FMO DATABASE

FMODB ID: VQ331

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	OptAll
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	-13774268.706674
FMO2-HF: Nuclear repulsion	13527679.909539
FMO2-HF: Total energy	-246588.797135
FMO2-MP2: Total energy	-247307.038123

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.
-22.923	-9.432	6.835	-6.479	-13.85	0.013

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 : 0.008 / q_NPA : -0.010

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	-0.002	0.006	3.449	-1.711	0.633	0.025	-1.229	-1.140	0.003
4	A	6	ILE	0	0.002	-0.008	6.149	0.347	0.347	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.033	0.011	8.499	-0.148	-0.148	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.854	0.918	11.560	0.688	0.688	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.016	-0.011	14.121	0.092	0.092	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.028	0.006	15.164	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	11	TRP	0	-0.082	-0.049	17.293	0.055	0.055	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.800	-0.892	20.661	-0.151	-0.151	0.000	0.000	0.000	0.000
11	A	13	HIS	1	0.870	0.924	22.839	0.137	0.137	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.836	0.903	25.065	0.142	0.142	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.791	-0.875	23.338	-0.243	-0.243	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.020	0.018	23.580	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.026	0.019	26.839	0.008	0.008	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.014	-0.013	24.153	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.005	0.025	28.234	0.012	0.012	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.015	-0.023	29.168	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.017	0.006	31.437	0.003	0.003	0.000	0.000	0.000	0.000
20	A	22	HIS	0	0.004	0.001	32.534	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.802	-0.885	34.854	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.013	-0.022	37.724	0.003	0.003	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.887	-0.932	38.675	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.077	-0.017	35.928	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	TYR	0	-0.028	-0.011	32.866	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.041	-0.043	29.571	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.019	0.028	29.840	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.003	-0.007	27.208	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.014	-0.003	28.263	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.018	0.010	26.863	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.001	0.001	30.520	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.014	-0.005	31.443	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.022	-0.033	33.892	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.904	-0.970	36.837	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.786	-0.864	39.007	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.821	0.901	33.639	0.100	0.100	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.802	-0.889	36.124	-0.097	-0.097	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.005	0.020	38.189	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.049	-0.014	31.044	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.031	0.005	35.190	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.009	-0.003	32.210	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.000	-0.003	33.069	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.004	0.003	32.607	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.908	0.946	34.137	0.008	0.008	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.793	-0.889	35.841	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.005	0.008	38.033	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.018	-0.011	37.486	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.037	0.008	36.435	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.012	0.003	38.127	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.031	0.024	34.948	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.029	0.008	37.744	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.013	-0.006	34.323	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.012	-0.008	33.294	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.031	-0.013	34.218	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.035	0.016	30.324	0.007	0.007	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.057	-0.032	34.459	0.008	0.008	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.849	-0.895	36.487	-0.079	-0.079	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.806	0.870	39.654	0.043	0.043	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.084	-0.037	40.277	0.002	0.002	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.002	-0.004	42.372	0.005	0.005	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.831	-0.883	41.891	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.054	-0.015	42.277	0.003	0.003	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.013	-0.037	41.165	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	TRP	0	-0.040	-0.017	41.259	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.894	0.935	41.460	0.014	0.014	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.020	0.005	42.274	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.031	0.010	45.015	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.734	-0.863	47.132	0.010	0.010	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.831	-0.895	48.926	0.011	0.011	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.948	0.963	45.777	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.884	0.939	42.940	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.068	-0.016	45.134	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.913	0.942	46.936	