FMO DATABASE

FMODB ID: GQKR1

Calculation Name: 1I5P-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I5P

Chain ID: A

ChEMBL ID:

UniProt ID: P0A377

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	632
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-15137570.87284
FMO2-HF: Nuclear repulsion	14889860.595732
FMO2-HF: Total energy	-247710.277108
FMO2-MP2: Total energy	-248439.63378

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.067	-2.585	6.63	-4.924	-8.187	-0.018

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASN	0	0.081	0.027	3.722	-2.292	0.386	-0.005	-1.511	-1.162	0.005
4	A	4	VAL	0	0.015	0.029	2.099	0.153	-0.913	5.384	-1.023	-3.294	-0.002
5	A	5	LEU	0	0.020	-0.005	2.757	-3.812	-1.254	0.470	-1.353	-1.674	-0.016
6	A	6	ASN	0	0.030	-0.009	2.537	-3.553	-1.371	0.781	-1.025	-1.939	-0.005
7	A	7	SER	0	-0.030	-0.018	5.937	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.074	0.046	9.540	0.081	0.081	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.736	0.862	12.173	0.095	0.095	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.009	-0.027	15.416	0.035	0.035	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.002	0.013	15.886	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.112	0.043	14.179	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.074	-0.044	13.847	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.839	-0.913	11.591	0.500	0.500	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.028	0.029	7.318	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.004	0.015	9.340	-0.130	-0.130	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.012	-0.029	12.012	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.026	-0.020	11.172	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.031	-0.009	6.082	-0.114	-0.114	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.047	-0.011	7.438	-0.255	-0.255	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.022	-0.018	9.679	0.170	0.170	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.777	-0.869	11.123	-0.783	-0.783	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.024	-0.012	11.366	0.056	0.056	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.007	-0.007	13.793	0.026	0.026	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.008	0.008	16.960	0.095	0.095	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.016	0.007	18.682	0.067	0.067	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.854	-0.958	20.091	-0.503	-0.503	0.000	0.000	0.000	0.000
28	A	28	HIS	1	0.800	0.871	17.054	0.559	0.559	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.828	0.916	21.882	0.375	0.375	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.013	0.009	24.408	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.069	0.014	28.115	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.891	-0.943	30.711	-0.142	-0.142	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.004	0.001	25.652	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.017	0.011	26.127	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.017	-0.011	28.705	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.911	0.947	30.499	0.139	0.139	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.840	-0.908	24.672	-0.266	-0.266	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.012	0.005	28.410	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.036	-0.023	31.220	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.794	-0.881	30.458	-0.106	-0.106	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.037	-0.018	28.872	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.740	0.854	31.097	0.138	0.138	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.785	0.877	33.296	0.107	0.107	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.093	-0.043	31.347	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.768	-0.876	28.890	-0.166	-0.166	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.070	-0.050	31.633	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.004	0.020	32.643	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.022	-0.022	33.299	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.004	-0.007	36.829	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.034	-0.003	34.819	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.100	0.062	37.213	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.039	0.004	34.693	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.033	0.021	34.621	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.017	0.012	34.410	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.063	0.033	31.852	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.007	0.008	31.338	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.001	0.003	32.914	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.001	-0.003	31.206	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.019	-0.018	28.696	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.001	-0.012	29.601	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.018	-0.011	32.224	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.010	-0.006	26.446	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.865	0.940	25.091	0.311	0.311	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.798	0.932	29.123	0.191	0.191	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.015	-0.005	29.851	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.004	0.006	27.206	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.024	0.007	27.091	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.018	0.008	29.468	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.022	0.011	31.251	0.016	0.016	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.036	-0.010	33.174	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.865	0.916	34.752	0.186	0.186	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.854	0.932	38.100	0.128	0.128	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.069	-0.055	36.522	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.009	