FMO DATABASE

FMODB ID: ZV3QN

Calculation Name: 5BPT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BPT

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NU36

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	614
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13508172.010459
FMO2-HF: Nuclear repulsion	13261675.974351
FMO2-HF: Total energy	-246496.036108
FMO2-MP2: Total energy	-247208.095861

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-2.713	0.585	0.011	-1.379	-1.93	-0.004

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.009

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	4	PHE	0	0.033	0.027	3.469	-0.783	1.339	-0.017	-0.999	-1.107	-0.002
4	A	5	ARG	1	0.902	0.937	4.558	0.900	0.940	-0.001	-0.016	-0.022	0.000
5	A	6	GLN	0	-0.038	-0.014	7.082	-0.221	-0.221	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.008	-0.007	9.202	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.000	-0.018	12.863	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.802	-0.858	13.167	0.547	0.547	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.853	0.940	15.725	-0.182	-0.182	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.031	0.022	19.394	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.037	-0.016	21.675	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.059	-0.024	24.235	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.014	0.015	27.850	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.784	-0.894	26.605	0.045	0.045	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.020	-0.012	23.757	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.003	-0.012	26.249	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.047	0.016	26.615	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.022	-0.001	19.226	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.021	0.014	23.325	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	TRP	0	0.006	-0.004	16.451	0.020	0.020	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.052	-0.016	22.394	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.037	0.016	23.349	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.958	0.984	24.637	0.022	0.022	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.803	0.870	24.372	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.792	-0.882	19.444	0.028	0.028	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.071	-0.045	21.283	0.020	0.020	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.024	0.003	19.540	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.003	0.009	22.883	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.019	-0.019	22.715	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.038	0.032	26.486	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.046	-0.058	28.273	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.852	0.920	29.912	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.003	0.000	32.063	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.031	0.010	34.097	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.872	-0.917	32.069	0.055	0.055	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.040	0.029	30.362	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.060	-0.036	27.714	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.004	0.019	26.392	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	HIS	0	-0.014	-0.008	22.351	0.014	0.014	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.984	0.987	22.227	-0.101	-0.101	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.071	0.043	14.926	0.014	0.014	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.006	0.001	17.241	0.034	0.034	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.040	-0.033	17.010	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.018	0.028	16.145	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.013	0.003	19.919	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.967	0.988	23.377	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.091	-0.036	26.159	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.024	-0.036	28.489	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.034	-0.037	30.279	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.013	0.020	32.782	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.012	0.000	35.555	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.005	0.019	36.990	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.024	-0.007	39.267	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.848	-0.943	43.067	0.020	0.020	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.075	-0.026	45.911	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.112	-0.080	43.497	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.029	0.026	42.153	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.885	0.951	38.648	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.921	-0.987	38.006	0.014	0.014	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.041	-0.010	33.734	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.014	-0.003	34.369	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.058	-0.021	31.634	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.000	-0.008	28.682	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.007	0.004	30.631	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	TRP	0	0.001	0.002	25.676	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.792	0.887	30.000	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.025	0.009	30.207	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.763	-0.840	30.342	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.024	0.003	29.413	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.878	0.905	30.431	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.022	-0.002	33.317	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.022	-0.010	