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	76	CYS	0	-0.141	-0.024	36.141	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.020	0.000	42.678	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.914	-0.971	43.997	0.022	0.022	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.753	0.887	41.895	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.009	0.009	41.232	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.788	0.884	33.930	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.038	-0.004	36.841	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.876	0.901	38.808	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.007	0.010	39.748	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.025	-0.005	33.540	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.767	-0.860	33.861	0.039	0.039	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.006	-0.003	37.737	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.012	-0.006	38.485	0.004	0.004	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.043	-0.051	31.995	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.002	0.019	34.314	0.003	0.003	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.779	0.870	29.666	0.003	0.003	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.026	-0.002	32.239	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.023	0.007	33.366	0.001	0.001	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.012	0.013	32.199	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.032	0.014	35.543	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.032	-0.018	38.582	0.003	0.003	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.038	-0.026	42.082	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.101	0.058	43.576	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.052	-0.019	45.037	0.000	0.000	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.025	-0.028	44.592	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.035	0.034	38.171	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.044	-0.043	38.781	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.011	-0.009	37.957	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	CYS	0	-0.040	-0.022	37.015	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.097	0.036	36.520	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.013	0.005	34.405	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	ASN	0	-0.053	-0.045	37.445	0.002	0.002	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.008	0.004	40.092	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	PHE	0	0.031	0.007	35.150	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.014	-0.003	39.916	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	PRO	0	0.004	0.034	38.140	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.009	0.007	40.250	0.001	0.001	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.768	-0.876	42.317	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.033	-0.031	43.149	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.006	0.017	40.839	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	ASN	0	0.055	0.029	44.276	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.030	0.005	41.451	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.015	0.000	45.599	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.018	-0.011	49.137	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	PHE	0	0.014	0.015	40.451	0.001	0.001	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.854	0.921	46.419	0.031	0.031	0.000	0.000	0.000	0.000
120	A	124	PHE	0	0.036	0.002	41.385	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.031	-0.013	46.990	0.001	0.001	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.008	0.018	48.529	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.769	0.864	47.416	0.014	0.014	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.063	-0.033	46.314	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.766	-0.842	44.581	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.823	-0.902	43.307	0.013	0.013	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.062	0.016	40.278	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.820	0.897	38.676	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.004	-0.006	36.294	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.851	0.922	35.763	0.001	0.001	0.000	0.000	0.000	0.000
131	A	135	CYS	0	0.002	0.005	34.727	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	136	PRO	0	0.001	0.021	31.433	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	PHE	0	0.020	-0.012	34.061	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.765	-0.872	31.821	0.039	0.039	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.029	-0.017	31.154	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.012	0.008	27.478	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	141	HIS	0	-0.041	-0.011	27.178	0.008	0.008	0.000	0.000	0.000	0.000
138	A	142	SER	0	0.005	0.013	25.035	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.008	-0.013	26.787	0.003	0.003	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.010	0.015	26.184	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	145	SER	0	0.011	-0.004	28.567	0.004	0.004	0.000	0.000	0.000	0.000
142	A	146	VAL	0	-0.001	0.009	30.676	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	147	MET	0	-0.008	0.017	32.677	0.007	0.007	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.040	-0.034	34.674	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.809	-0.880	37.355	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.021	0.020	40.528	0.002	0.002	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.826	-0.921	40.679	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.013	-0.009	35.529	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	TYR	0	0.003	0.000	34.202	0.007	0.007	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.006	-0.018	32.712	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	155	GLY	0	-0.008	-0.002	29.962	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	THR	0	-0.008	-0.024	29.731	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	157	SER	0	-0.023	-0.006	31.075	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	TYR	0	0.014	-0.007	33.135	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	159	ASN	0	-0.049	-0.056	35.973	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	PHE	0	0.045	0.012	35.835	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.011	0.010	35.106	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	GLY	0	-0.001	0.021	31.493	0.006	0.006	0.000	0.000	0.000	0.000
