FMO DATABASE

FMODB ID: 9G1Z2

Calculation Name: 3VA6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VA6

Chain ID: A

ChEMBL ID:

UniProt ID: Q89YQ8

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	750
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-18616664.483152
FMO2-HF: Nuclear repulsion	18315145.86834
FMO2-HF: Total energy	-301518.614812
FMO2-MP2: Total energy	-302405.564084

3D Structure Molmil

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:36:TYR)

Summations of interaction energy for fragment #1(A:36:TYR)

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.
-49.916	-45.749	33.308	-17.033	-20.442	-0.056

Interaction energy analysis for fragmet #1(A:36:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.068

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	38	GLN	0	-0.061	-0.036	3.316	-2.656	-0.465	-0.004	-0.985	-1.202	0.003
4	A	39	PHE	0	0.005	0.007	2.732	-1.807	-0.054	0.376	-0.577	-1.552	-0.005
5	A	40	ASP	-1	-0.899	-0.913	6.702	0.740	0.740	0.000	0.000	0.000	0.000
6	A	41	ASN	0	0.021	0.008	9.732	0.004	0.004	0.000	0.000	0.000	0.000
7	A	42	ILE	0	0.001	0.011	11.570	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	43	TYR	0	-0.037	-0.042	13.859	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	44	LEU	0	-0.004	-0.005	17.290	0.003	0.003	0.000	0.000	0.000	0.000
10	A	45	GLY	0	0.017	0.017	20.196	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	46	ALA	0	-0.037	-0.022	21.929	0.002	0.002	0.000	0.000	0.000	0.000
12	A	47	GLU	-1	-0.873	-0.920	24.128	0.102	0.102	0.000	0.000	0.000	0.000
13	A	48	ALA	0	-0.021	-0.007	22.032	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	49	SER	0	0.040	0.023	19.491	0.017	0.017	0.000	0.000	0.000	0.000
15	A	50	VAL	0	-0.045	-0.006	17.828	0.014	0.014	0.000	0.000	0.000	0.000
16	A	51	VAL	0	-0.004	-0.002	14.278	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	52	SER	0	-0.076	-0.071	15.450	0.013	0.013	0.000	0.000	0.000	0.000
18	A	53	CYS	0	-0.056	-0.024	14.950	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	54	PHE	0	0.047	0.026	10.718	0.021	0.021	0.000	0.000	0.000	0.000
20	A	55	LEU	0	-0.037	-0.008	14.781	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	56	GLN	0	0.037	0.021	13.978	0.026	0.026	0.000	0.000	0.000	0.000
22	A	57	ASP	-1	-0.739	-0.828	16.777	0.130	0.130	0.000	0.000	0.000	0.000
23	A	58	SER	0	-0.023	-0.049	19.489	0.017	0.017	0.000	0.000	0.000	0.000
24	A	59	GLU	-1	-0.806	-0.870	21.714	0.096	0.096	0.000	0.000	0.000	0.000
25	A	60	GLY	0	0.018	0.017	17.706	0.011	0.011	0.000	0.000	0.000	0.000
26	A	61	LEU	0	-0.029	0.007	17.001	0.046	0.046	0.000	0.000	0.000	0.000
27	A	62	ILE	0	-0.003	0.004	12.608	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	63	TRP	0	-0.057	-0.062	16.389	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	64	ILE	0	0.020	0.003	15.040	0.018	0.018	0.000	0.000	0.000	0.000
30	A	65	GLY	0	0.023	0.011	17.442	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	66	SER	0	0.035	-0.003	18.355	0.010	0.010	0.000	0.000	0.000	0.000
32	A	67	ASN	0	-0.019	-0.031	20.582	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	68	LYS	1	0.848	0.898	23.247	-0.103	-0.103	0.000	0.000	0.000	0.000
34	A	69	GLY	0	0.098	0.068	24.025	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	70	LEU	0	-0.035	0.005	21.255	0.013	0.013	0.000	0.000	0.000	0.000
36	A	71	PHE	0	0.029	-0.010	19.964	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	72	SER	0	0.039	0.033	19.553	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	73	TYR	0	0.034	-0.001	14.018	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	74	ASP	-1	-0.718	-0.820	17.582	0.296	0.296	0.000	0.000	0.000	0.000
40	A	75	GLY	0	0.033	0.034	15.958	0.002	0.002	0.000	0.000	0.000	0.000
41	A	76	TYR	0	-0.069	-0.041	17.031	0.044	0.044	0.000	0.000	0.000	0.000
42	A	77	SER	0	-0.020	-0.001	19.876	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	78	THR	0	-0.003	-0.005	18.400	0.003	0.003	0.000	0.000	0.000	0.000
44	A	79	GLN	0	-0.001	-0.008	20.874	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	80	GLN	0	-0.040	-0.005	23.296	0.009	0.009	0.000	0.000	0.000	0.000
46	A	81	HIS	1	0.842	0.918	24.032	-0.156	-0.156	0.000	0.000	0.000	0.000
47	A	82	PHE	0	0.042	0.027	24.468	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	83	THR	0	-0.018	-0.009	29.414	0.009	0.009	0.000	0.000	0.000	0.000
49	A	84	TYR	0	-0.007	0.000	32.413	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	85	GLY	0	-0.023	-0.005	33.306	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	86	GLU	-1	-0.835	-0.889	33.775	0.064	0.064	0.000	0.000	0.000	0.000
52	A	87	ASN	0	0.010	-0.007	33.244	0.005	0.005	0.000	0.000	0.000	0.000
53	A	88	ASN	0	-0.003	-0.031	29.827	0.005	0.005	0.000	0.000	0.000	0.000
54	A	89	ASN	0	-0.094	-0.028	28.498	0.004	0.004	0.000	0.000	0.000	0.000
55	A	90	THR	0	0.017	0.000	27.991	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	91	ARG	1	0.963	1.001	20.433	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	92	ILE	0	-0.027	0.002	21.432	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	93	TYR	0	-0.099	-0.059	21.392	0.012	0.012	0.000	0.000	0.000	0.000