29.768	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.026	0.013	33.325	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.017	-0.022	33.665	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.044	0.023	35.386	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.048	-0.019	37.135	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.018	0.011	39.444	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.697	-0.832	41.125	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.094	-0.069	43.425	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.837	0.928	44.044	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.953	0.983	43.162	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.038	0.029	38.710	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.020	-0.009	38.924	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.002	0.007	38.015	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.009	-0.005	35.415	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.764	-0.858	35.814	0.022	0.022	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.012	0.014	30.655	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.859	-0.885	31.789	0.043	0.043	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.778	0.868	33.953	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.045	0.015	36.092	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.862	-0.924	37.011	0.023	0.023	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.002	-0.009	39.726	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.048	-0.029	39.473	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	HIS	0	0.045	0.015	42.158	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.038	-0.011	42.541	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.010	0.008	41.329	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.020	0.001	44.920	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.057	-0.017	42.684	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.795	-0.873	46.199	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.012	0.027	43.681	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.040	0.000	42.495	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.005	-0.007	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.020	0.010	37.199	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	CYS	0	-0.067	-0.036	32.850	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.004	0.003	32.910	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.030	0.028	30.646	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	TRP	0	-0.017	-0.018	31.850	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.064	0.011	31.649	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.862	-0.973	32.017	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.032	-0.002	34.090	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.026	-0.001	32.999	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.014	0.013	34.749	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.845	-0.914	36.382	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.020	0.009	39.923	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.013	-0.005	42.886	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.056	0.030	46.124	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.005	0.021	42.051	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.039	0.016	42.420	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.092	-0.049	44.459	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.019	0.000	45.235	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.031	-0.001	40.472	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.058	0.025	44.991	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.012	0.020	46.915	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.808	-0.888	46.508	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.916	-0.956	43.441	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.975	-0.996	46.753	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.017	-0.001	50.189	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.100	-0.083	47.771	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.044	0.001	48.486	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.048	-0.014	50.314	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.056	-0.025	53.416	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.010	-0.006	53.979	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.825	0.898	48.744	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.002	0.001	53.342	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.007	0.006	55.156	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.047	0.031	54.589	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.004	0.020	54.427	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	PRO	0	-0.040	-0.013	54.928	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.857	0.905	49.815	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.034	-0.026	55.036	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	TYR	0	0.041	0.013	54.804	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.011	0.014	55.048	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.054	-0.019	53.508	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.037	0.022	48.950	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.005	0.014	45.911	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.754	0.853	44.776	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.040	0.022	45.294	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.056	0.019	47.469	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.033	-0.023	49.282	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.797	-0.870	49.433	0.010	0.010	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.812	-0.895	46.403	0.023	0.023	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.814	