001	0.000	0.000	0.000	0.000
163	A	167	ILE	0	0.041	0.028	28.966	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	168	SER	0	-0.069	-0.035	33.274	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	ARG	1	0.853	0.943	36.544	0.004	0.004	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.082	-0.041	38.741	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	SER	0	0.058	0.044	41.802	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.013	-0.021	44.446	0.002	0.002	0.000	0.000	0.000	0.000
169	A	173	HIS	0	0.014	0.005	47.531	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	SER	0	-0.002	-0.015	45.084	0.002	0.002	0.000	0.000	0.000	0.000
171	A	175	PRO	0	-0.036	0.001	43.092	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.045	0.005	40.037	0.003	0.003	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.933	0.952	37.859	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	178	THR	0	0.073	0.041	33.002	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.852	-0.900	36.387	0.034	0.034	0.000	0.000	0.000	0.000
176	A	180	TYR	0	0.014	0.009	35.701	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	ALA	0	0.012	-0.004	35.103	0.002	0.002	0.000	0.000	0.000	0.000
178	A	182	ILE	0	0.070	0.048	29.989	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.009	-0.005	30.387	0.003	0.003	0.000	0.000	0.000	0.000
180	A	184	TRP	0	-0.048	-0.028	30.843	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.025	-0.008	28.531	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.018	-0.012	26.442	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.791	-0.855	26.099	0.114	0.114	0.000	0.000	0.000	0.000
184	A	188	PRO	0	-0.004	-0.010	24.537	0.008	0.008	0.000	0.000	0.000	0.000
185	A	189	SER	0	-0.035	-0.009	21.688	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.039	-0.044	22.653	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.007	0.009	19.401	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	192	PHE	0	0.001	-0.001	22.444	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.048	0.011	24.324	0.014	0.014	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.800	-0.868	27.029	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.004	0.006	28.791	0.009	0.009	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.062	-0.026	26.794	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.820	0.869	30.896	0.053	0.053	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.870	0.929	32.548	0.070	0.070	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.084	-0.043	34.623	0.000	0.000	0.000	0.000	0.000	0.000
196	A	200	PRO	0	-0.011	0.010	35.938	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.710	-0.830	38.442	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.030	-0.051	41.854	0.004	0.004	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.081	-0.048	41.429	0.003	0.003	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.771	-0.846	41.385	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.032	0.002	42.898	0.003	0.003	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.833	-0.893	35.757	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	207	ASP	-1	-0.780	-0.879	39.180	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.795	-0.881	35.608	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.774	0.849	32.259	0.025	0.025	0.000	0.000	0.000	0.000
206	A	210	VAL	0	-0.007	-0.004	31.495	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.033	-0.039	26.214	0.011	0.011	0.000	0.000	0.000	0.000
208	A	212	PHE	0	-0.001	0.000	27.043	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	213	PHE	0	0.022	-0.001	20.856	0.007	0.007	0.000	0.000	0.000	0.000
210	A	214	PHE	0	-0.002	-0.004	22.076	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	215	THR	0	0.030	0.028	17.925	0.014	0.014	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.756	-0.833	20.454	0.079	0.079	0.000	0.000	0.000	0.000
213	A	217	VAL	0	0.016	0.011	21.408	0.019	0.019	0.000	0.000	0.000	0.000
214	A	218	SER	0	-0.053	-0.041	21.046	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.013	0.006	23.104	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.724	-0.822	22.888	0.139	0.139	0.000	0.000	0.000	0.000
217	A	221	TYR	0	-0.076	-0.031	18.613	0.016	0.016	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.878	-0.935	22.536	0.166	0.166	0.000	0.000	0.000	0.000
