FMO DATABASE

FMODB ID: Z6Z2N

Calculation Name: 4BP8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BP8

Chain ID: A

ChEMBL ID:

UniProt ID: O76728

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	712
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17492009.186318
FMO2-HF: Nuclear repulsion	17208014.489001
FMO2-HF: Total energy	-283994.697317
FMO2-MP2: Total energy	-284816.685191

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:THR)

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

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.
-1.929	-0.022000000000001	0.001	-0.886	-1.022	0.001

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

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 : -0.020

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	ARG	1	0.927	0.970	3.627	-0.444	1.463	0.001	-0.886	-1.022	0.001
4	A	6	GLY	0	0.009	0.005	5.450	0.303	0.303	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.011	-0.013	9.219	-0.127	-0.127	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.008	0.001	9.163	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.004	0.012	13.133	0.014	0.014	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.012	-0.006	16.844	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	11	HIS	0	-0.068	-0.032	17.322	0.025	0.025	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.890	0.930	20.855	0.035	0.035	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.029	0.002	24.554	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.059	0.021	26.977	0.006	0.006	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.926	-0.971	29.016	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.032	0.018	29.930	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.013	-0.006	32.785	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.002	-0.011	31.593	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.013	-0.003	37.462	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.950	0.968	41.229	0.019	0.019	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.008	-0.009	40.334	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.969	-0.994	43.751	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.013	0.000	45.705	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.865	-0.917	40.597	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.902	-0.944	44.894	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.802	0.881	37.708	0.024	0.024	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.051	0.029	43.291	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.025	-0.017	45.741	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	ASN	0	-0.073	-0.041	46.950	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.019	0.031	44.005	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	31	MET	0	-0.100	-0.060	38.299	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.887	-0.916	43.839	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.022	-0.029	43.484	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	PRO	0	-0.005	0.011	39.955	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.883	0.944	36.260	0.039	0.039	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.941	0.976	34.544	0.038	0.038	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.859	0.917	28.572	0.058	0.058	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.004	0.011	25.720	0.004	0.004	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.808	-0.924	24.747	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.004	0.007	21.461	0.007	0.007	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.021	0.009	18.457	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.013	-0.009	22.751	0.009	0.009	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.006	-0.015	20.402	0.011	0.011	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.003	0.018	19.944	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.781	0.892	24.622	0.023	0.023	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.743	-0.865	27.996	0.006	0.006	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.845	-0.914	30.554	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.051	-0.037	33.727	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.792	0.902	30.193	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.016	-0.020	30.604	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.825	-0.913	27.542	0.008	0.008	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.023	-0.004	27.645	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.951	-0.965	24.129	0.004	0.004	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.032	-0.011	22.905	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.007	-0.001	23.133	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.016	0.000	21.331	0.012	0.012	0.000	0.000	0.000	0.000
55	A	57	HIS	0	0.021	0.005	15.980	0.015	0.015	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.000	-0.008	18.458	0.008	0.008	0.000	0.000	0.000	0.000
57	A	59	HIS	0	-0.036	-0.025	19.994	0.018	0.018	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.002	0.017	14.543	0.026	0.026	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.829	-0.903	15.071	0.043	0.043	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.938	0.983	16.636	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.899	-0.951	15.113	0.225	0.225	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.075	-0.046	8.291	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	TYR	0	0.036	-0.004	13.210	0.033	0.033	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.900	-0.968	15.633	0.174	0.174	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.891	0.949	9.354	-0.772	-0.772	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.893	0.947	6.821	-0.587	-0.587	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.002	0.009	12.850	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.009	0.002	14.775	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.875	-0.940	14.886	0.187	0.187	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.020	-0.008	17.143	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.922	0.965	19.534	-0.186	-0.186	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.842	-0.918	22.006	0.114	0.114	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.060	-0.023	22.651	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.004	-0.002	23.722	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.859	-0.930	25.494	0.062	0.062	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.011	0.010	27.897	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.004	-0.002	26.260	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.018	-0.022	29.657	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.029	-0.017	31.518	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.788	-0.888	32.142	0.043	0.043	0.000	0.000	0.000	0.000