-0.009	39.302	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.018	-0.008	42.612	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.822	-0.927	36.736	-0.167	-0.167	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.016	-0.002	38.398	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.039	-0.026	40.074	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.014	0.003	42.102	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.046	-0.014	35.790	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.008	-0.018	39.947	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.032	-0.027	41.924	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.019	0.028	42.525	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.005	-0.015	44.354	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.018	0.010	47.228	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.050	-0.020	47.310	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.020	-0.002	47.426	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.052	0.023	44.571	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.032	0.024	40.616	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.007	0.017	43.846	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.032	-0.026	45.652	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.888	-0.953	42.502	-0.111	-0.111	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.057	0.043	40.921	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.028	0.019	43.681	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.891	0.942	46.887	0.086	0.086	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.772	-0.876	41.376	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.010	-0.029	43.577	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.858	-0.930	44.495	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.031	-0.013	45.269	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.024	-0.003	39.157	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.043	-0.031	43.332	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.018	0.004	45.960	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.035	-0.009	48.525	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.872	0.910	50.570	0.078	0.078	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.019	0.004	51.890	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.038	0.047	54.752	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.057	-0.006	57.954	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.892	-0.939	59.989	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.029	-0.035	54.775	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.024	0.007	54.136	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.011	0.006	55.912	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.891	0.940	57.103	0.079	0.079	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.050	0.015	51.347	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.011	-0.017	53.360	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.013	0.005	54.563	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.771	-0.880	53.307	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.042	-0.011	48.491	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.011	0.000	51.317	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.004	-0.008	53.850	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.001	0.003	47.997	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.053	0.026	49.281	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.022	-0.005	50.332	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.061	0.025	52.905	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.033	0.014	46.540	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.854	0.950	49.464	0.083	0.083	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.909	-0.972	50.433	-0.080	-0.080	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.013	0.009	47.554	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.029	-0.008	45.951	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.071	0.038	49.091	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.008	-0.001	51.617	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.032	-0.001	47.884	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.817	-0.912	47.612	-0.106	-0.106	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.014	-0.014	50.178	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.041	-0.016	52.636	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.032	-0.020	47.836	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.052	-0.015	50.934	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.008	0.009	52.967	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.027	-0.021	54.539	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.056	-0.024	54.749	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.012	-0.002	59.153	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.021	0.010	59.889	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.047	-0.021	56.754	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.114	0.072	58.832	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.054	0.041	56.903	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.067	-0.084	57.901	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.122	0.093	51.072	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.055	0.018	54.171	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.074	-0.012	55.234	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.041	0.000	54.096	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.042	-0.017	50.640	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.003	-0.013	53.016	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.020	-0.006	55.739	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.001	0.010	50.233	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.094	0.063	50.418	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.036	-0.022	52.544	