219	A	223	PHE	0	-0.048	-0.036	16.391	0.027	0.027	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.009	0.020	19.856	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	225	PHE	0	0.009	0.001	17.644	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	226	ARG	1	0.823	0.864	21.281	-0.123	-0.123	0.000	0.000	0.000	0.000
223	A	227	VAL	0	0.032	0.038	17.326	0.012	0.012	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.011	-0.008	17.090	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.000	-0.005	16.635	0.032	0.032	0.000	0.000	0.000	0.000
226	A	230	PRO	0	-0.010	0.015	15.198	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	231	ARG	1	0.732	0.818	18.468	-0.105	-0.105	0.000	0.000	0.000	0.000
228	A	232	ILE	0	0.016	0.021	21.731	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.009	-0.018	23.340	0.010	0.010	0.000	0.000	0.000	0.000
230	A	234	ARG	1	0.849	0.911	27.095	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	235	VAL	0	-0.009	0.021	30.327	0.007	0.007	0.000	0.000	0.000	0.000
232	A	236	CYS	0	-0.048	-0.025	34.092	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	237	LYS	1	0.848	0.913	36.830	0.033	0.033	0.000	0.000	0.000	0.000
234	A	238	GLY	0	0.005	-0.019	38.413	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.762	-0.826	39.112	0.012	0.012	0.000	0.000	0.000	0.000
236	A	240	GLN	0	0.045	0.031	41.392	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	241	GLY	0	-0.001	0.016	43.004	0.001	0.001	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.020	-0.013	43.965	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	243	LEU	0	-0.030	-0.015	46.034	0.000	0.000	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.872	0.925	49.583	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	245	THR	0	-0.014	-0.028	44.135	0.002	0.002	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.025	-0.009	40.028	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	247	GLN	0	0.009	0.025	43.642	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	248	LYS	1	0.965	0.976	44.726	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	249	LYS	1	0.802	0.889	40.033	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	250	TRP	0	-0.013	-0.004	35.860	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	251	THR	0	-0.059	-0.053	38.850	0.003	0.003	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.019	-0.044	36.521	0.001	0.001	0.000	0.000	0.000	0.000
249	A	253	PHE	0	-0.026	-0.001	29.673	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	LEU	0	0.004	0.015	30.704	0.004	0.004	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.794	0.864	26.267	-0.084	-0.084	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.050	0.023	24.164	0.006	0.006	0.000	0.000	0.000	0.000
253	A	257	ARG	1	0.827	0.890	19.344	-0.163	-0.163	0.000	0.000	0.000	0.000
254	A	258	LEU	0	-0.011	0.015	17.082	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	259	ILE	0	0.027	0.005	13.932	0.019	0.019	0.000	0.000	0.000	0.000
256	A	260	CYS	0	-0.013	0.056	9.802	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	261	SER	0	-0.026	-0.014	8.668	0.024	0.024	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.982	0.978	4.268	-5.215	-4.895	0.000	-0.053	-0.266	0.000
259	A	263	PRO	0	0.047	0.020	7.968	0.254	0.254	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.873	-0.913	9.607	0.917	0.917	0.000	0.000	0.000	0.000
261	A	265	SER	0	-0.088	-0.050	4.014	0.730	0.897	0.000	-0.025	-0.142	0.000
262	A	266	GLY	0	-0.002	0.001	6.048	-0.119	-0.119	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.087	-0.026	2.595	-1.116	-0.077	0.835	-0.375	-1.499	0.001
264	A	268	VAL	0	0.048	0.000	6.705	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	269	PHE	0	-0.008	-0.029	3.870	-0.198	-0.019	0.000	-0.021	-0.157	0.000
266	A	270	ASN	0	0.007	-0.019	9.791	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	271	VAL	0	0.009	0.010	12.744	-0.024	-0.024	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.019	-0.003	13.577	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	273	ARG	1	0.870	0.906	13.929	-0.088	-0.088	0.000	0.000	0.000	0.000
270	A	274	ASP	-1	-0.739	-0.885	16.297	-0.150	-0.150	0.000	0.000	0.000	0.000
271	A	275	VAL	0	-0.062	-0.032	16.995	0.000	0.000	0.000	0.000	0.000	0.000