0.896	43.378	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.015	0.018	42.344	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.857	-0.943	44.017	0.010	0.010	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.741	-0.851	41.070	0.017	0.017	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.017	-0.003	43.100	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.000	0.001	43.904	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.761	0.877	37.310	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.001	-0.013	39.590	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.032	-0.002	41.012	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.017	0.009	38.943	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.827	-0.917	37.783	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.008	0.006	39.831	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.782	0.888	35.447	0.033	0.033	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.004	0.001	39.242	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.035	0.023	36.175	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.006	0.001	37.114	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.026	-0.008	35.801	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.011	0.000	36.039	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.037	-0.025	36.698	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.095	0.030	37.986	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.042	0.010	39.125	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.897	-0.974	40.560	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.005	-0.008	41.609	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.049	0.014	41.935	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	GLN	0	-0.093	-0.055	43.005	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.034	-0.003	39.735	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.791	-0.888	41.774	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.002	0.006	40.520	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	TYR	0	0.012	-0.013	41.169	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.022	0.009	40.916	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.049	-0.055	40.228	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.009	0.001	39.742	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.081	-0.045	40.513	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.008	-0.023	44.270	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.799	0.890	45.566	0.005	0.005	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.007	0.001	42.937	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.001	-0.003	45.338	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.002	0.006	45.629	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.013	-0.004	43.018	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.015	-0.002	45.413	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.816	-0.919	45.481	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.025	0.011	40.994	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	TYR	0	0.033	0.002	42.335	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.005	0.007	40.914	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.029	0.035	38.920	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	CYS	0	-0.054	-0.017	37.407	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.002	0.026	31.479	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.840	0.904	26.436	0.032	0.032	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.038	0.015	32.394	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.097	-0.032	31.731	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.029	0.015	33.552	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.051	-0.037	34.346	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.001	-0.010	33.042	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.724	-0.830	35.098	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.000	-0.003	38.080	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.880	0.933	39.576	0.044	0.044	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.036	0.013	38.524	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.050	-0.023	37.106	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.029	0.021	34.161	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.031	-0.031	35.500	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.025	0.021	31.819	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.025	-0.020	34.976	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.799	-0.872	34.580	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.032	0.015	37.384	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.001	0.004	40.600	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.031	-0.026	42.170	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.022	-0.026	43.379	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.054	-0.002	42.804	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.046	-0.009	37.174	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.021	0.021	36.534	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.868	-0.926	37.907	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.026	-0.003	32.040	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.002	-0.002	36.131	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.015	-0.004	33.900	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.031	0.009	36.823	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.037	-0.036	37.857	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.034	-0.010	39.811	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.762	-0.855	41.734	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.016	-0.020	41.815	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.011	-0.021	