81	A	83	HIS	0	-0.028	-0.018	31.024	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.023	0.002	35.427	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.059	-0.025	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.006	-0.009	36.068	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.117	-0.064	40.752	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.908	-0.947	42.716	0.025	0.025	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.949	-0.984	44.542	0.030	0.030	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.067	-0.020	47.299	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.800	-0.889	50.196	0.016	0.016	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.039	-0.002	52.272	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.002	-0.002	54.534	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.021	-0.010	55.503	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.041	0.013	57.714	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.026	-0.003	60.085	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.062	0.029	63.501	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	TYR	0	0.014	-0.015	65.623	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.825	-0.895	68.324	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.937	0.968	72.058	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.014	0.005	68.622	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.020	0.018	65.471	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.028	0.022	62.805	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	TYR	0	-0.024	-0.042	59.184	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.013	0.007	54.162	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.852	0.889	55.413	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.871	-0.923	50.486	0.017	0.017	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.030	-0.008	52.005	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.980	0.989	45.999	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.003	0.001	48.006	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.047	-0.019	49.288	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.032	0.019	47.877	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.035	-0.006	49.023	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.985	1.008	51.944	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.003	-0.005	54.046	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	HIS	1	0.751	0.849	56.900	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.001	-0.001	59.999	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.876	0.923	62.618	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.038	0.057	65.747	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.030	0.004	68.143	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.001	-0.018	70.871	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.041	-0.013	71.203	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.911	0.972	70.075	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.023	0.003	64.763	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.036	-0.010	62.473	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.027	-0.017	61.240	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.969	-0.964	59.488	0.016	0.016	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.008	-0.008	62.473	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.975	-0.988	65.978	0.011	0.011	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.912	-0.958	68.567	0.010	0.010	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.820	-0.869	62.082	0.013	0.013	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.880	-0.942	66.775	0.010	0.010	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.018	-0.032	61.775	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.053	-0.012	63.815	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.018	-0.030	60.027	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.833	-0.906	57.612	0.016	0.016	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.813	-0.903	54.352	0.013	0.013	0.000	0.000	0.000	0.000
136	A	138	ASN	0	0.024	-0.006	53.228	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.953	0.982	55.779	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.100	-0.042	57.838	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.012	-0.013	53.192	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.920	-0.938	54.415	0.019	0.019	0.000	0.000	0.000	0.000
141	A	143	GLY	0	-0.037	-0.017	54.577	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.888	0.947	53.913	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.020	-0.003	49.207	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.037	0.035	47.742	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	CYS	0	-0.056	-0.029	50.718	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.023	0.024	50.029	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.001	0.001	53.056	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.006	0.010	54.863	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	CYS	0	-0.070	-0.033	56.571	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.014	-0.010	59.193	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.007	-0.018	61.599	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.008	0.010	64.764	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.017	0.019	67.992	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.003	-0.026	69.961	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.056	-0.018	72.459	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.870	-0.936	74.625	0.006	0.006	0.000	0.000	0.000	0.000
157	A	159	HIS	1	0.704	0.851	68.664	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.056	0.032	71.906	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.018	0.023	72.229	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.024	-0.024	65.687	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.048	0.038	66.504	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.016	-0.014	60.978	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.019	-0.013	59.646	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.024	-0.018	57.028	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.697	-0.845	53.414	0.010	0.010	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.064	-0.069	54.495	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	CYS	0	-0.066	-0.040	53.710	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.027	0.029	50.157	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.923	-0.966	50.157	0.008	0.008	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.998	-0.998	49.772	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.045	-0.013	53.666	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	TYR	0	-0.030	0.000	53.426	