59	A	94	CYS	0	-0.026	0.023	19.742	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	95	GLY	0	0.069	0.011	20.295	0.005	0.005	0.000	0.000	0.000	0.000
61	A	96	VAL	0	-0.015	0.006	20.180	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	97	ILE	0	0.019	0.015	19.898	0.004	0.004	0.000	0.000	0.000	0.000
63	A	98	ILE	0	-0.045	-0.016	23.483	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	99	ASP	-1	-0.834	-0.940	27.094	0.021	0.021	0.000	0.000	0.000	0.000
65	A	100	ASN	0	-0.038	0.010	25.710	0.008	0.008	0.000	0.000	0.000	0.000
66	A	101	THR	0	-0.003	-0.019	27.120	0.008	0.008	0.000	0.000	0.000	0.000
67	A	102	TYR	0	-0.030	-0.001	27.640	0.006	0.006	0.000	0.000	0.000	0.000
68	A	103	LEU	0	-0.007	0.000	21.972	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	104	TYR	0	0.016	0.009	24.926	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	105	MET	0	-0.006	-0.016	23.093	0.007	0.007	0.000	0.000	0.000	0.000
71	A	106	GLY	0	0.036	0.014	24.026	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	107	THR	0	-0.008	-0.014	25.152	0.013	0.013	0.000	0.000	0.000	0.000
73	A	108	ASP	-1	-0.743	-0.856	27.807	0.029	0.029	0.000	0.000	0.000	0.000
74	A	109	ASN	0	-0.012	-0.015	30.327	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	110	GLY	0	0.038	0.032	31.083	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	111	ILE	0	-0.050	-0.034	28.080	0.002	0.002	0.000	0.000	0.000	0.000
77	A	112	LEU	0	-0.027	0.020	27.730	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	113	VAL	0	0.021	0.011	28.188	0.003	0.003	0.000	0.000	0.000	0.000
79	A	114	TYR	0	-0.074	-0.075	25.677	0.003	0.003	0.000	0.000	0.000	0.000
80	A	115	ASN	0	0.026	0.004	28.011	0.007	0.007	0.000	0.000	0.000	0.000
81	A	116	TYR	0	0.036	0.013	24.746	0.000	0.000	0.000	0.000	0.000	0.000
82	A	117	ARG	1	0.788	0.883	26.563	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	118	ALA	0	-0.019	-0.007	29.793	0.002	0.002	0.000	0.000	0.000	0.000
84	A	119	ASP	-1	-0.756	-0.840	29.735	0.106	0.106	0.000	0.000	0.000	0.000
85	A	120	ARG	1	0.863	0.919	31.036	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	121	TYR	0	-0.012	-0.016	28.171	0.000	0.000	0.000	0.000	0.000	0.000
87	A	122	GLU	-1	-0.848	-0.923	32.797	0.047	0.047	0.000	0.000	0.000	0.000
88	A	123	GLN	0	0.016	-0.003	32.871	0.003	0.003	0.000	0.000	0.000	0.000
89	A	124	PRO	0	-0.016	0.004	34.242	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	125	GLU	-1	-0.942	-0.989	37.204	0.014	0.014	0.000	0.000	0.000	0.000
91	A	126	THR	0	-0.094	-0.043	36.386	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	127	ASP	-1	-0.903	-0.924	37.881	0.008	0.008	0.000	0.000	0.000	0.000
93	A	128	PHE	0	-0.036	-0.030	33.197	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	129	PRO	0	-0.006	0.001	32.491	0.001	0.001	0.000	0.000	0.000	0.000
95	A	130	THR	0	0.015	-0.016	32.921	0.003	0.003	0.000	0.000	0.000	0.000
96	A	131	ASP	-1	-0.861	-0.919	29.731	0.004	0.004	0.000	0.000	0.000	0.000
97	A	132	VAL	0	-0.019	-0.001	26.147	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	133	ARG	1	0.774	0.866	23.971	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	134	THR	0	0.023	0.010	21.223	0.001	0.001	0.000	0.000	0.000	0.000
100	A	135	MET	0	-0.007	0.000	22.412	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	136	ALA	0	0.013	0.017	22.268	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	137	LEU	0	0.012	0.016	23.313	0.000	0.000	0.000	0.000	0.000	0.000
103	A	138	GLN	0	-0.008	-0.004	24.644	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	139	GLY	0	-0.032	-0.009	27.227	0.004	0.004	0.000	0.000	0.000	0.000
105	A	140	ASP	-1	-0.793	-0.908	28.816	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	141	THR	0	-0.032	-0.023	30.462	0.008	0.008	0.000	0.000	0.000	0.000
107	A	142	LEU	0	0.016	0.009	25.892	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	143	TRP	0	-0.019	-0.022	26.756	0.001	0.001	0.000	0.000	0.000	0.000
109	A	144	LEU	0	0.001	-0.006	27.190	0.007	0.007	0.000	0.000	0.000	0.000
110	A	145	GLY	0	0.034	-0.001	26.958	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	146	ALA	0	0.027	0.016	27.253	0.009	0.009	0.000	0.000	0.000	0.000
112	A	147	LEU	0	0.033	0.011	27.952	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	148	ASN	0	-0.045	-0.027	30.679	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	149	GLY	0	0.019	0.018	32.432	0.000	0.000	0.000	0.000	0.000	0.000
115	A	150	LEU	0	0.000	0.022	29.259	0.001	0.001	0.000	0.000	0.000	0.000
116	A	151	TYR	0	-0.011	-0.025	31.435	0.002	0.002	0.000	0.000	0.000	0.000
117	A	152	THR	0	0.001	0.007	31.441	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	153	TYR	0	0.033	0.014	31.980	0.004	0.004	0.000	0.000	0.000	0.000
119	A	154	GLN	0	-0.050	-0.016	32.715	0.002	0.002	0.000	0.000	0.000	0.000
120	A	155	LEU	0	0.054	0.033	29.680	0.003	0.003	0.000	0.000	0.000	0.000
121	A	156	GLN	0	0.009	0.028	34.370	0.006	0.006	0.000	0.000	0.000	0.000
122	A	157	SER	0	-0.087	-0.069	37.659	0.002	0.002	0.000	0.000	0.000	0.000