44.154	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.015	0.029	45.284	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.022	-0.032	43.287	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.078	-0.041	42.072	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.899	-0.948	44.253	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.060	-0.041	47.763	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.041	0.046	41.042	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.008	-0.019	45.726	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.781	-0.864	47.324	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.046	0.006	45.412	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.061	-0.029	43.710	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.901	0.948	45.801	0.013	0.013	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.059	-0.025	48.987	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.006	0.005	46.112	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.882	0.941	42.801	0.009	0.009	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.845	0.940	47.722	0.009	0.009	0.000	0.000	0.000	0.000
247	A	248	PHE	0	0.052	0.018	50.024	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.023	-0.002	45.228	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	HIS	0	-0.028	-0.013	48.502	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.055	-0.038	50.936	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.036	-0.024	49.641	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.030	-0.011	48.815	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.001	-0.006	50.825	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.044	0.032	54.301	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.011	-0.017	48.889	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.006	-0.013	53.820	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.007	0.014	55.088	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.043	0.034	56.693	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.038	0.025	52.195	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.003	-0.017	56.730	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.012	-0.009	59.333	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.031	-0.028	58.015	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	CYS	0	-0.041	-0.024	58.004	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.053	-0.012	60.732	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	CYS	0	-0.068	-0.052	63.781	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.826	-0.898	60.909	0.012	0.012	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.056	0.024	63.807	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	TRP	0	-0.027	-0.025	65.695	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.881	-0.948	65.312	0.009	0.009	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.946	-0.963	64.445	0.012	0.012	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.082	-0.031	68.013	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.016	-0.014	71.339	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	MET	0	0.034	0.033	68.768	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	GLN	0	-0.022	-0.019	69.806	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.025	-0.011	72.968	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.943	-0.958	74.519	0.009	0.009	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.024	0.001	73.777	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.812	0.907	75.916	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.020	-0.015	78.812	0.000	0.000	0.000	0.000	0.000	0.000
280	A	309	GLU	-1	-0.955	-0.984	94.220	0.007	0.007	0.000	0.000	0.000	0.000
281	A	310	LEU	0	0.075	0.021	91.513	0.000	0.000	0.000	0.000	0.000	0.000
282	A	311	GLN	0	-0.046	-0.021	91.294	0.000	0.000	0.000	0.000	0.000	0.000
283	A	312	THR	0	0.022	-0.008	91.502	0.000	0.000	0.000	0.000	0.000	0.000
284	A	313	LEU	0	0.032	0.029	87.999	0.000	0.000	0.000	0.000	0.000	0.000
285	A	314	LEU	0	0.003	0.005	85.599	0.000	0.000	0.000	0.000	0.000	0.000
286	A	315	MET	0	-0.033	-0.024	85.739	0.000	0.000	0.000	0.000	0.000	0.000
287	A	316	ASN	0	-0.036	-0.011	85.842	0.000	0.000	0.000	0.000	0.000	0.000
288	A	317	GLN	0	-0.013	0.006	83.108	0.000	0.000	0.000	0.000	0.000	0.000
289	A	318	LEU	0	0.004	0.011	78.744	0.000	0.000	0.000	0.000	0.000	0.000
290	A	319	THR	0	0.041	0.023	79.827	0.000	0.000	0.000	0.000	0.000	0.000
291	A	320	VAL	0	0.098	0.025	81.645	0.000	0.000	0.000	0.000	0.000	0.000
292	A	321	LYS	1	0.906	0.947	76.581	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	322	GLY	0	0.014	-0.002	77.051	0.000	0.000	0.000	0.000	0.000	0.000
294	A	323	LEU	0	0.066	0.046	77.270	0.000	0.000	0.000	0.000	0.000	0.000
295	A	324	LYS	1	0.902	0.937	77.385	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	325	LYS	1	0.949	0.979	72.403	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	326	LEU	0	0.024	0.012	72.889	0.000	0.000	0.000	0.000	0.000	0.000
298	A	327	GLY	0	0.011	0.007	74.706	0.000	0.000	0.000	0.000	0.000	0.000
299	A	328	GLN	0	0.018	0.008	71.480	0.000	0.000	0.000	0.000	0.000	0.000
300	A	329	SER	0	-0.018	0.024	69.273	0.000	0.000	0.000	0.000	0.000	0.000
301	A	330	VAL	0	0.063	0.045	70.069	0.000	0.000	0.000	0.000	0.000	0.000
302	A	331	GLU	-1	-0.966	-0.969	72.310	0.009	0.009	0.000	0.000	0.000	0.000
303	A	332	SER	0	-0.048	-0.057	67.241	0.000	0.000	0.000	0.000	0.000	0.000
304	A	333	SER	0	0.034	0.003	67.240	0.000	0.000	0.000	0.000	0.000	0.000
305	A	334	TYR	0	-0.035	-0.038	68.137	0.000	0.000	0.000	0.000	0.000	0.000
306	A	335	SER	0	0.026	0.021	68.335	0.000	0.000	0.000	0.000	0.000	0.000
307	A	336	THR	0	-0.034	-0.030	63.582	0.000	0.000	0.000	0.000	0.000	0.000
308	A	337	ILE	0	0.030	0.026	65.136	0.000	0.000	0.000	0.000	0.000	0.000
309	A	338	GLN	0	0.004	-0.001	67.248	0.000	0.000	0.000	0.000	0.000	0.000