272	A	276	PHE	0	0.057	0.048	18.945	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	277	VAL	0	-0.023	-0.005	20.369	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.034	-0.007	19.526	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.833	0.886	22.653	0.113	0.113	0.000	0.000	0.000	0.000
276	A	280	SER	0	0.013	0.003	25.152	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	281	PRO	0	0.024	-0.002	27.049	0.009	0.009	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.011	0.013	29.142	0.009	0.009	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.042	-0.026	24.745	0.000	0.000	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.971	0.977	27.987	0.080	0.080	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.013	0.011	25.505	0.009	0.009	0.000	0.000	0.000	0.000
282	A	286	PRO	0	-0.010	0.004	25.176	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	287	VAL	0	-0.012	0.001	18.726	0.010	0.010	0.000	0.000	0.000	0.000
284	A	288	PHE	0	0.021	0.022	20.165	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	289	TYR	0	-0.029	-0.054	14.015	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	290	ALA	0	0.009	0.002	15.274	0.016	0.016	0.000	0.000	0.000	0.000
287	A	291	LEU	0	0.006	0.011	11.098	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	292	PHE	0	0.027	-0.006	10.543	0.063	0.063	0.000	0.000	0.000	0.000
289	A	293	THR	0	0.016	0.018	9.323	-0.056	-0.056	0.000	0.000	0.000	0.000
290	A	294	PRO	0	-0.019	0.000	7.243	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	295	GLN	0	0.011	0.008	10.029	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.030	-0.022	11.978	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	297	ASN	0	0.004	-0.002	10.330	0.006	0.006	0.000	0.000	0.000	0.000
294	A	298	ASN	0	0.050	0.023	9.276	0.222	0.222	0.000	0.000	0.000	0.000
295	A	299	VAL	0	0.005	0.006	8.716	-0.072	-0.072	0.000	0.000	0.000	0.000
296	A	300	GLY	0	0.022	0.029	8.917	-0.050	-0.050	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.079	-0.043	2.298	-0.743	-0.247	1.521	-0.465	-1.553	0.002
298	A	302	SER	0	0.008	-0.004	5.574	-0.060	-0.060	0.000	0.000	0.000	0.000
299	A	303	ALA	0	-0.025	-0.014	5.476	-0.336	-0.336	0.000	0.000	0.000	0.000
300	A	304	VAL	0	0.042	0.039	7.465	0.078	0.078	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.032	0.029	12.339	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.002	-0.027	14.684	0.022	0.022	0.000	0.000	0.000	0.000
303	A	308	ASN	0	0.046	0.022	18.577	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	309	LEU	0	0.055	0.033	21.756	0.019	0.019	0.000	0.000	0.000	0.000
305	A	310	SER	0	0.052	0.010	24.806	0.009	0.009	0.000	0.000	0.000	0.000
306	A	311	THR	0	-0.014	-0.002	21.527	0.002	0.002	0.000	0.000	0.000	0.000
307	A	312	ALA	0	-0.015	-0.013	23.939	0.015	0.015	0.000	0.000	0.000	0.000
308	A	313	GLU	-1	-0.842	-0.933	25.309	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	314	GLU	-1	-0.827	-0.874	27.643	0.024	0.024	0.000	0.000	0.000	0.000
310	A	315	VAL	0	0.002	0.016	24.545	0.007	0.007	0.000	0.000	0.000	0.000
311	A	316	PHE	0	-0.033	-0.030	26.353	0.004	0.004	0.000	0.000	0.000	0.000
312	A	317	SER	0	-0.073	-0.056	30.348	0.001	0.001	0.000	0.000	0.000	0.000
313	A	318	HIS	0	-0.053	-0.039	31.654	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	319	GLY	0	0.028	0.044	29.572	0.005	0.005	0.000	0.000	0.000	0.000
315	A	320	LYS	1	0.814	0.910	30.081	-0.082	-0.082	0.000	0.000	0.000	0.000
316	A	321	TYR	0	0.045	0.009	30.121	0.003	0.003	0.000	0.000	0.000	0.000
317	A	322	MET	0	-0.028	0.016	26.429	0.006	0.006	0.000	0.000	0.000	0.000
318	A	323	GLN	0	-0.050	-0.066	30.844	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	324	SER	0	0.043	0.032	33.102	0.008	0.008	0.000	0.000	0.000	0.000
320	A	325	THR	0	-0.072	-0.021	34.216	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	326	THR	0	0.010	-0.007	35.526	0.002	0.002	0.000	0.000	0.000	0.000
322	A	327	VAL	0	0.000	-0.004	36.073	0.005	0.005	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.835	-0.924	37.460	0.065	0.065	0.000	0.000	0.000	0.000
324	A	329	GLN	0	0.000	0.008	37.341	0.007	0.007	0.000	0.000	0.000	0.000
325	A	330	SER	0	-0.064	-0.017	38.205	0.003	0.003	0.000	0.000	0.000	0.000
326	A	331	HIS	0	0.004	-0.010	33.226	0.006	0.006	0.000	0.000	0.000	0.000
327	A	332	THR	0	-0.035	-0.034	32.546	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	333	LYS	1	0.971	1.015	29.210	-0.133	-0.133	0.000	0.000	0.000	0.000
