FMO DATABASE

FMODB ID: 8N9QY

Calculation Name: 2ECF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ECF

Chain ID: A

ChEMBL ID:

UniProt ID: P95782

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	699
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16794141.70495
FMO2-HF: Nuclear repulsion	16524664.328057
FMO2-HF: Total energy	-269477.376892
FMO2-MP2: Total energy	-270274.594358

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:22:LYN)

Summations of interaction energy for fragment #1(A:22:LYN)

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.
-47.008	-52.755	39.384	-15.682	-17.956	-0.015

Interaction energy analysis for fragmet #1(A:22:LYN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.027

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	24	THR	0	0.030	0.008	3.821	1.439	2.917	-0.016	-0.619	-0.843	0.002
4	A	25	LEU	0	0.055	0.023	6.565	-0.298	-0.298	0.000	0.000	0.000	0.000
5	A	26	GLU	-1	-0.879	-0.938	9.399	0.997	0.997	0.000	0.000	0.000	0.000
6	A	27	ALA	0	-0.022	0.000	7.429	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	28	ILE	0	-0.024	-0.015	8.774	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	29	THR	0	-0.105	-0.073	11.202	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.026	0.031	12.841	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	31	PRO	0	-0.053	-0.033	13.961	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	32	LEU	0	-0.014	-0.012	12.826	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	33	PRO	0	0.023	0.015	13.295	0.024	0.024	0.000	0.000	0.000	0.000
13	A	34	LEU	0	0.066	0.023	8.261	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	35	SER	0	-0.039	-0.016	11.823	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	36	GLY	0	-0.004	0.009	14.334	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	37	PRO	0	-0.049	-0.025	15.443	0.015	0.015	0.000	0.000	0.000	0.000
17	A	38	THR	0	0.048	0.014	18.833	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	39	LEU	0	-0.006	0.008	22.236	0.018	0.018	0.000	0.000	0.000	0.000
19	A	40	MET	0	0.013	0.013	25.650	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	41	LYS	1	0.908	0.958	27.674	-0.072	-0.072	0.000	0.000	0.000	0.000
21	A	42	PRO	0	0.026	0.023	28.658	0.001	0.001	0.000	0.000	0.000	0.000
22	A	43	LYS	1	0.889	0.942	31.457	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.020	0.007	34.981	0.001	0.001	0.000	0.000	0.000	0.000
24	A	45	ALA	0	-0.003	0.025	37.327	0.000	0.000	0.000	0.000	0.000	0.000
25	A	46	PRO	0	-0.023	-0.031	40.745	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.807	-0.905	43.607	0.004	0.004	0.000	0.000	0.000	0.000
27	A	48	GLY	0	-0.029	-0.020	40.682	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	49	SER	0	-0.055	-0.022	40.961	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	50	ARG	1	0.887	0.923	37.827	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	51	VAL	0	-0.002	-0.001	32.546	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	52	THR	0	0.003	0.005	34.241	0.003	0.003	0.000	0.000	0.000	0.000
32	A	53	PHE	0	-0.028	-0.018	28.835	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	54	LEU	0	-0.002	0.008	30.516	0.002	0.002	0.000	0.000	0.000	0.000
34	A	55	ARG	1	0.912	0.958	25.787	-0.104	-0.104	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.036	0.034	27.586	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	57	LYS	1	0.786	0.873	28.911	-0.119	-0.119	0.000	0.000	0.000	0.000
37	A	58	ASP	-1	-0.918	-0.984	27.403	0.195	0.195	0.000	0.000	0.000	0.000
38	A	59	SER	0	-0.038	-0.016	28.481	0.010	0.010	0.000	0.000	0.000	0.000
39	A	60	ASP	-1	-0.895	-0.955	29.620	0.194	0.194	0.000	0.000	0.000	0.000
40	A	61	ARG	1	0.933	0.974	23.539	-0.247	-0.247	0.000	0.000	0.000	0.000
41	A	62	ASN	0	-0.015	-0.027	26.729	0.005	0.005	0.000	0.000	0.000	0.000
42	A	63	GLN	0	0.048	0.042	28.932	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	64	LEU	0	-0.027	-0.021	28.800	0.000	0.000	0.000	0.000	0.000	0.000
44	A	65	ASP	-1	-0.709	-0.842	32.203	0.098	0.098	0.000	0.000	0.000	0.000
45	A	66	LEU	0	-0.013	-0.013	33.167	0.000	0.000	0.000	0.000	0.000	0.000
46	A	67	TRP	0	0.001	0.014	31.711	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	68	SER	0	0.038	-0.006	33.868	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	69	TYR	0	0.006	0.021	31.968	0.002	0.002	0.000	0.000	0.000	0.000
49	A	70	ASP	-1	-0.886	-0.954	34.646	0.018	0.018	0.000	0.000	0.000	0.000
50	A	71	ILE	0	-0.014	0.016	37.171	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	72	GLY	0	-0.029	-0.010	38.617	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.025	-0.010	39.005	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	74	GLY	0	0.061	0.038	36.010	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	75	GLN	0	-0.056	-0.030	34.484	0.006	0.006	0.000	0.000	0.000	0.000
55	A	76	THR	0	-0.001	-0.012	29.670	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.912	0.945	32.766	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	78	LEU	0	-0.021	0.002	34.203	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	79	LEU	0	-0.019	-0.030	35.399	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	80	VAL	0	-0.011	-0.009	37.696	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.813	-0.886	37.398	0.102	0.102	0.000	0.000	0.000	0.000
61	A	82	SER	0	0.049	-0.001	36.017	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	83	LYS	1	0.895	0.940	38.454	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	84	VAL	0	-0.060	-0.018	40.523	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.024	-0.011	41.760	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.061	-0.010	40.099	0.000	0.000	0.000	0.000	0.000	0.000
66	A	107	ALA	0	0.009	-0.004	28.993	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	108	MET	0	-0.039	-0.004	27.996	0.004	0.004	0.000	0.000	0.000	0.000
68	A	109	THR	0	0.019	0.013	31.049	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	110	GLY	0	0.019	0.019	33.409	0.002	0.002	0.000	0.000	0.000	0.000
70	A	111	ILE	0	-0.014	-0.016	35.918	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	112	VAL	0	0.007	0.006	32.952	0.001	0.001	0.000	0.000	0.000	0.000
72	A	113	ASP	-1	-0.934	-0.986	34.221	0.054	0.054	0.000	0.000	0.000	0.000
73	A	114	TYR	0	-0.024	-0.019	34.034	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	115	GLN	0	-0.009	-0.014	38.632	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	116	TRP	0	0.035	0.019	38.497	0.001	0.001	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.001	0.019	42.807	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	118	PRO	0	0.009	-0.014	46.151	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	119	ASP	-1	-0.833	-0.944	47.766	0.014	0.014	0.000	0.000	0.000	0.000
79	A	120	ALA	0	-0.043	-0.014	44.714	0.000	0.000	0.000	0.000	0.000	0.000