310	A	339	LYS	1	0.885	0.928	64.105	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	340	LEU	0	0.006	0.005	60.476	0.000	0.000	0.000	0.000	0.000	0.000
312	A	341	VAL	0	0.008	0.000	63.634	0.000	0.000	0.000	0.000	0.000	0.000
313	A	342	ILE	0	-0.024	-0.014	66.386	0.000	0.000	0.000	0.000	0.000	0.000
314	A	343	SER	0	-0.016	0.006	62.724	0.000	0.000	0.000	0.000	0.000	0.000
315	A	344	HIS	0	-0.009	-0.014	58.112	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	345	LEU	0	0.017	-0.006	60.836	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	346	GLN	0	-0.043	-0.005	63.098	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	347	SER	0	0.051	0.007	59.996	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	348	GLY	0	-0.009	-0.007	58.676	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	349	ALA	0	0.006	-0.010	59.545	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	350	GLU	-1	-0.919	-0.951	62.347	0.000	0.000	0.000	0.000	0.000	0.000
322	A	351	ALA	0	0.010	0.013	56.779	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	352	LEU	0	-0.008	-0.015	57.879	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	353	LEU	0	-0.018	-0.016	59.212	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	354	TYR	0	-0.031	0.005	55.440	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	355	HIS	0	0.059	0.009	52.870	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	356	LEU	0	-0.014	0.000	57.100	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	357	SER	0	-0.013	-0.039	59.442	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	358	GLU	-1	-0.806	-0.879	54.467	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	359	LEU	0	0.026	0.015	54.605	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	360	LYS	1	0.936	0.974	57.630	0.006	0.006	0.000	0.000	0.000	0.000
332	A	361	GLY	0	0.006	0.007	60.760	0.000	0.000	0.000	0.000	0.000	0.000
333	A	362	MET	0	-0.070	-0.021	53.490	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	363	ALA	0	0.020	-0.003	57.974	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	364	LEU	0	-0.054	-0.031	59.665	0.000	0.000	0.000	0.000	0.000	0.000
336	A	365	TRP	0	-0.031	0.001	58.752	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	366	ARG	1	0.883	0.956	60.327	0.010	0.010	0.000	0.000	0.000	0.000
338	A	367	GLN	0	-0.023	-0.030	59.133	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	368	LYS	1	0.868	0.925	52.802	0.018	0.018	0.000	0.000	0.000	0.000
340	A	369	TYR	0	0.003	-0.037	52.440	0.001	0.001	0.000	0.000	0.000	0.000
341	A	370	GLU	-1	-0.844	-0.903	55.700	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	371	PRO	0	-0.051	-0.013	54.908	0.000	0.000	0.000	0.000	0.000	0.000
343	A	372	LEU	0	0.036	0.004	50.120	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	373	GLY	0	0.020	0.003	53.496	0.000	0.000	0.000	0.000	0.000	0.000
345	A	374	LEU	0	-0.036	-0.019	55.129	0.001	0.001	0.000	0.000	0.000	0.000
346	A	375	ASP	-1	-0.903	-0.961	57.635	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	376	ALA	0	0.066	0.018	61.349	0.001	0.001	0.000	0.000	0.000	0.000
348	A	377	LYS	1	0.838	0.909	63.317	0.006	0.006	0.000	0.000	0.000	0.000
349	A	378	ALA	0	-0.002	0.000	61.953	0.001	0.001	0.000	0.000	0.000	0.000
350	A	379	ILE	0	0.063	0.015	59.386	0.001	0.001	0.000	0.000	0.000	0.000
351	A	380	GLU	-1	-0.921	-0.949	62.455	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	381	ASP	-1	-0.871	-0.936	65.993	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	382	ALA	0	0.018	-0.002	62.175	0.001	0.001	0.000	0.000	0.000	0.000
354	A	383	ILE	0	0.001	0.006	63.199	0.001	0.001	0.000	0.000	0.000	0.000
355	A	384	THR	0	-0.005	-0.001	65.235	0.001	0.001	0.000	0.000	0.000	0.000
356	A	385	ALA	0	-0.011	0.013	65.189	0.001	0.001	0.000	0.000	0.000	0.000
357	A	386	VAL	0	0.022	0.011	62.082	0.001	0.001	0.000	0.000	0.000	0.000
358	A	387	GLY	0	0.005	0.002	65.200	0.001	0.001	0.000	0.000	0.000	0.000
359	A	388	SER	0	-0.035	-0.041	68.467	0.000	0.000	0.000	0.000	0.000	0.000
360	A	389	PHE	0	-0.006	-0.002	63.991	0.000	0.000	0.000	0.000	0.000	0.000
361	A	390	ILE	0	0.032	0.019	66.230	0.001	0.001	0.000	0.000	0.000	0.000
362	A	391	LEU	0	0.005	0.010	68.046	0.000	0.000	0.000	0.000	0.000	0.000
363	A	392	LYS	1	0.807	0.887	70.660	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	393	ALA	0	0.023	0.005	67.908	0.000	0.000	0.000	0.000	0.000	0.000
365	A	394	HIS	0	-0.036	-0.023	68.921	0.000	0.000	0.000	0.000	0.000	0.000
366	A	395	GLU	-1	-0.867	-0.913	72.454	0.002	0.002	0.000	0.000	0.000	0.000
367	A	396	LEU	0	-0.018	-0.010	69.686	0.000	0.000	0.000	0.000	0.000	0.000
368	A	397	LEU	0	0.030	0.018	71.325	0.000	0.000	0.000	0.000	0.000	0.000
369	A	398	GLN	0	0.001	0.007	73.378	0.000	0.000	0.000	0.000	0.000	0.000
370	A	399	VAL	0	-0.036	-0.021	76.235	0.000	0.000	0.000	0.000	0.000	0.000
371	A	400	ILE	0	0.014	0.011	72.350	0.000	0.000	0.000	0.000	0.000	0.000
372	A	401	ASP	-1	-0.792	-0.884	75.219	0.005	0.005	0.000	0.000	0.000	0.000
373	A	402	SER	0	-0.085	-0.047	77.509	0.000	0.000	0.000	0.000	0.000	0.000
374	A	403	GLY	0	0.033	0.019	79.231	0.000	0.000	0.000	0.000	0.000	0.000
375	A	404	MET	0	0.025	0.008	73.708	0.000	0.000	0.000	0.000	0.000	0.000
376	A	405	LYS	1	0.766	0.899	78.857	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	406	ASN	0	0.094	0.044	82.012	0.000	0.000	0.000	0.000	0.000	0.000
378	A	407	PHE	0	0.081	0.056	77.529	0.000	0.000	0.000	0.000	0.000	0.000
379	A	408	LYS	1	0.806	0.908	80.757	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	409	ALA	0	-0.056	-0.035	82.053	0.000	0.000	0.000	0.000	0.000	0.000
381	A	410	PHE	0	0.045	0.027	83.151	0.000	0.000	0.000	0.000	0.000	0.000
382	A	411	PHE	0	-0.013	-0.009	78.902	0.000	0.000	0.000	0.000	0.000	0.000
383	A	412	ARG	1	0.938	0.952	81.061	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	413	TRP	0	-0.012	0.008	85.421	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	LEU	0	-0.013	0.002	84.231	0.000	0.000	0.000	0.000	0.000	0.000