329	A	334	TRP	0	0.021	0.007	28.433	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	335	VAL	0	-0.022	-0.017	28.868	0.012	0.012	0.000	0.000	0.000	0.000
331	A	336	ARG	1	0.932	0.977	27.545	-0.127	-0.127	0.000	0.000	0.000	0.000
332	A	337	TYR	0	-0.051	-0.039	30.889	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	338	ASN	0	0.013	-0.021	33.813	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	339	GLY	0	0.013	0.028	36.339	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	340	PRO	0	0.021	0.023	39.139	0.000	0.000	0.000	0.000	0.000	0.000
336	A	341	VAL	0	0.038	0.014	37.182	0.002	0.002	0.000	0.000	0.000	0.000
337	A	342	PRO	0	-0.068	-0.033	40.425	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	343	LYS	1	0.934	0.977	42.130	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	344	PRO	0	0.051	0.031	42.811	0.000	0.000	0.000	0.000	0.000	0.000
340	A	345	ARG	1	0.904	0.969	32.803	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	346	PRO	0	-0.009	-0.007	37.379	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	347	GLY	0	0.057	0.028	35.546	0.003	0.003	0.000	0.000	0.000	0.000
343	A	348	ALA	0	-0.028	0.010	35.914	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	350	ILE	0	-0.015	-0.009	39.133	0.001	0.001	0.000	0.000	0.000	0.000
345	A	351	ASP	-1	-0.768	-0.900	41.185	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	352	SER	0	0.007	-0.038	43.144	0.001	0.001	0.000	0.000	0.000	0.000
347	A	353	GLU	-1	-0.889	-0.938	43.177	0.007	0.007	0.000	0.000	0.000	0.000
348	A	354	ALA	0	-0.069	-0.033	44.329	0.001	0.001	0.000	0.000	0.000	0.000
349	A	355	ARG	1	0.881	0.925	43.801	0.013	0.013	0.000	0.000	0.000	0.000
350	A	356	ALA	0	-0.085	-0.026	48.667	0.000	0.000	0.000	0.000	0.000	0.000
351	A	357	ALA	0	-0.040	-0.038	49.480	0.001	0.001	0.000	0.000	0.000	0.000
352	A	358	ASN	0	-0.069	-0.036	51.513	0.001	0.001	0.000	0.000	0.000	0.000
353	A	359	TYR	0	-0.010	0.007	47.653	0.001	0.001	0.000	0.000	0.000	0.000
354	A	360	THR	0	0.045	0.024	48.230	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	361	SER	0	-0.015	-0.012	46.674	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	362	SER	0	0.077	0.013	43.294	0.001	0.001	0.000	0.000	0.000	0.000
357	A	363	LEU	0	-0.049	-0.012	45.279	0.002	0.002	0.000	0.000	0.000	0.000
358	A	364	ASN	0	-0.038	-0.025	48.392	0.001	0.001	0.000	0.000	0.000	0.000
359	A	365	LEU	0	0.034	0.036	43.088	0.000	0.000	0.000	0.000	0.000	0.000
360	A	366	PRO	0	-0.012	-0.005	46.356	0.001	0.001	0.000	0.000	0.000	0.000
361	A	367	ASP	-1	-0.715	-0.851	46.305	0.022	0.022	0.000	0.000	0.000	0.000
362	A	368	LYS	1	0.942	0.982	45.059	-0.028	-0.028	0.000	0.000	0.000	0.000
363	A	369	THR	0	0.001	-0.026	41.651	0.003	0.003	0.000	0.000	0.000	0.000
364	A	370	LEU	0	-0.016	-0.005	41.460	0.002	0.002	0.000	0.000	0.000	0.000
365	A	371	GLN	0	-0.033	-0.036	41.647	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	372	PHE	0	-0.005	0.000	36.185	0.003	0.003	0.000	0.000	0.000	0.000
367	A	373	VAL	0	0.044	0.021	35.979	0.004	0.004	0.000	0.000	0.000	0.000
368	A	374	LYS	1	0.842	0.935	36.425	-0.035	-0.035	0.000	0.000	0.000	0.000
369	A	375	ASP	-1	-0.847	-0.907	37.278	0.051	0.051	0.000	0.000	0.000	0.000
370	A	376	HIS	1	0.739	0.860	33.989	-0.052	-0.052	0.000	0.000	0.000	0.000
371	A	377	PRO	0	0.064	0.034	31.378	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	378	LEU	0	-0.047	-0.007	25.215	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	379	MET	0	-0.023	-0.002	26.856	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	380	ASP	-1	-0.816	-0.947	26.522	0.127	0.127	0.000	0.000	0.000	0.000
375	A	381	ASP	-1	-0.872	-0.916	24.555	0.110	0.110	0.000	0.000	0.000	0.000
376	A	382	SER	0	-0.028	-0.019	19.271	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	383	VAL	0	0.020	0.020	20.514	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	384	THR	0	-0.021	-0.027	17.373	0.007	0.007	0.000	0.000	0.000	0.000
379	A	385	PRO	0	-0.016	-0.005	13.444	-0.030	-0.030	0.000	0.000	0.000	0.000
380	A	386	ILE	0	0.012	-0.009	16.061	0.027	0.027	0.000	0.000	0.000	0.000
381	A	387	ASP	-1	-0.862	-0.931	13.114	-0.221	-0.221	0.000	0.000	0.000	0.000
382	A	388	ASN	0	-0.064	-0.037	13.783	0.062	0.062	0.000	0.000	0.000	0.000
383	A	389	ARG	1	0.970	1.000	8.372	0.326	0.326	0.000	0.000	0.000	0.000
384	A	390	PRO	0	0.006	-0.029	7.118	-0.125	-0.125	0.000	0.000	0.000	0.000
385	A	391	ARG	1	0.823	0.903	8.367	0.287	0.287	0.000	0.000	0.000	0.000