80	A	121	GLN	0	0.031	0.040	46.090	0.001	0.001	0.000	0.000	0.000	0.000
81	A	122	ARG	1	0.868	0.935	46.953	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	123	LEU	0	-0.008	0.000	40.764	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	124	LEU	0	-0.003	0.006	43.638	0.001	0.001	0.000	0.000	0.000	0.000
84	A	125	PHE	0	-0.005	-0.027	39.173	0.001	0.001	0.000	0.000	0.000	0.000
85	A	126	PRO	0	-0.006	-0.001	40.498	0.001	0.001	0.000	0.000	0.000	0.000
86	A	127	LEU	0	-0.034	-0.021	38.948	0.005	0.005	0.000	0.000	0.000	0.000
87	A	128	GLY	0	0.045	0.030	40.677	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	129	GLY	0	-0.017	-0.010	42.255	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	130	GLU	-1	-0.790	-0.906	44.638	0.055	0.055	0.000	0.000	0.000	0.000
90	A	131	LEU	0	-0.048	-0.028	45.007	0.000	0.000	0.000	0.000	0.000	0.000
91	A	132	TYR	0	0.029	0.013	43.999	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	133	LEU	0	-0.012	-0.010	45.733	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	134	TYR	0	0.020	0.000	44.209	0.000	0.000	0.000	0.000	0.000	0.000
94	A	135	ASP	-1	-0.837	-0.935	46.465	0.026	0.026	0.000	0.000	0.000	0.000
95	A	136	LEU	0	0.004	-0.005	43.248	0.002	0.002	0.000	0.000	0.000	0.000
96	A	137	LYS	1	0.813	0.917	46.908	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	138	GLN	0	-0.021	-0.015	49.796	0.000	0.000	0.000	0.000	0.000	0.000
98	A	139	GLU	-1	-0.828	-0.901	44.441	0.044	0.044	0.000	0.000	0.000	0.000
99	A	140	GLY	0	0.001	0.011	45.944	0.000	0.000	0.000	0.000	0.000	0.000
100	A	141	LYS	1	0.978	0.972	46.979	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	142	ALA	0	-0.049	-0.034	48.469	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	143	ALA	0	0.057	0.058	47.219	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	144	VAL	0	-0.033	-0.022	45.488	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	145	ARG	1	0.917	0.962	48.157	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	146	GLN	0	-0.052	-0.046	49.176	0.002	0.002	0.000	0.000	0.000	0.000
106	A	147	LEU	0	-0.072	-0.038	49.646	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	148	THR	0	-0.023	0.003	49.258	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	149	HIS	0	-0.002	-0.006	51.038	0.004	0.004	0.000	0.000	0.000	0.000
109	A	150	GLY	0	0.047	0.036	50.529	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	151	GLU	-1	-0.871	-0.926	51.517	0.045	0.045	0.000	0.000	0.000	0.000
111	A	152	GLY	0	-0.009	-0.029	51.468	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	153	PHE	0	-0.035	0.001	41.814	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	154	ALA	0	0.012	0.021	47.460	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	155	THR	0	-0.045	-0.031	43.543	0.003	0.003	0.000	0.000	0.000	0.000
115	A	156	ASP	-1	-0.786	-0.884	43.627	0.027	0.027	0.000	0.000	0.000	0.000
116	A	157	ALA	0	0.020	0.009	44.700	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	158	LYS	1	0.885	0.947	45.007	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	159	LEU	0	-0.034	0.000	46.782	0.000	0.000	0.000	0.000	0.000	0.000
119	A	160	SER	0	-0.052	-0.014	49.416	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	161	PRO	0	-0.026	-0.018	51.260	0.000	0.000	0.000	0.000	0.000	0.000
121	A	162	LYS	1	0.889	0.945	52.297	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	163	GLY	0	-0.038	-0.012	52.646	0.000	0.000	0.000	0.000	0.000	0.000
123	A	164	GLY	0	-0.001	0.013	53.524	0.001	0.001	0.000	0.000	0.000	0.000
124	A	165	PHE	0	-0.017	-0.032	54.989	0.001	0.001	0.000	0.000	0.000	0.000
125	A	166	VAL	0	-0.023	-0.014	49.422	0.000	0.000	0.000	0.000	0.000	0.000
126	A	167	SER	0	-0.009	-0.029	50.044	0.000	0.000	0.000	0.000	0.000	0.000
127	A	168	PHE	0	-0.026	-0.023	48.620	0.002	0.002	0.000	0.000	0.000	0.000
128	A	169	ILE	0	0.010	0.027	48.128	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	170	ARG	1	0.909	0.967	49.007	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	171	GLY	0	0.004	0.002	50.798	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	172	ARG	1	0.816	0.900	48.325	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	173	ASN	0	0.070	0.034	52.088	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	174	LEU	0	0.037	0.020	52.766	0.002	0.002	0.000	0.000	0.000	0.000
134	A	175	TRP	0	0.000	0.001	53.404	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	176	VAL	0	-0.004	-0.013	53.920	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	177	ILE	0	-0.006	0.003	52.897	0.001	0.001	0.000	0.000	0.000	0.000
137	A	178	ASP	-1	-0.792	-0.903	56.151	0.021	0.021	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.053	-0.027	52.624	0.001	0.001	0.000	0.000	0.000	0.000
139	A	180	ALA	0	-0.019	0.007	56.813	0.001	0.001	0.000	0.000	0.000	0.000
140	A	181	SER	0	-0.022	-0.020	60.208	0.001	0.001	0.000	0.000	0.000	0.000
141	A	182	GLY	0	-0.054	-0.032	57.662	0.001	0.001	0.000	0.000	0.000	0.000
142	A	183	ARG	1	0.939	0.983	58.402	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	184	GLN	0	-0.002	-0.003	55.392	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	185	MET	0	-0.010	0.003	58.349	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	186	GLN	0	-0.017	-0.017	57.925	0.001	0.001	0.000	0.000	0.000	0.000
146	A	187	LEU	0	-0.004	-0.013	57.158	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	188	THR	0	-0.005	0.008	57.278	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	189	ALA	0	0.022	0.000	59.126	0.002	0.002	0.000	0.000	0.000	0.000
149	A	190	ASP	-1	-0.806	-0.857	59.305	0.025	0.025	0.000	0.000	0.000	0.000
150	A	191	GLY	0	0.022	0.025	55.999	0.000	0.000	0.000	0.000	0.000	0.000
151	A	192	SER	0	-0.057	-0.043	55.449	0.001	0.001	0.000	0.000	0.000	0.000
152	A	193	THR	0	-0.012	-0.021	52.013	0.001	0.001	0.000	0.000	0.000	0.000
153	A	194	THR	0	0.000	-0.004	52.397	0.001	0.001	0.000	0.000	0.000	0.000
154	A	195	ILE	0	0.003	0.038	54.415	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	196	GLY	0	0.023	0.021	52.043	0.002	0.002	0.000	0.000	0.000	0.000
156	A	197	ASN	0	-0.061	-0.040	53.045	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	198	GLY	0	0.000	-0.008	51.660	0.001	0.001	0.000	0.000	0.000	0.000
158	A	199	ILE	0	-0.025	-0.007	47.337	0.001	0.001	0.000	0.000	0.000	0.000
159	A	200	ALA	0	-0.046	-0.022	44.383	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	201	GLU	-1	-0.829	-0.929	45.736	0.021	0.021	0.000	0.000	0.000	0.000
161	A	202	PHE	0	0.076	0.023	38.794	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	203	VAL	0	0.082	0.036	41.856	0.000	0.000	0.000	0.000	0.000	0.000
163	A	204	ALA	0	-0.070	-0.048	42.056	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	205	ASP	-1	-0.854	-0.919	39.731	0.030	0.030	0.000	0.000	0.000	0.000
165	A	206	GLU	-1	-0.934	-0.963	36.094	0.040	0.040	0.000	0.000	0.000	0.000