386	A	415	TYR	0	-0.035	-0.002	82.187	0.000	0.000	0.000	0.000	0.000	0.000
387	A	416	VAL	0	-0.025	0.000	86.438	0.000	0.000	0.000	0.000	0.000	0.000
388	A	443	ASP	-1	-0.909	-0.962	90.316	0.004	0.004	0.000	0.000	0.000	0.000
389	A	444	PHE	0	0.001	-0.014	87.340	0.000	0.000	0.000	0.000	0.000	0.000
390	A	445	LEU	0	0.020	-0.008	90.421	0.000	0.000	0.000	0.000	0.000	0.000
391	A	446	THR	0	0.021	0.012	92.187	0.000	0.000	0.000	0.000	0.000	0.000
392	A	447	GLU	-1	-0.812	-0.900	86.434	0.005	0.005	0.000	0.000	0.000	0.000
393	A	448	HIS	0	-0.039	-0.010	87.814	0.000	0.000	0.000	0.000	0.000	0.000
394	A	449	PHE	0	-0.034	-0.027	89.601	0.000	0.000	0.000	0.000	0.000	0.000
395	A	450	ASN	0	-0.082	-0.058	88.104	0.000	0.000	0.000	0.000	0.000	0.000
396	A	451	GLU	-1	-0.879	-0.929	83.118	0.006	0.006	0.000	0.000	0.000	0.000
397	A	452	ALA	0	-0.055	-0.012	85.614	0.000	0.000	0.000	0.000	0.000	0.000
398	A	511	PRO	0	0.063	0.018	66.984	0.000	0.000	0.000	0.000	0.000	0.000
399	A	512	GLU	-1	-0.892	-0.945	69.082	0.004	0.004	0.000	0.000	0.000	0.000
400	A	513	LYS	1	0.902	0.936	72.357	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	514	SER	0	0.014	-0.001	72.746	0.000	0.000	0.000	0.000	0.000	0.000
402	A	515	LEU	0	0.067	0.043	67.645	0.000	0.000	0.000	0.000	0.000	0.000
403	A	516	HIS	0	0.032	0.008	64.690	0.000	0.000	0.000	0.000	0.000	0.000
404	A	517	PHE	0	0.000	-0.009	66.920	0.000	0.000	0.000	0.000	0.000	0.000
405	A	518	VAL	0	0.019	0.011	68.158	0.000	0.000	0.000	0.000	0.000	0.000
406	A	519	LYS	1	0.889	0.951	62.175	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	520	ARG	1	0.866	0.923	60.559	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	521	GLN	0	-0.033	-0.013	64.038	0.000	0.000	0.000	0.000	0.000	0.000
409	A	522	MET	0	-0.021	0.002	61.411	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	523	GLU	-1	-0.814	-0.907	59.063	0.002	0.002	0.000	0.000	0.000	0.000
411	A	524	ALA	0	0.022	0.026	59.765	0.000	0.000	0.000	0.000	0.000	0.000
412	A	525	ILE	0	-0.047	-0.028	61.589	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	526	ILE	0	0.016	0.011	56.809	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	527	ASP	-1	-0.886	-0.942	55.605	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	528	ARG	1	0.936	0.981	56.878	0.004	0.004	0.000	0.000	0.000	0.000
416	A	529	CYS	0	-0.115	-0.062	58.035	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	530	LEU	0	0.015	0.012	51.899	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	531	THR	0	0.011	0.020	53.096	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	532	LYS	1	0.886	0.955	54.299	0.009	0.009	0.000	0.000	0.000	0.000
420	A	533	PRO	0	-0.007	-0.013	51.948	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	534	ALA	0	0.074	0.040	50.004	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	535	GLN	0	-0.026	-0.004	50.811	0.000	0.000	0.000	0.000	0.000	0.000
423	A	536	ILE	0	-0.058	-0.021	53.525	0.000	0.000	0.000	0.000	0.000	0.000
424	A	537	ILE	0	0.009	0.007	47.768	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	538	GLY	0	0.010	0.016	48.615	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	539	ALA	0	-0.046	-0.013	49.686	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	540	SER	0	-0.109	-0.063	49.685	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	541	VAL	0	-0.033	-0.003	44.631	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	542	GLN	0	-0.003	0.010	47.318	0.000	0.000	0.000	0.000	0.000	0.000
430	A	543	GLN	0	-0.007	-0.014	44.248	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	544	LYS	1	0.845	0.912	44.532	0.029	0.029	0.000	0.000	0.000	0.000
432	A	545	ARG	1	0.901	0.953	39.829	0.044	0.044	0.000	0.000	0.000	0.000
433	A	546	CYS	0	0.004	0.008	41.386	0.001	0.001	0.000	0.000	0.000	0.000
434	A	547	LEU	0	-0.013	0.001	37.160	0.000	0.000	0.000	0.000	0.000	0.000
435	A	548	PRO	0	0.043	0.015	38.185	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	549	LEU	0	-0.022	0.002	32.791	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	550	TYR	0	0.002	-0.028	30.127	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	551	GLN	0	-0.028	-0.012	36.108	0.002	0.002	0.000	0.000	0.000	0.000
439	A	552	VAL	0	-0.017	0.008	32.815	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	553	SER	0	0.048	0.033	31.726	0.001	0.001	0.000	0.000	0.000	0.000
441	A	554	ALA	0	-0.006	-0.025	33.466	0.002	0.002	0.000	0.000	0.000	0.000
442	A	555	SER	0	-0.020	-0.017	28.519	0.003	0.003	0.000	0.000	0.000	0.000
443	A	556	GLU	-1	-0.841	-0.920	28.468	-0.034	-0.034	0.000	0.000	0.000	0.000
444	A	557	GLU	-1	-0.887	-0.938	29.835	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	558	ALA	0	-0.076	-0.013	28.416	0.004	0.004	0.000	0.000	0.000	0.000
446	A	559	CYS	0	-0.095	-0.040	25.720	0.004	0.004	0.000	0.000	0.000	0.000
447	A	560	PRO	0	0.008	-0.015	26.348	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	561	ARG	1	0.886	0.913	27.954	0.006	0.006	0.000	0.000	0.000	0.000
449	A	562	LEU	0	-0.001	0.001	28.653	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	563	ILE	0	-0.082	-0.026	22.575	0.000	0.000	0.000	0.000	0.000	0.000
451	A	564	SER	0	0.028	0.017	23.472	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	565	LEU	0	0.022	0.032	21.812	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	566	PRO	0	0.012	0.004	25.395	0.005	0.005	0.000	0.000	0.000	0.000
454	A	567	TYR	0	-0.029	-0.025	23.216	0.003	0.003	0.000	0.000	0.000	0.000
455	A	568	LEU	0	-0.004	-0.002	26.113	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	569	TRP	0	-0.015	-0.015	24.554	0.004	0.004	0.000	0.000	0.000	0.000
457	A	570	ASN	0	0.062	0.005	27.722	0.004	0.004	0.000	0.000	0.000	0.000
458	A	571	ASP	-1	-0.839	-0.907	26.353	-0.106	-0.106	0.000	0.000	0.000	0.000
459	A	572	LYS	1	0.890	0.916	28.102	0.058	0.058	0.000	0.000	0.000	0.000
460	A	573	SER	0	-0.013	0.006	26.630	0.008	0.008	0.000	0.000	0.000	0.000