123	A	158	ARG	1	0.941	0.968	37.233	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	159	LYS	1	0.931	0.981	38.321	0.021	0.021	0.000	0.000	0.000	0.000
125	A	160	LEU	0	0.050	0.024	35.005	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	161	THR	0	-0.072	-0.029	36.657	0.000	0.000	0.000	0.000	0.000	0.000
127	A	162	SER	0	0.038	0.017	36.113	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	163	PHE	0	-0.035	-0.008	34.401	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	164	ASP	-1	-0.741	-0.884	35.822	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	165	THR	0	-0.002	0.017	36.554	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	166	ARG	1	0.855	0.918	38.275	0.036	0.036	0.000	0.000	0.000	0.000
132	A	167	ARG	1	0.854	0.921	39.636	0.039	0.039	0.000	0.000	0.000	0.000
133	A	168	ASN	0	-0.057	-0.053	37.084	0.003	0.003	0.000	0.000	0.000	0.000
134	A	169	GLY	0	0.053	0.033	37.125	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	170	LEU	0	0.009	0.022	31.697	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	171	PRO	0	0.003	0.004	30.993	0.005	0.005	0.000	0.000	0.000	0.000
137	A	172	ASN	0	-0.016	-0.032	31.675	0.007	0.007	0.000	0.000	0.000	0.000
138	A	173	ASN	0	0.031	-0.002	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	174	THR	0	-0.024	0.012	28.608	0.003	0.003	0.000	0.000	0.000	0.000
140	A	175	ILE	0	-0.074	-0.038	26.114	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	176	TYR	0	0.028	0.006	22.739	0.013	0.013	0.000	0.000	0.000	0.000
142	A	177	SER	0	-0.013	-0.016	20.455	0.001	0.001	0.000	0.000	0.000	0.000
143	A	178	ILE	0	-0.001	0.004	22.206	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	179	ILE	0	0.006	0.025	18.116	0.009	0.009	0.000	0.000	0.000	0.000
145	A	180	ARG	1	0.903	0.945	21.317	0.129	0.129	0.000	0.000	0.000	0.000
146	A	181	THR	0	-0.002	-0.027	20.407	0.001	0.001	0.000	0.000	0.000	0.000
147	A	182	LYS	1	0.859	0.889	17.404	0.272	0.272	0.000	0.000	0.000	0.000
148	A	183	ASP	-1	-0.849	-0.882	22.547	-0.184	-0.184	0.000	0.000	0.000	0.000
149	A	184	ASN	0	-0.048	-0.033	25.120	0.017	0.017	0.000	0.000	0.000	0.000
150	A	185	GLN	0	-0.022	-0.007	25.832	0.024	0.024	0.000	0.000	0.000	0.000
151	A	186	ILE	0	0.005	0.014	25.050	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	187	TYR	0	0.002	-0.008	22.781	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	188	VAL	0	0.021	0.000	24.342	0.010	0.010	0.000	0.000	0.000	0.000
154	A	189	GLY	0	0.043	0.009	23.859	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	190	THR	0	-0.025	-0.017	24.924	0.017	0.017	0.000	0.000	0.000	0.000
156	A	191	TYR	0	0.009	-0.009	26.774	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	192	ASN	0	-0.036	-0.008	28.670	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	193	GLY	0	0.064	0.044	28.123	0.000	0.000	0.000	0.000	0.000	0.000
159	A	194	LEU	0	0.005	0.018	23.126	0.007	0.007	0.000	0.000	0.000	0.000
160	A	195	CYS	0	-0.112	-0.046	26.815	0.005	0.005	0.000	0.000	0.000	0.000
161	A	196	ARG	1	0.896	0.916	27.049	0.162	0.162	0.000	0.000	0.000	0.000
162	A	197	TYR	0	0.019	0.026	29.033	0.009	0.009	0.000	0.000	0.000	0.000
163	A	198	ILE	0	-0.001	0.008	31.436	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	199	PRO	0	0.000	-0.015	32.881	0.008	0.008	0.000	0.000	0.000	0.000
165	A	200	SER	0	-0.041	-0.013	35.654	0.005	0.005	0.000	0.000	0.000	0.000
166	A	201	ASN	0	0.008	-0.012	38.330	0.004	0.004	0.000	0.000	0.000	0.000
167	A	202	GLY	0	0.016	0.023	37.470	0.003	0.003	0.000	0.000	0.000	0.000
168	A	203	LYS	1	0.900	0.961	37.129	0.065	0.065	0.000	0.000	0.000	0.000
169	A	204	PHE	0	0.025	0.001	30.542	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	205	GLU	-1	-0.864	-0.896	31.748	-0.137	-0.137	0.000	0.000	0.000	0.000
171	A	206	GLY	0	0.003	-0.009	31.017	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	207	ILE	0	0.024	0.008	25.654	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	208	PRO	0	-0.022	-0.006	28.377	0.000	0.000	0.000	0.000	0.000	0.000
174	A	209	LEU	0	-0.006	-0.002	23.777	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	210	PRO	0	-0.010	-0.013	26.051	0.014	0.014	0.000	0.000	0.000	0.000
176	A	211	VAL	0	0.031	0.023	28.442	0.002	0.002	0.000	0.000	0.000	0.000
177	A	212	HIS	1	0.882	0.945	25.701	0.174	0.174	0.000	0.000	0.000	0.000
178	A	213	SER	0	0.032	0.015	30.551	0.005	0.005	0.000	0.000	0.000	0.000
179	A	214	SER	0	-0.019	-0.014	27.742	0.006	0.006	0.000	0.000	0.000	0.000
180	A	215	GLN	0	-0.010	0.014	25.582	0.007	0.007	0.000	0.000	0.000	0.000
181	A	216	SER	0	0.049	0.015	30.445	0.001	0.001	0.000	0.000	0.000	0.000
182	A	217	ASN	0	-0.100	-0.054	28.832	0.009	0.009	0.000	0.000	0.000	0.000
183	A	218	LEU	0	-0.006	-0.007	25.811	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	219	PHE	0	0.054	0.031	24.038	0.001	0.001	0.000	0.000	0.000	0.000
185	A	220	VAL	0	-0.049	-0.014	21.744	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	221	ASN	0	-0.050	-0.036	19.132	0.024	0.024	0.000	0.000	0.000	0.000