166	A	207	GLU	-1	-0.878	-0.941	37.082	0.012	0.012	0.000	0.000	0.000	0.000
167	A	208	MET	0	-0.156	-0.045	39.205	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	209	ASP	-1	-0.861	-0.929	37.960	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	210	ARG	1	0.782	0.911	39.867	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	211	HIS	1	0.827	0.880	37.920	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	212	THR	0	-0.028	-0.032	42.025	0.002	0.002	0.000	0.000	0.000	0.000
172	A	213	GLY	0	0.021	0.006	45.425	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	214	TYR	0	0.007	0.033	48.246	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	215	TRP	0	-0.022	-0.014	47.472	0.001	0.001	0.000	0.000	0.000	0.000
175	A	216	TRP	0	0.062	0.026	50.847	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	217	ALA	0	-0.003	0.016	53.260	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	218	PRO	0	-0.038	-0.041	54.262	0.001	0.001	0.000	0.000	0.000	0.000
178	A	219	ASP	-1	-0.910	-0.986	55.299	0.007	0.007	0.000	0.000	0.000	0.000
179	A	220	ASP	-1	-0.698	-0.823	55.435	0.015	0.015	0.000	0.000	0.000	0.000
180	A	221	SER	0	-0.037	-0.024	57.669	0.002	0.002	0.000	0.000	0.000	0.000
181	A	222	ALA	0	-0.018	-0.020	58.735	0.000	0.000	0.000	0.000	0.000	0.000
182	A	223	ILE	0	-0.008	0.004	54.044	0.000	0.000	0.000	0.000	0.000	0.000
183	A	224	ALA	0	0.009	0.019	54.567	0.000	0.000	0.000	0.000	0.000	0.000
184	A	225	TYR	0	-0.038	-0.045	53.415	0.001	0.001	0.000	0.000	0.000	0.000
185	A	226	ALA	0	0.024	0.007	51.675	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	227	ARG	1	0.824	0.891	53.633	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	228	ILE	0	-0.014	-0.010	49.655	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	229	ASP	-1	-0.790	-0.878	53.731	0.026	0.026	0.000	0.000	0.000	0.000
189	A	230	GLU	-1	-0.837	-0.955	48.640	0.034	0.034	0.000	0.000	0.000	0.000
190	A	231	SER	0	-0.090	-0.065	52.804	0.001	0.001	0.000	0.000	0.000	0.000
191	A	232	PRO	0	-0.044	-0.023	54.428	0.000	0.000	0.000	0.000	0.000	0.000
192	A	233	VAL	0	-0.025	0.005	48.418	0.000	0.000	0.000	0.000	0.000	0.000
193	A	234	PRO	0	0.016	0.022	48.832	0.002	0.002	0.000	0.000	0.000	0.000
194	A	235	VAL	0	-0.008	0.001	48.728	0.001	0.001	0.000	0.000	0.000	0.000
195	A	236	GLN	0	0.009	0.001	41.207	0.002	0.002	0.000	0.000	0.000	0.000
196	A	237	LYS	1	0.919	0.964	45.211	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	238	ARG	1	0.894	0.932	37.481	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	239	TYR	0	-0.017	-0.021	40.352	0.000	0.000	0.000	0.000	0.000	0.000
199	A	240	GLU	-1	-0.807	-0.868	36.309	0.098	0.098	0.000	0.000	0.000	0.000
200	A	241	VAL	0	-0.002	0.000	34.966	0.000	0.000	0.000	0.000	0.000	0.000
201	A	242	TYR	0	-0.007	-0.011	33.449	0.012	0.012	0.000	0.000	0.000	0.000
202	A	243	ALA	0	-0.040	-0.037	32.075	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	244	ASP	-1	-0.921	-0.952	33.920	0.136	0.136	0.000	0.000	0.000	0.000
204	A	245	ARG	1	0.878	0.935	36.323	-0.127	-0.127	0.000	0.000	0.000	0.000
205	A	246	THR	0	-0.068	-0.053	38.369	0.002	0.002	0.000	0.000	0.000	0.000
206	A	247	ASP	-1	-0.808	-0.859	39.666	0.099	0.099	0.000	0.000	0.000	0.000
207	A	248	VAL	0	-0.028	-0.029	41.168	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	249	ILE	0	-0.024	-0.007	39.593	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	250	GLU	-1	-0.920	-0.968	43.531	0.048	0.048	0.000	0.000	0.000	0.000
210	A	251	GLN	0	-0.008	-0.017	41.071	0.005	0.005	0.000	0.000	0.000	0.000
211	A	252	ARG	1	0.866	0.939	45.860	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	253	TYR	0	-0.003	-0.006	38.886	0.000	0.000	0.000	0.000	0.000	0.000
213	A	254	PRO	0	-0.003	0.011	44.825	0.000	0.000	0.000	0.000	0.000	0.000
214	A	255	ALA	0	0.046	0.044	43.515	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	256	ALA	0	0.010	-0.005	43.452	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	257	GLY	0	-0.071	-0.036	45.239	0.001	0.001	0.000	0.000	0.000	0.000
217	A	258	ASP	-1	-0.877	-0.920	48.028	0.025	0.025	0.000	0.000	0.000	0.000
218	A	259	ALA	0	-0.024	0.003	49.888	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	260	ASN	0	0.067	0.020	47.775	0.004	0.004	0.000	0.000	0.000	0.000
220	A	261	VAL	0	0.000	0.000	49.401	0.000	0.000	0.000	0.000	0.000	0.000
221	A	262	GLN	0	-0.009	0.008	51.940	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	263	VAL	0	-0.002	-0.003	51.921	0.001	0.001	0.000	0.000	0.000	0.000
223	A	264	LYS	1	0.941	0.976	55.138	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	265	LEU	0	0.019	0.014	54.714	0.001	0.001	0.000	0.000	0.000	0.000
225	A	266	GLY	0	0.022	0.010	57.398	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	267	VAL	0	-0.008	0.000	57.932	0.000	0.000	0.000	0.000	0.000	0.000
227	A	268	ILE	0	0.007	0.011	58.686	0.000	0.000	0.000	0.000	0.000	0.000
228	A	269	SER	0	0.041	0.015	60.136	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	270	PRO	0	0.004	0.014	58.715	0.001	0.001	0.000	0.000	0.000	0.000
230	A	271	ALA	0	-0.002	-0.022	60.616	0.000	0.000	0.000	0.000	0.000	0.000
231	A	272	GLU	-1	-0.895	-0.957	63.520	0.025	0.025	0.000	0.000	0.000	0.000
232	A	273	GLN	0	-0.015	-0.008	64.680	0.001	0.001	0.000	0.000	0.000	0.000
233	A	274	ALA	0	-0.043	-0.005	63.529	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	275	GLN	0	0.020	0.007	65.209	0.000	0.000	0.000	0.000	0.000	0.000
235	A	276	THR	0	-0.032	-0.010	61.254	0.000	0.000	0.000	0.000	0.000	0.000
236	A	277	GLN	0	-0.011	0.015	63.264	0.000	0.000	0.000	0.000	0.000	0.000
237	A	278	TRP	0	-0.001	-0.027	58.954	0.000	0.000	0.000	0.000	0.000	0.000
238	A	279	ILE	0	-0.018	-0.006	59.713	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	280	ASP	-1	-0.932	-0.962	61.208	0.005	0.005	0.000	0.000	0.000	0.000
240	A	281	LEU	0	0.032	0.011	56.142	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	282	GLY	0	0.003	0.002	58.892	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	283	LYS	1	0.925	0.956	61.291	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	284	GLU	-1	-0.886	-0.941	57.352	0.006	0.006	0.000	0.000	0.000	0.000
244	A	285	GLN	0	0.022	0.012	58.252	0.000	0.000	0.000	0.000	0.000	0.000
245	A	286	ASP	-1	-0.888	-0.931	53.234	0.010	0.010	0.000	0.000	0.000	0.000
246	A	287	ILE	0	-0.082	-0.047	52.907	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	288	TYR	0	0.051	0.038	47.023	0.003	0.003	0.000	0.000	0.000	0.000
248	A	289	LEU	0	0.015	0.013	50.426	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	290	ALA	0	0.052	0.025	46.586	0.002	0.002	0.000	0.000	0.000	0.000
250	A	291	ARG	1	0.792	0.887	42.177	0.003	0.003	0.000	0.000	0.000	0.000
251	A	292	VAL	0	0.049	0.028	48.834	0.000	0.000	0.000	0.000	0.000	0.000
252	A	293	ASN	0	-0.030	-0.009	47.871	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	294	TRP	0	0.035	0.016	51.755	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	295	ARG	1	0.840	0.919	53.872	0.008	0.008	0.000	0.000	0.000	0.000