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.016	-0.010	54.274	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.009	0.001	47.031	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.059	-0.022	51.608	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.006	0.004	53.455	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.809	0.891	52.410	0.090	0.090	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.004	0.010	47.118	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.076	0.036	50.831	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.068	-0.031	53.138	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.051	-0.022	48.618	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.016	-0.014	48.496	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.003	0.016	51.252	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.046	0.008	53.482	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.022	-0.003	54.248	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.022	-0.008	51.829	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.025	-0.010	49.114	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.036	0.011	43.373	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.025	-0.003	45.482	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.012	0.000	46.759	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.016	0.026	42.150	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.014	0.004	41.366	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.005	0.006	42.416	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.010	-0.003	44.394	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.020	0.016	39.903	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.029	0.000	38.150	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.003	-0.003	42.058	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.001	-0.001	42.538	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.017	0.013	37.802	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.035	0.016	40.981	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.008	0.026	43.662	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.018	-0.003	40.623	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.034	-0.045	39.877	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.021	0.002	41.311	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.018	-0.008	44.262	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.848	0.906	34.448	0.217	0.217	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.758	-0.858	41.301	-0.157	-0.157	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.015	-0.003	43.062	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.075	-0.036	42.107	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.081	-0.049	37.760	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.050	-0.013	41.752	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.010	0.004	44.390	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.891	-0.944	46.127	-0.116	-0.116	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.922	-0.965	43.502	-0.127	-0.127	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.042	-0.039	45.463	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.013	0.018	49.876	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.080	-0.028	49.437	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.022	0.014	51.816	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.091	0.022	51.411	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.004	-0.001	51.841	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.011	0.005	51.411	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.042	0.029	45.573	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.894	0.942	46.460	0.129	0.129	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.004	0.003	49.231	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.038	-0.007	47.078	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.876	0.950	42.170	0.148	0.148	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.845	-0.919	44.956	-0.137	-0.137	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.053	-0.022	46.998	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.044	0.034	39.621	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.919	0.982	42.436	0.152	0.152	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.031	-0.042	43.486	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.053	0.023	45.784	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.002	-0.005	39.259	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.852	0.945	42.114	0.131	0.131	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.867	-0.930	43.712	-0.131	-0.131	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.021	-0.058	43.305	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.012	-0.012	39.933	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.021	0.009	41.478	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.008	0.026	43.708	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	CYS	0	-0.006	0.004	40.863	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.014	0.009	38.686	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.005	-0.008	41.394	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.030	-0.015	44.764	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.020	0.008	37.161	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	GLN	0	0.002	-0.004	40.564	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.050	-0.022	42.907	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.001	-0.001	44.305	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.017	0.006	37.620	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.915	0.942	42.805	0.122	0.122	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.021	0.008	45.157	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.041	-0.009	40.950	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.006	-0.016	44.778	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.009	0.021	40.987	0.007	