187	A	222	SER	0	0.002	0.002	15.649	0.017	0.017	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.025	-0.019	17.241	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	224	LEU	0	0.006	0.022	10.782	0.031	0.031	0.000	0.000	0.000	0.000
190	A	225	GLU	-1	-0.764	-0.857	15.253	-0.302	-0.302	0.000	0.000	0.000	0.000
191	A	226	ASP	-1	-0.741	-0.855	12.560	-1.004	-1.004	0.000	0.000	0.000	0.000
192	A	227	THR	0	0.001	-0.013	14.545	0.032	0.032	0.000	0.000	0.000	0.000
193	A	228	THR	0	0.012	0.013	12.982	0.099	0.099	0.000	0.000	0.000	0.000
194	A	229	ARG	1	0.791	0.869	9.249	1.687	1.687	0.000	0.000	0.000	0.000
195	A	230	GLN	0	-0.067	-0.020	16.104	0.097	0.097	0.000	0.000	0.000	0.000
196	A	231	CYS	0	-0.035	0.004	16.005	0.011	0.011	0.000	0.000	0.000	0.000
197	A	232	VAL	0	-0.043	-0.025	17.603	0.000	0.000	0.000	0.000	0.000	0.000
198	A	233	TRP	0	-0.015	-0.019	12.631	0.030	0.030	0.000	0.000	0.000	0.000
199	A	234	ILE	0	-0.007	-0.018	16.201	0.060	0.060	0.000	0.000	0.000	0.000
200	A	235	GLY	0	0.041	0.031	17.140	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	236	THR	0	-0.040	-0.033	17.896	0.036	0.036	0.000	0.000	0.000	0.000
202	A	237	GLU	-1	-0.766	-0.853	20.174	-0.099	-0.099	0.000	0.000	0.000	0.000
203	A	238	GLY	0	-0.007	-0.002	20.507	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	239	TYR	0	-0.040	-0.015	19.962	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	240	LEU	0	0.028	0.031	13.061	0.029	0.029	0.000	0.000	0.000	0.000
206	A	241	PHE	0	-0.037	-0.040	17.553	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	242	GLN	0	0.059	0.022	16.018	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	243	TYR	0	-0.004	0.011	18.822	0.035	0.035	0.000	0.000	0.000	0.000
209	A	244	PHE	0	0.062	0.024	19.100	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	245	PRO	0	0.017	-0.007	22.137	0.025	0.025	0.000	0.000	0.000	0.000
211	A	246	SER	0	-0.024	-0.002	24.459	0.019	0.019	0.000	0.000	0.000	0.000
212	A	247	THR	0	-0.001	-0.011	26.190	0.014	0.014	0.000	0.000	0.000	0.000
213	A	248	GLY	0	-0.011	0.006	27.158	0.015	0.015	0.000	0.000	0.000	0.000
214	A	249	GLN	0	-0.023	0.001	23.975	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	250	ILE	0	0.012	-0.005	23.623	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	251	LYS	1	0.836	0.920	17.212	0.624	0.624	0.000	0.000	0.000	0.000
217	A	252	GLN	0	-0.038	-0.029	20.827	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	253	THR	0	-0.046	-0.034	14.877	0.036	0.036	0.000	0.000	0.000	0.000
219	A	254	GLU	-1	-0.820	-0.908	13.818	-0.722	-0.722	0.000	0.000	0.000	0.000
220	A	255	ALA	0	-0.022	-0.028	17.325	0.048	0.048	0.000	0.000	0.000	0.000
221	A	256	PHE	0	0.009	0.020	12.846	0.001	0.001	0.000	0.000	0.000	0.000
222	A	257	HIS	0	0.011	-0.013	17.832	0.026	0.026	0.000	0.000	0.000	0.000
223	A	258	ASN	0	-0.044	-0.030	20.084	0.004	0.004	0.000	0.000	0.000	0.000
224	A	259	ASN	0	0.002	0.021	15.666	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	260	SER	0	-0.058	-0.052	17.860	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	261	ILE	0	-0.021	-0.013	14.311	0.007	0.007	0.000	0.000	0.000	0.000
227	A	262	LYS	1	0.823	0.891	15.154	0.033	0.033	0.000	0.000	0.000	0.000
228	A	263	SER	0	-0.036	-0.009	11.910	0.047	0.047	0.000	0.000	0.000	0.000
229	A	264	LEU	0	-0.020	-0.002	10.859	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	265	ALA	0	0.014	0.005	7.429	0.109	0.109	0.000	0.000	0.000	0.000
231	A	266	LEU	0	-0.014	-0.003	6.972	-0.165	-0.165	0.000	0.000	0.000	0.000
232	A	267	ASP	-1	-0.712	-0.828	1.573	-35.348	-45.472	26.286	-10.608	-5.554	-0.076
233	A	268	GLY	0	0.041	0.022	4.207	-0.156	0.009	-0.001	-0.028	-0.135	0.000
234	A	269	ASN	0	-0.091	-0.042	3.209	3.364	3.967	0.007	-0.215	-0.395	0.000
235	A	270	GLY	0	-0.016	-0.001	6.191	0.613	0.613	0.000	0.000	0.000	0.000
236	A	271	ASP	-1	-0.822	-0.882	4.490	-3.498	-3.380	-0.001	-0.005	-0.112	0.000
237	A	272	LEU	0	-0.071	-0.028	5.789	0.204	0.204	0.000	0.000	0.000	0.000
238	A	273	LEU	0	0.023	0.015	2.772	-2.155	-0.260	0.784	-0.682	-1.997	0.008
239	A	274	ALA	0	-0.004	-0.019	7.041	0.145	0.145	0.000	0.000	0.000	0.000
240	A	275	GLY	0	0.050	0.019	10.249	0.070	0.070	0.000	0.000	0.000	0.000
241	A	276	THR	0	-0.016	-0.023	11.085	-0.081	-0.081	0.000	0.000	0.000	0.000
242	A	277	ASP	-1	-0.766	-0.894	13.554	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	278	ASN	0	-0.053	-0.033	13.837	0.030	0.030	0.000	0.000	0.000	0.000
244	A	279	GLY	0	0.046	0.034	9.821	-0.059	-0.059	0.000	0.000	0.000	0.000
245	A	280	LEU	0	-0.026	0.003	3.834	-0.481	0.028	0.012	-0.103	-0.417	0.000
246	A	281	TYR	0	-0.009	-0.012	7.328	-0.193	-0.193	0.000	0.000	0.000	0.000
247	A	282	VAL	0	-0.002	0.005	3.163	-0.702	0.419	0.167	-0.315	-0.973	0.003
248	A	283	TYR	0	-0.042	-0.058	6.430	0.023	0.023	0.000	0.000	0.000	0.000
249	A	284	HIS	0	-0.047	-0.030	7.736	0.037	0.037	0.000	0.000	0.000	0.000
250	A	285	ASN	0	0.020	-0.013	9.062	0.326	0.326	0.000	0.000	0.000	0.000
251	A	286	ASP	-1	-0.766	-0.850	12.842	-0.664	-0.664	0.000	0.000	0.000	0.000
252	A	287	THR	0	-0.053	-0.011	15.757	0.078	0.078	0.000	0.000	0.000	0.000
253	A	288	THR	0	-0.077	-0.044	10.003	0.040	0.040	0.000	0.000	0.000	0.000