255	A	296	ASP	-1	-0.744	-0.882	56.152	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	297	PRO	0	-0.018	-0.018	58.334	0.000	0.000	0.000	0.000	0.000	0.000
257	A	298	GLN	0	-0.030	0.009	60.371	0.001	0.001	0.000	0.000	0.000	0.000
258	A	299	HIS	1	0.746	0.862	59.891	0.003	0.003	0.000	0.000	0.000	0.000
259	A	300	LEU	0	0.052	0.042	55.341	0.000	0.000	0.000	0.000	0.000	0.000
260	A	301	SER	0	-0.023	-0.028	54.006	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	302	PHE	0	0.032	-0.010	53.136	0.002	0.002	0.000	0.000	0.000	0.000
262	A	303	GLN	0	0.007	-0.004	48.195	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	304	ARG	1	0.912	0.971	51.234	0.003	0.003	0.000	0.000	0.000	0.000
264	A	305	GLN	0	0.025	0.012	45.430	0.000	0.000	0.000	0.000	0.000	0.000
265	A	306	SER	0	-0.029	-0.026	50.890	0.002	0.002	0.000	0.000	0.000	0.000
266	A	307	ARG	1	0.824	0.869	48.500	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	308	ASP	-1	-0.822	-0.917	48.686	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	309	GLN	0	-0.030	-0.026	43.384	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	310	LYS	1	0.885	0.958	47.279	0.009	0.009	0.000	0.000	0.000	0.000
270	A	311	LYS	1	0.893	0.936	49.653	0.006	0.006	0.000	0.000	0.000	0.000
271	A	312	LEU	0	0.029	0.027	47.871	0.002	0.002	0.000	0.000	0.000	0.000
272	A	313	ASP	-1	-0.883	-0.909	51.426	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	314	LEU	0	-0.001	0.016	52.117	0.002	0.002	0.000	0.000	0.000	0.000
274	A	315	VAL	0	-0.027	-0.028	54.443	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	316	GLU	-1	-0.821	-0.901	57.475	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	317	VAL	0	0.011	-0.009	59.439	0.000	0.000	0.000	0.000	0.000	0.000
277	A	318	THR	0	-0.056	-0.022	61.675	0.000	0.000	0.000	0.000	0.000	0.000
278	A	319	LEU	0	0.025	0.005	60.875	0.000	0.000	0.000	0.000	0.000	0.000
279	A	320	ALA	0	0.022	0.022	64.768	0.001	0.001	0.000	0.000	0.000	0.000
280	A	321	SER	0	0.005	-0.011	68.305	0.000	0.000	0.000	0.000	0.000	0.000
281	A	322	ASN	0	0.074	0.031	66.491	0.000	0.000	0.000	0.000	0.000	0.000
282	A	323	GLN	0	-0.082	-0.025	67.108	0.000	0.000	0.000	0.000	0.000	0.000
283	A	324	GLN	0	-0.001	-0.022	62.294	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	325	ARG	1	0.926	0.962	61.960	0.007	0.007	0.000	0.000	0.000	0.000
285	A	326	VAL	0	0.023	0.014	58.415	0.000	0.000	0.000	0.000	0.000	0.000
286	A	327	LEU	0	-0.044	-0.009	56.345	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	328	ALA	0	0.014	0.002	53.589	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	329	HIS	1	0.859	0.908	54.689	0.014	0.014	0.000	0.000	0.000	0.000
289	A	330	GLU	-1	-0.732	-0.819	49.363	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	331	THR	0	-0.041	-0.045	50.914	0.003	0.003	0.000	0.000	0.000	0.000
291	A	332	SER	0	-0.043	-0.020	45.537	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	333	PRO	0	-0.012	-0.001	46.803	0.002	0.002	0.000	0.000	0.000	0.000
293	A	334	THR	0	-0.012	0.015	43.174	0.002	0.002	0.000	0.000	0.000	0.000
294	A	335	TRP	0	0.060	0.015	38.576	0.003	0.003	0.000	0.000	0.000	0.000
295	A	336	VAL	0	-0.026	-0.011	44.518	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	337	PRO	0	-0.060	-0.022	40.712	0.003	0.003	0.000	0.000	0.000	0.000
297	A	338	LEU	0	0.018	0.022	41.982	0.000	0.000	0.000	0.000	0.000	0.000
298	A	339	HIS	0	0.028	0.028	41.325	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	340	ASN	0	0.006	-0.006	39.651	0.005	0.005	0.000	0.000	0.000	0.000
300	A	341	SER	0	0.024	-0.019	42.890	0.000	0.000	0.000	0.000	0.000	0.000
301	A	342	LEU	0	-0.069	-0.009	44.537	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	343	ARG	1	0.864	0.939	42.617	0.019	0.019	0.000	0.000	0.000	0.000
303	A	344	PHE	0	-0.007	0.004	49.464	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	345	LEU	0	0.001	0.012	50.555	0.000	0.000	0.000	0.000	0.000	0.000
305	A	346	ASP	-1	-0.902	-0.946	54.020	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	347	ASP	-1	-0.821	-0.852	56.792	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	348	GLY	0	-0.046	-0.015	58.017	0.000	0.000	0.000	0.000	0.000	0.000
308	A	349	SER	0	-0.139	-0.119	55.904	0.000	0.000	0.000	0.000	0.000	0.000
309	A	350	ILE	0	-0.002	-0.013	52.995	0.001	0.001	0.000	0.000	0.000	0.000
310	A	351	LEU	0	-0.009	-0.010	46.718	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	352	TRP	0	-0.043	-0.055	48.686	0.003	0.003	0.000	0.000	0.000	0.000
312	A	353	SER	0	0.020	0.002	43.878	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	354	SER	0	-0.080	-0.047	46.009	0.002	0.002	0.000	0.000	0.000	0.000
314	A	355	GLU	-1	-0.816	-0.925	41.312	-0.040	-0.040	0.000	0.000	0.000	0.000
315	A	356	ARG	1	0.834	0.910	45.292	0.026	0.026	0.000	0.000	0.000	0.000
316	A	357	THR	0	-0.031	-0.028	45.755	0.001	0.001	0.000	0.000	0.000	0.000
317	A	358	GLY	0	-0.002	0.007	44.599	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	359	PHE	0	0.000	-0.006	38.324	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	360	GLN	0	-0.009	0.011	40.220	0.006	0.006	0.000	0.000	0.000	0.000
320	A	361	HIS	0	0.088	0.079	41.477	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	362	LEU	0	0.043	0.020	42.564	0.005	0.005	0.000	0.000	0.000	0.000
322	A	363	TYR	0	-0.047	-0.040	45.780	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	364	ARG	1	0.922	0.974	49.589	0.027	0.027	0.000	0.000	0.000	0.000
324	A	365	ILE	0	-0.038	-0.020	52.412	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	366	ASP	-1	-0.654	-0.834	55.400	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	367	SER	0	0.041	-0.005	58.696	0.001	0.001	0.000	0.000	0.000	0.000
327	A	368	LYS	1	0.838	0.945	61.417	0.020	0.020	0.000	0.000	0.000	0.000
328	A	369	GLY	0	-0.017	-0.021	59.474	0.001	0.001	0.000	0.000	0.000	0.000
329	A	370	LYS	1	0.798	0.909	57.208	0.028	0.028	0.000	0.000	0.000	0.000
330	A	371	ALA	0	0.028	0.016	53.465	0.000	0.000	0.000	0.000	0.000	0.000
331	A	372	ALA	0	-0.051	-0.018	53.689	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	373	ALA	0	0.033	0.009	48.757	0.001	0.001	0.000	0.000	0.000	0.000
333	A	374	LEU	0	-0.039	-0.012	47.003	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	375	THR	0	-0.013	-0.031	42.532	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	376	HIS	0	-0.007	-0.023	43.994	0.002	0.002	0.000	0.000	0.000	0.000
336	A	377	GLY	0	0.041	0.026	42.164	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	378	ASN	0	-0.069	-0.030	40.071	0.007	0.007	0.000	0.000	0.000	0.000
338	A	379	TRP	0	0.035	0.019	36.739	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	380	SER	0	0.030	0.000	36.873	0.006	0.006	0.000	0.000	0.000	0.000