0.007	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.919	0.974	40.336	0.090	0.090	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.041	0.016	33.060	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	HIS	1	0.841	0.930	34.656	0.133	0.133	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.823	-0.923	36.509	-0.124	-0.124	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.069	-0.016	36.892	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.041	-0.035	31.354	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.797	-0.899	34.380	-0.160	-0.160	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.017	0.020	35.957	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.883	0.938	29.671	0.254	0.254	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.022	-0.016	31.808	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.014	-0.010	33.623	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	MET	0	0.022	0.000	36.638	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.025	-0.022	31.359	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.003	30.138	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.037	-0.021	33.701	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.018	-0.017	36.755	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.005	-0.020	34.434	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.899	-0.936	29.021	-0.322	-0.322	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.052	-0.014	32.601	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.015	0.015	35.448	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.022	-0.019	31.028	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.043	-0.005	30.405	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	259	TRP	0	0.018	-0.002	33.155	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.015	0.014	34.897	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.017	-0.012	29.496	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.038	0.028	33.583	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.801	0.917	35.391	0.231	0.231	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.005	-0.033	31.719	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.093	0.041	32.695	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.004	0.020	28.307	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.008	0.006	26.136	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	268	MET	0	0.022	0.008	19.057	0.011	0.011	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.020	-0.015	23.686	-0.031	-0.031	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.068	-0.043	19.190	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.016	-0.025	20.224	-0.058	-0.058	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.086	0.048	22.350	0.026	0.026	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.009	0.008	24.930	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.004	0.016	23.678	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.017	0.036	26.146	0.028	0.028	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.011	-0.004	26.667	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.031	0.028	28.264	0.016	0.016	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.048	0.010	29.286	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.027	0.020	31.814	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.028	-0.014	33.499	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.081	0.029	36.672	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.061	-0.040	39.322	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLN	0	0.039	0.052	37.725	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.087	0.056	34.472	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.007	-0.015	38.914	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.031	0.042	39.776	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.008	-0.010	41.194	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.019	-0.023	38.008	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.050	0.019	41.815	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.043	0.017	40.859	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.019	-0.018	40.411	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.013	0.003	39.213	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	TRP	0	-0.040	-0.026	32.134	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.014	-0.005	34.883	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.031	0.017	33.764	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.020	0.027	32.711	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	297	TYR	0	0.035	0.033	30.218	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.052	-0.025	28.891	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.001	0.000	28.335	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	300	PHE	0	-0.031	-0.042	26.805	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.085	-0.055	24.129	-0.052	-0.052	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.006	0.012	23.205	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.025	-0.024	18.998	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.009	0.003	18.703	-0.053	-0.053	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.042	0.003	17.700	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.037	-0.016	14.471	-0.114	-0.114	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.011	0.018	8.891	0.034	0.034	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.037	-0.006	12.795	0.046	0.046	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.016	-0.013	12.538	-0.027	-0.027	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.026	-0.026	13.978	0.071	0.071	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.040	0.007	17.278	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.030	-0.024	20.662	0.026	0.026	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.065	0.009	22.693	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.038	-0.020	26.452	0.015	0.015	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.863	0.950	25.767	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.031	-0.016	31.059	0.012	0.012	0.000	0.000	0.000	0.000