159	A	163	SER	0	-0.022	-0.013	31.364	0.003	0.003	0.000	0.000	0.000	0.000
160	A	164	GLU	-1	-0.809	-0.877	33.449	0.035	0.035	0.000	0.000	0.000	0.000
161	A	165	PRO	0	0.003	0.019	30.206	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.030	-0.029	32.162	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	ILE	0	0.036	0.029	28.781	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	SER	0	-0.063	-0.033	33.132	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	ARG	1	0.860	0.934	36.149	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.048	-0.014	38.833	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	SER	0	0.061	0.030	41.898	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.014	-0.009	44.371	0.002	0.002	0.000	0.000	0.000	0.000
169	A	173	HIS	0	-0.010	0.007	47.578	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	SER	0	-0.034	-0.040	45.003	0.002	0.002	0.000	0.000	0.000	0.000
171	A	175	PRO	0	-0.003	0.016	43.051	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.058	-0.008	39.986	0.003	0.003	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.936	0.963	37.684	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	178	THR	0	0.054	0.030	32.851	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.841	-0.892	36.274	0.039	0.039	0.000	0.000	0.000	0.000
176	A	180	TYR	0	-0.048	-0.041	35.450	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	ALA	0	0.022	0.004	35.010	0.002	0.002	0.000	0.000	0.000	0.000
178	A	182	ILE	0	0.077	0.044	29.796	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	183	PRO	0	-0.004	-0.010	30.199	0.003	0.003	0.000	0.000	0.000	0.000
180	A	184	TRP	0	-0.016	-0.010	30.602	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.036	-0.017	28.450	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.024	-0.014	26.088	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.779	-0.853	25.905	0.127	0.127	0.000	0.000	0.000	0.000
184	A	188	PRO	0	-0.040	-0.014	24.528	0.008	0.008	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.019	0.010	21.444	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.019	-0.032	22.462	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.012	0.008	19.572	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	PHE	0	0.010	-0.003	22.543	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.038	0.011	24.401	0.013	0.013	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.777	-0.852	27.082	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	195	VAL	0	-0.006	-0.002	28.915	0.009	0.009	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.036	-0.007	26.802	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.844	0.869	30.929	0.049	0.049	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.873	0.926	32.841	0.064	0.064	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.064	-0.046	34.834	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	200	PRO	0	-0.003	0.023	36.176	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.777	-0.850	38.359	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.024	-0.043	41.711	0.004	0.004	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.074	-0.046	41.286	0.003	0.003	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.787	-0.861	41.359	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.005	0.006	42.894	0.003	0.003	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.844	-0.891	35.852	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	207	ASP	-1	-0.814	-0.910	38.843	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.833	-0.903	35.817	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.782	0.849	31.932	0.020	0.020	0.000	0.000	0.000	0.000
206	A	210	VAL	0	-0.004	0.003	31.677	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.018	-0.026	26.098	0.010	0.010	0.000	0.000	0.000	0.000
208	A	212	PHE	0	-0.008	-0.014	26.958	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	213	PHE	0	0.015	0.002	20.668	0.006	0.006	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.003	0.002	22.020	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	215	THR	0	0.025	0.020	17.735	0.014	0.014	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.771	-0.837	20.296	0.092	0.092	0.000	0.000	0.000	0.000
213	A	217	VAL	0	0.017	0.008	21.203	0.021	0.021	0.000	0.000	0.000	0.000
214	A	218	SER	0	-0.048	-0.035	21.070	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.029	0.001	23.072	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.732	-0.820	22.780	0.149	0.149	0.000	0.000	0.000	0.000
217	A	221	TYR	0	-0.074	-0.035	18.717	0.015	0.015	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.860	-0.937	22.604	0.178	0.178	0.000	0.000	0.000	0.000
219	A	223	PHE	0	-0.080	-0.041	16.333	0.028	0.028	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.008	0.010	19.903	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	225	PHE	0	0.001	0.004	17.368	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	226	ARG	1	0.846	0.876	21.117	-0.127	-0.127	0.000	0.000	0.000	0.000
223	A	227	VAL	0	0.028	0.040	17.146	0.007	0.007	0.000	0.000	0.000	0.000
224	A	228	LEU	0	0.008	-0.004	17.126	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	229	ILE	0	-0.011	-0.008	16.903	0.034	0.034	0.000	0.000	0.000	0.000