340	A	381	VAL	0	-0.049	-0.011	36.803	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	382	ASP	-1	-0.803	-0.879	32.603	-0.075	-0.075	0.000	0.000	0.000	0.000
342	A	383	GLU	-1	-0.845	-0.931	34.313	-0.030	-0.030	0.000	0.000	0.000	0.000
343	A	384	LEU	0	-0.053	-0.010	37.947	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	385	LEU	0	-0.025	-0.015	35.103	0.002	0.002	0.000	0.000	0.000	0.000
345	A	386	ALA	0	-0.029	-0.021	39.040	0.004	0.004	0.000	0.000	0.000	0.000
346	A	387	VAL	0	-0.020	-0.019	42.193	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	388	ASP	-1	-0.844	-0.907	45.603	-0.023	-0.023	0.000	0.000	0.000	0.000
348	A	389	GLU	-1	-0.812	-0.934	47.431	-0.020	-0.020	0.000	0.000	0.000	0.000
349	A	390	LYS	1	0.893	0.963	50.748	0.014	0.014	0.000	0.000	0.000	0.000
350	A	391	ALA	0	-0.024	-0.014	47.603	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	392	GLY	0	0.038	0.025	49.584	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	393	LEU	0	-0.057	-0.018	44.222	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	394	ALA	0	0.031	0.007	44.765	0.004	0.004	0.000	0.000	0.000	0.000
354	A	395	TYR	0	0.011	0.008	39.336	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	396	PHE	0	-0.014	-0.017	38.150	0.004	0.004	0.000	0.000	0.000	0.000
356	A	397	ARG	1	0.866	0.938	30.563	0.058	0.058	0.000	0.000	0.000	0.000
357	A	398	ALA	0	0.012	-0.004	34.126	0.006	0.006	0.000	0.000	0.000	0.000
358	A	399	GLY	0	0.057	0.048	31.985	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	400	ILE	0	-0.067	-0.027	32.691	0.002	0.002	0.000	0.000	0.000	0.000
360	A	401	GLU	-1	-0.916	-0.952	31.457	-0.157	-0.157	0.000	0.000	0.000	0.000
361	A	402	SER	0	-0.011	-0.014	28.655	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	403	ALA	0	0.015	0.004	29.694	0.002	0.002	0.000	0.000	0.000	0.000
363	A	404	ARG	1	0.936	0.978	23.677	0.211	0.211	0.000	0.000	0.000	0.000
364	A	405	GLU	-1	-0.800	-0.880	25.284	-0.202	-0.202	0.000	0.000	0.000	0.000
365	A	406	SER	0	-0.025	-0.015	27.402	0.017	0.017	0.000	0.000	0.000	0.000
366	A	407	GLN	0	-0.010	0.019	27.889	0.006	0.006	0.000	0.000	0.000	0.000
367	A	408	ILE	0	0.040	0.022	31.621	0.010	0.010	0.000	0.000	0.000	0.000
368	A	409	TYR	0	0.005	-0.012	34.342	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	410	ALA	0	0.044	0.034	37.819	0.006	0.006	0.000	0.000	0.000	0.000
370	A	411	VAL	0	0.000	0.004	41.371	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	412	PRO	0	0.026	0.014	44.457	0.003	0.003	0.000	0.000	0.000	0.000
372	A	413	LEU	0	0.039	0.010	48.057	0.000	0.000	0.000	0.000	0.000	0.000
373	A	414	GLN	0	-0.076	-0.032	50.190	0.003	0.003	0.000	0.000	0.000	0.000
374	A	415	GLY	0	0.002	0.004	49.785	0.000	0.000	0.000	0.000	0.000	0.000
375	A	416	GLY	0	0.000	-0.018	48.712	0.000	0.000	0.000	0.000	0.000	0.000
376	A	417	GLN	0	-0.042	-0.021	44.419	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	418	PRO	0	0.009	0.003	40.371	0.002	0.002	0.000	0.000	0.000	0.000
378	A	419	GLN	0	0.001	0.009	39.846	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	420	ARG	1	0.862	0.929	30.771	0.142	0.142	0.000	0.000	0.000	0.000
380	A	421	LEU	0	0.001	0.000	35.861	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	422	SER	0	0.006	-0.009	30.294	0.001	0.001	0.000	0.000	0.000	0.000
382	A	423	LYS	1	0.913	0.951	29.400	0.098	0.098	0.000	0.000	0.000	0.000
383	A	424	ALA	0	0.037	0.027	24.710	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	425	PRO	0	0.063	0.058	23.257	0.019	0.019	0.000	0.000	0.000	0.000
385	A	426	GLY	0	0.056	0.015	23.350	-0.016	-0.016	0.000	0.000	0.000	0.000
386	A	427	MET	0	-0.085	-0.030	23.538	0.022	0.022	0.000	0.000	0.000	0.000
387	A	428	HIS	1	0.769	0.849	25.117	0.131	0.131	0.000	0.000	0.000	0.000
388	A	429	SER	0	-0.010	-0.004	27.853	0.007	0.007	0.000	0.000	0.000	0.000
389	A	430	ALA	0	0.023	0.004	29.662	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	431	SER	0	0.006	0.015	32.288	0.005	0.005	0.000	0.000	0.000	0.000
391	A	432	PHE	0	0.010	-0.008	34.998	0.000	0.000	0.000	0.000	0.000	0.000
392	A	433	ALA	0	-0.005	0.013	38.098	0.005	0.005	0.000	0.000	0.000	0.000
393	A	434	ARG	1	0.947	0.966	40.267	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	435	ASN	0	-0.027	-0.011	43.478	0.000	0.000	0.000	0.000	0.000	0.000
395	A	436	ALA	0	0.010	0.020	42.049	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	437	SER	0	0.000	-0.004	42.699	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	438	VAL	0	0.005	0.004	36.558	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	439	TYR	0	-0.009	-0.002	32.739	0.004	0.004	0.000	0.000	0.000	0.000
399	A	440	VAL	0	0.021	0.018	29.878	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	441	ASP	-1	-0.833	-0.912	28.521	-0.096	-0.096	0.000	0.000	0.000	0.000
401	A	442	SER	0	-0.004	-0.005	25.708	0.006	0.006	0.000	0.000	0.000	0.000
402	A	443	TRP	0	-0.043	-0.033	21.968	-0.015	-0.015	0.000	0.000	0.000	0.000
403	A	444	SER	0	-0.010	0.004	19.172	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	445	ASN	0	0.087	0.043	18.917	-0.025	-0.025	0.000	0.000	0.000	0.000
405	A	446	ASN	0	-0.062	-0.057	15.478	-0.091	-0.091	0.000	0.000	0.000	0.000
406	A	447	SER	0	-0.051	-0.022	14.261	-0.115	-0.115	0.000	0.000	0.000	0.000
407	A	448	THR	0	-0.069	-0.040	15.356	-0.028	-0.028	0.000	0.000	0.000	0.000
408	A	449	PRO	0	0.012	0.010	13.791	0.031	0.031	0.000	0.000	0.000	0.000
409	A	450	PRO	0	-0.012	-0.023	16.360	0.014	0.014	0.000	0.000	0.000	0.000
410	A	451	GLN	0	-0.014	0.009	19.038	0.041	0.041	0.000	0.000	0.000	0.000
411	A	452	ILE	0	0.001	-0.010	22.320	0.010	0.010	0.000	0.000	0.000	0.000
412	A	453	GLU	-1	-0.879	-0.940	25.702	-0.108	-0.108	0.000	0.000	0.000	0.000
413	A	454	LEU	0	-0.002	0.015	28.361	0.004	0.004	0.000	0.000	0.000	0.000
414	A	455	PHE	0	0.009	-0.005	29.462	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	456	ARG	1	1.005	1.006	34.702	0.046	0.046	0.000	0.000	0.000	0.000
416	A	457	ALA	0	0.019	0.006	38.058	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	458	ASN	0	-0.045	-0.026	39.633	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	459	GLY	0	0.033	0.016	36.308	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	460	GLU	-1	-0.971	-0.981	35.277	-0.064	-0.064	0.000	0.000	0.000	0.000
420	A	461	LYS	1	0.873	0.938	27.021	0.112	0.112	0.000	0.000	0.000	0.000
421	A	462	ILE	0	-0.050	-0.016	33.395	0.002	0.002	0.000	0.000	0.000	0.000
422	A	463	ALA	0	-0.004	-0.012	31.096	0.005	0.005	0.000	0.000	0.000	0.000
423	A	464	THR	0	0.013	-0.013	24.755	-0.012	-0.012	0.000	0.000	0.000	0.000
424	A	465	LEU	0	-0.030	-0.011	26.892	0.008	0.008	0.000	0.000	0.000	0.000
425	A	466	VAL	0	0.000	0.008	21.749	0.020	0.020	0.000	0.000	0.000	0.000
426	A	467	GLU	-1	-0.954	-0.962	19.758	-0.026	-0.026	0.000	0.000	0.000	0.000
427	A	468	ASN	0	0.010	-0.014	16.594	0.061	0.061	0.000	0.000	0.000	0.000
428	A	469	ASP	-1	-0.765	-0.878	16.573	-0.309	-0.309	0.000	0.000	0.000	0.000