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.034	0.022	59.245	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.029	-0.024	62.224	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.863	0.910	64.278	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	178	PHE	0	0.063	0.018	66.340	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.018	-0.011	65.484	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.874	0.928	63.390	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.844	-0.904	69.442	0.010	0.010	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.024	0.007	71.599	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.031	-0.012	72.970	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.023	-0.003	72.856	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.802	-0.877	72.351	0.006	0.006	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.861	0.933	63.976	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.003	0.019	66.668	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.860	-0.953	64.273	0.008	0.008	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.051	0.012	61.995	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.056	-0.041	61.749	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	ASN	0	0.042	-0.006	57.631	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.051	0.040	57.437	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.079	-0.018	59.096	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.037	0.005	60.931	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.038	-0.010	64.451	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.016	-0.035	66.731	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.044	0.015	70.115	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.064	-0.045	73.424	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.002	-0.011	76.097	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.005	0.011	74.503	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.895	-0.941	75.561	0.004	0.004	0.000	0.000	0.000	0.000
200	A	202	CYS	0	-0.048	-0.006	74.770	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	PHE	0	-0.011	-0.003	67.880	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	PHE	0	0.003	-0.013	68.317	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.034	-0.060	64.971	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.027	0.025	61.090	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.033	0.032	62.678	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.831	0.908	55.644	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.923	-0.953	60.346	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.013	0.017	58.188	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	SER	0	-0.023	-0.031	53.505	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.961	0.982	49.769	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.850	0.926	55.230	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.789	-0.887	56.996	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	ASN	0	0.011	-0.005	59.511	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.945	0.968	62.741	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.001	0.004	65.257	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	TRP	0	0.000	-0.014	66.906	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.882	0.923	69.843	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	220	HIS	1	0.768	0.885	71.328	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.057	-0.036	73.043	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.032	-0.023	72.745	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.024	-0.026	76.226	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.004	0.003	77.143	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.032	0.013	75.696	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.061	0.027	67.347	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.051	-0.029	73.157	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.984	-0.988	74.955	0.003	0.003	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.737	-0.813	71.658	0.004	0.004	0.000	0.000	0.000	0.000
228	A	230	VAL	0	-0.014	-0.009	74.579	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	CYS	0	-0.038	-0.013	69.768	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.088	-0.057	71.188	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	TYR	0	-0.036	-0.071	65.528	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	THR	0	0.022	0.007	66.792	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.761	-0.843	63.460	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.825	-0.909	63.241	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.879	-0.932	60.535	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.026	-0.014	57.177	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	LEU	0	-0.008	-0.007	54.806	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.073	-0.036	56.590	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	SER	0	0.043	0.033	56.110	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.068	-0.032	58.868	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.016	0.004	60.385	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.003	-0.003	62.003	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.026	0.018	63.644	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.830	0.922	65.445	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	247	SER	0	0.015	0.001	67.455	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.100	0.045	68.773	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.815	-0.907	69.536	0.002	0.002	0.000	0.000	0.000	0.000
248	A	250	GLY	0	-0.038	-0.020	72.004	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.901	0.945	73.107	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	252	THR	0	-0.017	-0.006	72.467	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.022	0.001	69.041	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ILE	0	0.013	-0.003	66.328	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	ILE	0	0.011	0.000	66.729	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	CYS	0	-0.015	-0.008	62.235	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	SER	0	0.052	0.060	62.298	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.048	-0.036	57.647	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	SER	0	0.076	0.048	56.366	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.002	-0.012	51.746	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.933	-0.977	53.702	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.053	-0.010	56.069	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	SER	0	0.035	0.018	59.575	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.799	-0.884	61.893	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.019	-0.009	65.301	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	HIS	0	0.016	-0.006	67.409	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.023	-0.004	70.205	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.013	0.017	72.768	0.000	0.000	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.833	-0.920	74.679	0.001	0.001	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.016	-0.001	72.604	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.841	0.912	77.211	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	272	LYS	1	0.895	0.955	80.376	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.040	0.035	80.985	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	VAL	0	0.016	-0.009	78.382	0.000	0.000	0.000	0.000	0.000	0.000