226	A	230	PRO	0	-0.020	0.012	14.891	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	231	ARG	1	0.728	0.821	18.129	-0.120	-0.120	0.000	0.000	0.000	0.000
228	A	232	ILE	0	0.020	0.019	21.473	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	233	ALA	0	0.001	-0.004	23.204	0.010	0.010	0.000	0.000	0.000	0.000
230	A	234	ARG	1	0.818	0.892	26.988	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	235	VAL	0	-0.014	0.021	30.185	0.007	0.007	0.000	0.000	0.000	0.000
232	A	236	CYS	0	-0.014	-0.013	33.979	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	237	LYS	1	0.830	0.910	36.814	0.028	0.028	0.000	0.000	0.000	0.000
234	A	238	GLY	0	0.014	-0.006	38.729	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.782	-0.837	39.062	0.017	0.017	0.000	0.000	0.000	0.000
236	A	240	GLN	0	0.047	0.035	41.410	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	241	GLY	0	0.007	0.019	43.000	0.001	0.001	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.013	0.000	44.086	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	243	LEU	0	-0.005	-0.009	46.220	0.000	0.000	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.838	0.912	48.972	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	245	THR	0	0.008	-0.019	43.911	0.002	0.002	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.029	-0.028	40.114	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	247	GLN	0	-0.002	0.011	43.839	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	248	LYS	1	0.953	0.973	44.859	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	249	LYS	1	0.789	0.890	39.786	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	250	TRP	0	-0.025	-0.020	35.795	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	251	THR	0	-0.041	-0.041	38.615	0.004	0.004	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.023	-0.040	36.374	0.001	0.001	0.000	0.000	0.000	0.000
249	A	253	PHE	0	-0.007	0.002	29.427	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.005	0.006	30.545	0.004	0.004	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.788	0.866	26.079	-0.095	-0.095	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.049	0.030	24.190	0.006	0.006	0.000	0.000	0.000	0.000
253	A	257	ARG	1	0.795	0.867	19.297	-0.171	-0.171	0.000	0.000	0.000	0.000
254	A	258	LEU	0	-0.010	0.008	17.069	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	259	ILE	0	0.026	0.009	13.942	0.021	0.021	0.000	0.000	0.000	0.000
256	A	260	CYS	0	-0.028	0.037	9.823	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	261	SER	0	-0.037	-0.019	8.695	0.025	0.025	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.993	0.974	4.751	-4.901	-4.652	-0.001	-0.020	-0.228	0.000
259	A	263	PRO	0	0.059	0.033	8.154	0.221	0.221	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.903	-0.941	9.553	1.013	1.013	0.000	0.000	0.000	0.000
261	A	265	SER	0	-0.097	-0.057	4.163	0.804	0.944	-0.001	-0.013	-0.127	0.000
262	A	266	GLY	0	0.014	0.012	5.724	-0.048	-0.048	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.067	-0.006	2.716	-1.323	-0.142	0.699	-0.392	-1.489	0.002
264	A	268	VAL	0	0.045	-0.003	6.723	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	269	PHE	0	-0.001	-0.015	3.996	-0.192	-0.036	-0.001	-0.015	-0.141	0.000
266	A	270	ASN	0	-0.008	-0.032	9.782	-0.034	-0.034	0.000	0.000	0.000	0.000
267	A	271	VAL	0	0.013	0.005	12.770	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.000	0.006	13.539	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	273	ARG	1	0.853	0.908	13.769	-0.126	-0.126	0.000	0.000	0.000	0.000
270	A	274	ASP	-1	-0.735	-0.877	16.361	-0.125	-0.125	0.000	0.000	0.000	0.000
271	A	275	VAL	0	-0.076	-0.044	17.071	0.001	0.001	0.000	0.000	0.000	0.000
272	A	276	PHE	0	0.057	0.039	19.188	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	277	VAL	0	-0.024	-0.010	20.496	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.015	0.013	19.610	0.000	0.000	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.812	0.870	22.704	0.106	0.106	0.000	0.000	0.000	0.000
276	A	280	SER	0	0.015	-0.006	25.483	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	281	PRO	0	0.012	-0.003	27.486	0.006	0.006	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.018	0.026	29.556	0.009	0.009	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.012	-0.018	24.784	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.949	0.972	28.148	0.074	0.074	0.000	0.000	0.000	0.000
281	A	285	VAL	0	0.002	0.017	25.866	0.011	0.011	0.000	0.000	0.000	0.000
282	A	286	PRO	0	-0.013	0.001	25.266	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	287	VAL	0	-0.017	-0.008	18.734	0.009	0.009	0.000	0.000	0.000	0.000
284	A	288	PHE	0	0.030	0.020	20.317	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	289	TYR	0	-0.014	-0.045	14.081	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	290	ALA	0	0.002	0.003	15.310	0.021	0.021	0.000	0.000	0.000	0.000
287	A	291	LEU	0	0.008	0.012	11.400	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	292	PHE	0	0.011	-0.012	10.441	0.060	0.060	0.000	0.000	0.000	0.000
289	A	293	THR	0	0.018	0.023	9.088	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	294	PRO	0	-0.010	0.006	7.424	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	295	GLN	0	0.016	0.011	10.173	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.023	-0.011	11.816	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	297	ASN	0	0.010	-0.009	9.949	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	298	ASN	0	0.040	0.026	9.340	0.222	0.222	0.000	0.000	0.000	0.000
295	A	299	VAL	0	-0.010	-0.008	9.066	-0.072	-0.072	0.000	0.000	0.000	0.000
296	A	300	GLY	0	0.008	0.027	9.135	-0.068	-0.068	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.076	-0.052	2.298	-0.763	0.017	1.079	-0.454	-1.405	0.002
298	A	302	SER	0	0.021	0.018	6.024	-0.106	-0.106	0.000	0.000	0.000	0.000
299	A	303	ALA	0	-0.036	-0.016	5.620	-0.327	-0.327	0.000	0.000	0.000	0.000
300	A	304	VAL	0	0.024	0.021	7.502	0.061	0.061	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.036	0.024	12.471	-0.031	-0.031	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.011	-0.033	14.739	0.014	0.014	0.000	0.000	0.000	0.000