254	A	289	PRO	0	-0.025	-0.013	11.340	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	290	LEU	0	0.018	0.024	9.251	-0.230	-0.230	0.000	0.000	0.000	0.000
256	A	291	GLN	0	-0.036	-0.012	2.973	-3.168	-1.658	0.149	-0.555	-1.105	-0.006
257	A	292	HIS	0	-0.049	-0.036	6.843	0.116	0.116	0.000	0.000	0.000	0.000
258	A	293	ILE	0	-0.020	-0.005	2.794	-0.933	0.002	0.298	-0.228	-1.005	0.000
259	A	294	ILE	0	0.000	-0.010	6.112	0.206	0.206	0.000	0.000	0.000	0.000
260	A	295	HIS	0	-0.050	-0.026	8.784	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	296	ASP	-1	-0.834	-0.926	10.691	0.106	0.106	0.000	0.000	0.000	0.000
262	A	297	SER	0	-0.039	-0.014	12.716	0.038	0.038	0.000	0.000	0.000	0.000
263	A	298	ARG	1	0.873	0.920	15.661	-0.081	-0.081	0.000	0.000	0.000	0.000
264	A	299	ASN	0	0.018	0.017	10.779	0.058	0.058	0.000	0.000	0.000	0.000
265	A	300	ILE	0	0.028	0.007	12.627	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	301	GLN	0	0.008	0.013	9.050	0.071	0.071	0.000	0.000	0.000	0.000
267	A	302	SER	0	-0.009	0.005	7.947	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	303	LEU	0	0.037	0.017	6.004	0.073	0.073	0.000	0.000	0.000	0.000
269	A	304	THR	0	-0.021	-0.003	7.865	0.011	0.011	0.000	0.000	0.000	0.000
270	A	305	ASN	0	-0.028	-0.023	10.895	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	306	ASN	0	0.092	0.043	11.050	0.002	0.002	0.000	0.000	0.000	0.000
272	A	307	ILE	0	-0.025	0.019	12.347	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	308	ILE	0	-0.007	0.004	8.156	0.039	0.039	0.000	0.000	0.000	0.000
274	A	309	TRP	0	-0.084	-0.064	12.393	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	310	ASN	0	-0.018	-0.024	12.413	0.003	0.003	0.000	0.000	0.000	0.000
276	A	311	ILE	0	0.007	0.024	6.291	0.094	0.094	0.000	0.000	0.000	0.000
277	A	312	PHE	0	-0.011	-0.003	8.153	-0.176	-0.176	0.000	0.000	0.000	0.000
278	A	313	ALA	0	0.034	0.031	7.192	0.292	0.292	0.000	0.000	0.000	0.000
279	A	314	ASP	-1	-0.771	-0.866	8.332	0.508	0.508	0.000	0.000	0.000	0.000
280	A	315	GLN	0	0.001	-0.026	10.510	-0.075	-0.075	0.000	0.000	0.000	0.000
281	A	316	GLU	-1	-0.886	-0.880	11.694	0.355	0.355	0.000	0.000	0.000	0.000
282	A	317	HIS	0	-0.020	-0.020	6.962	-0.097	-0.097	0.000	0.000	0.000	0.000
283	A	318	ASN	0	-0.022	-0.011	5.939	0.642	0.642	0.000	0.000	0.000	0.000
284	A	319	ILE	0	-0.037	-0.014	2.617	-2.436	-0.826	1.293	-0.711	-2.192	0.007
285	A	320	TRP	0	-0.043	-0.032	4.721	-0.325	-0.227	-0.001	-0.003	-0.094	0.000
286	A	321	LEU	0	0.012	0.002	4.398	-0.273	-0.103	-0.001	-0.008	-0.161	0.000
287	A	322	GLY	0	0.030	0.005	8.146	-0.075	-0.075	0.000	0.000	0.000	0.000
288	A	323	THR	0	-0.013	-0.033	10.816	-0.053	-0.053	0.000	0.000	0.000	0.000
289	A	324	ASP	-1	-0.856	-0.934	13.540	0.079	0.079	0.000	0.000	0.000	0.000
290	A	325	TYR	0	-0.046	-0.028	15.257	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	326	GLY	0	0.061	0.046	14.617	0.009	0.009	0.000	0.000	0.000	0.000
292	A	327	ILE	0	-0.014	0.007	10.687	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	328	SER	0	0.003	-0.012	6.703	-0.068	-0.068	0.000	0.000	0.000	0.000
294	A	329	LEU	0	-0.022	0.003	6.936	0.077	0.077	0.000	0.000	0.000	0.000
295	A	330	SER	0	-0.031	-0.022	2.326	-4.162	-2.945	3.946	-1.988	-3.176	0.010
296	A	331	ARG	1	0.854	0.904	4.607	-1.122	-0.991	-0.001	-0.016	-0.114	0.000
297	A	332	TYR	0	-0.015	-0.008	4.897	0.778	1.043	-0.001	-0.006	-0.258	0.000
298	A	333	ASN	0	-0.021	-0.028	7.359	-0.400	-0.400	0.000	0.000	0.000	0.000
299	A	334	SER	0	0.068	0.062	10.225	-0.219	-0.219	0.000	0.000	0.000	0.000
300	A	335	ALA	0	-0.024	-0.009	12.498	-0.043	-0.043	0.000	0.000	0.000	0.000
301	A	336	LEU	0	-0.139	-0.054	16.014	-0.037	-0.037	0.000	0.000	0.000	0.000
302	A	337	GLN	0	0.076	0.052	15.969	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	338	PHE	0	0.024	-0.019	17.149	-0.035	-0.035	0.000	0.000	0.000	0.000
304	A	339	ILE	0	-0.008	0.005	18.623	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	340	PRO	0	0.002	0.008	19.557	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	341	ILE	0	0.058	0.011	22.331	0.020	0.020	0.000	0.000	0.000	0.000
307	A	342	SER	0	-0.024	-0.002	23.404	0.012	0.012	0.000	0.000	0.000	0.000
308	A	343	GLN	0	-0.008	-0.012	20.777	0.016	0.016	0.000	0.000	0.000	0.000
309	A	344	ILE	0	-0.044	-0.015	25.119	0.014	0.014	0.000	0.000	0.000	0.000
310	A	345	THR	0	-0.005	-0.034	28.422	0.007	0.007	0.000	0.000	0.000	0.000
311	A	346	GLY	0	0.068	0.034	28.114	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	347	THR	0	-0.154	-0.062	28.821	0.006	0.006	0.000	0.000	0.000	0.000
313	A	348	GLY	0	0.058	0.034	27.194	0.000	0.000	0.000	0.000	0.000	0.000
314	A	349	ASP	-1	-0.877	-0.904	27.948	-0.079	-0.079	0.000	0.000	0.000	0.000
315	A	350	GLY	0	0.077	0.039	27.948	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	351	ASN	0	-0.037	-0.046	28.216	0.009	0.009	0.000	0.000	0.000	0.000
317	A	352	GLN	0	-0.020	0.016	26.327	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	353	PHE	0	-0.019	-0.006	27.282	0.009	0.009	0.000	0.000	0.000	0.000