273	A	275	LYS	1	0.957	0.969	79.430	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	276	HIS	0	-0.005	0.022	79.235	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	ASN	0	0.066	0.016	77.038	0.000	0.000	0.000	0.000	0.000	0.000
276	A	278	THR	0	0.004	0.005	76.884	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.007	0.002	71.504	0.000	0.000	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.913	-0.949	74.988	0.000	0.000	0.000	0.000	0.000	0.000
279	A	281	MET	0	0.013	0.027	70.598	0.000	0.000	0.000	0.000	0.000	0.000
280	A	282	VAL	0	-0.008	0.002	69.602	0.000	0.000	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.835	0.905	67.287	0.004	0.004	0.000	0.000	0.000	0.000
282	A	284	PRO	0	0.018	0.024	68.663	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	ARG	1	0.794	0.878	63.990	0.002	0.002	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.828	-0.903	64.563	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.946	0.968	57.343	0.008	0.008	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.023	0.021	58.340	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	VAL	0	-0.066	-0.021	59.379	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.980	0.980	53.754	0.005	0.005	0.000	0.000	0.000	0.000
289	A	291	TYR	0	-0.055	-0.080	60.269	0.000	0.000	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.055	0.038	59.790	0.000	0.000	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.014	-0.017	62.869	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	GLU	-1	-0.847	-0.916	64.268	0.002	0.002	0.000	0.000	0.000	0.000
293	A	295	MET	0	-0.061	-0.029	67.317	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	HIS	0	-0.044	-0.015	70.885	0.000	0.000	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.004	0.016	72.641	0.000	0.000	0.000	0.000	0.000	0.000
296	A	298	THR	0	-0.037	-0.036	74.762	0.000	0.000	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.874	-0.956	77.290	0.000	0.000	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.032	0.013	74.184	0.000	0.000	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.023	0.006	70.643	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	ILE	0	-0.005	0.000	65.402	0.000	0.000	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.000	-0.014	65.593	0.000	0.000	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.003	0.036	58.425	0.000	0.000	0.000	0.000	0.000	0.000
303	A	305	THR	0	-0.026	-0.041	61.789	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	ASN	0	0.107	0.048	56.870	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	LYS	1	0.848	0.938	60.442	0.004	0.004	0.000	0.000	0.000	0.000
306	A	308	ASP	-1	-0.871	-0.956	63.470	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	309	LYS	1	0.961	0.977	59.732	0.009	0.009	0.000	0.000	0.000	0.000
308	A	310	CYS	0	-0.007	0.042	59.534	0.000	0.000	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.048	0.026	54.405	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.023	-0.012	53.611	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	GLY	0	-0.005	-0.001	55.835	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.838	0.910	59.003	0.005	0.005	0.000	0.000	0.000	0.000
313	A	315	VAL	0	0.008	-0.004	62.497	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	VAL	0	-0.004	-0.007	64.971	0.000	0.000	0.000	0.000	0.000	0.000
315	A	317	LEU	0	0.036	0.024	68.326	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.026	-0.017	71.506	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.989	0.995	73.916	0.002	0.002	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.864	0.911	76.016	0.000	0.000	0.000	0.000	0.000	0.000
319	A	321	SER	0	-0.063	-0.032	77.240	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	ALA	0	-0.007	-0.009	78.436	0.000	0.000	0.000	0.000	0.000	0.000
321	A	323	PRO	0	0.041	0.043	73.508	0.000	0.000	0.000	0.000	0.000	0.000
322	A	324	THR	0	-0.008	-0.010	72.859	0.000	0.000	0.000	0.000	0.000	0.000
323	A	325	ASP	-1	-0.924	-0.933	73.325	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	326	TRP	0	-0.065	-0.062	65.847	0.000	0.000	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.011	0.003	71.019	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	THR	0	-0.027	-0.005	73.094	0.000	0.000	0.000	0.000	0.000	0.000
327	A	329	VAL	0	-0.019	-0.010	67.008	0.000	0.000	0.000	0.000	0.000	0.000
328	A	330	LEU	0	-0.025	0.009	67.883	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	ILE	0	0.003	-0.005	62.481	0.000	0.000	0.000	0.000	0.000	0.000
330	A	332	PRO	0	0.015	-0.008	64.503	0.000	0.000	0.000	0.000	0.000	0.000
331	A	333	HIS	0	0.033	0.026	57.611	0.000	0.000	0.000	0.000	0.000	0.000
332	A	334	ASP	-1	-0.815	-0.913	57.708	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	335	ASP	-1	-0.900	-0.950	54.883	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.833	0.917	53.204	0.009	0.009	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.039	-0.023	53.143	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	THR	0	-0.036	-0.007	51.418	0.000	0.000	0.000	0.000	0.000	0.000
337	A	339	ILE	0	-0.010	-0.004	54.078	0.001	0.001	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.873	-0.964	51.858	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.979	-0.992	55.171	0.001	0.001	0.000	0.000	0.000	0.000
340	A	342	VAL	0	0.008	0.003	58.174	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	ALA	0	0.031	0.028	61.543	0.000	0.000	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.038	-0.017	63.325	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	PHE	0	-0.020	-0.016	63.835	0.000	0.000	0.000	0.000	0.000	0.000
344	A	346	ALA	0	-0.011	-0.005	69.217	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.949	0.973	71.685	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	348	PHE	0	-0.017	-0.029	64.909	0.000	0.000	0.000	0.000	0.000	0.000
347	A	349	ALA	0	0.025	0.026	65.734	0.000	0.000	0.000	0.000	0.000	0.000
348	A	350	VAL	0	-0.036	-0.028	60.017	0.000	0.000	0.000	0.000	0.000	0.000
349	A	351	LEU	0	-0.013	0.001	59.468	0.000	0.000	0.000	0.000	0.000	0.000
350	A	352	SER	0	0.044	0.008	54.728	0.000	0.000	0.000	0.000	0.000	0.000
351	A	353	GLY	0	0.038	0.021	52.929	0.000	0.000	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.827	0.920	45.126	0.002	0.002	0.000	0.000	0.000	0.000