303	A	308	ASN	0	0.032	0.015	18.796	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	309	LEU	0	0.033	0.025	21.893	0.018	0.018	0.000	0.000	0.000	0.000
305	A	310	SER	0	0.058	0.015	25.017	0.010	0.010	0.000	0.000	0.000	0.000
306	A	311	THR	0	-0.007	0.003	21.321	0.002	0.002	0.000	0.000	0.000	0.000
307	A	312	ALA	0	-0.003	-0.003	23.947	0.016	0.016	0.000	0.000	0.000	0.000
308	A	313	GLU	-1	-0.818	-0.916	25.326	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	314	GLU	-1	-0.831	-0.879	27.393	0.025	0.025	0.000	0.000	0.000	0.000
310	A	315	VAL	0	-0.015	0.001	24.347	0.007	0.007	0.000	0.000	0.000	0.000
311	A	316	PHE	0	-0.015	-0.027	26.538	0.005	0.005	0.000	0.000	0.000	0.000
312	A	317	SER	0	-0.070	-0.046	30.356	0.000	0.000	0.000	0.000	0.000	0.000
313	A	318	HIS	0	-0.037	-0.040	31.857	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	319	GLY	0	-0.012	0.016	29.360	0.006	0.006	0.000	0.000	0.000	0.000
315	A	320	LYS	1	0.837	0.907	29.920	-0.089	-0.089	0.000	0.000	0.000	0.000
316	A	321	TYR	0	0.031	-0.006	29.993	0.004	0.004	0.000	0.000	0.000	0.000
317	A	322	MET	0	-0.056	0.002	26.815	0.006	0.006	0.000	0.000	0.000	0.000
318	A	323	GLN	0	-0.056	-0.052	30.934	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	324	SER	0	0.016	0.010	33.120	0.008	0.008	0.000	0.000	0.000	0.000
320	A	325	THR	0	-0.063	-0.019	33.926	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	326	THR	0	0.019	-0.016	35.225	0.003	0.003	0.000	0.000	0.000	0.000
322	A	327	VAL	0	-0.020	-0.018	36.094	0.003	0.003	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.819	-0.879	37.523	0.069	0.069	0.000	0.000	0.000	0.000
324	A	329	GLN	0	-0.029	-0.031	37.626	0.006	0.006	0.000	0.000	0.000	0.000
325	A	330	SER	0	-0.070	-0.031	38.102	0.004	0.004	0.000	0.000	0.000	0.000
326	A	331	HIS	0	0.014	0.016	33.106	0.008	0.008	0.000	0.000	0.000	0.000
327	A	332	THR	0	-0.004	-0.005	32.658	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	333	LYS	1	0.966	1.002	29.376	-0.135	-0.135	0.000	0.000	0.000	0.000
329	A	334	TRP	0	0.028	0.009	28.463	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	335	VAL	0	-0.023	-0.024	28.877	0.012	0.012	0.000	0.000	0.000	0.000
331	A	336	ARG	1	0.851	0.915	27.046	-0.132	-0.132	0.000	0.000	0.000	0.000
332	A	337	TYR	0	-0.050	-0.027	30.951	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	338	ASN	0	0.004	-0.010	33.580	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	339	GLY	0	0.041	0.042	36.550	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	340	PRO	0	0.013	0.009	39.229	0.000	0.000	0.000	0.000	0.000	0.000
336	A	341	VAL	0	0.029	0.017	37.422	0.002	0.002	0.000	0.000	0.000	0.000
337	A	342	PRO	0	-0.073	-0.035	40.632	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	343	LYS	1	0.871	0.931	42.021	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	344	PRO	0	0.026	0.013	43.075	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	345	ARG	1	0.892	0.960	32.480	-0.039	-0.039	0.000	0.000	0.000	0.000
341	A	346	PRO	0	-0.023	-0.018	37.193	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	347	GLY	0	0.074	0.057	35.550	0.003	0.003	0.000	0.000	0.000	0.000
343	A	348	ALA	0	0.000	0.016	35.587	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	350	ILE	0	-0.041	-0.020	39.185	0.001	0.001	0.000	0.000	0.000	0.000
345	A	351	ASP	-1	-0.751	-0.870	41.167	0.000	0.000	0.000	0.000	0.000	0.000
346	A	352	SER	0	0.015	-0.028	43.026	0.001	0.001	0.000	0.000	0.000	0.000
347	A	353	GLU	-1	-0.849	-0.904	43.241	0.012	0.012	0.000	0.000	0.000	0.000
348	A	354	ALA	0	-0.063	-0.036	44.523	0.001	0.001	0.000	0.000	0.000	0.000
349	A	355	ARG	1	0.813	0.888	43.873	0.010	0.010	0.000	0.000	0.000	0.000
350	A	356	ALA	0	-0.017	0.000	48.923	0.000	0.000	0.000	0.000	0.000	0.000
351	A	357	ALA	0	-0.021	-0.001	49.281	0.001	0.001	0.000	0.000	0.000	0.000
352	A	358	ASN	0	-0.053	-0.032	51.270	0.000	0.000	0.000	0.000	0.000	0.000
353	A	359	TYR	0	-0.002	0.008	47.526	0.001	0.001	0.000	0.000	0.000	0.000
354	A	360	THR	0	0.051	0.015	47.867	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	361	SER	0	-0.025	-0.022	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	362	SER	0	0.068	0.005	43.202	0.001	0.001	0.000	0.000	0.000	0.000
357	A	363	LEU	0	-0.051	-0.014	45.228	0.003	0.003	0.000	0.000	0.000	0.000
358	A	364	ASN	0	-0.042	-0.029	48.384	0.001	0.001	0.000	0.000	0.000	0.000
359	A	365	LEU	0	0.043	0.042	43.071	0.000	0.000	0.000	0.000	0.000	0.000
360	A	366	PRO	0	-0.004	0.001	46.715	0.001	0.001	0.000	0.000	0.000	0.000
361	A	367	ASP	-1	-0.711	-0.835	46.346	0.025	0.025	0.000	0.000	0.000	0.000
362	A	368	LYS	1	0.947	0.977	45.165	-0.030	-0.030	0.000	0.000	0.000	0.000
363	A	369	THR	0	-0.012	-0.019	41.480	0.003	0.003	0.000	0.000	0.000	0.000
364	A	370	LEU	0	-0.027	-0.004	41.409	0.003	0.003	0.000	0.000	0.000	0.000
365	A	371	GLN	0	-0.009	-0.031	41.489	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	372	PHE	0	-0.001	0.003	36.304	0.003	0.003	0.000	0.000	0.000	0.000
367	A	373	VAL	0	0.043	0.017	35.754	0.005	0.005	0.000	0.000	0.000	0.000
368	A	374	LYS	1	0.859	0.934	36.305	-0.040	-0.040	0.000	0.000	0.000	0.000
369	A	375	ASP	-1	-0.846	-0.904	37.077	0.055	0.055	0.000	0.000	0.000	0.000
370	A	376	HIS	1	0.759	0.872	33.970	-0.056	-0.056	0.000	0.000	0.000	0.000
371	A	377	PRO	0	0.045	0.030	31.279	0.000	0.000	0.000	0.000	0.000	0.000
372	A	378	LEU	0	-0.027	0.004	25.311	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	379	MET	0	-0.014	-0.004	26.722	0.000	0.000	0.000	0.000	0.000	0.000
374	A	380	ASP	-1	-0.804	-0.938	26.286	0.134	0.134	0.000	0.000	0.000	0.000
375	A	381	ASP	-1	-0.800	-0.862	24.863	0.120	0.120	0.000	0.000	0.000	0.000
376	A	382	SER	0	-0.019	-0.018	19.535	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	383	VAL	0	0.029	0.029	20.405	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	384	THR	0	-0.032	-0.024	17.203	0.015	0.015	0.000	0.000	0.000	0.000