317	A	317	SER	0	0.035	-0.022	34.593	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.036	-0.004	36.604	0.006	0.006	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.042	-0.013	40.279	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	PHE	0	-0.029	0.005	43.110	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	PRO	0	0.070	0.026	46.368	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.015	0.017	49.466	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.035	0.022	51.889	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.014	-0.019	55.134	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.020	-0.009	58.091	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.025	-0.003	54.808	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.037	0.022	54.831	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.000	-0.010	50.717	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.037	-0.039	47.052	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.022	0.012	45.254	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.015	0.017	39.652	0.004	0.004	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.058	-0.027	39.056	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	333	HIS	0	0.013	0.042	34.455	0.004	0.004	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.018	-0.022	34.835	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.012	0.004	28.219	0.008	0.008	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.006	-0.009	32.029	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.007	-0.007	30.000	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.034	0.013	26.199	0.007	0.007	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.965	0.993	22.449	0.135	0.135	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.023	0.025	19.394	0.016	0.016	0.000	0.000	0.000	0.000
341	A	341	ASN	0	0.004	-0.009	16.691	0.004	0.004	0.000	0.000	0.000	0.000
342	A	342	TYR	0	0.011	-0.051	14.644	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	343	SER	0	0.019	0.011	9.831	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.027	0.001	10.997	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	345	GLY	0	-0.040	-0.008	12.598	0.103	0.103	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.002	0.019	15.035	0.068	0.068	0.000	0.000	0.000	0.000
347	A	347	SER	0	0.004	-0.010	17.386	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.005	-0.003	20.157	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	349	GLY	0	-0.003	0.006	23.175	0.021	0.021	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.045	-0.028	26.326	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	351	ILE	0	-0.002	0.007	26.512	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.015	0.008	30.050	0.010	0.010	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.020	-0.007	33.210	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	THR	0	-0.054	-0.020	31.966	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	ASN	0	-0.010	-0.001	32.996	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.018	0.000	32.577	0.010	0.010	0.000	0.000	0.000	0.000
357	A	357	ASN	0	0.019	0.013	29.507	-0.011	-0.011	0.000	0.000	0.000	0.000
358	A	358	HIS	0	-0.040	0.014	25.661	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	ASN	0	0.022	0.002	26.974	0.005	0.005	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.041	-0.025	23.441	0.015	0.015	0.000	0.000	0.000	0.000
361	A	361	ASN	0	0.057	0.011	19.086	-0.049	-0.049	0.000	0.000	0.000	0.000
362	A	406	CYS	0	-0.126	-0.029	19.297	0.049	0.049	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.105	0.032	14.468	-0.023	-0.023	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.003	-0.001	11.047	0.027	0.027	0.000	0.000	0.000	0.000
365	A	365	VAL	0	-0.135	-0.020	11.616	-0.029	-0.029	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.103	0.062	8.389	0.149	0.149	0.000	0.000	0.000	0.000
367	A	367	PRO	0	0.051	0.002	4.164	-0.108	0.022	0.000	-0.012	-0.118	0.000
368	A	368	PRO	0	0.021	0.061	6.849	0.016	0.016	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.066	-0.024	6.938	0.101	0.101	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.031	-0.021	6.500	0.155	0.155	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.005	-0.027	8.582	0.215	0.215	0.000	0.000	0.000	0.000
372	A	372	PRO	0	0.006	0.033	11.691	0.092	0.092	0.000	0.000	0.000	0.000
373	A	373	PHE	0	0.024	-0.006	13.804	0.098	0.098	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.012	0.003	17.313	-0.041	-0.041	0.000	0.000	0.000	0.000
375	A	375	ARG	1	0.813	0.895	20.069	0.202	0.202	0.000	0.000	0.000	0.000
376	A	376	SER	0	0.025	0.004	22.649	0.007	0.007	0.000	0.000	0.000	0.000
377	A	377	TRP	0	-0.001	0.009	23.776	0.005	0.005	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.001	-0.006	26.838	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.763	-0.848	30.365	-0.115	-0.115	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.078	-0.034	33.697	0.007	0.007	0.000	0.000	0.000	0.000
381	A	381	GLY	0	0.021	-0.021	36.363	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	382	THR	0	-0.070	-0.032	39.559	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.801	-0.854	40.055	-0.045	-0.045	0.000	0.000	0.000	0.000
384	A	384	ARG	1	0.949	0.945	43.321	0.039	0.039	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.855	-0.928	43.982	-0.024	-0.024	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.044	-0.016	48.617	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	VAL	0	0.003	-0.006	51.674	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.004	-0.009	52.443	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.004	0.018	46.400	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.065	-0.016	46.077	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	391	THR	0	0.051	0.011	39.646	0.004	0.004	0.000	0.000	0.000	0.000