429	A	470	LEU	0	-0.005	-0.010	10.686	0.017	0.017	0.000	0.000	0.000	0.000
430	A	471	ALA	0	-0.113	-0.075	11.906	-0.051	-0.051	0.000	0.000	0.000	0.000
431	A	472	ASP	-1	-0.796	-0.916	13.186	0.198	0.198	0.000	0.000	0.000	0.000
432	A	473	PRO	0	-0.013	-0.008	10.777	0.029	0.029	0.000	0.000	0.000	0.000
433	A	474	LYS	1	0.894	0.961	10.551	-0.331	-0.331	0.000	0.000	0.000	0.000
434	A	475	HIS	0	0.057	0.042	11.401	0.111	0.111	0.000	0.000	0.000	0.000
435	A	476	PRO	0	-0.015	-0.012	9.645	0.096	0.096	0.000	0.000	0.000	0.000
436	A	477	TYR	0	-0.034	-0.047	7.702	0.129	0.129	0.000	0.000	0.000	0.000
437	A	478	ALA	0	-0.022	-0.009	6.707	-0.480	-0.480	0.000	0.000	0.000	0.000
438	A	479	ARG	1	0.835	0.886	1.799	-26.277	-35.588	21.227	-6.130	-5.786	0.048
439	A	480	TYR	0	0.026	0.012	2.255	-5.625	-2.228	2.468	-2.143	-3.723	-0.004
440	A	481	ARG	1	0.873	0.979	3.268	0.561	0.251	-0.003	0.626	-0.314	0.000
441	A	482	GLU	-1	-0.915	-0.979	2.094	-16.931	-15.775	4.756	-2.535	-3.377	-0.041
442	A	483	ALA	0	0.018	0.025	2.072	2.229	-1.898	9.974	-3.556	-2.290	-0.003
443	A	484	GLN	0	-0.044	0.005	3.828	0.402	0.652	0.001	-0.108	-0.142	0.000
444	A	485	ARG	1	0.822	0.896	6.596	1.524	1.524	0.000	0.000	0.000	0.000
445	A	486	PRO	0	0.006	0.004	9.272	0.108	0.108	0.000	0.000	0.000	0.000
446	A	487	VAL	0	0.009	0.002	12.848	0.048	0.048	0.000	0.000	0.000	0.000
447	A	488	GLU	-1	-0.906	-0.958	15.322	-0.464	-0.464	0.000	0.000	0.000	0.000
448	A	489	PHE	0	-0.030	-0.028	18.582	0.038	0.038	0.000	0.000	0.000	0.000
449	A	490	GLY	0	0.039	0.024	21.696	-0.007	-0.007	0.000	0.000	0.000	0.000
450	A	491	THR	0	-0.075	-0.051	24.559	0.017	0.017	0.000	0.000	0.000	0.000
451	A	492	LEU	0	-0.017	0.018	26.549	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	493	THR	0	-0.036	-0.018	29.705	0.004	0.004	0.000	0.000	0.000	0.000
453	A	494	ALA	0	0.007	0.007	32.900	0.002	0.002	0.000	0.000	0.000	0.000
454	A	495	ALA	0	-0.019	-0.017	33.909	0.000	0.000	0.000	0.000	0.000	0.000
455	A	496	ASP	-1	-0.830	-0.871	36.242	-0.064	-0.064	0.000	0.000	0.000	0.000
456	A	497	GLY	0	-0.013	-0.016	37.821	0.001	0.001	0.000	0.000	0.000	0.000
457	A	498	LYS	1	0.915	0.957	38.148	0.056	0.056	0.000	0.000	0.000	0.000
458	A	499	THR	0	-0.046	-0.058	34.567	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	500	PRO	0	0.003	0.020	32.518	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	501	LEU	0	-0.011	-0.005	29.204	0.005	0.005	0.000	0.000	0.000	0.000
461	A	502	ASN	0	0.040	0.019	25.619	-0.013	-0.013	0.000	0.000	0.000	0.000
462	A	503	TYR	0	0.033	0.011	21.789	0.009	0.009	0.000	0.000	0.000	0.000
463	A	504	SER	0	-0.036	-0.010	18.421	-0.022	-0.022	0.000	0.000	0.000	0.000
464	A	505	VAL	0	0.025	-0.001	16.439	0.032	0.032	0.000	0.000	0.000	0.000
465	A	506	ILE	0	0.016	0.023	10.742	-0.053	-0.053	0.000	0.000	0.000	0.000
466	A	507	LYS	1	0.877	0.950	13.058	0.488	0.488	0.000	0.000	0.000	0.000
467	A	508	PRO	0	0.038	0.037	9.652	-0.159	-0.159	0.000	0.000	0.000	0.000
468	A	509	ALA	0	0.013	-0.005	6.049	-0.120	-0.120	0.000	0.000	0.000	0.000
469	A	510	GLY	0	-0.028	0.002	8.191	0.164	0.164	0.000	0.000	0.000	0.000
470	A	511	PHE	0	-0.015	-0.019	10.931	0.150	0.150	0.000	0.000	0.000	0.000
471	A	512	ASP	-1	-0.831	-0.932	13.887	-0.400	-0.400	0.000	0.000	0.000	0.000
472	A	513	PRO	0	-0.023	-0.023	17.303	0.047	0.047	0.000	0.000	0.000	0.000
473	A	514	ALA	0	0.002	0.017	20.501	0.034	0.034	0.000	0.000	0.000	0.000
474	A	515	LYS	1	0.893	0.956	15.370	0.411	0.411	0.000	0.000	0.000	0.000
475	A	516	ARG	1	0.923	0.963	19.677	0.115	0.115	0.000	0.000	0.000	0.000
476	A	517	TYR	0	-0.038	-0.011	13.180	0.006	0.006	0.000	0.000	0.000	0.000
477	A	518	PRO	0	-0.004	0.016	15.297	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	519	VAL	0	0.007	-0.011	16.235	-0.021	-0.021	0.000	0.000	0.000	0.000
479	A	520	ALA	0	-0.002	0.006	14.849	0.035	0.035	0.000	0.000	0.000	0.000
480	A	521	VAL	0	-0.014	-0.023	16.824	-0.029	-0.029	0.000	0.000	0.000	0.000
481	A	522	TYR	0	-0.013	0.003	17.406	0.017	0.017	0.000	0.000	0.000	0.000
482	A	523	VAL	0	0.014	0.006	19.455	-0.023	-0.023	0.000	0.000	0.000	0.000
483	A	524	TYR	0	0.008	-0.010	23.001	0.017	0.017	0.000	0.000	0.000	0.000
484	A	525	GLY	0	0.030	-0.008	25.257	0.007	0.007	0.000	0.000	0.000	0.000
485	A	526	GLY	0	0.066	0.041	28.151	0.003	0.003	0.000	0.000	0.000	0.000
486	A	527	PRO	0	0.010	-0.008	30.353	-0.008	-0.008	0.000	0.000	0.000	0.000
487	A	528	ALA	0	0.013	0.001	29.510	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	529	SER	0	-0.072	-0.030	26.217	-0.004	-0.004	0.000	0.000	0.000	0.000
489	A	530	GLN	0	0.037	0.023	25.686	0.005	0.005	0.000	0.000	0.000	0.000
490	A	531	THR	0	-0.043	-0.020	21.052	0.003	0.003	0.000	0.000	0.000	0.000
491	A	532	VAL	0	-0.095	-0.031	20.624	-0.031	-0.031	0.000	0.000	0.000	0.000
492	A	533	THR	0	-0.007	-0.003	21.490	0.002	0.002	0.000	0.000	0.000	0.000
493	A	534	ASP	-1	-0.829	-0.907	20.281	-0.345	-0.345	0.000	0.000	0.000	0.000
494	A	535	SER	0	-0.052	-0.038	19.787	0.018	0.018	0.000	0.000	0.000	0.000
495	A	536	TRP	0	0.041	0.024	11.093	-0.038	-0.038	0.000	0.000	0.000	0.000
496	A	537	PRO	0	-0.006	0.000	12.582	0.067	0.067	0.000	0.000	0.000	0.000
497	A	538	GLY	0	0.045	0.011	14.103	-0.012	-0.012	0.000	0.000	0.000	0.000
498	A	539	ARG	1	0.939	0.974	16.304	0.033	0.033	0.000	0.000	0.000	0.000
499	A	540	GLY	0	0.065	0.028	14.927	-0.032	-0.032	0.000	0.000	0.000	0.000
500	A	541	ASP	-1	-0.813	-0.913	14.185	0.083	0.083	0.000	0.000	0.000	0.000
501	A	542	HIS	0	-0.029	-0.003	14.843	-0.017	-0.017	0.000	0.000	0.000	0.000
502	A	543	LEU	0	0.044	0.020	10.188	-0.064	-0.064	0.000	0.000	0.000	0.000
503	A	544	PHE	0	0.019	0.012	9.780	-0.057	-0.057	0.000	0.000	0.000	0.000
504	A	545	ASN	0	0.033	0.009	10.604	0.078	0.078	0.000	0.000	0.000	0.000
505	A	546	GLN	0	0.036	0.040	6.741	-0.380	-0.380	0.000	0.000	0.000	0.000
506	A	547	TYR	0	-0.059	-0.080	5.871	-0.037	-0.037	0.000	0.000	0.000	0.000
507	A	548	LEU	0	0.018	0.001	6.689	0.313	0.313	0.000	0.000	0.000	0.000
508	A	549	ALA	0	0.008	0.015	8.395	0.040	0.040	0.000	0.000	0.000	0.000
509	A	550	GLN	0	-0.036	-0.036	2.459	-3.249	-1.722	0.978	-1.193	-1.312	-0.017
510	A	551	GLN	0	-0.012	0.010	4.405	-0.671	-0.478	-0.001	-0.024	-0.169	0.000
511	A	552	GLY	0	-0.010	0.008	7.430	-0.096	-0.096	0.000	0.000	0.000	0.000
512	A	553	TYR	0	-0.027	-0.025	10.343	-0.017	-0.017	0.000	0.000	0.000	0.000
513	A	554	VAL	0	0.004	0.001	11.818	-0.097	-0.097	0.000	0.000	0.000	0.000
514	A	555	VAL	0	-0.003	0.010	11.832	0.056	0.056	0.000	0.000	0.000	0.000
515	A	556	PHE	0	0.004	-0.003	14.772	-0.047	-0.047	0.000	0.000	0.000	0.000
516	A	557	SER	0	0.004	0.001	18.387	0.032	0.032	0.000	0.000	0.000	0.000
517	A	558	LEU	0	0.016	-0.006	20.599	-0.021	-0.021	0.000	0.000	0.000	0.000
518	A	559	ASP	-1	-0.747	-0.877	24.301	-0.097	-0.097	0.000	0.000	0.000	0.000
519	A	560	ASN	0	-0.052	-0.015	26.849	-0.004	-0.004	0.000	0.000	0.000	0.000