461	A	574	GLN	0	0.039	0.030	29.701	0.003	0.003	0.000	0.000	0.000	0.000
462	A	575	ASN	0	-0.085	-0.037	31.583	0.008	0.008	0.000	0.000	0.000	0.000
463	A	576	LEU	0	0.016	0.004	30.756	0.004	0.004	0.000	0.000	0.000	0.000
464	A	577	HIS	0	0.005	0.030	30.676	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	578	CYS	0	-0.021	-0.005	27.463	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	579	VAL	0	0.032	-0.002	28.250	0.004	0.004	0.000	0.000	0.000	0.000
467	A	580	MET	0	-0.029	0.013	20.910	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	581	PHE	0	0.012	-0.026	25.900	0.007	0.007	0.000	0.000	0.000	0.000
469	A	582	ARG	1	0.920	0.959	22.423	0.066	0.066	0.000	0.000	0.000	0.000
470	A	583	MET	0	0.053	0.065	27.405	0.005	0.005	0.000	0.000	0.000	0.000
471	A	584	LEU	0	-0.029	-0.022	26.496	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	585	GLU	-1	-0.912	-0.934	30.125	-0.034	-0.034	0.000	0.000	0.000	0.000
473	A	586	SER	0	-0.042	-0.008	31.667	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	587	SER	0	-0.031	-0.041	27.980	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	588	SER	0	0.031	0.027	26.194	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	589	SER	0	-0.063	-0.049	22.409	0.001	0.001	0.000	0.000	0.000	0.000
477	A	590	LYS	1	0.880	0.936	22.613	0.093	0.093	0.000	0.000	0.000	0.000
478	A	591	VAL	0	-0.041	-0.008	21.383	0.008	0.008	0.000	0.000	0.000	0.000
479	A	592	PHE	0	0.026	0.013	24.519	-0.007	-0.007	0.000	0.000	0.000	0.000
480	A	593	ILE	0	-0.033	-0.026	24.330	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	594	LEU	0	0.010	0.020	27.647	0.001	0.001	0.000	0.000	0.000	0.000
482	A	595	ARG	1	0.900	0.945	28.950	0.098	0.098	0.000	0.000	0.000	0.000
483	A	596	GLN	0	0.062	0.028	31.633	0.002	0.002	0.000	0.000	0.000	0.000
484	A	597	PRO	0	0.003	0.009	34.511	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	598	THR	0	-0.044	-0.057	34.959	0.003	0.003	0.000	0.000	0.000	0.000
486	A	599	ASP	-1	-0.836	-0.885	37.480	-0.038	-0.038	0.000	0.000	0.000	0.000
487	A	600	LEU	0	0.022	-0.005	40.605	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	601	SER	0	-0.054	-0.035	42.174	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	602	ARG	1	0.830	0.925	35.114	0.062	0.062	0.000	0.000	0.000	0.000
490	A	603	SER	0	0.033	0.018	40.957	0.001	0.001	0.000	0.000	0.000	0.000
491	A	604	ILE	0	-0.077	-0.039	33.277	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	605	ASN	0	0.014	0.010	34.025	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	606	GLU	-1	-0.715	-0.837	31.282	-0.090	-0.090	0.000	0.000	0.000	0.000
494	A	607	ALA	0	-0.030	-0.005	32.028	-0.004	-0.004	0.000	0.000	0.000	0.000
495	A	608	LEU	0	0.012	-0.002	31.411	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	609	LEU	0	0.044	0.040	28.108	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	610	ALA	0	0.025	0.016	27.930	0.000	0.000	0.000	0.000	0.000	0.000
498	A	611	VAL	0	-0.021	-0.009	23.012	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	612	THR	0	-0.027	-0.024	22.573	0.006	0.006	0.000	0.000	0.000	0.000
500	A	613	ILE	0	0.009	0.002	16.496	-0.011	-0.011	0.000	0.000	0.000	0.000
501	A	614	GLY	0	0.006	0.024	14.313	0.003	0.003	0.000	0.000	0.000	0.000
502	A	628	SER	0	-0.011	-0.008	14.707	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	629	SER	0	0.072	-0.001	12.114	0.003	0.003	0.000	0.000	0.000	0.000
504	A	630	TYR	0	-0.078	-0.038	14.759	0.030	0.030	0.000	0.000	0.000	0.000
505	A	631	SER	0	0.008	0.020	18.621	0.008	0.008	0.000	0.000	0.000	0.000
506	A	632	CYS	0	0.009	0.026	17.808	-0.009	-0.009	0.000	0.000	0.000	0.000
507	A	633	LEU	0	-0.106	-0.053	17.081	0.024	0.024	0.000	0.000	0.000	0.000
508	A	634	ASP	-1	-0.825	-0.923	17.922	-0.052	-0.052	0.000	0.000	0.000	0.000
509	A	635	ALA	0	0.054	0.026	17.321	-0.028	-0.028	0.000	0.000	0.000	0.000
510	A	636	ARG	1	0.796	0.883	17.906	0.078	0.078	0.000	0.000	0.000	0.000
511	A	637	PHE	0	0.017	0.021	18.307	-0.026	-0.026	0.000	0.000	0.000	0.000
512	A	638	TYR	0	-0.041	-0.017	14.061	-0.007	-0.007	0.000	0.000	0.000	0.000
513	A	639	ASP	-1	-0.912	-0.959	18.064	-0.167	-0.167	0.000	0.000	0.000	0.000
514	A	640	GLU	-1	-0.883	-0.943	19.593	-0.128	-0.128	0.000	0.000	0.000	0.000
515	A	641	ASP	-1	-0.807	-0.869	20.407	-0.218	-0.218	0.000	0.000	0.000	0.000
516	A	642	ILE	0	-0.052	-0.014	14.950	-0.020	-0.020	0.000	0.000	0.000	0.000
517	A	643	ILE	0	0.008	-0.004	17.265	0.023	0.023	0.000	0.000	0.000	0.000
518	A	644	THR	0	-0.023	-0.019	12.401	-0.052	-0.052	0.000	0.000	0.000	0.000
519	A	645	VAL	0	-0.008	-0.018	13.300	0.047	0.047	0.000	0.000	0.000	0.000
520	A	646	VAL	0	-0.032	-0.010	12.729	-0.042	-0.042	0.000	0.000	0.000	0.000
521	A	647	LEU	0	-0.002	-0.013	12.867	0.023	0.023	0.000	0.000	0.000	0.000
522	A	648	ARG	1	0.784	0.865	14.309	0.082	0.082	0.000	0.000	0.000	0.000
523	A	649	ASP	-1	-0.733	-0.860	12.571	-0.235	-0.235	0.000	0.000	0.000	0.000
524	A	650	ASN	0	-0.073	-0.047	14.783	0.033	0.033	0.000	0.000	0.000	0.000
525	A	651	SER	0	-0.099	-0.039	13.653	0.033	0.033	0.000	0.000	0.000	0.000
526	A	652	GLU	-1	-0.808	-0.907	15.998	-0.029	-0.029	0.000	0.000	0.000	0.000
527	A	653	PRO	0	-0.100	-0.038	14.628	0.013	0.013	0.000	0.000	0.000	0.000
528	A	654	GLU	-1	-0.912	-0.970	9.883	0.265	0.265	0.000	0.000	0.000	0.000
529	A	655	GLY	0	0.040	0.029	12.605	-0.041	-0.041	0.000	0.000	0.000	0.000
530	A	656	LYS	1	0.808	0.921	13.352	-0.014	-0.014	0.000	0.000	0.000	0.000
531	A	657	ASP	-1	-0.849	-0.935	8.546	-0.417	-0.417	0.000	0.000	0.000	0.000
532	A	658	ARG	1	0.912	0.983	7.382	0.106	0.106	0.000	0.000	0.000	0.000
533	A	659	VAL	0	-0.013	-0.014	7.845	-0.250	-0.250	0.000	0.000	0.000	0.000
534	A	660	LEU	0	-0.031	-0.005	9.688	0.115	0.115	0.000	0.000	0.000	0.000
535	A	661	SER	0	-0.012	-0.019	12.440	-0.058	-0.058	0.000	0.000	0.000	0.000
536	A	662	GLN	0	0.041	0.009	15.068	0.045	0.045	0.000	0.000	0.000	0.000