379	A	385	PRO	0	-0.017	-0.006	13.354	-0.029	-0.029	0.000	0.000	0.000	0.000
380	A	386	ILE	0	0.019	-0.011	16.168	0.024	0.024	0.000	0.000	0.000	0.000
381	A	387	ASP	-1	-0.843	-0.912	12.992	-0.258	-0.258	0.000	0.000	0.000	0.000
382	A	388	ASN	0	-0.048	-0.016	13.640	0.057	0.057	0.000	0.000	0.000	0.000
383	A	389	ARG	1	0.958	0.991	8.394	0.443	0.443	0.000	0.000	0.000	0.000
384	A	390	PRO	0	0.020	-0.019	7.025	-0.125	-0.125	0.000	0.000	0.000	0.000
385	A	391	ARG	1	0.809	0.899	8.127	0.271	0.271	0.000	0.000	0.000	0.000
386	A	392	LEU	0	-0.001	0.002	5.941	-0.432	-0.432	0.000	0.000	0.000	0.000
387	A	393	ILE	0	-0.002	-0.001	2.371	-0.914	0.621	1.356	-0.640	-2.251	0.000
388	A	394	LYS	1	0.848	0.929	2.836	-5.296	-2.136	0.774	-1.852	-2.082	-0.019
389	A	395	LYS	1	0.992	1.002	2.791	-9.790	-5.920	2.906	-1.852	-4.924	0.025
390	A	396	ASP	-1	-0.867	-0.935	4.979	0.368	0.444	-0.001	-0.012	-0.063	0.000
391	A	397	VAL	0	-0.025	-0.002	7.660	-0.245	-0.245	0.000	0.000	0.000	0.000
392	A	398	ASN	0	-0.016	-0.008	9.208	0.134	0.134	0.000	0.000	0.000	0.000
393	A	399	TYR	0	-0.022	-0.049	8.157	-0.119	-0.119	0.000	0.000	0.000	0.000
394	A	400	THR	0	-0.060	-0.047	12.549	0.040	0.040	0.000	0.000	0.000	0.000
395	A	401	GLN	0	0.009	0.005	16.151	0.023	0.023	0.000	0.000	0.000	0.000
396	A	402	ILE	0	-0.047	-0.038	13.805	-0.060	-0.060	0.000	0.000	0.000	0.000
397	A	403	VAL	0	0.002	0.015	17.018	0.037	0.037	0.000	0.000	0.000	0.000
398	A	404	VAL	0	-0.031	-0.022	16.518	-0.055	-0.055	0.000	0.000	0.000	0.000
399	A	405	ASP	-1	-0.769	-0.840	19.052	-0.232	-0.232	0.000	0.000	0.000	0.000
400	A	406	ARG	1	0.827	0.883	20.333	0.221	0.221	0.000	0.000	0.000	0.000
401	A	407	THR	0	-0.017	-0.004	21.293	0.040	0.040	0.000	0.000	0.000	0.000
402	A	408	GLN	0	-0.083	-0.050	23.180	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	409	ALA	0	0.057	0.045	22.732	0.005	0.005	0.000	0.000	0.000	0.000
404	A	410	LEU	0	-0.010	-0.013	24.798	0.022	0.022	0.000	0.000	0.000	0.000
405	A	411	ASP	-1	-0.840	-0.889	24.143	-0.311	-0.311	0.000	0.000	0.000	0.000
406	A	412	GLY	0	-0.003	0.011	27.135	0.016	0.016	0.000	0.000	0.000	0.000
407	A	413	THR	0	-0.057	-0.052	20.705	0.013	0.013	0.000	0.000	0.000	0.000
408	A	414	VAL	0	-0.035	-0.027	22.133	-0.011	-0.011	0.000	0.000	0.000	0.000
409	A	415	TYR	0	0.009	-0.006	17.051	-0.052	-0.052	0.000	0.000	0.000	0.000
410	A	416	ASP	-1	-0.762	-0.829	16.731	-0.286	-0.286	0.000	0.000	0.000	0.000
411	A	417	VAL	0	-0.022	-0.010	15.961	-0.083	-0.083	0.000	0.000	0.000	0.000
412	A	418	MET	0	-0.030	-0.005	10.330	0.089	0.089	0.000	0.000	0.000	0.000
413	A	419	PHE	0	0.017	0.006	14.925	-0.076	-0.076	0.000	0.000	0.000	0.000
414	A	420	VAL	0	0.012	0.001	11.294	0.042	0.042	0.000	0.000	0.000	0.000
415	A	421	SER	0	0.030	0.018	14.597	-0.036	-0.036	0.000	0.000	0.000	0.000
416	A	422	THR	0	0.014	0.012	13.176	0.016	0.016	0.000	0.000	0.000	0.000
417	A	423	ASP	-1	-0.800	-0.905	14.878	0.070	0.070	0.000	0.000	0.000	0.000
418	A	424	ARG	1	0.865	0.922	15.984	0.009	0.009	0.000	0.000	0.000	0.000
419	A	425	GLY	0	0.090	0.066	18.333	-0.010	-0.010	0.000	0.000	0.000	0.000
420	A	426	ALA	0	-0.059	-0.027	16.054	-0.013	-0.013	0.000	0.000	0.000	0.000
421	A	427	LEU	0	0.005	-0.003	16.566	0.012	0.012	0.000	0.000	0.000	0.000
422	A	428	HIS	0	-0.006	-0.010	10.181	-0.144	-0.144	0.000	0.000	0.000	0.000
423	A	429	LYS	1	0.772	0.865	14.111	0.507	0.507	0.000	0.000	0.000	0.000
424	A	430	ALA	0	-0.027	-0.023	10.641	-0.117	-0.117	0.000	0.000	0.000	0.000
425	A	431	ILE	0	0.025	0.025	12.320	0.141	0.141	0.000	0.000	0.000	0.000
426	A	432	SER	0	0.005	0.006	10.600	-0.235	-0.235	0.000	0.000	0.000	0.000
427	A	433	LEU	0	-0.026	-0.016	11.119	0.168	0.168	0.000	0.000	0.000	0.000
428	A	434	GLU	-1	-0.879	-0.948	11.828	-0.653	-0.653	0.000	0.000	0.000	0.000
429	A	435	HIS	0	0.039	0.025	10.120	0.027	0.027	0.000	0.000	0.000	0.000
430	A	436	ALA	0	-0.024	-0.010	6.830	-0.317	-0.317	0.000	0.000	0.000	0.000
431	A	437	VAL	0	-0.012	-0.001	6.121	0.390	0.390	0.000	0.000	0.000	0.000
432	A	438	HIS	0	-0.006	-0.009	8.191	-0.466	-0.466	0.000	0.000	0.000	0.000
433	A	439	ILE	0	0.014	0.001	7.108	0.181	0.181	0.000	0.000	0.000	0.000
434	A	440	ILE	0	-0.016	0.007	11.208	0.050	0.050	0.000	0.000	0.000	0.000
435	A	441	GLU	-1	-0.797	-0.886	14.707	-0.382	-0.382	0.000	0.000	0.000	0.000
436	A	442	GLU	-1	-0.815	-0.879	13.733	-0.492	-0.492	0.000	0.000	0.000	0.000
437	A	443	THR	0	-0.028	-0.026	15.800	0.035	0.035	0.000	0.000	0.000	0.000
438	A	444	GLN	0	-0.012	-0.007	19.138	-0.015	-0.015	0.000	0.000	0.000	0.000
439	A	445	LEU	0	0.025	0.016	20.590	0.016	0.016	0.000	0.000	0.000	0.000
440	A	446	PHE	0	0.015	0.010	22.467	0.011	0.011	0.000	0.000	0.000	0.000
441	A	447	GLN	0	-0.005	-0.014	23.508	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	448	ASP	-1	-0.764	-0.856	25.808	-0.054	-0.054	0.000	0.000	0.000	0.000
443	A	449	PHE	0	-0.078	-0.037	19.959	0.014	0.014	0.000	0.000	0.000	0.000
444	A	450	GLU	-1	-0.835	-0.905	22.179	0.007	0.007	0.000	0.000	0.000	0.000
445	A	451	PRO	0	-0.075	-0.020	20.023	-0.018	-0.018	0.000	0.000	0.000	0.000
446	A	452	VAL	0	-0.031	-0.018	19.244	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	453	GLN	0	-0.056	-0.035	20.131	0.000	0.000	0.000	0.000	0.000	0.000
448	A	454	THR	0	-0.025	0.007	22.753	0.004	0.004	0.000	0.000	0.000	0.000
449	A	455	LEU	0	-0.001	-0.005	18.848	-0.013	-0.013	0.000	0.000	0.000	0.000
450	A	456	LEU	0	0.016	0.015	22.924	0.007	0.007	0.000	0.000	0.000	0.000
451	A	457	LEU	0	-0.013	0.005	22.868	-0.010	-0.010	0.000	0.000	0.000	0.000
452	A	458	SER	0	0.017	0.019	25.608	0.014	0.014	0.000	0.000	0.000	0.000
453	A	459	SER	0	0.012	-0.002	28.538	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	460	LYS	1	0.835	0.904	31.047	0.100	0.100	0.000	0.000	0.000	0.000
455	A	461	LYS	1	0.918	0.950	33.065	0.123	0.123	0.000	0.000	0.000	0.000
456	A	462	GLY	0	0.033	0.011	33.437	0.008	0.008	0.000	0.000	0.000	0.000
457	A	463	ASN	0	0.007	0.012	31.370	-0.014	-0.014	0.000	0.000	0.000	0.000
458	A	464	ARG	1	0.877	0.931	25.274	0.236	0.236	0.000	0.000	0.000	0.000