520	A	561	ARG	1	0.889	0.907	29.986	0.058	0.058	0.000	0.000	0.000	0.000
521	A	562	GLY	0	0.001	0.007	33.293	0.004	0.004	0.000	0.000	0.000	0.000
522	A	563	THR	0	-0.050	-0.016	28.425	0.003	0.003	0.000	0.000	0.000	0.000
523	A	564	PRO	0	-0.002	-0.001	29.666	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	565	ARG	1	0.717	0.792	28.855	0.088	0.088	0.000	0.000	0.000	0.000
525	A	566	ARG	1	0.891	0.948	31.010	0.092	0.092	0.000	0.000	0.000	0.000
526	A	567	GLY	0	0.032	0.026	34.913	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	568	ARG	1	0.935	0.977	38.400	0.036	0.036	0.000	0.000	0.000	0.000
528	A	569	ASP	-1	-0.892	-0.950	40.830	-0.043	-0.043	0.000	0.000	0.000	0.000
529	A	570	PHE	0	-0.086	-0.027	31.503	0.000	0.000	0.000	0.000	0.000	0.000
530	A	571	GLY	0	0.024	0.003	35.944	0.001	0.001	0.000	0.000	0.000	0.000
531	A	572	GLY	0	0.025	0.005	36.913	0.005	0.005	0.000	0.000	0.000	0.000
532	A	573	ALA	0	-0.041	-0.008	37.400	0.004	0.004	0.000	0.000	0.000	0.000
533	A	574	LEU	0	0.015	0.008	34.828	0.001	0.001	0.000	0.000	0.000	0.000
534	A	575	TYR	0	0.021	0.006	38.748	0.004	0.004	0.000	0.000	0.000	0.000
535	A	576	GLY	0	-0.053	-0.031	41.642	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	577	LYS	1	0.879	0.940	40.930	0.029	0.029	0.000	0.000	0.000	0.000
537	A	578	GLN	0	0.068	0.037	35.558	-0.006	-0.006	0.000	0.000	0.000	0.000
538	A	579	GLY	0	0.033	0.015	34.574	0.003	0.003	0.000	0.000	0.000	0.000
539	A	580	THR	0	-0.043	-0.029	35.662	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	581	VAL	0	-0.032	-0.021	35.331	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	582	GLU	-1	-0.741	-0.871	31.168	-0.031	-0.031	0.000	0.000	0.000	0.000
542	A	583	VAL	0	0.000	0.007	30.984	-0.004	-0.004	0.000	0.000	0.000	0.000
543	A	584	ALA	0	0.010	-0.007	31.642	-0.005	-0.005	0.000	0.000	0.000	0.000
544	A	585	ASP	-1	-0.756	-0.877	30.978	-0.071	-0.071	0.000	0.000	0.000	0.000
545	A	586	GLN	0	0.006	-0.016	25.632	-0.011	-0.011	0.000	0.000	0.000	0.000
546	A	587	LEU	0	0.026	0.021	27.820	-0.007	-0.007	0.000	0.000	0.000	0.000
547	A	588	ARG	1	0.892	0.947	29.893	0.066	0.066	0.000	0.000	0.000	0.000
548	A	589	GLY	0	0.028	0.016	26.368	-0.010	-0.010	0.000	0.000	0.000	0.000
549	A	590	VAL	0	0.011	0.018	25.753	-0.012	-0.012	0.000	0.000	0.000	0.000
550	A	591	ALA	0	-0.056	-0.037	26.814	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	592	TRP	0	0.027	0.015	21.759	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	593	LEU	0	0.028	0.005	20.821	-0.014	-0.014	0.000	0.000	0.000	0.000
553	A	594	LYS	1	0.918	0.958	24.288	0.056	0.056	0.000	0.000	0.000	0.000
554	A	595	GLN	0	-0.065	-0.025	26.747	0.007	0.007	0.000	0.000	0.000	0.000
555	A	596	GLN	0	-0.045	-0.004	22.499	-0.026	-0.026	0.000	0.000	0.000	0.000
556	A	597	PRO	0	0.015	0.007	23.979	0.011	0.011	0.000	0.000	0.000	0.000
557	A	598	TRP	0	0.051	0.020	17.920	0.000	0.000	0.000	0.000	0.000	0.000
558	A	599	VAL	0	0.002	-0.005	19.629	-0.009	-0.009	0.000	0.000	0.000	0.000
559	A	600	ASP	-1	-0.815	-0.894	21.031	-0.046	-0.046	0.000	0.000	0.000	0.000
560	A	601	PRO	0	-0.040	-0.033	22.914	0.010	0.010	0.000	0.000	0.000	0.000
561	A	602	ALA	0	-0.006	0.005	25.162	0.008	0.008	0.000	0.000	0.000	0.000
562	A	603	ARG	1	0.740	0.860	17.964	0.034	0.034	0.000	0.000	0.000	0.000
563	A	604	ILE	0	0.040	0.023	20.352	-0.006	-0.006	0.000	0.000	0.000	0.000
564	A	605	GLY	0	0.026	0.010	20.207	0.012	0.012	0.000	0.000	0.000	0.000
565	A	606	VAL	0	-0.040	-0.009	20.651	-0.020	-0.020	0.000	0.000	0.000	0.000
566	A	607	GLN	0	0.002	0.004	15.508	0.049	0.049	0.000	0.000	0.000	0.000
567	A	608	GLY	0	0.056	0.021	21.030	-0.023	-0.023	0.000	0.000	0.000	0.000
568	A	609	TRP	0	-0.002	0.013	22.019	0.017	0.017	0.000	0.000	0.000	0.000
569	A	610	SER	0	0.039	0.037	23.944	-0.019	-0.019	0.000	0.000	0.000	0.000
570	A	611	ASN	0	0.006	0.013	27.581	0.002	0.002	0.000	0.000	0.000	0.000
571	A	612	GLY	0	0.048	0.017	24.855	-0.006	-0.006	0.000	0.000	0.000	0.000
572	A	613	GLY	0	-0.027	0.013	25.873	0.001	0.001	0.000	0.000	0.000	0.000
573	A	614	TYR	0	-0.062	-0.057	26.930	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	615	MET	0	0.001	-0.009	27.554	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	616	THR	0	-0.039	-0.028	24.419	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	617	LEU	0	-0.024	-0.015	26.940	0.001	0.001	0.000	0.000	0.000	0.000
577	A	618	MET	0	0.009	0.011	30.072	0.000	0.000	0.000	0.000	0.000	0.000
578	A	619	LEU	0	-0.045	-0.017	26.632	-0.004	-0.004	0.000	0.000	0.000	0.000
579	A	620	LEU	0	-0.007	0.009	26.470	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	621	ALA	0	-0.018	0.009	30.065	0.000	0.000	0.000	0.000	0.000	0.000
581	A	622	LYS	1	0.847	0.926	33.247	0.006	0.006	0.000	0.000	0.000	0.000
582	A	623	ALA	0	0.010	0.003	31.079	-0.005	-0.005	0.000	0.000	0.000	0.000
583	A	624	SER	0	0.028	-0.012	30.187	0.001	0.001	0.000	0.000	0.000	0.000
584	A	625	ASP	-1	-0.974	-0.979	30.118	-0.014	-0.014	0.000	0.000	0.000	0.000
585	A	626	SER	0	-0.092	-0.040	29.078	-0.009	-0.009	0.000	0.000	0.000	0.000
586	A	627	TYR	0	-0.026	-0.010	24.247	-0.007	-0.007	0.000	0.000	0.000	0.000
587	A	628	ALA	0	0.046	0.028	23.521	0.006	0.006	0.000	0.000	0.000	0.000
588	A	629	CYS	0	-0.082	-0.050	20.143	-0.018	-0.018	0.000	0.000	0.000	0.000
589	A	630	GLY	0	0.033	-0.002	22.947	-0.013	-0.013	0.000	0.000	0.000	0.000
590	A	631	VAL	0	-0.012	-0.002	19.836	0.012	0.012	0.000	0.000	0.000	0.000
591	A	632	ALA	0	0.007	0.009	22.774	-0.011	-0.011	0.000	0.000	0.000	0.000
592	A	633	GLY	0	0.015	-0.007	23.817	0.014	0.014	0.000	0.000	0.000	0.000
593	A	634	ALA	0	-0.006	-0.018	24.700	-0.013	-0.013	0.000	0.000	0.000	0.000
594	A	635	PRO	0	-0.022	-0.007	27.899	-0.010	-0.010	0.000	0.000	0.000	0.000
595	A	636	VAL	0	0.044	0.040	29.817	0.004	0.004	0.000	0.000	0.000	0.000
596	A	637	THR	0	-0.045	-0.058	33.150	-0.004	-0.004	0.000	0.000	0.000	0.000
597	A	638	ASP	-1	-0.848	-0.937	35.337	0.020	0.020	0.000	0.000	0.000	0.000
598	A	639	TRP	0	0.029	0.004	33.025	0.003	0.003	0.000	0.000	0.000	0.000
599	A	640	GLY	0	-0.007	0.009	38.982	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	641	LEU	0	-0.053	-0.034	39.449	0.001	0.001	0.000	0.000	0.000	0.000
601	A	642	TYR	0	-0.046	-0.015	34.183	0.001	0.001	0.000	0.000	0.000	0.000
602	A	643	ASP	-1	-0.852	-0.929	39.131	0.020	0.020	0.000	0.000	0.000	0.000
603	A	644	SER	0	0.012	-0.019	41.489	-0.004	-0.004	0.000	0.000	0.000	0.000
604	A	645	HIS	0	-0.008	-0.001	42.277	-0.003	-0.003	0.000	0.000	0.000	0.000
605	A	646	TYR	0	0.094	0.055	34.150	-0.007	-0.007	0.000	0.000	0.000	0.000
606	A	647	THR	0	-0.002	-0.011	39.710	-0.004	-0.004	0.000	0.000	0.000	0.000
607	A	648	GLU	-1	-0.780	-0.874	40.617	0.006	0.006	0.000	0.000	0.000	0.000
608	A	649	ARG	1	0.832	0.944	37.364	0.001	0.001	0.000	0.000	0.000	0.000
609	A	650	TYR	0	-0.010	-0.016	36.760	-0.004	-0.004	0.000	0.000	0.000	0.000