353	A	355	ARG	1	0.900	0.942	50.613	0.003	0.003	0.000	0.000	0.000	0.000
354	A	356	ASP	-1	-0.930	-0.968	48.161	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.066	0.019	45.421	0.000	0.000	0.000	0.000	0.000	0.000
356	A	358	LEU	0	-0.094	-0.031	44.944	0.001	0.001	0.000	0.000	0.000	0.000
357	A	359	THR	0	0.055	0.046	47.559	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	360	ARG	1	0.831	0.917	49.565	0.002	0.002	0.000	0.000	0.000	0.000
359	A	361	VAL	0	0.033	0.016	53.257	0.000	0.000	0.000	0.000	0.000	0.000
360	A	362	TRP	0	-0.025	-0.009	54.665	0.000	0.000	0.000	0.000	0.000	0.000
361	A	363	THR	0	-0.009	0.003	59.996	0.000	0.000	0.000	0.000	0.000	0.000
362	A	364	VAL	0	0.011	0.000	63.502	0.000	0.000	0.000	0.000	0.000	0.000
363	A	365	ARG	1	1.017	0.975	66.831	0.000	0.000	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.003	0.010	70.261	0.000	0.000	0.000	0.000	0.000	0.000
365	A	367	GLY	0	0.029	0.016	73.915	0.000	0.000	0.000	0.000	0.000	0.000
366	A	368	PRO	0	-0.088	-0.060	76.204	0.000	0.000	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.862	-0.950	78.710	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	370	ASN	0	-0.064	-0.034	77.811	0.000	0.000	0.000	0.000	0.000	0.000
369	A	371	LEU	0	0.037	0.053	76.616	0.000	0.000	0.000	0.000	0.000	0.000
370	A	372	PHE	0	-0.028	-0.007	69.613	0.000	0.000	0.000	0.000	0.000	0.000
371	A	373	SER	0	0.005	0.002	71.785	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	SER	0	0.060	0.007	68.917	0.000	0.000	0.000	0.000	0.000	0.000
373	A	375	ALA	0	-0.055	-0.020	68.211	0.000	0.000	0.000	0.000	0.000	0.000
374	A	376	THR	0	-0.082	0.006	68.375	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	LEU	0	-0.031	-0.014	62.244	0.000	0.000	0.000	0.000	0.000	0.000
376	A	378	LYS	1	0.943	0.984	63.060	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	379	GLU	-1	-0.805	-0.905	55.314	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	380	LEU	0	-0.036	-0.014	57.528	0.000	0.000	0.000	0.000	0.000	0.000
379	A	381	HIS	0	0.015	0.012	55.979	0.000	0.000	0.000	0.000	0.000	0.000
380	A	382	PHE	0	-0.037	-0.038	52.117	0.001	0.001	0.000	0.000	0.000	0.000
381	A	383	ASP	-1	-0.862	-0.920	52.351	0.002	0.002	0.000	0.000	0.000	0.000
382	A	384	GLU	-1	-0.814	-0.877	46.626	0.006	0.006	0.000	0.000	0.000	0.000
383	A	385	PRO	0	-0.001	-0.002	45.152	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	386	VAL	0	-0.051	-0.036	41.946	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	387	PHE	0	0.014	0.012	45.298	0.001	0.001	0.000	0.000	0.000	0.000
386	A	388	THR	0	-0.004	-0.013	45.311	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	389	ALA	0	-0.019	-0.029	47.712	0.001	0.001	0.000	0.000	0.000	0.000
388	A	390	HIS	0	0.029	0.015	48.201	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	391	VAL	0	0.083	0.042	53.450	0.001	0.001	0.000	0.000	0.000	0.000
390	A	392	VAL	0	-0.051	-0.030	54.754	0.000	0.000	0.000	0.000	0.000	0.000
391	A	393	CYS	0	0.086	0.023	57.089	0.000	0.000	0.000	0.000	0.000	0.000
392	A	394	SER	0	-0.005	0.013	56.527	0.000	0.000	0.000	0.000	0.000	0.000
393	A	395	GLN	0	-0.014	-0.011	56.130	0.000	0.000	0.000	0.000	0.000	0.000
394	A	396	MET	0	-0.039	0.007	60.862	0.000	0.000	0.000	0.000	0.000	0.000
395	A	397	LYS	1	0.888	0.951	61.884	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	398	THR	0	-0.052	-0.021	66.497	0.000	0.000	0.000	0.000	0.000	0.000
397	A	399	TYR	0	0.103	0.043	69.051	0.000	0.000	0.000	0.000	0.000	0.000
398	A	400	ASP	-1	-0.914	-0.960	70.771	0.002	0.002	0.000	0.000	0.000	0.000
399	A	401	ALA	0	-0.006	0.014	68.177	0.000	0.000	0.000	0.000	0.000	0.000
400	A	402	SER	0	0.022	-0.014	69.712	0.000	0.000	0.000	0.000	0.000	0.000
401	A	403	LEU	0	-0.030	-0.003	65.075	0.000	0.000	0.000	0.000	0.000	0.000
402	A	404	LEU	0	0.022	0.005	60.949	0.000	0.000	0.000	0.000	0.000	0.000
403	A	405	ARG	1	0.784	0.868	58.192	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	406	LEU	0	-0.011	0.005	56.252	0.000	0.000	0.000	0.000	0.000	0.000
405	A	407	ARG	1	0.937	0.969	48.545	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	408	TYR	0	-0.010	-0.026	48.739	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	409	SER	0	0.010	0.009	45.385	0.001	0.001	0.000	0.000	0.000	0.000
408	A	410	SER	0	0.027	-0.001	44.678	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	411	MET	0	-0.002	0.005	37.042	0.001	0.001	0.000	0.000	0.000	0.000
410	A	412	THR	0	0.022	0.015	41.020	0.002	0.002	0.000	0.000	0.000	0.000
411	A	413	THR	0	-0.015	0.008	43.685	0.001	0.001	0.000	0.000	0.000	0.000
412	A	414	PRO	0	-0.008	-0.003	44.634	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	415	THR	0	-0.028	-0.027	46.197	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	416	VAL	0	0.014	0.011	48.582	0.001	0.001	0.000	0.000	0.000	0.000
415	A	417	TRP	0	-0.016	-0.024	49.984	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	418	TYR	0	-0.010	-0.019	54.660	0.000	0.000	0.000	0.000	0.000	0.000
417	A	419	ASP	-1	-0.804	-0.874	58.422	0.006	0.006	0.000	0.000	0.000	0.000
418	A	420	GLU	-1	-0.853	-0.951	60.100	0.003	0.003	0.000	0.000	0.000	0.000
419	A	421	ASP	-1	-0.871	-0.913	62.710	0.003	0.003	0.000	0.000	0.000	0.000
420	A	422	VAL	0	0.012	0.005	65.682	0.000	0.000	0.000	0.000	0.000	0.000
421	A	423	LEU	0	-0.083	-0.044	66.694	0.000	0.000	0.000	0.000	0.000	0.000
422	A	424	SER	0	-0.028	-0.031	68.141	0.000	0.000	0.000	0.000	0.000	0.000
423	A	425	GLY	0	0.007	0.009	64.045	0.000	0.000	0.000	0.000	0.000	0.000
424	A	426	GLU	-1	-0.972	-0.977	62.972	0.005	0.005	0.000	0.000	0.000	0.000
425	A	427	ARG	1	0.851	0.924	56.039	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	428	LYS	1	0.983	0.994	61.738	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	429	VAL	0	-0.013	-0.013	56.477	0.000	0.000	0.000	0.000	0.000	0.000
428	A	430	VAL	0	-0.041	-0.008	58.035	0.000	0.000	0.000	0.000	0.000	0.000
429	A	431	LYS	1	0.792	0.874	51.704	-0.014	-0.014	0.000	0.000	0.000	0.000
430	A	432	ALA	0	0.014	0.022	51.935	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	433	ARG	1	0.886	0.947	41.730	-0.019	-0.019	0.000	0.000	0.000	0.000
432	A	434	LYS	1	0.983	0.994	48.218	-0.017	-0.017	0.000	0.000	0.000	0.000
433	A	435	VAL	0	-0.017	-0.007	41.916	0.000	0.000	0.000	0.000	0.000	0.000
434	A	436	GLY	0	0.084	0.045	43.494	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	437	GLY	0	0.026	-0.006	39.982	0.000	0.000	0.000	0.000	0.000	0.000
436	A	438	GLY	0	-0.014	0.000	39.901	0.001	0.001	0.000	0.000	0.000	0.000
437	A	439	PHE	0	-0.011	0.005	40.838	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	440	GLU	-1	-0.910	-0.979	42.529	0.017	0.017	0.000	0.000	0.000	0.000
439	A	441	SER	0	0.011	-0.019	44.055	0.000	0.000	0.000	0.000	0.000	0.000
440	A	442	LYS	1	0.889	0.959	45.216	-0.016	-0.016	0.000	0.000	0.000	0.000