459	A	465	PHE	0	0.018	-0.006	26.641	-0.011	-0.011	0.000	0.000	0.000	0.000
460	A	466	VAL	0	-0.014	-0.004	21.520	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	467	TYR	0	-0.028	-0.033	24.845	0.003	0.003	0.000	0.000	0.000	0.000
462	A	468	ALA	0	0.011	-0.002	22.968	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	469	GLY	0	0.039	0.023	24.658	0.007	0.007	0.000	0.000	0.000	0.000
464	A	470	SER	0	0.010	0.008	24.506	0.001	0.001	0.000	0.000	0.000	0.000
465	A	471	ASN	0	0.006	-0.010	25.994	0.004	0.004	0.000	0.000	0.000	0.000
466	A	472	SER	0	0.000	-0.023	28.250	0.002	0.002	0.000	0.000	0.000	0.000
467	A	473	GLY	0	0.029	0.008	29.157	0.001	0.001	0.000	0.000	0.000	0.000
468	A	474	VAL	0	-0.036	-0.013	28.426	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	475	VAL	0	-0.031	-0.014	25.506	0.001	0.001	0.000	0.000	0.000	0.000
470	A	476	GLN	0	-0.007	-0.015	27.057	0.004	0.004	0.000	0.000	0.000	0.000
471	A	477	ALA	0	0.010	0.004	23.733	0.002	0.002	0.000	0.000	0.000	0.000
472	A	478	PRO	0	0.015	0.014	25.422	0.003	0.003	0.000	0.000	0.000	0.000
473	A	479	LEU	0	-0.035	-0.008	22.727	-0.017	-0.017	0.000	0.000	0.000	0.000
474	A	480	ALA	0	0.031	0.005	21.721	-0.048	-0.048	0.000	0.000	0.000	0.000
475	A	481	PHE	0	0.012	0.010	21.223	0.039	0.039	0.000	0.000	0.000	0.000
476	A	482	CYS	0	-0.072	-0.020	23.691	0.037	0.037	0.000	0.000	0.000	0.000
477	A	483	GLY	0	0.061	0.035	26.044	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	484	LYS	1	0.733	0.858	24.965	0.245	0.245	0.000	0.000	0.000	0.000
479	A	485	HIS	0	-0.026	-0.015	21.407	0.007	0.007	0.000	0.000	0.000	0.000
480	A	486	GLY	0	0.023	0.005	26.310	0.011	0.011	0.000	0.000	0.000	0.000
481	A	487	THR	0	-0.048	-0.051	28.378	0.009	0.009	0.000	0.000	0.000	0.000
482	A	488	CYS	0	-0.016	0.011	28.213	-0.014	-0.014	0.000	0.000	0.000	0.000
483	A	489	GLU	-1	-0.712	-0.840	26.374	-0.262	-0.262	0.000	0.000	0.000	0.000
484	A	490	ASP	-1	-0.902	-0.953	23.800	-0.382	-0.382	0.000	0.000	0.000	0.000
485	A	491	CYS	0	-0.124	-0.023	23.126	-0.048	-0.048	0.000	0.000	0.000	0.000
486	A	492	VAL	0	-0.008	0.009	23.283	-0.026	-0.026	0.000	0.000	0.000	0.000
487	A	493	LEU	0	-0.026	-0.025	20.293	-0.049	-0.049	0.000	0.000	0.000	0.000
488	A	494	ALA	0	-0.040	-0.018	18.868	-0.078	-0.078	0.000	0.000	0.000	0.000
489	A	495	ARG	1	0.842	0.916	13.853	0.800	0.800	0.000	0.000	0.000	0.000
490	A	496	ASP	-1	-0.747	-0.868	17.795	-0.511	-0.511	0.000	0.000	0.000	0.000
491	A	497	PRO	0	0.042	0.010	18.783	0.041	0.041	0.000	0.000	0.000	0.000
492	A	498	TYR	0	-0.012	-0.051	20.479	0.029	0.029	0.000	0.000	0.000	0.000
493	A	500	ALA	0	0.073	0.034	25.215	-0.020	-0.020	0.000	0.000	0.000	0.000
494	A	501	TRP	0	0.024	0.013	27.957	0.009	0.009	0.000	0.000	0.000	0.000
495	A	502	SER	0	0.041	0.012	30.531	0.006	0.006	0.000	0.000	0.000	0.000
496	A	503	PRO	0	-0.003	-0.008	33.994	0.007	0.007	0.000	0.000	0.000	0.000
497	A	504	PRO	0	-0.027	-0.013	36.494	0.005	0.005	0.000	0.000	0.000	0.000
498	A	505	THR	0	0.008	0.005	35.968	0.006	0.006	0.000	0.000	0.000	0.000
499	A	506	ALA	0	-0.044	-0.007	35.855	0.000	0.000	0.000	0.000	0.000	0.000
500	A	507	THR	0	0.054	0.039	32.920	0.000	0.000	0.000	0.000	0.000	0.000
501	A	509	VAL	0	-0.012	-0.011	29.860	0.008	0.008	0.000	0.000	0.000	0.000
502	A	510	ALA	0	0.028	0.003	28.093	-0.021	-0.021	0.000	0.000	0.000	0.000
503	A	511	LEU	0	0.038	-0.007	26.725	0.020	0.020	0.000	0.000	0.000	0.000
504	A	512	HIS	0	-0.125	-0.080	27.314	0.016	0.016	0.000	0.000	0.000	0.000
505	A	513	GLN	0	-0.052	-0.035	31.151	0.002	0.002	0.000	0.000	0.000	0.000
506	A	514	THR	0	-0.012	0.029	32.631	0.009	0.009	0.000	0.000	0.000	0.000
507	A	515	GLU	-1	-0.881	-0.946	34.620	-0.142	-0.142	0.000	0.000	0.000	0.000
508	A	516	SER	0	-0.051	-0.032	34.850	0.006	0.006	0.000	0.000	0.000	0.000
509	A	517	PRO	0	-0.014	-0.008	36.615	0.000	0.000	0.000	0.000	0.000	0.000
510	A	518	SER	0	0.049	0.021	35.028	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	519	ARG	1	0.928	0.946	34.260	0.127	0.127	0.000	0.000	0.000	0.000
512	A	520	GLY	0	-0.004	-0.001	35.808	0.003	0.003	0.000	0.000	0.000	0.000
513	A	521	LEU	0	-0.035	0.004	31.266	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	522	ILE	0	-0.013	-0.009	28.781	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	523	GLN	0	0.012	-0.007	24.184	0.002	0.002	0.000	0.000	0.000	0.000
516	A	524	GLU	-1	-0.805	-0.874	23.151	-0.363	-0.363	0.000	0.000	0.000	0.000
517	A	525	MET	0	-0.006	0.020	18.403	-0.027	-0.027	0.000	0.000	0.000	0.000
518	A	526	SER	0	-0.075	-0.065	18.361	-0.077	-0.077	0.000	0.000	0.000	0.000
519	A	527	GLY	0	0.024	-0.013	18.779	-0.059	-0.059	0.000	0.000	0.000	0.000
520	A	528	ASP	-1	-0.788	-0.864	20.442	-0.312	-0.312	0.000	0.000	0.000	0.000
521	A	529	ALA	0	0.033	0.001	23.331	0.025	0.025	0.000	0.000	0.000	0.000
522	A	530	SER	0	-0.117	-0.087	25.824	0.029	0.029	0.000	0.000	0.000	0.000
523	A	531	VAL	0	0.027	0.021	27.294	0.018	0.018	0.000	0.000	0.000	0.000
524	A	533	PRO	0	0.006	0.006	31.414	0.006	0.006	0.000	0.000	0.000	0.000
525	A	534	ASP	-1	-0.826	-0.904	33.817	-0.165	-0.165	0.000	0.000	0.000	0.000
526	A	535	LYS	1	0.787	0.888	28.684	0.228	0.228	0.000	0.000	0.000	0.000
527	A	536	SER	0	0.033	-0.001	31.477	0.014	0.014	0.000	0.000	0.000	0.000
528	A	537	LYS	1	0.786	0.872	31.940	0.159	0.159	0.000	0.000	0.000	0.000
529	A	538	GLY	0	0.054	0.047	31.297	0.007	0.007	0.000	0.000	0.000	0.000
530	A	539	SER	0	-0.041	-0.020	32.212	0.012	0.012	0.000	0.000	0.000	0.000
531	A	540	TYR	0	0.038	0.006	34.386	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	541	ARG	1	0.912	0.962	35.243	0.118	0.118	0.000	0.000	0.000	0.000
533	A	542	GLN	0	0.015	0.020	39.685	0.001	0.001	0.000	0.000	0.000	0.000
534	A	543	HIS	0	-0.031	-0.034	37.884	0.004	0.004	0.000	0.000	0.000	0.000
535	A	544	PHE	0	0.094	0.048	43.276	0.001	0.001	0.000	0.000	0.000	0.000
536	A	545	PHE	0	0.016	0.023	40.348	0.003	0.003	0.000	0.000	0.000	0.000
537	A	546	LYS	1	0.938	0.970	45.985	0.040	0.040	0.000	0.000	0.000	0.000