319	A	354	TYR	0	0.015	0.001	30.070	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	355	SER	0	0.000	0.006	32.873	0.007	0.007	0.000	0.000	0.000	0.000
321	A	356	LEU	0	0.000	0.007	28.661	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	357	PHE	0	0.031	0.006	33.278	0.004	0.004	0.000	0.000	0.000	0.000
323	A	358	ARG	1	0.720	0.824	34.154	-0.061	-0.061	0.000	0.000	0.000	0.000
324	A	359	ASP	-1	-0.756	-0.848	36.633	0.023	0.023	0.000	0.000	0.000	0.000
325	A	360	SER	0	-0.054	-0.075	39.933	0.005	0.005	0.000	0.000	0.000	0.000
326	A	361	LYS	1	0.753	0.876	42.416	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	362	GLY	0	0.006	0.018	38.421	0.003	0.003	0.000	0.000	0.000	0.000
328	A	363	PHE	0	-0.064	-0.033	36.735	0.002	0.002	0.000	0.000	0.000	0.000
329	A	364	TYR	0	-0.011	-0.003	31.490	0.001	0.001	0.000	0.000	0.000	0.000
330	A	365	TRP	0	-0.044	-0.043	34.810	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	366	PHE	0	0.004	0.000	27.824	0.000	0.000	0.000	0.000	0.000	0.000
332	A	367	GLY	0	0.070	0.018	33.037	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	368	GLY	0	0.022	-0.002	32.960	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	369	ALA	0	-0.046	-0.009	32.804	0.002	0.002	0.000	0.000	0.000	0.000
335	A	370	ASN	0	-0.075	-0.052	32.618	0.005	0.005	0.000	0.000	0.000	0.000
336	A	371	GLY	0	0.079	0.051	34.950	0.002	0.002	0.000	0.000	0.000	0.000
337	A	372	LEU	0	-0.020	-0.015	35.399	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	373	ILE	0	-0.007	-0.004	30.930	0.002	0.002	0.000	0.000	0.000	0.000
339	A	374	ARG	1	0.856	0.939	34.852	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	375	PHE	0	-0.027	-0.024	29.722	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	376	THR	0	0.023	0.011	33.825	0.005	0.005	0.000	0.000	0.000	0.000
342	A	377	ASP	-1	-0.751	-0.867	30.279	0.078	0.078	0.000	0.000	0.000	0.000
343	A	378	PRO	0	-0.010	0.006	27.457	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	379	ALA	0	0.022	0.027	24.279	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	380	GLY	0	-0.007	0.013	24.915	0.014	0.014	0.000	0.000	0.000	0.000
346	A	381	GLU	-1	-0.900	-0.958	26.018	0.092	0.092	0.000	0.000	0.000	0.000
347	A	382	ARG	1	0.915	0.946	28.378	-0.077	-0.077	0.000	0.000	0.000	0.000
348	A	383	HIS	1	0.871	0.941	27.372	-0.032	-0.032	0.000	0.000	0.000	0.000
349	A	384	ASP	-1	-0.878	-0.941	32.568	0.022	0.022	0.000	0.000	0.000	0.000
350	A	385	ALA	0	0.037	0.028	32.914	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	386	ILE	0	-0.062	-0.016	34.957	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	387	TRP	0	-0.034	-0.026	30.599	0.001	0.001	0.000	0.000	0.000	0.000
353	A	388	TYR	0	-0.016	-0.005	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	389	ARG	1	0.824	0.885	34.012	0.050	0.050	0.000	0.000	0.000	0.000
355	A	390	MET	0	0.005	0.004	40.254	0.003	0.003	0.000	0.000	0.000	0.000
356	A	391	GLY	0	-0.027	-0.016	41.778	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	392	ASP	-1	-0.864	-0.913	40.432	-0.029	-0.029	0.000	0.000	0.000	0.000
358	A	393	LYS	1	0.921	0.940	42.882	0.033	0.033	0.000	0.000	0.000	0.000
359	A	394	THR	0	-0.032	-0.002	43.389	0.003	0.003	0.000	0.000	0.000	0.000
360	A	395	TYR	0	-0.011	-0.005	41.292	0.004	0.004	0.000	0.000	0.000	0.000
361	A	396	PRO	0	0.008	0.017	42.490	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	397	LEU	0	-0.004	-0.009	40.780	0.003	0.003	0.000	0.000	0.000	0.000
363	A	398	SER	0	-0.030	-0.031	44.548	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	399	HIS	0	0.033	0.005	41.473	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	400	ASN	0	0.033	0.032	38.007	0.007	0.007	0.000	0.000	0.000	0.000
366	A	401	ARG	1	0.899	0.962	35.122	0.072	0.072	0.000	0.000	0.000	0.000
367	A	402	ILE	0	-0.010	0.002	36.968	0.005	0.005	0.000	0.000	0.000	0.000
368	A	403	ARG	1	0.805	0.882	37.521	0.042	0.042	0.000	0.000	0.000	0.000
369	A	404	HIS	0	0.009	0.010	38.978	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	405	ILE	0	0.003	0.014	36.508	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	406	TYR	0	0.033	0.029	40.419	0.002	0.002	0.000	0.000	0.000	0.000
372	A	407	GLU	-1	-0.748	-0.842	42.912	0.022	0.022	0.000	0.000	0.000	0.000
373	A	408	ASP	-1	-0.757	-0.867	44.711	0.011	0.011	0.000	0.000	0.000	0.000
374	A	409	LYS	1	0.822	0.894	48.266	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	410	GLU	-1	-0.865	-0.904	50.861	0.013	0.013	0.000	0.000	0.000	0.000
376	A	411	GLN	0	-0.055	-0.014	47.247	0.000	0.000	0.000	0.000	0.000	0.000
377	A	412	GLN	0	0.030	0.033	47.469	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	413	LEU	0	-0.027	-0.005	41.383	0.000	0.000	0.000	0.000	0.000	0.000
379	A	414	TRP	0	0.010	-0.038	44.968	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	415	ILE	0	-0.025	-0.011	41.061	0.000	0.000	0.000	0.000	0.000	0.000
381	A	416	ALA	0	-0.007	0.002	42.558	0.000	0.000	0.000	0.000	0.000	0.000
382	A	417	THR	0	0.016	-0.011	41.889	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	418	ASP	-1	-0.830	-0.909	41.926	-0.046	-0.046	0.000	0.000	0.000	0.000