386	A	392	LEU	0	-0.002	0.006	5.574	-0.428	-0.428	0.000	0.000	0.000	0.000
387	A	393	ILE	0	0.002	0.006	2.270	-0.927	0.497	1.893	-0.776	-2.541	0.001
388	A	394	LYS	1	0.905	0.951	2.563	-5.019	-1.899	1.839	-2.256	-2.703	-0.024
389	A	395	LYS	1	0.960	0.989	2.609	-11.965	-8.344	5.922	-2.600	-6.943	0.036
390	A	396	ASP	-1	-0.907	-0.955	4.691	0.393	0.501	0.000	-0.028	-0.080	0.000
391	A	397	VAL	0	-0.032	-0.007	7.329	-0.276	-0.276	0.000	0.000	0.000	0.000
392	A	398	ASN	0	-0.020	0.004	8.873	0.098	0.098	0.000	0.000	0.000	0.000
393	A	399	TYR	0	-0.036	-0.057	8.053	-0.139	-0.139	0.000	0.000	0.000	0.000
394	A	400	THR	0	-0.052	-0.048	12.321	0.045	0.045	0.000	0.000	0.000	0.000
395	A	401	GLN	0	-0.006	-0.001	15.816	0.029	0.029	0.000	0.000	0.000	0.000
396	A	402	ILE	0	-0.038	-0.032	13.451	-0.069	-0.069	0.000	0.000	0.000	0.000
397	A	403	VAL	0	0.008	0.020	16.969	0.041	0.041	0.000	0.000	0.000	0.000
398	A	404	VAL	0	-0.047	-0.029	16.372	-0.054	-0.054	0.000	0.000	0.000	0.000
399	A	405	ASP	-1	-0.771	-0.852	18.914	-0.243	-0.243	0.000	0.000	0.000	0.000
400	A	406	ARG	1	0.835	0.893	20.232	0.231	0.231	0.000	0.000	0.000	0.000
401	A	407	THR	0	-0.046	-0.030	21.215	0.040	0.040	0.000	0.000	0.000	0.000
402	A	408	GLN	0	-0.061	-0.020	22.725	-0.013	-0.013	0.000	0.000	0.000	0.000
403	A	409	ALA	0	0.053	0.037	22.503	0.004	0.004	0.000	0.000	0.000	0.000
404	A	410	LEU	0	0.004	-0.005	24.571	0.023	0.023	0.000	0.000	0.000	0.000
405	A	411	ASP	-1	-0.851	-0.908	24.307	-0.308	-0.308	0.000	0.000	0.000	0.000
406	A	412	GLY	0	-0.023	-0.010	27.258	0.011	0.011	0.000	0.000	0.000	0.000
407	A	413	THR	0	-0.030	-0.038	20.684	0.010	0.010	0.000	0.000	0.000	0.000
408	A	414	VAL	0	-0.040	-0.020	22.091	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	415	TYR	0	-0.003	-0.012	16.893	-0.049	-0.049	0.000	0.000	0.000	0.000
410	A	416	ASP	-1	-0.776	-0.834	16.614	-0.291	-0.291	0.000	0.000	0.000	0.000
411	A	417	VAL	0	-0.026	-0.018	15.726	-0.082	-0.082	0.000	0.000	0.000	0.000
412	A	418	MET	0	-0.033	-0.015	10.374	0.088	0.088	0.000	0.000	0.000	0.000
413	A	419	PHE	0	0.019	0.008	14.604	-0.080	-0.080	0.000	0.000	0.000	0.000
414	A	420	VAL	0	0.026	0.003	11.277	0.049	0.049	0.000	0.000	0.000	0.000
415	A	421	SER	0	0.036	0.016	14.432	-0.040	-0.040	0.000	0.000	0.000	0.000
416	A	422	THR	0	0.023	0.014	12.653	0.001	0.001	0.000	0.000	0.000	0.000
417	A	423	ASP	-1	-0.818	-0.915	15.038	0.033	0.033	0.000	0.000	0.000	0.000
418	A	424	ARG	1	0.919	0.954	16.110	0.037	0.037	0.000	0.000	0.000	0.000
419	A	425	GLY	0	0.074	0.056	18.120	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	426	ALA	0	-0.045	-0.022	15.464	-0.012	-0.012	0.000	0.000	0.000	0.000
421	A	427	LEU	0	0.009	-0.006	16.229	0.009	0.009	0.000	0.000	0.000	0.000
422	A	428	HIS	0	-0.007	-0.005	9.909	-0.167	-0.167	0.000	0.000	0.000	0.000
423	A	429	LYS	1	0.783	0.877	13.807	0.520	0.520	0.000	0.000	0.000	0.000
424	A	430	ALA	0	-0.013	-0.018	10.366	-0.125	-0.125	0.000	0.000	0.000	0.000
425	A	431	ILE	0	0.033	0.034	12.141	0.160	0.160	0.000	0.000	0.000	0.000
426	A	432	SER	0	-0.016	-0.004	10.593	-0.209	-0.209	0.000	0.000	0.000	0.000
427	A	433	LEU	0	-0.044	-0.040	10.805	0.171	0.171	0.000	0.000	0.000	0.000
428	A	434	GLU	-1	-0.941	-0.968	12.027	-0.592	-0.592	0.000	0.000	0.000	0.000
429	A	435	HIS	0	0.027	0.013	10.254	0.026	0.026	0.000	0.000	0.000	0.000
430	A	436	ALA	0	-0.036	-0.019	6.743	-0.316	-0.316	0.000	0.000	0.000	0.000
431	A	437	VAL	0	-0.008	0.007	6.277	0.448	0.448	0.000	0.000	0.000	0.000
432	A	438	HIS	0	-0.008	-0.013	8.104	-0.577	-0.577	0.000	0.000	0.000	0.000
433	A	439	ILE	0	0.006	0.000	7.084	0.164	0.164	0.000	0.000	0.000	0.000
434	A	440	ILE	0	-0.017	0.006	11.159	0.062	0.062	0.000	0.000	0.000	0.000
435	A	441	GLU	-1	-0.817	-0.890	14.577	-0.417	-0.417	0.000	0.000	0.000	0.000
436	A	442	GLU	-1	-0.821	-0.901	13.264	-0.568	-0.568	0.000	0.000	0.000	0.000
437	A	443	THR	0	-0.019	-0.008	15.441	0.044	0.044	0.000	0.000	0.000	0.000
438	A	444	GLN	0	-0.022	-0.016	18.628	-0.022	-0.022	0.000	0.000	0.000	0.000
439	A	445	LEU	0	0.024	0.011	20.258	0.016	0.016	0.000	0.000	0.000	0.000
440	A	446	PHE	0	0.015	0.007	22.028	0.013	0.013	0.000	0.000	0.000	0.000
441	A	447	GLN	0	-0.008	-0.014	22.950	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	448	ASP	-1	-0.792	-0.876	25.197	-0.067	-0.067	0.000	0.000	0.000	0.000
443	A	449	PHE	0	-0.100	-0.056	19.684	0.018	0.018	0.000	0.000	0.000	0.000