537	A	663	LEU	0	0.009	0.001	18.293	0.011	0.011	0.000	0.000	0.000	0.000
538	A	664	SER	0	-0.001	-0.034	21.707	0.023	0.023	0.000	0.000	0.000	0.000
539	A	665	LEU	0	-0.065	-0.034	19.188	0.012	0.012	0.000	0.000	0.000	0.000
540	A	666	SER	0	-0.038	-0.004	23.007	0.012	0.012	0.000	0.000	0.000	0.000
541	A	667	GLN	0	0.004	-0.014	25.082	0.019	0.019	0.000	0.000	0.000	0.000
542	A	668	LEU	0	0.046	0.038	28.169	0.006	0.006	0.000	0.000	0.000	0.000
543	A	669	TYR	0	-0.113	-0.056	27.740	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	670	SER	0	-0.030	-0.026	32.567	0.004	0.004	0.000	0.000	0.000	0.000
545	A	671	ASP	-1	-0.898	-0.940	35.362	-0.066	-0.066	0.000	0.000	0.000	0.000
546	A	672	GLU	-1	-0.886	-0.929	34.074	-0.088	-0.088	0.000	0.000	0.000	0.000
547	A	673	GLU	-1	-0.954	-0.980	37.836	-0.058	-0.058	0.000	0.000	0.000	0.000
548	A	674	THR	0	-0.134	-0.061	41.446	0.005	0.005	0.000	0.000	0.000	0.000
549	A	675	GLU	-1	-0.914	-0.963	39.892	-0.055	-0.055	0.000	0.000	0.000	0.000
550	A	676	ASP	-1	-0.882	-0.943	38.014	-0.066	-0.066	0.000	0.000	0.000	0.000
551	A	677	GLU	-1	-0.902	-0.961	35.490	-0.062	-0.062	0.000	0.000	0.000	0.000
552	A	678	PHE	0	-0.078	-0.059	38.324	0.002	0.002	0.000	0.000	0.000	0.000
553	A	679	THR	0	-0.019	0.000	40.726	0.004	0.004	0.000	0.000	0.000	0.000
554	A	680	TRP	0	-0.031	0.004	37.326	0.004	0.004	0.000	0.000	0.000	0.000
555	A	681	ASP	-1	-0.755	-0.837	41.791	-0.031	-0.031	0.000	0.000	0.000	0.000
556	A	682	THR	0	0.036	0.009	41.479	0.000	0.000	0.000	0.000	0.000	0.000
557	A	683	SER	0	-0.150	-0.102	43.250	0.002	0.002	0.000	0.000	0.000	0.000
558	A	684	LYS	1	0.815	0.894	44.134	0.032	0.032	0.000	0.000	0.000	0.000
559	A	685	ARG	1	0.778	0.859	39.008	0.028	0.028	0.000	0.000	0.000	0.000
560	A	686	LEU	0	0.003	0.009	34.154	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	687	GLU	-1	-0.850	-0.954	34.713	-0.043	-0.043	0.000	0.000	0.000	0.000
562	A	688	GLU	-1	-0.841	-0.906	36.979	-0.034	-0.034	0.000	0.000	0.000	0.000
563	A	689	GLN	0	-0.070	-0.023	39.359	0.001	0.001	0.000	0.000	0.000	0.000
564	A	690	HIS	0	-0.008	-0.015	34.303	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	691	SER	0	-0.089	-0.054	35.073	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	692	ASP	-1	-0.916	-0.960	37.077	-0.052	-0.052	0.000	0.000	0.000	0.000
567	A	693	ILE	0	0.004	0.031	32.252	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	694	PRO	0	0.052	0.033	32.792	-0.003	-0.003	0.000	0.000	0.000	0.000
569	A	695	THR	0	-0.053	-0.020	28.914	-0.009	-0.009	0.000	0.000	0.000	0.000
570	A	696	ARG	1	0.808	0.858	26.361	0.102	0.102	0.000	0.000	0.000	0.000
571	A	697	THR	0	-0.023	-0.008	22.818	0.003	0.003	0.000	0.000	0.000	0.000
572	A	698	VAL	0	0.009	0.019	18.905	-0.003	-0.003	0.000	0.000	0.000	0.000
573	A	699	PHE	0	-0.005	-0.011	16.755	-0.005	-0.005	0.000	0.000	0.000	0.000
574	A	700	LEU	0	-0.006	-0.004	12.051	-0.006	-0.006	0.000	0.000	0.000	0.000
575	A	701	GLU	-1	-0.760	-0.851	10.892	-0.637	-0.637	0.000	0.000	0.000	0.000
576	A	702	ASN	0	-0.073	-0.063	6.823	-0.297	-0.297	0.000	0.000	0.000	0.000
577	A	703	GLN	0	0.003	-0.004	8.950	0.043	0.043	0.000	0.000	0.000	0.000
578	A	704	GLY	0	0.079	0.049	7.421	0.113	0.113	0.000	0.000	0.000	0.000
579	A	705	ARG	1	0.767	0.885	4.961	0.883	0.883	0.000	0.000	0.000	0.000
580	A	706	LEU	0	-0.036	-0.006	3.362	-1.744	-0.715	0.030	-0.352	-0.707	-0.002
581	A	707	LEU	0	0.077	0.045	4.735	0.088	0.195	-0.001	-0.012	-0.094	0.000
582	A	708	GLU	-1	-0.942	-0.996	6.972	0.530	0.530	0.000	0.000	0.000	0.000
583	A	709	ASN	0	0.018	0.013	9.735	-0.068	-0.068	0.000	0.000	0.000	0.000
584	A	710	MET	0	-0.064	0.005	12.470	-0.048	-0.048	0.000	0.000	0.000	0.000
585	A	711	LYS	1	1.003	0.975	14.619	-0.079	-0.079	0.000	0.000	0.000	0.000
586	A	712	ALA	0	0.033	0.014	13.574	-0.008	-0.008	0.000	0.000	0.000	0.000
587	A	713	HIS	0	0.029	-0.010	15.741	0.002	0.002	0.000	0.000	0.000	0.000
588	A	714	TYR	0	0.049	0.024	17.357	-0.011	-0.011	0.000	0.000	0.000	0.000
589	A	715	VAL	0	0.014	0.008	13.632	0.019	0.019	0.000	0.000	0.000	0.000
590	A	716	SER	0	-0.006	0.013	16.737	-0.009	-0.009	0.000	0.000	0.000	0.000
591	A	717	VAL	0	-0.001	-0.012	14.710	0.016	0.016	0.000	0.000	0.000	0.000
592	A	718	ASN	0	-0.023	-0.007	17.098	-0.005	-0.005	0.000	0.000	0.000	0.000
593	A	719	GLY	0	0.079	0.037	17.650	-0.005	-0.005	0.000	0.000	0.000	0.000
594	A	720	ILE	0	0.014	0.004	18.194	-0.013	-0.013	0.000	0.000	0.000	0.000
595	A	721	ARG	1	0.772	0.875	19.142	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	722	LYS	1	0.887	0.953	13.385	0.314	0.314	0.000	0.000	0.000	0.000
597	A	723	VAL	0	0.007	0.015	13.711	0.013	0.013	0.000	0.000	0.000	0.000
598	A	724	ALA	0	0.034	0.002	11.927	-0.039	-0.039	0.000	0.000	0.000	0.000
599	A	725	CYS	0	-0.082	-0.034	14.054	0.071	0.071	0.000	0.000	0.000	0.000
600	A	726	VAL	0	0.019	0.017	11.284	-0.038	-0.038	0.000	0.000	0.000	0.000
601	A	727	LEU	0	0.008	0.009	14.713	0.042	0.042	0.000	0.000	0.000	0.000
602	A	728	SER	0	0.032	0.019	17.501	-0.023	-0.023	0.000	0.000	0.000	0.000
603	A	729	SER	0	0.011	-0.013	18.537	-0.008	-0.008	0.000	0.000	0.000	0.000
604	A	730	ASN	0	-0.054	-0.014	21.317	0.012	0.012	0.000	0.000	0.000	0.000
605	A	731	LEU	0	0.030	-0.009	20.572	0.003	0.003	0.000	0.000	0.000	0.000
606	A	732	ARG	1	0.819	0.955	21.800	-0.038	-0.038	0.000	0.000	0.000	0.000
607	A	733	HIS	0	-0.019	-0.018	15.789	-0.027	-0.027	0.000	0.000	0.000	0.000
608	A	734	VAL	0	-0.012	-0.014	16.918	-0.011	-0.011	0.000	0.000	0.000	0.000
609	A	735	ARG	1	0.868	0.912	10.080	-0.575	-0.575	0.000	0.000	0.000	0.000
610	A	736	VAL	0	-0.012	0.001	13.076	-0.053	-0.053	0.000	0.000	0.000	0.000
611	A	737	PHE	0	0.034	-0.013	6.969	0.030	0.030	0.000	0.000	0.000	0.000
612	A	738	GLU	-1	-0.826	-0.891	10.018	0.114	0.114	0.000	0.000	0.000	0.000
613	A	739	MET	0	-0.048	-0.030	9.104	0.016	0.016	0.000	0.000	0.000	0.000
614	A	740	ASP	-1	-0.929	-0.952	10.060	-0.293	-0.293	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)