384	A	419	GLY	0	0.003	-0.015	44.629	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	420	SER	0	-0.014	-0.018	47.075	0.003	0.003	0.000	0.000	0.000	0.000
386	A	421	ILE	0	-0.011	0.015	46.683	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	422	ASN	0	-0.042	-0.035	45.818	0.001	0.001	0.000	0.000	0.000	0.000
388	A	423	ARG	1	0.916	0.969	47.128	0.000	0.000	0.000	0.000	0.000	0.000
389	A	424	TYR	0	-0.040	-0.026	43.054	0.000	0.000	0.000	0.000	0.000	0.000
390	A	425	ASP	-1	-0.782	-0.865	46.939	0.006	0.006	0.000	0.000	0.000	0.000
391	A	426	TYR	0	-0.028	-0.057	43.010	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	427	ALA	0	-0.060	-0.009	47.332	0.001	0.001	0.000	0.000	0.000	0.000
393	A	428	THR	0	-0.047	-0.061	49.731	0.000	0.000	0.000	0.000	0.000	0.000
394	A	429	ARG	1	0.906	0.960	43.178	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	430	GLN	0	0.034	0.013	45.253	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	431	PHE	0	-0.005	-0.006	41.964	0.002	0.002	0.000	0.000	0.000	0.000
397	A	432	ILE	0	-0.028	-0.001	47.394	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	433	HIS	0	-0.006	0.006	49.206	0.001	0.001	0.000	0.000	0.000	0.000
399	A	434	TYR	0	0.065	0.028	50.956	0.002	0.002	0.000	0.000	0.000	0.000
400	A	435	ASN	0	-0.013	0.010	52.372	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	436	ILE	0	0.038	0.014	53.346	0.002	0.002	0.000	0.000	0.000	0.000
402	A	437	VAL	0	-0.006	-0.013	55.927	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	438	ASP	-1	-0.754	-0.853	58.535	-0.013	-0.013	0.000	0.000	0.000	0.000
404	A	439	ASN	0	-0.097	-0.065	60.476	0.000	0.000	0.000	0.000	0.000	0.000
405	A	440	THR	0	-0.091	-0.038	63.186	0.000	0.000	0.000	0.000	0.000	0.000
406	A	441	GLY	0	0.047	0.025	61.265	0.000	0.000	0.000	0.000	0.000	0.000
407	A	442	THR	0	-0.114	-0.050	56.621	0.000	0.000	0.000	0.000	0.000	0.000
408	A	443	TYR	0	0.052	0.004	56.035	0.001	0.001	0.000	0.000	0.000	0.000
409	A	444	ASN	0	0.043	0.016	53.380	0.001	0.001	0.000	0.000	0.000	0.000
410	A	445	THR	0	0.062	0.024	50.755	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	446	ASN	0	-0.008	0.007	49.892	0.001	0.001	0.000	0.000	0.000	0.000
412	A	447	TRP	0	-0.023	0.010	46.425	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	448	THR	0	0.021	0.004	46.133	0.002	0.002	0.000	0.000	0.000	0.000
414	A	449	TYR	0	-0.061	-0.041	42.372	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	450	TYR	0	0.039	0.012	40.357	0.001	0.001	0.000	0.000	0.000	0.000
416	A	451	ILE	0	-0.016	0.002	44.618	0.000	0.000	0.000	0.000	0.000	0.000
417	A	452	PHE	0	-0.006	0.004	45.585	0.002	0.002	0.000	0.000	0.000	0.000
418	A	453	GLU	-1	-0.722	-0.857	48.042	0.008	0.008	0.000	0.000	0.000	0.000
419	A	454	ASP	-1	-0.738	-0.838	50.862	0.007	0.007	0.000	0.000	0.000	0.000
420	A	455	THR	0	-0.043	-0.051	53.422	0.001	0.001	0.000	0.000	0.000	0.000
421	A	456	ALA	0	-0.067	-0.031	55.566	0.001	0.001	0.000	0.000	0.000	0.000
422	A	457	GLY	0	0.020	0.024	56.466	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	458	GLN	0	-0.058	-0.032	56.547	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	459	LEU	0	-0.041	-0.026	50.180	0.001	0.001	0.000	0.000	0.000	0.000
425	A	460	TRP	0	-0.027	-0.031	50.952	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	461	ILE	0	0.015	-0.008	49.254	0.000	0.000	0.000	0.000	0.000	0.000
427	A	462	SER	0	-0.017	-0.021	45.886	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	463	THR	0	-0.014	-0.017	47.908	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	464	CYS	0	-0.007	0.014	45.867	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	465	LEU	0	0.004	-0.019	48.281	0.000	0.000	0.000	0.000	0.000	0.000
431	A	466	GLY	0	-0.005	-0.001	51.718	0.001	0.001	0.000	0.000	0.000	0.000
432	A	467	GLY	0	0.021	0.021	52.458	0.002	0.002	0.000	0.000	0.000	0.000
433	A	468	ILE	0	-0.012	-0.012	50.946	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	469	PHE	0	0.008	0.004	52.885	0.001	0.001	0.000	0.000	0.000	0.000
435	A	470	VAL	0	-0.030	-0.012	53.990	0.001	0.001	0.000	0.000	0.000	0.000
436	A	471	VAL	0	-0.007	-0.007	55.641	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	472	ASP	-1	-0.782	-0.873	56.947	0.004	0.004	0.000	0.000	0.000	0.000
438	A	473	LYS	1	0.825	0.882	52.337	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	474	HIS	0	-0.034	-0.047	56.468	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	475	LYS	1	0.789	0.890	58.856	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	476	LEU	0	0.022	0.035	53.891	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	477	MET	0	-0.077	-0.039	54.184	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	478	GLN	0	-0.021	-0.026	57.046	0.000	0.000	0.000	0.000	0.000	0.000
444	A	479	SER	0	-0.060	-0.003	59.429	0.000	0.000	0.000	0.000	0.000	0.000
445	A	480	THR	0	0.008	0.008	60.322	0.000	0.000	0.000	0.000	0.000	0.000
446	A	481	SER	0	-0.019	-0.019	60.698	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	482	GLY	0	-0.054	-0.009	61.297	0.001	0.001	0.000	0.000	0.000	0.000