538	A	547	HIS	0	0.056	0.019	46.982	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	548	GLY	0	-0.044	-0.019	47.131	0.002	0.002	0.000	0.000	0.000	0.000
540	A	549	GLY	0	-0.015	0.008	45.246	0.002	0.002	0.000	0.000	0.000	0.000
541	A	550	THR	0	-0.034	-0.038	39.194	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	551	ALA	0	0.001	0.001	39.142	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	552	GLU	-1	-0.795	-0.878	33.827	-0.098	-0.098	0.000	0.000	0.000	0.000
544	A	553	LEU	0	-0.013	0.006	33.744	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	554	LYS	1	0.887	0.911	31.655	0.087	0.087	0.000	0.000	0.000	0.000
546	A	555	CYS	0	-0.028	0.010	27.918	-0.012	-0.012	0.000	0.000	0.000	0.000
547	A	556	SER	0	0.003	-0.010	25.285	0.009	0.009	0.000	0.000	0.000	0.000
548	A	557	GLN	0	0.026	0.002	20.659	0.009	0.009	0.000	0.000	0.000	0.000
549	A	558	LYS	1	0.829	0.893	20.757	0.294	0.294	0.000	0.000	0.000	0.000
550	A	559	SER	0	-0.002	-0.011	17.407	-0.040	-0.040	0.000	0.000	0.000	0.000
551	A	560	ASN	0	-0.022	-0.026	13.925	0.104	0.104	0.000	0.000	0.000	0.000
552	A	561	LEU	0	-0.007	0.007	10.597	-0.025	-0.025	0.000	0.000	0.000	0.000
553	A	562	ALA	0	-0.007	0.010	14.378	-0.007	-0.007	0.000	0.000	0.000	0.000
554	A	563	ARG	1	0.852	0.925	17.922	0.307	0.307	0.000	0.000	0.000	0.000
555	A	564	VAL	0	0.037	0.003	19.338	0.016	0.016	0.000	0.000	0.000	0.000
556	A	565	PHE	0	-0.080	-0.041	22.838	0.016	0.016	0.000	0.000	0.000	0.000
557	A	566	TRP	0	0.054	0.023	25.563	0.000	0.000	0.000	0.000	0.000	0.000
558	A	567	LYS	1	0.835	0.909	29.404	0.145	0.145	0.000	0.000	0.000	0.000
559	A	568	PHE	0	0.038	0.026	32.336	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	569	GLN	0	0.035	0.024	36.042	0.002	0.002	0.000	0.000	0.000	0.000
561	A	570	ASN	0	0.020	0.011	36.191	-0.003	-0.003	0.000	0.000	0.000	0.000
562	A	571	GLY	0	0.040	0.047	34.450	-0.008	-0.008	0.000	0.000	0.000	0.000
563	A	572	VAL	0	-0.032	-0.029	27.822	-0.005	-0.005	0.000	0.000	0.000	0.000
564	A	573	LEU	0	0.000	0.010	31.153	0.008	0.008	0.000	0.000	0.000	0.000
565	A	574	LYS	1	0.891	0.927	29.655	0.087	0.087	0.000	0.000	0.000	0.000
566	A	575	ALA	0	0.017	0.005	29.027	0.006	0.006	0.000	0.000	0.000	0.000
567	A	576	GLU	-1	-0.854	-0.927	29.124	-0.057	-0.057	0.000	0.000	0.000	0.000
568	A	577	SER	0	-0.028	-0.006	31.134	0.005	0.005	0.000	0.000	0.000	0.000
569	A	578	PRO	0	0.013	-0.005	34.611	0.002	0.002	0.000	0.000	0.000	0.000
570	A	579	LYS	1	0.796	0.885	36.960	0.051	0.051	0.000	0.000	0.000	0.000
571	A	580	TYR	0	0.013	-0.005	33.212	-0.004	-0.004	0.000	0.000	0.000	0.000
572	A	581	GLY	0	0.086	0.040	31.461	0.007	0.007	0.000	0.000	0.000	0.000
573	A	582	LEU	0	-0.013	-0.010	25.710	-0.010	-0.010	0.000	0.000	0.000	0.000
574	A	583	MET	0	0.051	0.038	27.477	0.001	0.001	0.000	0.000	0.000	0.000
575	A	584	GLY	0	0.013	-0.010	25.728	-0.012	-0.012	0.000	0.000	0.000	0.000
576	A	585	ARG	1	0.920	0.961	18.163	0.173	0.173	0.000	0.000	0.000	0.000
577	A	586	LYS	1	0.893	0.948	23.650	0.128	0.128	0.000	0.000	0.000	0.000
578	A	587	ASN	0	-0.020	-0.014	26.011	-0.013	-0.013	0.000	0.000	0.000	0.000
579	A	588	LEU	0	0.008	0.023	29.812	0.007	0.007	0.000	0.000	0.000	0.000
580	A	589	LEU	0	-0.025	-0.017	31.508	0.002	0.002	0.000	0.000	0.000	0.000
581	A	590	ILE	0	0.025	0.007	34.318	0.000	0.000	0.000	0.000	0.000	0.000
582	A	591	PHE	0	-0.003	0.007	34.533	0.001	0.001	0.000	0.000	0.000	0.000
583	A	592	ASN	0	0.017	0.019	39.599	0.003	0.003	0.000	0.000	0.000	0.000
584	A	593	LEU	0	-0.056	-0.009	41.010	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	594	SER	0	0.025	0.006	44.006	0.004	0.004	0.000	0.000	0.000	0.000
586	A	595	GLU	-1	-0.794	-0.936	45.583	-0.049	-0.049	0.000	0.000	0.000	0.000
587	A	596	GLY	0	-0.013	0.010	45.319	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	597	ASP	-1	-0.834	-0.886	40.960	-0.060	-0.060	0.000	0.000	0.000	0.000
589	A	598	SER	0	0.045	0.003	41.618	-0.005	-0.005	0.000	0.000	0.000	0.000
590	A	599	GLY	0	0.012	0.005	42.138	0.000	0.000	0.000	0.000	0.000	0.000
591	A	600	VAL	0	-0.058	-0.032	37.805	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	601	TYR	0	-0.004	-0.017	34.856	-0.005	-0.005	0.000	0.000	0.000	0.000
593	A	602	GLN	0	-0.019	-0.026	32.549	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	604	LEU	0	-0.007	-0.010	27.289	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	605	SER	0	0.042	0.017	22.223	0.003	0.003	0.000	0.000	0.000	0.000
596	A	606	GLU	-1	-0.823	-0.875	18.821	-0.407	-0.407	0.000	0.000	0.000	0.000
597	A	607	GLU	-1	-0.722	-0.815	16.519	-0.694	-0.694	0.000	0.000	0.000	0.000
598	A	608	ARG	1	0.746	0.864	13.023	0.723	0.723	0.000	0.000	0.000	0.000
599	A	609	VAL	0	0.003	0.006	15.226	-0.110	-0.110	0.000	0.000	0.000	0.000
600	A	610	LYS	1	0.858	0.935	14.333	0.757	0.757	0.000	0.000	0.000	0.000
601	A	611	ASN	0	0.001	-0.008	15.921	-0.036	-0.036	0.000	0.000	0.000	0.000
602	A	612	LYS	1	0.862	0.940	18.593	0.386	0.386	0.000	0.000	0.000	0.000
603	A	613	THR	0	0.007	0.000	18.719	-0.052	-0.052	0.000	0.000	0.000	0.000
604	A	614	VAL	0	0.017	0.011	20.480	0.039	0.039	0.000	0.000	0.000	0.000
605	A	615	PHE	0	-0.011	-0.014	22.285	-0.016	-0.016	0.000	0.000	0.000	0.000
606	A	616	GLN	0	0.011	0.014	24.686	0.030	0.030	0.000	0.000	0.000	0.000
607	A	617	VAL	0	-0.016	-0.010	26.986	0.006	0.006	0.000	0.000	0.000	0.000
608	A	618	VAL	0	0.005	0.009	25.514	-0.002	-0.002	0.000	0.000	0.000	0.000
609	A	619	ALA	0	-0.024	-0.023	28.815	0.008	0.008	0.000	0.000	0.000	0.000
610	A	620	LYS	1	0.872	0.945	32.054	0.132	0.132	0.000	0.000	0.000	0.000
611	A	621	HIS	0	0.002	0.006	32.993	0.010	0.010	0.000	0.000	0.000	0.000
612	A	622	VAL	0	0.015	0.004	37.586	0.001	0.001	0.000	0.000	0.000	0.000
613	A	623	LEU	0	-0.032	-0.019	39.721	0.002	0.002	0.000	0.000	0.000	0.000
614	A	624	GLU	-1	-0.838	-0.882	41.934	-0.060	-0.060	0.000	0.000	0.000	0.000
615	A	625	VAL	0	-0.054	-0.014	45.378	0.000	0.000	0.000	0.000	0.000	0.000
616	A	626	LYS	1	0.879	0.917	46.791	0.052	0.052	0.000	0.000	0.000	0.000
617	A	627	VAL	0	0.023	0.022	50.517	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)