441	A	443	ASN	0	-0.012	0.002	41.259	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	444	TYR	0	-0.091	-0.055	37.982	0.000	0.000	0.000	0.000	0.000	0.000
443	A	445	VAL	0	0.013	0.025	41.041	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	446	CYS	0	-0.041	-0.009	40.700	0.000	0.000	0.000	0.000	0.000	0.000
445	A	447	ARG	1	0.894	0.927	39.370	0.001	0.001	0.000	0.000	0.000	0.000
446	A	448	ARG	1	0.895	0.955	40.894	0.006	0.006	0.000	0.000	0.000	0.000
447	A	449	GLU	-1	-0.844	-0.908	38.005	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	450	LEU	0	-0.033	-0.028	40.326	0.000	0.000	0.000	0.000	0.000	0.000
449	A	451	ALA	0	0.058	0.050	36.243	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	452	THR	0	-0.077	-0.048	37.786	0.002	0.002	0.000	0.000	0.000	0.000
451	A	453	ALA	0	0.057	0.035	36.761	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	454	PRO	0	0.024	-0.006	35.082	0.001	0.001	0.000	0.000	0.000	0.000
453	A	455	ASP	-1	-0.839	-0.893	38.031	-0.024	-0.024	0.000	0.000	0.000	0.000
454	A	456	GLY	0	-0.004	-0.001	40.863	0.001	0.001	0.000	0.000	0.000	0.000
455	A	457	THR	0	-0.062	-0.029	41.418	0.002	0.002	0.000	0.000	0.000	0.000
456	A	458	LYS	1	0.906	0.946	40.897	0.017	0.017	0.000	0.000	0.000	0.000
457	A	459	VAL	0	0.034	0.019	36.817	0.001	0.001	0.000	0.000	0.000	0.000
458	A	460	PRO	0	-0.005	-0.003	39.405	0.000	0.000	0.000	0.000	0.000	0.000
459	A	461	ILE	0	0.010	0.008	35.455	0.000	0.000	0.000	0.000	0.000	0.000
460	A	462	SER	0	-0.024	0.005	37.691	0.000	0.000	0.000	0.000	0.000	0.000
461	A	463	LEU	0	-0.046	-0.010	35.648	0.001	0.001	0.000	0.000	0.000	0.000
462	A	464	VAL	0	0.045	0.011	36.427	0.000	0.000	0.000	0.000	0.000	0.000
463	A	465	TYR	0	0.053	0.013	35.667	0.000	0.000	0.000	0.000	0.000	0.000
464	A	466	ASP	-1	-0.663	-0.800	36.491	0.017	0.017	0.000	0.000	0.000	0.000
465	A	467	THR	0	-0.039	-0.055	38.280	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	468	SER	0	-0.109	-0.059	38.359	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	469	ILE	0	-0.010	0.016	34.252	0.000	0.000	0.000	0.000	0.000	0.000
468	A	470	ASP	-1	-0.857	-0.942	35.106	0.000	0.000	0.000	0.000	0.000	0.000
469	A	471	LEU	0	0.028	0.007	35.549	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	472	LYS	1	0.857	0.934	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	473	LYS	1	0.871	0.952	31.688	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	474	PRO	0	-0.009	0.020	29.647	0.001	0.001	0.000	0.000	0.000	0.000
473	A	475	ASN	0	-0.012	-0.034	29.853	0.004	0.004	0.000	0.000	0.000	0.000
474	A	476	PRO	0	0.068	0.024	25.925	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	477	THR	0	-0.013	0.007	26.862	0.001	0.001	0.000	0.000	0.000	0.000
476	A	478	MET	0	-0.045	0.020	24.924	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	479	LEU	0	-0.013	-0.002	27.617	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	480	TYR	0	0.017	-0.001	28.360	0.000	0.000	0.000	0.000	0.000	0.000
479	A	481	GLY	0	0.032	0.005	30.307	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	482	TYR	0	-0.041	-0.015	31.111	0.001	0.001	0.000	0.000	0.000	0.000
481	A	483	GLY	0	0.025	0.001	32.662	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	484	SER	0	-0.014	-0.011	34.724	-0.004	-0.004	0.000	0.000	0.000	0.000
483	A	485	TYR	0	0.014	-0.009	36.537	0.002	0.002	0.000	0.000	0.000	0.000
484	A	486	GLY	0	-0.001	0.017	40.754	0.001	0.001	0.000	0.000	0.000	0.000
485	A	487	ILE	0	-0.027	-0.013	39.048	0.001	0.001	0.000	0.000	0.000	0.000
486	A	488	CYS	0	-0.054	-0.004	40.523	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	489	ILE	0	-0.011	-0.009	35.747	0.002	0.002	0.000	0.000	0.000	0.000
488	A	490	GLU	-1	-0.800	-0.905	39.076	0.000	0.000	0.000	0.000	0.000	0.000
489	A	491	PRO	0	-0.047	-0.002	40.344	0.001	0.001	0.000	0.000	0.000	0.000
490	A	492	GLU	-1	-0.982	-1.005	41.376	0.009	0.009	0.000	0.000	0.000	0.000
491	A	493	PHE	0	-0.042	-0.022	41.067	0.001	0.001	0.000	0.000	0.000	0.000
492	A	494	ASN	0	0.041	-0.003	35.438	0.002	0.002	0.000	0.000	0.000	0.000
493	A	495	SER	0	0.023	0.013	37.505	0.000	0.000	0.000	0.000	0.000	0.000
494	A	496	ARG	1	0.941	0.964	33.584	-0.021	-0.021	0.000	0.000	0.000	0.000
495	A	497	PHE	0	0.039	0.032	32.601	0.003	0.003	0.000	0.000	0.000	0.000
496	A	498	LEU	0	-0.009	0.000	33.231	0.000	0.000	0.000	0.000	0.000	0.000
497	A	499	PRO	0	0.022	0.033	30.322	0.000	0.000	0.000	0.000	0.000	0.000
498	A	500	TYR	0	0.027	0.007	25.976	0.004	0.004	0.000	0.000	0.000	0.000
499	A	501	VAL	0	0.000	0.001	30.447	0.000	0.000	0.000	0.000	0.000	0.000
500	A	502	ASP	-1	-0.823	-0.884	33.691	0.025	0.025	0.000	0.000	0.000	0.000
501	A	503	ARG	1	0.678	0.817	27.606	-0.048	-0.048	0.000	0.000	0.000	0.000
502	A	504	GLY	0	0.016	0.009	29.907	0.001	0.001	0.000	0.000	0.000	0.000
503	A	505	MET	0	-0.082	-0.019	26.172	0.000	0.000	0.000	0.000	0.000	0.000
504	A	506	ILE	0	-0.005	-0.002	30.674	0.000	0.000	0.000	0.000	0.000	0.000
505	A	507	TYR	0	0.002	-0.009	30.581	0.000	0.000	0.000	0.000	0.000	0.000
506	A	508	ALA	0	0.025	-0.004	32.099	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	509	ILE	0	-0.034	-0.004	32.543	0.000	0.000	0.000	0.000	0.000	0.000
508	A	510	ALA	0	0.037	0.004	32.884	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	511	HIS	1	0.777	0.871	34.740	0.003	0.003	0.000	0.000	0.000	0.000
510	A	512	VAL	0	-0.003	0.003	33.519	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	513	ARG	1	0.790	0.852	36.841	0.023	0.023	0.000	0.000	0.000	0.000
512	A	514	GLY	0	0.001	0.010	37.135	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	515	GLY	0	0.017	0.007	38.884	0.001	0.001	0.000	0.000	0.000	0.000
514	A	516	GLY	0	0.041	-0.001	39.963	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	517	GLU	-1	-0.832	-0.922	39.853	-0.005	-0.005	0.000	0.000	0.000	0.000
516	A	518	MET	0	-0.074	-0.023	43.611	0.001	0.001	0.000	0.000	0.000	0.000
517	A	519	GLY	0	0.010	0.013	46.067	0.000	0.000	0.000	0.000	0.000	0.000
518	A	520	ARG	1	0.906	0.929	46.762	0.005	0.005	0.000	0.000	0.000	0.000
519	A	521	THR	0	-0.005	-0.001	47.246	0.000	0.000	0.000	0.000	0.000	0.000
520	A	522	TRP	0	-0.013	0.000	40.271	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	523	TYR	0	-0.024	-0.042	41.040	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	524	GLU	-1	-0.926	-0.965	42.661	-0.011	-0.011	0.000	0.000	0.000	0.000
523	A	525	VAL	0	-0.047	-0.023	45.099	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	526	GLY	0	-0.022	0.005	42.462	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	527	GLY	0	0.012	-0.006	38.781	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	528	LYS	1	0.946	0.994	39.007	0.014	0.014	0.000	0.000	0.000	0.000
527	A	529	TYR	0	0.012	0.020	39.895	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	530	LEU	0	-0.039	-0.028	38.594	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	531	THR	0	-0.031	-0.021	39.463	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	532	LYS	1	0.928	0.994	33.815	0.020	0.020	0.000	0.000	0.000	0.000