610	A	651	MET	0	-0.032	0.005	40.281	-0.004	-0.004	0.000	0.000	0.000	0.000
611	A	652	ASP	-1	-0.794	-0.855	42.792	-0.006	-0.006	0.000	0.000	0.000	0.000
612	A	653	LEU	0	-0.011	-0.020	45.996	0.002	0.002	0.000	0.000	0.000	0.000
613	A	654	PRO	0	0.045	0.010	46.669	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	655	ALA	0	0.007	0.010	48.604	0.000	0.000	0.000	0.000	0.000	0.000
615	A	656	ARG	1	0.743	0.848	50.243	0.003	0.003	0.000	0.000	0.000	0.000
616	A	657	ASN	0	-0.033	-0.019	44.984	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	658	ASP	-1	-0.871	-0.914	47.432	0.009	0.009	0.000	0.000	0.000	0.000
618	A	659	ALA	0	-0.014	-0.025	47.462	0.001	0.001	0.000	0.000	0.000	0.000
619	A	660	GLY	0	0.023	0.014	44.603	0.000	0.000	0.000	0.000	0.000	0.000
620	A	661	TYR	0	0.016	-0.015	42.822	0.001	0.001	0.000	0.000	0.000	0.000
621	A	662	ARG	1	0.876	0.920	42.421	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	663	GLU	-1	-0.854	-0.914	41.270	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	664	ALA	0	0.018	0.039	38.656	0.000	0.000	0.000	0.000	0.000	0.000
624	A	665	ARG	1	0.901	0.996	37.745	-0.015	-0.015	0.000	0.000	0.000	0.000
625	A	666	VAL	0	0.065	0.017	33.799	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	667	LEU	0	-0.054	-0.039	36.720	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	668	THR	0	-0.075	-0.041	39.287	0.001	0.001	0.000	0.000	0.000	0.000
628	A	669	HIS	0	-0.024	-0.011	37.417	-0.003	-0.003	0.000	0.000	0.000	0.000
629	A	670	ILE	0	0.004	0.005	35.922	0.001	0.001	0.000	0.000	0.000	0.000
630	A	671	GLU	-1	-0.949	-0.984	37.347	0.020	0.020	0.000	0.000	0.000	0.000
631	A	672	GLY	0	-0.030	-0.008	37.185	0.000	0.000	0.000	0.000	0.000	0.000
632	A	673	LEU	0	-0.038	-0.012	30.692	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	674	ARG	1	0.902	0.949	33.357	-0.005	-0.005	0.000	0.000	0.000	0.000
634	A	675	SER	0	-0.041	-0.021	27.798	0.004	0.004	0.000	0.000	0.000	0.000
635	A	676	PRO	0	-0.043	-0.017	25.570	0.005	0.005	0.000	0.000	0.000	0.000
636	A	677	LEU	0	0.046	0.030	25.998	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	678	LEU	0	-0.020	0.009	21.114	0.009	0.009	0.000	0.000	0.000	0.000
638	A	679	LEU	0	-0.020	-0.024	24.985	-0.006	-0.006	0.000	0.000	0.000	0.000
639	A	680	ILE	0	0.015	-0.003	21.347	0.013	0.013	0.000	0.000	0.000	0.000
640	A	681	HIS	0	0.030	0.043	25.571	-0.013	-0.013	0.000	0.000	0.000	0.000
641	A	682	GLY	0	0.032	0.040	27.758	0.012	0.012	0.000	0.000	0.000	0.000
642	A	683	MET	0	-0.046	-0.037	28.645	-0.009	-0.009	0.000	0.000	0.000	0.000
643	A	684	ALA	0	0.042	0.026	31.497	-0.007	-0.007	0.000	0.000	0.000	0.000
644	A	685	ASP	-1	-0.829	-0.907	29.817	0.083	0.083	0.000	0.000	0.000	0.000
645	A	686	ASP	-1	-0.916	-0.962	32.126	0.080	0.080	0.000	0.000	0.000	0.000
646	A	687	ASN	0	0.007	0.022	31.479	-0.010	-0.010	0.000	0.000	0.000	0.000
647	A	688	VAL	0	-0.007	-0.003	30.784	-0.007	-0.007	0.000	0.000	0.000	0.000
648	A	689	LEU	0	0.045	0.016	32.803	0.008	0.008	0.000	0.000	0.000	0.000
649	A	690	PHE	0	0.091	0.038	31.619	-0.002	-0.002	0.000	0.000	0.000	0.000
650	A	691	THR	0	0.000	-0.010	34.427	0.001	0.001	0.000	0.000	0.000	0.000
651	A	692	ASN	0	0.010	0.010	33.846	-0.008	-0.008	0.000	0.000	0.000	0.000
652	A	693	SER	0	0.037	-0.030	31.113	-0.003	-0.003	0.000	0.000	0.000	0.000
653	A	694	THR	0	0.000	-0.002	33.611	-0.002	-0.002	0.000	0.000	0.000	0.000
654	A	695	SER	0	-0.003	0.007	36.521	-0.002	-0.002	0.000	0.000	0.000	0.000
655	A	696	LEU	0	0.045	0.019	32.018	-0.003	-0.003	0.000	0.000	0.000	0.000
656	A	697	MET	0	-0.051	-0.016	33.285	0.000	0.000	0.000	0.000	0.000	0.000
657	A	698	SER	0	-0.025	-0.008	35.561	-0.002	-0.002	0.000	0.000	0.000	0.000
658	A	699	ALA	0	0.010	0.004	38.174	-0.002	-0.002	0.000	0.000	0.000	0.000
659	A	700	LEU	0	0.015	-0.002	33.070	-0.003	-0.003	0.000	0.000	0.000	0.000
660	A	701	GLN	0	0.000	-0.008	35.559	-0.004	-0.004	0.000	0.000	0.000	0.000
661	A	702	LYS	1	0.903	0.959	38.710	-0.055	-0.055	0.000	0.000	0.000	0.000
662	A	703	ARG	1	0.918	0.972	39.081	-0.035	-0.035	0.000	0.000	0.000	0.000
663	A	704	GLY	0	-0.026	-0.012	39.669	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	705	GLN	0	0.018	0.026	33.100	-0.003	-0.003	0.000	0.000	0.000	0.000
665	A	706	PRO	0	-0.035	-0.015	32.435	0.005	0.005	0.000	0.000	0.000	0.000
666	A	707	PHE	0	-0.048	-0.038	29.733	-0.004	-0.004	0.000	0.000	0.000	0.000
667	A	708	GLU	-1	-0.829	-0.883	24.913	0.162	0.162	0.000	0.000	0.000	0.000
668	A	709	LEU	0	0.012	0.002	27.652	-0.006	-0.006	0.000	0.000	0.000	0.000
669	A	710	MET	0	-0.004	0.000	23.309	0.014	0.014	0.000	0.000	0.000	0.000
670	A	711	THR	0	-0.002	-0.003	26.403	-0.007	-0.007	0.000	0.000	0.000	0.000
671	A	712	TYR	0	-0.015	-0.041	21.824	0.004	0.004	0.000	0.000	0.000	0.000
672	A	713	PRO	0	0.020	0.003	27.897	-0.011	-0.011	0.000	0.000	0.000	0.000
673	A	714	GLY	0	0.001	-0.010	29.845	0.011	0.011	0.000	0.000	0.000	0.000
674	A	715	ALA	0	-0.023	0.018	26.623	0.000	0.000	0.000	0.000	0.000	0.000
675	A	716	LYS	1	0.907	0.942	27.993	-0.117	-0.117	0.000	0.000	0.000	0.000
676	A	717	HIS	0	-0.031	-0.026	27.909	-0.004	-0.004	0.000	0.000	0.000	0.000
677	A	718	GLY	0	-0.017	-0.003	24.104	-0.005	-0.005	0.000	0.000	0.000	0.000
678	A	719	LEU	0	-0.015	-0.006	21.202	0.009	0.009	0.000	0.000	0.000	0.000
679	A	720	SER	0	-0.007	-0.020	20.445	-0.003	-0.003	0.000	0.000	0.000	0.000
680	A	721	GLY	0	0.068	0.033	18.961	0.002	0.002	0.000	0.000	0.000	0.000
681	A	722	ALA	0	0.046	0.009	18.679	0.019	0.019	0.000	0.000	0.000	0.000
682	A	723	ASP	-1	-0.831	-0.909	19.662	0.260	0.260	0.000	0.000	0.000	0.000
683	A	724	ALA	0	-0.022	0.000	17.681	-0.007	-0.007	0.000	0.000	0.000	0.000
684	A	725	LEU	0	-0.015	-0.002	13.581	0.002	0.002	0.000	0.000	0.000	0.000
685	A	726	HIS	0	0.002	0.015	16.138	0.031	0.031	0.000	0.000	0.000	0.000
686	A	727	ARG	1	1.014	1.010	17.700	-0.185	-0.185	0.000	0.000	0.000	0.000
687	A	728	TYR	0	-0.100	-0.076	13.518	-0.019	-0.019	0.000	0.000	0.000	0.000
688	A	729	ARG	1	0.952	0.991	13.095	-0.659	-0.659	0.000	0.000	0.000	0.000
689	A	730	VAL	0	-0.018	-0.009	15.510	-0.002	-0.002	0.000	0.000	0.000	0.000
690	A	731	ALA	0	-0.013	-0.018	16.604	-0.020	-0.020	0.000	0.000	0.000	0.000
691	A	732	GLU	-1	-0.833	-0.888	10.567	0.940	0.940	0.000	0.000	0.000	0.000
692	A	733	ALA	0	0.004	0.006	14.753	-0.023	-0.023	0.000	0.000	0.000	0.000
693	A	734	PHE	0	-0.043	-0.011	17.123	-0.034	-0.034	0.000	0.000	0.000	0.000
694	A	735	LEU	0	0.062	0.016	15.512	-0.028	-0.028	0.000	0.000	0.000	0.000
695	A	736	GLY	0	-0.001	0.016	16.052	-0.028	-0.028	0.000	0.000	0.000	0.000
696	A	737	ARG	1	0.801	0.864	16.705	-0.219	-0.219	0.000	0.000	0.000	0.000
697	A	739	LEU	0	-0.013	-0.007	17.233	-0.026	-0.026	0.000	0.000	0.000	0.000
698	A	740	LYS	1	0.885	0.955	17.385	-0.110	-0.110	0.000	0.000	0.000	0.000
699	A	741	PRO	0	0.032	0.036	12.189	-0.045	-0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LYN)