444	A	450	GLU	-1	-0.838	-0.900	21.655	-0.014	-0.014	0.000	0.000	0.000	0.000
445	A	451	PRO	0	-0.047	-0.005	19.679	-0.021	-0.021	0.000	0.000	0.000	0.000
446	A	452	VAL	0	-0.047	-0.020	19.208	0.000	0.000	0.000	0.000	0.000	0.000
447	A	453	GLN	0	-0.064	-0.040	19.934	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	454	THR	0	-0.020	0.011	22.433	0.002	0.002	0.000	0.000	0.000	0.000
449	A	455	LEU	0	0.001	-0.002	18.847	-0.013	-0.013	0.000	0.000	0.000	0.000
450	A	456	LEU	0	0.006	0.009	22.839	0.008	0.008	0.000	0.000	0.000	0.000
451	A	457	LEU	0	0.000	0.013	22.481	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	458	SER	0	0.026	0.029	25.463	0.016	0.016	0.000	0.000	0.000	0.000
453	A	459	SER	0	0.004	-0.019	28.355	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	460	LYS	1	0.774	0.894	30.828	0.100	0.100	0.000	0.000	0.000	0.000
455	A	461	LYS	1	0.944	0.969	32.712	0.128	0.128	0.000	0.000	0.000	0.000
456	A	462	GLY	0	0.033	0.014	33.456	0.007	0.007	0.000	0.000	0.000	0.000
457	A	463	ASN	0	0.018	0.018	31.240	-0.014	-0.014	0.000	0.000	0.000	0.000
458	A	464	ARG	1	0.886	0.941	25.014	0.246	0.246	0.000	0.000	0.000	0.000
459	A	465	PHE	0	0.018	-0.010	26.667	-0.010	-0.010	0.000	0.000	0.000	0.000
460	A	466	VAL	0	-0.010	0.002	21.538	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	467	TYR	0	-0.038	-0.038	24.816	0.003	0.003	0.000	0.000	0.000	0.000
462	A	468	ALA	0	0.008	-0.004	22.634	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	469	GLY	0	0.031	0.023	24.365	0.008	0.008	0.000	0.000	0.000	0.000
464	A	470	SER	0	0.032	0.015	24.445	0.002	0.002	0.000	0.000	0.000	0.000
465	A	471	ASN	0	0.016	-0.007	25.880	0.006	0.006	0.000	0.000	0.000	0.000
466	A	472	SER	0	-0.001	-0.029	27.788	0.003	0.003	0.000	0.000	0.000	0.000
467	A	473	GLY	0	0.047	0.023	28.963	0.001	0.001	0.000	0.000	0.000	0.000
468	A	474	VAL	0	-0.052	-0.021	28.080	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	475	VAL	0	-0.025	-0.013	25.274	0.001	0.001	0.000	0.000	0.000	0.000
470	A	476	GLN	0	-0.003	-0.006	26.539	0.000	0.000	0.000	0.000	0.000	0.000
471	A	477	ALA	0	-0.006	-0.012	23.680	0.001	0.001	0.000	0.000	0.000	0.000
472	A	478	PRO	0	0.031	0.027	25.460	0.003	0.003	0.000	0.000	0.000	0.000
473	A	479	LEU	0	-0.022	-0.006	22.691	-0.017	-0.017	0.000	0.000	0.000	0.000
474	A	480	ALA	0	0.014	-0.002	21.741	-0.048	-0.048	0.000	0.000	0.000	0.000
475	A	481	PHE	0	0.040	0.016	21.250	0.040	0.040	0.000	0.000	0.000	0.000
476	A	482	CYS	0	-0.064	-0.006	23.566	0.030	0.030	0.000	0.000	0.000	0.000
477	A	483	GLY	0	0.066	0.030	26.282	0.001	0.001	0.000	0.000	0.000	0.000
478	A	484	LYS	1	0.794	0.888	24.944	0.245	0.245	0.000	0.000	0.000	0.000
479	A	485	HIS	0	-0.017	-0.009	21.572	0.008	0.008	0.000	0.000	0.000	0.000
480	A	486	GLY	0	0.025	0.006	26.637	0.013	0.013	0.000	0.000	0.000	0.000
481	A	487	THR	0	-0.029	-0.034	28.624	0.010	0.010	0.000	0.000	0.000	0.000
482	A	488	CYS	0	-0.040	-0.003	28.020	-0.017	-0.017	0.000	0.000	0.000	0.000
483	A	489	GLU	-1	-0.727	-0.865	26.244	-0.265	-0.265	0.000	0.000	0.000	0.000
484	A	490	ASP	-1	-0.914	-0.955	23.881	-0.376	-0.376	0.000	0.000	0.000	0.000
485	A	491	CYS	0	-0.156	-0.031	23.116	-0.049	-0.049	0.000	0.000	0.000	0.000
486	A	492	VAL	0	-0.006	0.000	23.537	-0.026	-0.026	0.000	0.000	0.000	0.000
487	A	493	LEU	0	-0.030	-0.018	20.032	-0.043	-0.043	0.000	0.000	0.000	0.000
488	A	494	ALA	0	-0.044	-0.014	18.814	-0.082	-0.082	0.000	0.000	0.000	0.000
489	A	495	ARG	1	0.867	0.944	13.728	0.807	0.807	0.000	0.000	0.000	0.000
490	A	496	ASP	-1	-0.735	-0.868	17.726	-0.535	-0.535	0.000	0.000	0.000	0.000
491	A	497	PRO	0	0.021	-0.003	18.575	0.042	0.042	0.000	0.000	0.000	0.000
492	A	498	TYR	0	-0.040	-0.064	20.170	0.029	0.029	0.000	0.000	0.000	0.000
493	A	500	ALA	0	0.073	0.046	25.186	-0.020	-0.020	0.000	0.000	0.000	0.000
494	A	501	TRP	0	0.023	0.010	27.882	0.007	0.007	0.000	0.000	0.000	0.000
495	A	502	SER	0	0.044	0.014	30.314	0.009	0.009	0.000	0.000	0.000	0.000
496	A	503	PRO	0	0.005	-0.010	33.855	0.006	0.006	0.000	0.000	0.000	0.000
497	A	504	PRO	0	-0.023	-0.009	36.292	0.005	0.005	0.000	0.000	0.000	0.000
498	A	505	THR	0	0.017	0.016	35.711	0.006	0.006	0.000	0.000	0.000	0.000
499	A	506	ALA	0	-0.043	-0.004	35.487	0.001	0.001	0.000	0.000	0.000	0.000
500	A	507	THR	0	0.032	0.017	32.875	0.000	0.000	0.000	0.000	0.000	0.000
501	A	509	VAL	0	0.001	-0.017	29.704	0.004	0.004	0.000	0.000	0.000	0.000