392	A	392	ASN	0	-0.016	0.008	40.683	-0.006	-0.006	0.000	0.000	0.000	0.000
393	A	393	TRP	0	0.000	0.008	34.824	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.017	-0.001	32.541	0.003	0.003	0.000	0.000	0.000	0.000
395	A	395	THR	0	-0.007	-0.010	29.661	0.002	0.002	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.817	-0.917	27.600	-0.128	-0.128	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.064	-0.031	24.272	0.005	0.005	0.000	0.000	0.000	0.000
398	A	398	PHE	0	0.034	-0.013	20.652	-0.021	-0.021	0.000	0.000	0.000	0.000
399	A	399	GLN	0	0.054	0.030	19.954	0.053	0.053	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.073	-0.068	14.748	-0.020	-0.020	0.000	0.000	0.000	0.000
401	A	401	THR	0	0.051	0.021	13.701	0.050	0.050	0.000	0.000	0.000	0.000
402	A	402	LEU	0	0.096	0.084	13.373	0.042	0.042	0.000	0.000	0.000	0.000
403	A	403	SER	0	0.004	0.034	16.373	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.064	-0.052	15.200	0.028	0.028	0.000	0.000	0.000	0.000
405	A	405	ARG	1	0.911	0.943	18.321	0.053	0.053	0.000	0.000	0.000	0.000
406	A	407	GLY	0	0.080	0.027	21.697	-0.030	-0.030	0.000	0.000	0.000	0.000
407	A	408	ALA	0	-0.071	-0.006	24.147	0.022	0.022	0.000	0.000	0.000	0.000
408	A	409	PHE	0	-0.004	-0.011	27.543	0.019	0.019	0.000	0.000	0.000	0.000
409	A	410	SER	0	0.004	-0.006	28.448	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	411	ALA	0	0.011	0.013	27.330	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	412	ARG	1	0.814	0.883	29.387	0.063	0.063	0.000	0.000	0.000	0.000
412	A	413	GLY	0	0.011	0.016	32.436	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	414	ASN	0	0.017	0.006	32.925	0.002	0.002	0.000	0.000	0.000	0.000
414	A	415	SER	0	-0.062	-0.008	27.707	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	416	ASN	0	-0.015	-0.039	27.190	0.005	0.005	0.000	0.000	0.000	0.000
416	A	417	TYR	0	0.044	-0.004	22.243	-0.021	-0.021	0.000	0.000	0.000	0.000
417	A	418	PHE	0	0.022	0.026	25.130	0.020	0.020	0.000	0.000	0.000	0.000
418	A	419	PRO	0	0.068	0.035	24.621	-0.029	-0.029	0.000	0.000	0.000	0.000
419	A	420	ASP	-1	-0.852	-0.919	21.949	-0.361	-0.361	0.000	0.000	0.000	0.000
420	A	421	TYR	0	-0.056	-0.021	21.870	-0.041	-0.041	0.000	0.000	0.000	0.000
421	A	422	PHE	0	0.013	-0.007	16.450	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	423	ILE	0	-0.045	-0.019	19.199	0.014	0.014	0.000	0.000	0.000	0.000
423	A	424	ARG	1	0.860	0.929	13.175	0.831	0.831	0.000	0.000	0.000	0.000
424	A	425	ASN	0	0.056	0.048	17.812	-0.048	-0.048	0.000	0.000	0.000	0.000
425	A	426	ILE	0	-0.006	0.004	20.103	0.036	0.036	0.000	0.000	0.000	0.000
426	A	427	SER	0	0.031	0.019	22.541	0.003	0.003	0.000	0.000	0.000	0.000
427	A	428	GLY	0	0.034	0.008	25.668	0.012	0.012	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.039	-0.011	29.101	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.025	0.017	32.654	0.006	0.006	0.000	0.000	0.000	0.000
430	A	431	LEU	0	-0.043	-0.020	35.169	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	432	VAL	0	0.003	-0.001	38.451	0.000	0.000	0.000	0.000	0.000	0.000
432	A	433	ILE	0	-0.005	-0.002	35.240	0.000	0.000	0.000	0.000	0.000	0.000
433	A	434	ARG	1	0.979	0.988	38.661	0.109	0.109	0.000	0.000	0.000	0.000
434	A	435	ASN	0	0.079	0.032	40.340	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	436	GLU	-1	-0.896	-0.972	41.391	-0.100	-0.100	0.000	0.000	0.000	0.000
436	A	437	ASP	-1	-0.882	-0.943	36.494	-0.142	-0.142	0.000	0.000	0.000	0.000
437	A	438	LEU	0	-0.034	-0.013	37.535	-0.010	-0.010	0.000	0.000	0.000	0.000
438	A	439	THR	0	-0.059	-0.016	39.145	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	440	ARG	1	0.890	0.955	37.654	0.120	0.120	0.000	0.000	0.000	0.000
440	A	441	PRO	0	0.044	0.035	34.659	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	442	LEU	0	-0.009	-0.001	28.941	0.006	0.006	0.000	0.000	0.000	0.000
442	A	443	HIS	0	-0.016	0.008	28.047	0.013	0.013	0.000	0.000	0.000	0.000
443	A	444	TYR	0	-0.037	-0.057	21.486	-0.011	-0.011	0.000	0.000	0.000	0.000
444	A	445	ASN	0	0.015	-0.002	20.596	0.024	0.024	0.000	0.000	0.000	0.000
445	A	446	GLN	0	0.024	0.028	24.561	0.010	0.010	0.000	0.000	0.000	0.000
446	A	447	ILE	0	0.005	0.008	23.210	0.002	0.002	0.000	0.000	0.000	0.000
447	A	448	ARG	1	0.781	0.860	27.245	0.189	0.189	0.000	0.000	0.000	0.000
448	A	449	ASN	0	-0.002	-0.004	29.697	-0.017	-0.017	0.000	0.000	0.000	0.000
449	A	450	ILE	0	0.007	0.019	31.200	0.007	0.007	0.000	0.000	0.000	0.000
450	A	451	GLU	-1	-0.798	-0.915	33.368	-0.081	-0.081	0.000	0.000	0.000	0.000
451	A	452	SER	0	-0.018	-0.013	35.690	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	453	PRO	0	0.007	0.006	39.049	0.003	0.003	0.000	0.000	0.000	0.000
453	A	454	SER	0	0.129	0.016	42.193	0.003	0.003	0.000	0.000	0.000	0.000
454	A	455	GLY	0	0.002	0.007	43.727	0.000	0.000	0.000	0.000	0.000	0.000
455	A	456	THR	0	-0.057	-0.021	41.752	0.001	0.001	0.000	0.000	0.000	0.000
456	A	457	PRO	0	-0.084	-0.023	38.819	0.000	0.000	0.000	0.000	0.000	0.000
457	A	458	GLY	0	0.011	0.027	39.028	0.006	0.006	0.000	0.000	0.000	0.000
458	A	459	GLY	0	-0.008	-0.026	37.116	0.003	0.003	0.000	0.000	0.000	0.000
459	A	460	ALA	0	-0.007	-0.011	36.051	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	461	ARG	1	0.898	0.958	35.121	0.066	0.066	0.000	0.000	0.000	0.000
461	A	462	ALA	0	0.018	0.015	30.236	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	463	TYR	0	-0.046	-0.053	31.788	0.006	0.006	0.000	0.000	0.000	0.000
463	A	464	LEU	0	0.001	-0.004	25.153	-0.012	-0.012	0.000	0.000	0.000	0.000
464	A	465	VAL	0	-0.023	-0.011	27.288	0.008	0.008	0.000	0.000	0.000	0.000
465	A	466	SER	0	-0.022	0.017	24.077	-0.015	-0.015	0.000	0.000	0.000	0.000
466	A	467	VAL	0	-0.018	-0.017	22.447	0.020	0.020	0.000	0.000	0.000	0.000
467	A	468	HIS	0	-0.028	-0.024	22.007	-0.055	-0.055	0.000	0.000	0.000	0.000
468	A	469	ASN	0	-0.016	-0.053	20.614	-0.019	-0.019	0.000	0.000	0.000	0.000
469	A	470	ARG	1	1.013	1.025	20.673	0.319	0.319	0.000	0.000	0.000	0.000
470	A	471	LYS	1	0.792	0.898	15.688	0.849	0.849	0.000	0.000	0.000	0.000
471	A	472	ASN	0	0.006	0.005	14.796	-0.090	-0.090	0.000	0.000	0.000	0.000