531	A	533	ARG	1	0.915	0.941	30.441	0.048	0.048	0.000	0.000	0.000	0.000
532	A	534	ASN	0	-0.014	-0.016	33.663	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	535	THR	0	-0.016	0.000	32.346	0.001	0.001	0.000	0.000	0.000	0.000
534	A	536	PHE	0	-0.002	-0.009	29.126	0.001	0.001	0.000	0.000	0.000	0.000
535	A	537	MET	0	-0.009	-0.005	30.599	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	538	ASP	-1	-0.734	-0.833	32.620	-0.022	-0.022	0.000	0.000	0.000	0.000
537	A	539	PHE	0	0.004	0.001	26.911	0.001	0.001	0.000	0.000	0.000	0.000
538	A	540	ILE	0	-0.002	0.001	27.202	0.002	0.002	0.000	0.000	0.000	0.000
539	A	541	ALA	0	0.040	0.032	29.838	0.000	0.000	0.000	0.000	0.000	0.000
540	A	542	CYS	0	-0.078	-0.044	32.560	0.002	0.002	0.000	0.000	0.000	0.000
541	A	543	ALA	0	0.021	0.018	27.789	0.002	0.002	0.000	0.000	0.000	0.000
542	A	544	GLU	-1	-0.846	-0.950	29.372	-0.040	-0.040	0.000	0.000	0.000	0.000
543	A	545	HIS	0	-0.041	-0.005	31.114	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	546	LEU	0	-0.024	-0.024	30.916	0.002	0.002	0.000	0.000	0.000	0.000
545	A	547	ILE	0	-0.034	-0.002	26.941	0.001	0.001	0.000	0.000	0.000	0.000
546	A	548	SER	0	-0.063	-0.043	31.023	0.001	0.001	0.000	0.000	0.000	0.000
547	A	549	SER	0	-0.055	-0.026	33.957	0.001	0.001	0.000	0.000	0.000	0.000
548	A	550	GLY	0	0.013	0.011	33.614	0.002	0.002	0.000	0.000	0.000	0.000
549	A	551	LEU	0	-0.004	0.009	33.467	0.002	0.002	0.000	0.000	0.000	0.000
550	A	552	THR	0	-0.053	-0.017	27.776	0.002	0.002	0.000	0.000	0.000	0.000
551	A	553	THR	0	0.015	0.011	25.587	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	554	PRO	0	0.089	0.042	22.623	0.005	0.005	0.000	0.000	0.000	0.000
553	A	555	ALA	0	-0.016	-0.005	20.729	0.003	0.003	0.000	0.000	0.000	0.000
554	A	556	GLN	0	-0.030	-0.035	21.367	0.012	0.012	0.000	0.000	0.000	0.000
555	A	557	LEU	0	-0.013	0.015	23.367	0.005	0.005	0.000	0.000	0.000	0.000
556	A	558	SER	0	-0.016	-0.026	22.478	0.002	0.002	0.000	0.000	0.000	0.000
557	A	559	CYS	0	0.008	-0.002	23.328	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	560	GLU	-1	-0.894	-0.966	23.988	0.026	0.026	0.000	0.000	0.000	0.000
559	A	561	GLY	0	0.032	0.023	26.116	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	562	ARG	1	0.900	0.949	26.863	-0.012	-0.012	0.000	0.000	0.000	0.000
561	A	563	SER	0	0.057	0.029	28.804	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	564	ALA	0	0.049	0.026	29.749	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	565	GLY	0	0.017	0.003	30.515	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	566	GLY	0	-0.070	-0.037	26.515	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	567	LEU	0	0.025	0.024	25.972	-0.005	-0.005	0.000	0.000	0.000	0.000
566	A	568	LEU	0	-0.047	-0.017	27.293	-0.005	-0.005	0.000	0.000	0.000	0.000
567	A	569	VAL	0	0.014	0.002	22.470	-0.004	-0.004	0.000	0.000	0.000	0.000
568	A	570	GLY	0	0.042	0.014	22.529	-0.006	-0.006	0.000	0.000	0.000	0.000
569	A	571	ALA	0	-0.018	-0.006	22.920	-0.009	-0.009	0.000	0.000	0.000	0.000
570	A	572	VAL	0	-0.009	-0.013	24.339	-0.006	-0.006	0.000	0.000	0.000	0.000
571	A	573	LEU	0	-0.022	-0.018	18.655	-0.003	-0.003	0.000	0.000	0.000	0.000
572	A	574	ASN	0	-0.002	0.006	20.154	-0.019	-0.019	0.000	0.000	0.000	0.000
573	A	575	MET	0	-0.085	-0.043	21.664	-0.008	-0.008	0.000	0.000	0.000	0.000
574	A	576	ARG	1	0.862	0.910	22.975	0.062	0.062	0.000	0.000	0.000	0.000
575	A	577	PRO	0	0.009	0.037	18.090	0.010	0.010	0.000	0.000	0.000	0.000
576	A	578	ASP	-1	-0.845	-0.902	19.602	-0.062	-0.062	0.000	0.000	0.000	0.000
577	A	579	LEU	0	-0.043	-0.025	20.691	0.006	0.006	0.000	0.000	0.000	0.000
578	A	580	PHE	0	-0.004	-0.016	20.742	0.008	0.008	0.000	0.000	0.000	0.000
579	A	581	HIS	0	0.028	0.036	16.349	-0.013	-0.013	0.000	0.000	0.000	0.000
580	A	582	VAL	0	-0.089	-0.053	17.093	0.013	0.013	0.000	0.000	0.000	0.000
581	A	583	ALA	0	0.023	0.009	18.608	-0.008	-0.008	0.000	0.000	0.000	0.000
582	A	584	LEU	0	-0.051	-0.025	19.842	0.010	0.010	0.000	0.000	0.000	0.000
583	A	585	ALA	0	0.071	0.022	22.040	-0.008	-0.008	0.000	0.000	0.000	0.000
584	A	586	GLY	0	-0.027	-0.003	23.384	0.004	0.004	0.000	0.000	0.000	0.000
585	A	587	VAL	0	-0.024	-0.022	25.933	-0.005	-0.005	0.000	0.000	0.000	0.000
586	A	588	PRO	0	-0.002	0.011	23.077	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	589	PHE	0	0.043	0.012	26.154	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	590	VAL	0	0.030	-0.014	22.739	-0.004	-0.004	0.000	0.000	0.000	0.000
589	A	591	ASP	-1	-0.865	-0.946	25.463	-0.054	-0.054	0.000	0.000	0.000	0.000
590	A	592	VAL	0	-0.019	-0.009	26.826	0.003	0.003	0.000	0.000	0.000	0.000
591	A	593	MET	0	-0.047	-0.003	29.246	0.004	0.004	0.000	0.000	0.000	0.000
592	A	594	THR	0	-0.012	-0.020	27.788	0.002	0.002	0.000	0.000	0.000	0.000
593	A	595	THR	0	0.016	0.007	30.026	0.002	0.002	0.000	0.000	0.000	0.000
594	A	596	MET	0	0.015	0.018	32.132	0.002	0.002	0.000	0.000	0.000	0.000
595	A	597	CYS	0	-0.093	-0.031	33.821	0.001	0.001	0.000	0.000	0.000	0.000
596	A	598	ASP	-1	-0.758	-0.857	34.891	-0.018	-0.018	0.000	0.000	0.000	0.000
597	A	599	PRO	0	0.014	0.003	36.774	0.001	0.001	0.000	0.000	0.000	0.000
598	A	600	SER	0	-0.068	-0.055	37.016	0.002	0.002	0.000	0.000	0.000	0.000
599	A	601	ILE	0	-0.049	-0.013	32.504	0.003	0.003	0.000	0.000	0.000	0.000
600	A	602	PRO	0	0.022	-0.007	35.899	0.000	0.000	0.000	0.000	0.000	0.000
601	A	603	LEU	0	0.005	0.001	36.252	0.000	0.000	0.000	0.000	0.000	0.000
602	A	604	THR	0	-0.022	0.006	35.996	0.000	0.000	0.000	0.000	0.000	0.000
603	A	605	THR	0	0.056	0.020	38.215	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	606	GLY	0	-0.007	0.003	41.748	0.000	0.000	0.000	0.000	0.000	0.000
605	A	607	GLU	-1	-0.857	-0.930	35.938	-0.011	-0.011	0.000	0.000	0.000	0.000
606	A	608	TRP	0	-0.029	-0.026	38.504	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	609	GLU	-1	-0.958	-0.978	40.948	-0.015	-0.015	0.000	0.000	0.000	0.000
608	A	610	GLU	-1	-0.791	-0.865	38.085	-0.012	-0.012	0.000	0.000	0.000	0.000
609	A	611	TRP	0	-0.055	-0.074	34.877	-0.002	-0.002	0.000	0.000	0.000	0.000
610	A	612	GLY	0	-0.019	0.000	37.881	-0.002	-0.002	0.000	0.000	0.000	0.000
611	A	613	ASN	0	0.074	0.035	38.416	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	614	PRO	0	0.012	0.005	34.952	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	615	ASN	0	-0.007	-0.004	37.451	-0.004	-0.004	0.000	0.000	0.000	0.000
614	A	616	GLU	-1	-0.903	-0.956	39.917	-0.021	-0.021	0.000	0.000	0.000	0.000
615	A	617	TYR	0	0.016	-0.019	40.463	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	618	LYS	1	0.883	0.958	41.057	0.022	0.022	0.000	0.000	0.000	0.000
617	A	619	PHE	0	0.039	0.004	38.228	0.000	0.000	0.000	0.000	0.000	0.000
618	A	620	PHE	0	0.007	0.011	33.557	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	621	ASP	-1	-0.913	-0.965	34.419	-0.052	-0.052	0.000	0.000	0.000	0.000
620	A	622	TYR	0	0.092	0.053	33.712	-0.003	-0.003	0.000	0.000	0.000	0.000