502	A	510	ALA	0	0.038	-0.001	27.745	-0.022	-0.022	0.000	0.000	0.000	0.000
503	A	511	LEU	0	0.011	-0.021	26.823	0.019	0.019	0.000	0.000	0.000	0.000
504	A	512	HIS	0	-0.082	-0.049	27.367	0.022	0.022	0.000	0.000	0.000	0.000
505	A	513	GLN	0	-0.015	-0.023	30.849	-0.007	-0.007	0.000	0.000	0.000	0.000
506	A	514	THR	0	0.004	0.031	32.187	0.009	0.009	0.000	0.000	0.000	0.000
507	A	515	GLU	-1	-0.924	-0.968	34.302	-0.144	-0.144	0.000	0.000	0.000	0.000
508	A	516	SER	0	-0.039	-0.034	34.766	0.004	0.004	0.000	0.000	0.000	0.000
509	A	517	PRO	0	-0.010	0.011	36.050	0.002	0.002	0.000	0.000	0.000	0.000
510	A	518	SER	0	0.052	0.047	35.241	-0.007	-0.007	0.000	0.000	0.000	0.000
511	A	519	ARG	1	0.951	0.943	34.310	0.128	0.128	0.000	0.000	0.000	0.000
512	A	520	GLY	0	-0.036	-0.027	35.627	0.000	0.000	0.000	0.000	0.000	0.000
513	A	521	LEU	0	-0.056	-0.007	31.246	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	522	ILE	0	0.000	-0.005	28.553	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	523	GLN	0	0.018	-0.007	24.073	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	524	GLU	-1	-0.788	-0.858	23.353	-0.347	-0.347	0.000	0.000	0.000	0.000
517	A	525	MET	0	-0.035	0.020	18.193	-0.030	-0.030	0.000	0.000	0.000	0.000
518	A	526	SER	0	-0.043	-0.060	18.270	-0.079	-0.079	0.000	0.000	0.000	0.000
519	A	527	GLY	0	-0.001	-0.041	19.007	-0.048	-0.048	0.000	0.000	0.000	0.000
520	A	528	ASP	-1	-0.743	-0.836	20.330	-0.303	-0.303	0.000	0.000	0.000	0.000
521	A	529	ALA	0	0.025	-0.003	23.358	0.026	0.026	0.000	0.000	0.000	0.000
522	A	530	SER	0	-0.158	-0.108	25.748	0.030	0.030	0.000	0.000	0.000	0.000
523	A	531	VAL	0	0.029	0.021	27.220	0.019	0.019	0.000	0.000	0.000	0.000
524	A	533	PRO	0	0.005	0.008	30.984	0.007	0.007	0.000	0.000	0.000	0.000
525	A	534	ASP	-1	-0.831	-0.922	34.045	-0.167	-0.167	0.000	0.000	0.000	0.000
526	A	535	LYS	1	0.778	0.888	28.852	0.226	0.226	0.000	0.000	0.000	0.000
527	A	536	SER	0	0.072	0.039	31.226	0.013	0.013	0.000	0.000	0.000	0.000
528	A	537	LYS	1	0.781	0.875	32.016	0.161	0.161	0.000	0.000	0.000	0.000
529	A	538	GLY	0	0.054	0.042	31.606	0.006	0.006	0.000	0.000	0.000	0.000
530	A	539	SER	0	-0.054	-0.026	32.351	0.013	0.013	0.000	0.000	0.000	0.000
531	A	540	TYR	0	0.044	0.014	34.491	0.000	0.000	0.000	0.000	0.000	0.000
532	A	541	ARG	1	0.947	0.972	35.469	0.118	0.118	0.000	0.000	0.000	0.000
533	A	542	GLN	0	0.005	0.018	39.620	0.002	0.002	0.000	0.000	0.000	0.000
534	A	543	HIS	0	-0.040	-0.037	37.753	0.004	0.004	0.000	0.000	0.000	0.000
535	A	544	PHE	0	0.088	0.044	42.999	0.002	0.002	0.000	0.000	0.000	0.000
536	A	545	PHE	0	-0.036	-0.026	40.026	0.002	0.002	0.000	0.000	0.000	0.000
537	A	546	LYS	1	0.924	0.965	45.770	0.040	0.040	0.000	0.000	0.000	0.000
538	A	547	HIS	0	0.121	0.064	46.867	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	548	GLY	0	-0.072	-0.038	46.933	0.002	0.002	0.000	0.000	0.000	0.000
540	A	549	GLY	0	-0.031	-0.017	45.017	0.001	0.001	0.000	0.000	0.000	0.000
541	A	550	THR	0	0.006	-0.016	39.053	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	551	ALA	0	-0.026	-0.009	38.732	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	552	GLU	-1	-0.772	-0.869	33.368	-0.101	-0.101	0.000	0.000	0.000	0.000
544	A	553	LEU	0	-0.041	-0.007	33.796	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	554	LYS	1	0.886	0.922	31.604	0.095	0.095	0.000	0.000	0.000	0.000
546	A	555	CYS	0	-0.015	-0.002	27.763	-0.010	-0.010	0.000	0.000	0.000	0.000
547	A	556	SER	0	-0.003	-0.006	25.297	0.007	0.007	0.000	0.000	0.000	0.000
548	A	557	GLN	0	0.021	0.003	20.181	0.002	0.002	0.000	0.000	0.000	0.000
549	A	558	LYS	1	0.831	0.889	20.750	0.315	0.315	0.000	0.000	0.000	0.000
550	A	559	SER	0	-0.039	-0.023	17.209	-0.040	-0.040	0.000	0.000	0.000	0.000
551	A	560	ASN	0	-0.014	-0.021	13.870	0.123	0.123	0.000	0.000	0.000	0.000
552	A	561	LEU	0	-0.023	-0.006	10.335	-0.010	-0.010	0.000	0.000	0.000	0.000
553	A	562	ALA	0	-0.013	0.013	14.148	-0.006	-0.006	0.000	0.000	0.000	0.000
554	A	563	ARG	1	0.850	0.930	17.628	0.296	0.296	0.000	0.000	0.000	0.000
555	A	564	VAL	0	0.033	0.001	19.342	0.011	0.011	0.000	0.000	0.000	0.000
556	A	565	PHE	0	-0.078	-0.041	22.862	0.022	0.022	0.000	0.000	0.000	0.000
557	A	566	TRP	0	0.048	0.017	25.746	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	567	LYS	1	0.904	0.951	29.506	0.146	0.146	0.000	0.000	0.000	0.000
559	A	568	PHE	0	0.009	-0.002	32.163	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	569	GLN	0	0.035	0.028	35.868	0.004	0.004	0.000	0.000	0.000	0.000