472	A	473	ASN	0	0.089	0.075	13.719	-0.112	-0.112	0.000	0.000	0.000	0.000
473	A	474	ILE	0	-0.034	-0.017	9.730	0.013	0.013	0.000	0.000	0.000	0.000
474	A	475	TYR	0	-0.012	-0.010	5.725	-0.133	-0.133	0.000	0.000	0.000	0.000
475	A	476	ALA	0	0.030	-0.014	5.140	-0.680	-0.680	0.000	0.000	0.000	0.000
476	A	477	ALA	0	-0.005	-0.009	6.048	0.794	0.794	0.000	0.000	0.000	0.000
477	A	478	ASN	0	-0.007	-0.010	6.764	-0.743	-0.743	0.000	0.000	0.000	0.000
478	A	479	GLU	-1	-0.906	-0.949	8.572	-0.972	-0.972	0.000	0.000	0.000	0.000
479	A	480	ASN	0	-0.041	-0.014	9.431	0.072	0.072	0.000	0.000	0.000	0.000
480	A	481	GLY	0	0.013	-0.002	10.762	0.182	0.182	0.000	0.000	0.000	0.000
481	A	482	THR	0	-0.086	-0.053	11.758	-0.034	-0.034	0.000	0.000	0.000	0.000
482	A	483	MET	0	-0.001	0.005	11.259	-0.304	-0.304	0.000	0.000	0.000	0.000
483	A	484	ILE	0	-0.033	0.025	8.063	0.187	0.187	0.000	0.000	0.000	0.000
484	A	485	HIS	0	-0.020	-0.012	11.720	-0.120	-0.120	0.000	0.000	0.000	0.000
485	A	486	LEU	0	-0.004	0.000	11.549	-0.100	-0.100	0.000	0.000	0.000	0.000
486	A	487	ALA	0	-0.006	0.015	14.017	0.132	0.132	0.000	0.000	0.000	0.000
487	A	488	PRO	0	-0.004	-0.009	16.323	-0.057	-0.057	0.000	0.000	0.000	0.000
488	A	489	GLU	-1	-0.883	-0.938	15.248	-0.741	-0.741	0.000	0.000	0.000	0.000
489	A	490	ASP	-1	-0.858	-0.901	18.191	-0.377	-0.377	0.000	0.000	0.000	0.000
490	A	491	TYR	0	-0.078	-0.051	21.844	-0.018	-0.018	0.000	0.000	0.000	0.000
491	A	492	THR	0	-0.030	-0.028	23.207	0.046	0.046	0.000	0.000	0.000	0.000
492	A	493	GLY	0	0.000	-0.015	23.388	-0.038	-0.038	0.000	0.000	0.000	0.000
493	A	494	PHE	0	-0.025	-0.015	19.377	-0.027	-0.027	0.000	0.000	0.000	0.000
494	A	495	THR	0	0.031	0.018	22.951	0.005	0.005	0.000	0.000	0.000	0.000
495	A	496	ILE	0	-0.014	0.007	18.800	-0.066	-0.066	0.000	0.000	0.000	0.000
496	A	497	SER	0	0.076	0.044	21.192	0.045	0.045	0.000	0.000	0.000	0.000
497	A	498	PRO	0	0.025	0.006	21.710	-0.050	-0.050	0.000	0.000	0.000	0.000
498	A	499	ILE	0	0.078	0.060	21.827	-0.010	-0.010	0.000	0.000	0.000	0.000
499	A	500	HIS	0	0.005	0.003	17.489	-0.059	-0.059	0.000	0.000	0.000	0.000
500	A	501	ALA	0	0.045	0.023	18.208	-0.072	-0.072	0.000	0.000	0.000	0.000
501	A	502	THR	0	-0.014	0.002	14.667	-0.035	-0.035	0.000	0.000	0.000	0.000
502	A	503	GLN	0	0.005	-0.006	16.711	-0.026	-0.026	0.000	0.000	0.000	0.000
503	A	504	VAL	0	0.041	0.028	19.711	0.008	0.008	0.000	0.000	0.000	0.000
504	A	505	ASN	0	0.046	0.045	23.508	0.004	0.004	0.000	0.000	0.000	0.000
505	A	506	ASN	0	0.034	-0.006	26.213	0.009	0.009	0.000	0.000	0.000	0.000
506	A	507	GLN	0	0.017	-0.001	23.700	-0.015	-0.015	0.000	0.000	0.000	0.000
507	A	508	THR	0	-0.007	0.001	28.089	0.001	0.001	0.000	0.000	0.000	0.000
508	A	509	ARG	1	0.900	0.962	31.411	0.198	0.198	0.000	0.000	0.000	0.000
509	A	510	THR	0	0.020	0.015	27.686	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	511	PHE	0	0.001	0.001	29.969	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	512	ILE	0	0.028	0.033	25.277	-0.007	-0.007	0.000	0.000	0.000	0.000
512	A	513	SER	0	-0.060	-0.032	29.436	0.024	0.024	0.000	0.000	0.000	0.000
513	A	514	GLU	-1	-0.798	-0.899	31.819	-0.223	-0.223	0.000	0.000	0.000	0.000
514	A	515	LYS	1	0.762	0.904	31.611	0.263	0.263	0.000	0.000	0.000	0.000
515	A	516	PHE	0	-0.011	-0.037	32.821	-0.004	-0.004	0.000	0.000	0.000	0.000
516	A	517	GLY	0	-0.001	-0.010	34.170	0.000	0.000	0.000	0.000	0.000	0.000
517	A	518	ASN	0	-0.083	-0.069	29.287	0.008	0.008	0.000	0.000	0.000	0.000
518	A	519	GLN	0	0.015	0.006	26.887	-0.034	-0.034	0.000	0.000	0.000	0.000
519	A	520	GLY	0	0.018	0.016	26.424	-0.034	-0.034	0.000	0.000	0.000	0.000
520	A	521	ASP	-1	-0.828	-0.900	27.399	-0.282	-0.282	0.000	0.000	0.000	0.000
521	A	522	SER	0	-0.075	-0.047	27.687	-0.022	-0.022	0.000	0.000	0.000	0.000
522	A	523	LEU	0	-0.018	-0.009	25.095	0.004	0.004	0.000	0.000	0.000	0.000
523	A	524	ARG	1	0.883	0.939	28.932	0.226	0.226	0.000	0.000	0.000	0.000
524	A	525	PHE	0	0.010	-0.005	27.165	0.000	0.000	0.000	0.000	0.000	0.000
525	A	526	GLU	-1	-0.802	-0.913	32.521	-0.183	-0.183	0.000	0.000	0.000	0.000
526	A	527	GLN	0	-0.019	-0.010	33.337	0.013	0.013	0.000	0.000	0.000	0.000
527	A	528	SER	0	0.008	0.017	33.686	-0.017	-0.017	0.000	0.000	0.000	0.000
528	A	529	ASN	0	0.002	0.003	32.101	-0.009	-0.009	0.000	0.000	0.000	0.000
529	A	530	THR	0	-0.001	0.007	28.109	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	531	THR	0	-0.024	-0.029	24.253	0.010	0.010	0.000	0.000	0.000	0.000
531	A	532	ALA	0	-0.005	0.012	23.613	-0.010	-0.010	0.000	0.000	0.000	0.000
532	A	533	ARG	1	0.873	0.891	17.372	0.590	0.590	0.000	0.000	0.000	0.000
533	A	534	TYR	0	-0.049	-0.032	18.072	-0.031	-0.031	0.000	0.000	0.000	0.000
534	A	535	THR	0	0.018	-0.015	12.573	0.043	0.043	0.000	0.000	0.000	0.000
535	A	536	LEU	0	-0.018	-0.004	14.513	-0.087	-0.087	0.000	0.000	0.000	0.000
536	A	537	ARG	1	0.884	0.948	8.433	1.801	1.801	0.000	0.000	0.000	0.000
537	A	538	GLY	0	0.004	-0.023	12.989	0.086	0.086	0.000	0.000	0.000	0.000
538	A	539	ASN	0	0.033	-0.008	14.932	-0.061	-0.061	0.000	0.000	0.000	0.000
539	A	540	GLY	0	0.002	-0.003	17.504	0.061	0.061	0.000	0.000	0.000	0.000
540	A	541	ASN	0	-0.033	0.010	19.803	0.094	0.094	0.000	0.000	0.000	0.000
541	A	542	SER	0	0.003	-0.009	22.580	-0.024	-0.024	0.000	0.000	0.000	0.000
542	A	543	TYR	0	-0.027	-0.012	21.759	0.008	0.008	0.000	0.000	0.000	0.000
543	A	544	ASN	0	0.003	0.011	26.596	0.006	0.006	0.000	0.000	0.000	0.000
544	A	545	LEU	0	-0.010	-0.004	24.991	-0.015	-0.015	0.000	0.000	0.000	0.000
545	A	546	TYR	0	0.021	-0.001	28.001	0.031	0.031	0.000	0.000	0.000	0.000
546	A	547	LEU	0	-0.008	-0.003	26.911	-0.028	-0.028	0.000	0.000	0.000	0.000
547	A	548	ARG	1	0.832	0.910	30.047	0.297	0.297	0.000	0.000	0.000	0.000
548	A	549	VAL	0	0.003	-0.013	31.324	-0.015	-0.015	0.000	0.000	0.000	0.000
549	A	550	SER	0	0.064	0.031	33.731	0.018	0.018	0.000	0.000	0.000	0.000
550	A	551	SER	0	-0.015	-0.018	36.479	-0.008	-0.008	0.000	0.000	0.000	0.000
551	A	552	ILE	0	0.019	0.029	38.882	0.009	0.009	0.000	0.000	0.000	0.000
552	A	553	GLY	0	0.022	-0.005	42.321	0.007	0.007	0.000	0.000	0.000	0.000