621	A	623	MET	0	0.002	0.021	33.198	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	624	ASN	0	0.076	0.037	29.461	-0.004	-0.004	0.000	0.000	0.000	0.000
623	A	625	SER	0	-0.104	-0.058	29.117	-0.005	-0.005	0.000	0.000	0.000	0.000
624	A	626	TYR	0	0.006	-0.025	28.321	-0.003	-0.003	0.000	0.000	0.000	0.000
625	A	627	SER	0	-0.048	-0.021	27.463	0.003	0.003	0.000	0.000	0.000	0.000
626	A	628	PRO	0	0.036	0.017	23.436	-0.007	-0.007	0.000	0.000	0.000	0.000
627	A	629	ILE	0	0.044	0.027	21.561	-0.012	-0.012	0.000	0.000	0.000	0.000
628	A	630	ASP	-1	-0.839	-0.908	21.943	-0.078	-0.078	0.000	0.000	0.000	0.000
629	A	631	ASN	0	-0.119	-0.062	23.313	-0.007	-0.007	0.000	0.000	0.000	0.000
630	A	632	VAL	0	-0.038	0.002	16.781	-0.004	-0.004	0.000	0.000	0.000	0.000
631	A	633	ARG	1	0.897	0.944	18.109	0.110	0.110	0.000	0.000	0.000	0.000
632	A	634	ALA	0	0.003	0.003	14.689	-0.006	-0.006	0.000	0.000	0.000	0.000
633	A	635	GLN	0	-0.059	-0.021	15.016	0.009	0.009	0.000	0.000	0.000	0.000
634	A	636	ASP	-1	-0.854	-0.924	12.630	-0.248	-0.248	0.000	0.000	0.000	0.000
635	A	637	TYR	0	-0.032	-0.036	13.157	0.019	0.019	0.000	0.000	0.000	0.000
636	A	638	PRO	0	0.007	0.029	13.368	0.008	0.008	0.000	0.000	0.000	0.000
637	A	639	HIS	0	-0.011	0.003	11.297	0.014	0.014	0.000	0.000	0.000	0.000
638	A	640	LEU	0	0.014	0.010	14.502	-0.013	-0.013	0.000	0.000	0.000	0.000
639	A	641	MET	0	-0.055	-0.010	15.866	0.018	0.018	0.000	0.000	0.000	0.000
640	A	642	ILE	0	0.006	-0.001	17.780	-0.010	-0.010	0.000	0.000	0.000	0.000
641	A	643	GLN	0	0.006	0.005	20.449	0.016	0.016	0.000	0.000	0.000	0.000
642	A	644	ALA	0	0.000	-0.018	23.491	-0.010	-0.010	0.000	0.000	0.000	0.000
643	A	645	GLY	0	0.057	0.019	25.424	0.008	0.008	0.000	0.000	0.000	0.000
644	A	646	LEU	0	0.025	0.032	26.850	-0.006	-0.006	0.000	0.000	0.000	0.000
645	A	647	HIS	0	0.015	-0.016	28.505	-0.008	-0.008	0.000	0.000	0.000	0.000
646	A	648	ASP	-1	-0.826	-0.887	30.200	0.019	0.019	0.000	0.000	0.000	0.000
647	A	649	PRO	0	0.025	0.011	32.090	-0.003	-0.003	0.000	0.000	0.000	0.000
648	A	650	ARG	1	0.776	0.866	31.095	-0.022	-0.022	0.000	0.000	0.000	0.000
649	A	651	VAL	0	0.027	0.012	28.037	-0.003	-0.003	0.000	0.000	0.000	0.000
650	A	652	ALA	0	0.006	0.029	29.586	0.004	0.004	0.000	0.000	0.000	0.000
651	A	653	TYR	0	0.029	-0.008	24.784	-0.002	-0.002	0.000	0.000	0.000	0.000
652	A	654	TRP	0	0.054	0.008	24.474	0.000	0.000	0.000	0.000	0.000	0.000
653	A	655	GLU	-1	-0.769	-0.849	23.607	-0.031	-0.031	0.000	0.000	0.000	0.000
654	A	656	PRO	0	-0.004	-0.008	22.023	-0.008	-0.008	0.000	0.000	0.000	0.000
655	A	657	ALA	0	-0.011	0.000	19.780	-0.005	-0.005	0.000	0.000	0.000	0.000
656	A	658	LYS	1	0.857	0.938	18.897	0.035	0.035	0.000	0.000	0.000	0.000
657	A	659	TRP	0	0.001	-0.002	18.799	-0.013	-0.013	0.000	0.000	0.000	0.000
658	A	660	ALA	0	0.021	0.004	15.580	-0.016	-0.016	0.000	0.000	0.000	0.000
659	A	661	SER	0	0.058	0.034	14.352	-0.027	-0.027	0.000	0.000	0.000	0.000
660	A	662	LYS	1	0.916	0.957	14.067	0.078	0.078	0.000	0.000	0.000	0.000
661	A	663	LEU	0	-0.014	-0.006	13.982	-0.031	-0.031	0.000	0.000	0.000	0.000
662	A	664	ARG	1	0.702	0.819	9.673	0.006	0.006	0.000	0.000	0.000	0.000
663	A	665	GLU	-1	-0.937	-0.953	9.719	-0.340	-0.340	0.000	0.000	0.000	0.000
664	A	666	LEU	0	-0.044	-0.022	11.859	-0.041	-0.041	0.000	0.000	0.000	0.000
665	A	667	LYS	1	0.781	0.909	8.109	0.156	0.156	0.000	0.000	0.000	0.000
666	A	668	THR	0	-0.043	-0.044	9.673	-0.091	-0.091	0.000	0.000	0.000	0.000
667	A	669	ASP	-1	-0.728	-0.812	9.532	-0.176	-0.176	0.000	0.000	0.000	0.000
668	A	670	SER	0	-0.082	-0.062	5.353	-0.066	-0.066	0.000	0.000	0.000	0.000
669	A	671	ASN	0	-0.056	-0.037	6.913	0.288	0.288	0.000	0.000	0.000	0.000
670	A	672	GLU	-1	-0.818	-0.908	8.627	0.267	0.267	0.000	0.000	0.000	0.000
671	A	673	VAL	0	0.055	0.026	10.486	-0.037	-0.037	0.000	0.000	0.000	0.000
672	A	674	LEU	0	-0.034	-0.016	12.755	0.013	0.013	0.000	0.000	0.000	0.000
673	A	675	LEU	0	0.052	0.031	15.119	-0.020	-0.020	0.000	0.000	0.000	0.000
674	A	676	LYS	1	0.887	0.953	17.946	-0.066	-0.066	0.000	0.000	0.000	0.000
675	A	677	MET	0	-0.003	0.000	20.809	-0.012	-0.012	0.000	0.000	0.000	0.000
676	A	678	ASP	-1	-0.841	-0.905	23.049	0.059	0.059	0.000	0.000	0.000	0.000
677	A	679	LEU	0	0.004	-0.023	23.784	-0.007	-0.007	0.000	0.000	0.000	0.000
678	A	680	GLU	-1	-0.975	-0.972	27.470	0.068	0.068	0.000	0.000	0.000	0.000
679	A	681	SER	0	-0.083	-0.058	30.689	-0.004	-0.004	0.000	0.000	0.000	0.000
680	A	682	GLY	0	0.035	0.009	32.600	-0.001	-0.001	0.000	0.000	0.000	0.000
681	A	683	HIS	0	-0.028	-0.026	35.283	-0.002	-0.002	0.000	0.000	0.000	0.000
682	A	684	PHE	0	0.006	0.001	37.172	-0.002	-0.002	0.000	0.000	0.000	0.000
683	A	685	SER	0	-0.018	0.009	35.908	0.000	0.000	0.000	0.000	0.000	0.000
684	A	686	ALA	0	0.028	0.018	37.950	-0.002	-0.002	0.000	0.000	0.000	0.000
685	A	687	SER	0	-0.018	-0.037	36.026	0.003	0.003	0.000	0.000	0.000	0.000
686	A	688	ASP	-1	-0.784	-0.903	36.170	0.043	0.043	0.000	0.000	0.000	0.000
687	A	689	ARG	1	0.923	0.971	36.842	-0.026	-0.026	0.000	0.000	0.000	0.000
688	A	690	TYR	0	0.047	0.008	35.573	0.000	0.000	0.000	0.000	0.000	0.000
689	A	691	LYS	1	0.936	0.989	29.981	-0.045	-0.045	0.000	0.000	0.000	0.000
690	A	692	TYR	0	-0.010	-0.003	31.391	0.003	0.003	0.000	0.000	0.000	0.000
691	A	693	LEU	0	-0.023	-0.004	31.241	0.001	0.001	0.000	0.000	0.000	0.000
692	A	694	ARG	1	0.896	0.947	28.386	-0.066	-0.066	0.000	0.000	0.000	0.000
693	A	695	GLU	-1	-0.996	-0.991	26.859	0.049	0.049	0.000	0.000	0.000	0.000
694	A	696	ASN	0	-0.034	-0.030	26.328	0.001	0.001	0.000	0.000	0.000	0.000
695	A	697	ALA	0	0.032	0.028	27.153	0.001	0.001	0.000	0.000	0.000	0.000
696	A	698	ILE	0	0.001	0.001	21.002	0.005	0.005	0.000	0.000	0.000	0.000
697	A	699	GLN	0	0.057	0.027	22.348	0.008	0.008	0.000	0.000	0.000	0.000
698	A	700	GLN	0	0.007	0.007	22.854	0.003	0.003	0.000	0.000	0.000	0.000
699	A	701	ALA	0	0.021	0.012	22.498	0.000	0.000	0.000	0.000	0.000	0.000
700	A	702	PHE	0	-0.026	-0.014	15.295	0.004	0.004	0.000	0.000	0.000	0.000
701	A	703	VAL	0	0.024	0.005	19.631	0.003	0.003	0.000	0.000	0.000	0.000
702	A	704	LEU	0	0.017	0.005	21.597	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	705	LYS	1	0.867	0.940	13.035	-0.213	-0.213	0.000	0.000	0.000	0.000
704	A	706	HIS	1	0.753	0.872	13.610	-0.136	-0.136	0.000	0.000	0.000	0.000
705	A	707	LEU	0	0.049	0.016	18.552	-0.006	-0.006	0.000	0.000	0.000	0.000
706	A	708	ASN	0	-0.106	-0.035	19.020	-0.006	-0.006	0.000	0.000	0.000	0.000
707	A	709	VAL	0	0.043	0.029	22.144	-0.004	-0.004	0.000	0.000	0.000	0.000
708	A	710	ARG	1	0.925	0.941	18.085	-0.117	-0.117	0.000	0.000	0.000	0.000
709	A	711	GLN	0	-0.022	-0.007	25.097	-0.002	-0.002	0.000	0.000	0.000	0.000
710	A	712	LEU	0	0.023	0.021	28.475	-0.003	-0.003	0.000	0.000	0.000	0.000
711	A	713	LEU	0	0.015	0.011	31.999	0.000	0.000	0.000	0.000	0.000	0.000
712	A	714	ARG	1	0.798	0.898	34.332	-0.019	-0.019	0.000	0.000	0.000	0.000

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