561	A	570	ASN	0	-0.020	-0.013	36.198	-0.003	-0.003	0.000	0.000	0.000	0.000
562	A	571	GLY	0	0.043	0.032	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	572	VAL	0	-0.061	-0.032	27.680	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	573	LEU	0	-0.006	0.005	31.047	0.008	0.008	0.000	0.000	0.000	0.000
565	A	574	LYS	1	0.907	0.946	29.660	0.080	0.080	0.000	0.000	0.000	0.000
566	A	575	ALA	0	0.015	-0.003	28.849	0.007	0.007	0.000	0.000	0.000	0.000
567	A	576	GLU	-1	-0.871	-0.938	29.130	-0.051	-0.051	0.000	0.000	0.000	0.000
568	A	577	SER	0	-0.023	0.015	31.089	0.004	0.004	0.000	0.000	0.000	0.000
569	A	578	PRO	0	0.014	-0.012	34.503	0.001	0.001	0.000	0.000	0.000	0.000
570	A	579	LYS	1	0.793	0.883	36.649	0.050	0.050	0.000	0.000	0.000	0.000
571	A	580	TYR	0	0.003	-0.010	32.741	-0.005	-0.005	0.000	0.000	0.000	0.000
572	A	581	GLY	0	0.093	0.041	31.832	0.007	0.007	0.000	0.000	0.000	0.000
573	A	582	LEU	0	-0.055	-0.050	25.792	-0.011	-0.011	0.000	0.000	0.000	0.000
574	A	583	MET	0	0.041	0.029	27.452	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	584	GLY	0	0.011	-0.001	25.725	-0.008	-0.008	0.000	0.000	0.000	0.000
576	A	585	ARG	1	0.931	0.965	17.791	0.183	0.183	0.000	0.000	0.000	0.000
577	A	586	LYS	1	0.911	0.947	23.167	0.126	0.126	0.000	0.000	0.000	0.000
578	A	587	ASN	0	-0.002	-0.006	25.747	-0.014	-0.014	0.000	0.000	0.000	0.000
579	A	588	LEU	0	-0.004	0.030	29.469	0.007	0.007	0.000	0.000	0.000	0.000
580	A	589	LEU	0	-0.022	0.000	31.647	0.002	0.002	0.000	0.000	0.000	0.000
581	A	590	ILE	0	0.012	0.004	34.351	0.001	0.001	0.000	0.000	0.000	0.000
582	A	591	PHE	0	0.009	0.021	34.692	0.001	0.001	0.000	0.000	0.000	0.000
583	A	592	ASN	0	0.038	0.025	39.691	0.001	0.001	0.000	0.000	0.000	0.000
584	A	593	LEU	0	-0.036	-0.003	40.787	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	594	SER	0	0.028	0.026	44.002	0.003	0.003	0.000	0.000	0.000	0.000
586	A	595	GLU	-1	-0.787	-0.947	45.489	-0.049	-0.049	0.000	0.000	0.000	0.000
587	A	596	GLY	0	-0.035	0.000	45.010	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	597	ASP	-1	-0.825	-0.901	40.903	-0.060	-0.060	0.000	0.000	0.000	0.000
589	A	598	SER	0	0.048	0.023	41.671	-0.005	-0.005	0.000	0.000	0.000	0.000
590	A	599	GLY	0	0.015	-0.007	41.719	0.000	0.000	0.000	0.000	0.000	0.000
591	A	600	VAL	0	-0.047	-0.019	37.787	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	601	TYR	0	-0.027	-0.033	34.737	-0.005	-0.005	0.000	0.000	0.000	0.000
593	A	602	GLN	0	-0.040	-0.031	32.289	-0.009	-0.009	0.000	0.000	0.000	0.000
594	A	604	LEU	0	0.004	-0.008	27.168	-0.005	-0.005	0.000	0.000	0.000	0.000
595	A	605	SER	0	0.054	0.023	22.311	0.003	0.003	0.000	0.000	0.000	0.000
596	A	606	GLU	-1	-0.825	-0.882	18.958	-0.386	-0.386	0.000	0.000	0.000	0.000
597	A	607	GLU	-1	-0.727	-0.834	16.696	-0.708	-0.708	0.000	0.000	0.000	0.000
598	A	608	ARG	1	0.759	0.873	13.199	0.705	0.705	0.000	0.000	0.000	0.000
599	A	609	VAL	0	-0.003	0.013	15.069	-0.112	-0.112	0.000	0.000	0.000	0.000
600	A	610	LYS	1	0.987	1.003	14.932	0.602	0.602	0.000	0.000	0.000	0.000
601	A	611	ASN	0	0.009	0.010	16.114	-0.039	-0.039	0.000	0.000	0.000	0.000
602	A	612	LYS	1	0.870	0.944	18.710	0.350	0.350	0.000	0.000	0.000	0.000
603	A	613	THR	0	-0.015	-0.015	18.256	-0.044	-0.044	0.000	0.000	0.000	0.000
604	A	614	VAL	0	0.015	0.007	20.390	0.049	0.049	0.000	0.000	0.000	0.000
605	A	615	PHE	0	0.001	-0.005	22.350	-0.012	-0.012	0.000	0.000	0.000	0.000
606	A	616	GLN	0	0.013	0.003	24.611	0.030	0.030	0.000	0.000	0.000	0.000
607	A	617	VAL	0	-0.015	-0.007	27.100	0.004	0.004	0.000	0.000	0.000	0.000
608	A	618	VAL	0	0.018	0.015	25.525	0.001	0.001	0.000	0.000	0.000	0.000
609	A	619	ALA	0	-0.007	-0.009	28.793	0.008	0.008	0.000	0.000	0.000	0.000
610	A	620	LYS	1	0.928	0.974	31.958	0.127	0.127	0.000	0.000	0.000	0.000
611	A	621	HIS	0	-0.004	0.003	32.897	0.010	0.010	0.000	0.000	0.000	0.000
612	A	622	VAL	0	-0.019	0.000	37.481	0.001	0.001	0.000	0.000	0.000	0.000
613	A	623	LEU	0	-0.041	-0.036	39.466	0.002	0.002	0.000	0.000	0.000	0.000
614	A	624	GLU	-1	-0.826	-0.880	42.006	-0.059	-0.059	0.000	0.000	0.000	0.000
615	A	625	VAL	0	-0.080	-0.011	44.972	0.001	0.001	0.000	0.000	0.000	0.000
616	A	626	LYS	1	0.937	0.966	46.628	0.054	0.054	0.000	0.000	0.000	0.000
617	A	627	VAL	0	0.026	0.015	50.288	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PHE)