553	A	554	ASN	0	0.009	0.000	41.681	-0.010	-0.010	0.000	0.000	0.000	0.000
554	A	555	SER	0	0.015	0.003	36.634	-0.003	-0.003	0.000	0.000	0.000	0.000
555	A	556	THR	0	-0.067	-0.047	35.726	0.006	0.006	0.000	0.000	0.000	0.000
556	A	557	ILE	0	0.017	0.019	30.948	-0.009	-0.009	0.000	0.000	0.000	0.000
557	A	558	ARG	1	0.948	0.973	30.966	0.221	0.221	0.000	0.000	0.000	0.000
558	A	559	VAL	0	0.026	0.014	26.074	-0.019	-0.019	0.000	0.000	0.000	0.000
559	A	560	THR	0	-0.004	0.007	24.461	0.031	0.031	0.000	0.000	0.000	0.000
560	A	561	ILE	0	0.056	0.017	21.057	-0.044	-0.044	0.000	0.000	0.000	0.000
561	A	562	ASN	0	-0.009	0.000	20.924	0.049	0.049	0.000	0.000	0.000	0.000
562	A	563	GLY	0	0.021	0.018	22.914	0.029	0.029	0.000	0.000	0.000	0.000
563	A	564	ARG	1	0.874	0.953	25.053	0.344	0.344	0.000	0.000	0.000	0.000
564	A	565	VAL	0	0.028	0.006	27.173	-0.022	-0.022	0.000	0.000	0.000	0.000
565	A	566	TYR	0	-0.042	-0.029	27.460	0.021	0.021	0.000	0.000	0.000	0.000
566	A	567	THR	0	-0.011	-0.017	31.642	-0.009	-0.009	0.000	0.000	0.000	0.000
567	A	568	VAL	0	0.007	0.013	33.880	0.011	0.011	0.000	0.000	0.000	0.000
568	A	569	SER	0	0.015	-0.009	36.315	-0.003	-0.003	0.000	0.000	0.000	0.000
569	A	570	ASN	0	-0.044	-0.021	39.332	0.003	0.003	0.000	0.000	0.000	0.000
570	A	571	VAL	0	0.033	0.029	36.068	0.003	0.003	0.000	0.000	0.000	0.000
571	A	572	ASN	0	0.043	0.048	39.345	0.000	0.000	0.000	0.000	0.000	0.000
572	A	573	THR	0	-0.010	0.011	38.295	0.003	0.003	0.000	0.000	0.000	0.000
573	A	574	THR	0	-0.030	-0.047	41.563	0.003	0.003	0.000	0.000	0.000	0.000
574	A	575	THR	0	-0.021	-0.020	44.715	0.001	0.001	0.000	0.000	0.000	0.000
575	A	576	ASN	0	0.022	0.033	43.628	0.004	0.004	0.000	0.000	0.000	0.000
576	A	577	ASN	0	-0.014	-0.007	41.253	-0.007	-0.007	0.000	0.000	0.000	0.000
577	A	578	ASP	-1	-0.789	-0.893	38.989	-0.196	-0.196	0.000	0.000	0.000	0.000
578	A	579	GLY	0	-0.056	-0.032	41.525	0.005	0.005	0.000	0.000	0.000	0.000
579	A	580	VAL	0	0.001	0.001	38.519	0.006	0.006	0.000	0.000	0.000	0.000
580	A	581	ASN	0	-0.066	-0.043	40.428	-0.009	-0.009	0.000	0.000	0.000	0.000
581	A	582	ASP	-1	-0.722	-0.859	35.384	-0.227	-0.227	0.000	0.000	0.000	0.000
582	A	583	ASN	0	-0.018	-0.020	35.982	0.005	0.005	0.000	0.000	0.000	0.000
583	A	584	GLY	0	-0.005	0.011	39.013	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	585	ALA	0	-0.052	-0.018	36.674	0.003	0.003	0.000	0.000	0.000	0.000
585	A	586	ARG	1	0.889	0.928	38.610	0.159	0.159	0.000	0.000	0.000	0.000
586	A	587	PHE	0	0.020	-0.001	35.162	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	588	SER	0	0.028	0.007	36.391	0.011	0.011	0.000	0.000	0.000	0.000
588	A	589	ASP	-1	-0.728	-0.822	33.973	-0.279	-0.279	0.000	0.000	0.000	0.000
589	A	590	ILE	0	-0.009	-0.006	33.455	0.014	0.014	0.000	0.000	0.000	0.000
590	A	591	ASN	0	0.002	0.000	32.718	-0.034	-0.034	0.000	0.000	0.000	0.000
591	A	592	ILE	0	-0.023	-0.012	29.260	0.013	0.013	0.000	0.000	0.000	0.000
592	A	593	GLY	0	0.067	0.031	31.065	0.014	0.014	0.000	0.000	0.000	0.000
593	A	594	ASN	0	-0.001	0.001	28.537	-0.027	-0.027	0.000	0.000	0.000	0.000
594	A	595	ILE	0	-0.035	0.004	22.403	0.002	0.002	0.000	0.000	0.000	0.000
595	A	596	VAL	0	0.036	0.003	21.527	0.009	0.009	0.000	0.000	0.000	0.000
596	A	597	ALA	0	0.002	0.018	18.666	-0.037	-0.037	0.000	0.000	0.000	0.000
597	A	598	SER	0	-0.011	-0.022	16.879	-0.009	-0.009	0.000	0.000	0.000	0.000
598	A	599	ASP	-1	-0.724	-0.868	15.870	-0.734	-0.734	0.000	0.000	0.000	0.000
599	A	600	ASN	0	-0.114	-0.010	11.478	-0.109	-0.109	0.000	0.000	0.000	0.000
600	A	601	THR	0	-0.039	-0.047	11.513	-0.034	-0.034	0.000	0.000	0.000	0.000
601	A	602	ASN	0	-0.010	-0.008	8.011	-0.055	-0.055	0.000	0.000	0.000	0.000
602	A	603	VAL	0	0.007	0.005	12.280	0.128	0.128	0.000	0.000	0.000	0.000
603	A	604	THR	0	0.005	0.004	15.954	-0.050	-0.050	0.000	0.000	0.000	0.000
604	A	605	LEU	0	-0.028	-0.013	17.864	0.068	0.068	0.000	0.000	0.000	0.000
605	A	606	ASP	-1	-0.803	-0.860	21.120	-0.524	-0.524	0.000	0.000	0.000	0.000
606	A	607	ILE	0	0.023	0.005	23.437	0.036	0.036	0.000	0.000	0.000	0.000
607	A	608	ASN	0	-0.053	-0.046	26.412	0.014	0.014	0.000	0.000	0.000	0.000
608	A	609	VAL	0	0.045	0.030	29.154	0.012	0.012	0.000	0.000	0.000	0.000
609	A	610	THR	0	-0.055	-0.022	32.285	0.010	0.010	0.000	0.000	0.000	0.000
610	A	611	LEU	0	0.024	-0.005	35.700	0.001	0.001	0.000	0.000	0.000	0.000
611	A	612	ASN	0	-0.028	-0.005	38.063	0.003	0.003	0.000	0.000	0.000	0.000
612	A	613	SER	0	0.010	0.001	41.276	0.006	0.006	0.000	0.000	0.000	0.000
613	A	614	GLY	0	-0.007	0.018	41.057	0.006	0.006	0.000	0.000	0.000	0.000
614	A	615	THR	0	-0.024	-0.016	40.965	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	616	PRO	0	-0.003	-0.013	36.877	-0.007	-0.007	0.000	0.000	0.000	0.000
616	A	617	PHE	0	0.022	0.016	31.266	0.003	0.003	0.000	0.000	0.000	0.000
617	A	618	ASP	-1	-0.857	-0.918	32.880	-0.255	-0.255	0.000	0.000	0.000	0.000
618	A	619	LEU	0	0.014	0.002	26.299	0.004	0.004	0.000	0.000	0.000	0.000
619	A	620	MET	0	-0.068	-0.043	29.085	-0.008	-0.008	0.000	0.000	0.000	0.000
620	A	621	ASN	0	0.041	0.022	26.114	-0.045	-0.045	0.000	0.000	0.000	0.000
621	A	622	ILE	0	0.006	0.032	23.017	0.025	0.025	0.000	0.000	0.000	0.000
622	A	623	MET	0	-0.029	-0.009	24.796	-0.036	-0.036	0.000	0.000	0.000	0.000
623	A	624	PHE	0	0.009	0.011	21.801	0.023	0.023	0.000	0.000	0.000	0.000
624	A	625	VAL	0	0.032	0.012	25.623	-0.008	-0.008	0.000	0.000	0.000	0.000
625	A	626	PRO	0	0.056	0.031	27.255	0.003	0.003	0.000	0.000	0.000	0.000
626	A	627	THR	0	-0.033	-0.028	28.806	0.023	0.023	0.000	0.000	0.000	0.000
627	A	628	ASN	0	0.004	0.008	31.201	0.001	0.001	0.000	0.000	0.000	0.000
628	A	629	LEU	0	-0.054	-0.024	30.907	0.014	0.014	0.000	0.000	0.000	0.000
629	A	630	PRO	0	-0.014	0.004	33.883	-0.012	-0.012	0.000	0.000	0.000	0.000
630	A	631	PRO	0	0.000	-0.002	35.193	0.002	0.002	0.000	0.000	0.000	0.000
631	A	632	LEU	0	-0.076	-0.048	36.960	0.013	0.013	0.000	0.000	0.000	0.000
632	A	633	TYR	-1	-0.890	-0.938	39.574	-0.178	-0.178	0.000	0.000	0.000	0.000

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