448	A	483	GLN	0	-0.063	-0.054	58.024	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	484	TYR	0	-0.034	-0.039	58.363	0.001	0.001	0.000	0.000	0.000	0.000
450	A	485	ILE	0	0.001	-0.004	59.399	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	486	ALA	0	-0.007	-0.004	58.139	0.001	0.001	0.000	0.000	0.000	0.000
452	A	487	GLU	-1	-0.777	-0.865	60.079	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	488	GLN	0	-0.024	-0.014	59.572	0.000	0.000	0.000	0.000	0.000	0.000
454	A	489	ASN	0	0.006	-0.007	56.401	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	490	TYR	0	-0.046	-0.013	55.743	0.001	0.001	0.000	0.000	0.000	0.000
456	A	491	SER	0	0.044	-0.003	56.080	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	492	VAL	0	0.022	0.021	56.320	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	493	HIS	0	-0.042	-0.013	58.498	0.001	0.001	0.000	0.000	0.000	0.000
459	A	494	ASN	0	-0.050	-0.042	61.661	0.000	0.000	0.000	0.000	0.000	0.000
460	A	495	GLY	0	0.034	0.023	59.539	0.001	0.001	0.000	0.000	0.000	0.000
461	A	496	LEU	0	0.018	0.013	53.175	0.000	0.000	0.000	0.000	0.000	0.000
462	A	497	SER	0	-0.047	-0.062	52.450	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	498	GLY	0	-0.016	-0.016	52.132	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	499	MET	0	0.001	0.024	52.396	0.002	0.002	0.000	0.000	0.000	0.000
465	A	500	PHE	0	0.003	0.000	47.476	0.000	0.000	0.000	0.000	0.000	0.000
466	A	501	ILE	0	-0.034	-0.011	46.885	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	502	ASN	0	0.024	0.022	39.540	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	503	GLN	0	0.054	0.048	38.588	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	504	ILE	0	-0.022	-0.011	43.808	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	505	ILE	0	0.004	-0.002	42.677	0.001	0.001	0.000	0.000	0.000	0.000
471	A	506	PRO	0	-0.026	0.002	46.512	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	507	ASP	-1	-0.693	-0.838	48.006	0.011	0.011	0.000	0.000	0.000	0.000
473	A	508	ASN	0	0.031	0.022	47.812	0.000	0.000	0.000	0.000	0.000	0.000
474	A	509	GLU	-1	-0.909	-0.971	51.029	0.018	0.018	0.000	0.000	0.000	0.000
475	A	510	GLY	0	-0.066	-0.041	53.555	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	511	ASN	0	-0.131	-0.065	53.477	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	512	VAL	0	0.033	0.016	50.539	0.001	0.001	0.000	0.000	0.000	0.000
478	A	513	TRP	0	-0.031	-0.019	48.073	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	514	VAL	0	-0.007	-0.020	48.235	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	515	LEU	0	0.009	0.020	42.019	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	516	LEU	0	-0.037	-0.034	45.653	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	517	TYR	0	0.012	0.013	41.329	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	518	ASN	0	-0.056	-0.034	42.226	0.000	0.000	0.000	0.000	0.000	0.000
484	A	519	ASN	0	0.041	0.019	45.352	0.003	0.003	0.000	0.000	0.000	0.000
485	A	520	LYS	1	0.968	0.994	46.602	0.026	0.026	0.000	0.000	0.000	0.000
486	A	521	GLY	0	0.043	0.012	47.370	0.002	0.002	0.000	0.000	0.000	0.000
487	A	522	ILE	0	-0.046	-0.009	45.946	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	523	ASP	-1	-0.742	-0.844	49.041	-0.015	-0.015	0.000	0.000	0.000	0.000
489	A	524	LYS	1	0.858	0.964	51.223	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	525	ILE	0	0.017	0.007	53.587	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	526	ASN	0	0.038	0.014	55.716	0.002	0.002	0.000	0.000	0.000	0.000
492	A	527	PRO	0	0.013	0.010	56.591	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	528	ARG	1	0.891	0.957	58.228	-0.009	-0.009	0.000	0.000	0.000	0.000
494	A	529	THR	0	0.009	-0.003	62.473	0.000	0.000	0.000	0.000	0.000	0.000
495	A	530	ARG	1	0.888	0.939	60.504	0.005	0.005	0.000	0.000	0.000	0.000
496	A	531	GLU	-1	-0.946	-0.965	60.654	-0.005	-0.005	0.000	0.000	0.000	0.000
497	A	532	VAL	0	-0.003	-0.004	55.873	0.001	0.001	0.000	0.000	0.000	0.000
498	A	533	THR	0	0.006	0.000	56.574	0.000	0.000	0.000	0.000	0.000	0.000
499	A	534	LYS	1	0.742	0.897	51.238	0.020	0.020	0.000	0.000	0.000	0.000
500	A	535	LEU	0	-0.004	-0.007	51.852	0.001	0.001	0.000	0.000	0.000	0.000
501	A	536	PHE	0	0.050	0.014	47.936	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	537	ALA	0	-0.003	-0.007	48.483	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	538	ASP	-1	-0.886	-0.946	50.155	-0.012	-0.012	0.000	0.000	0.000	0.000
504	A	539	GLU	-1	-0.824	-0.876	43.223	-0.011	-0.011	0.000	0.000	0.000	0.000
505	A	540	LEU	0	0.018	0.018	42.934	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	541	THR	0	-0.003	-0.025	45.342	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	542	GLY	0	0.004	0.005	44.733	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	543	GLU	-1	-0.950	-0.980	39.655	-0.053	-0.053	0.000	0.000	0.000	0.000
509	A	544	LYS	1	0.864	0.927	39.712	0.018	0.018	0.000	0.000	0.000	0.000
510	A	545	SER	0	-0.110	-0.049	41.615	0.003	0.003	0.000	0.000	0.000	0.000
511	A	546	PRO	0	-0.009	0.006	40.939	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	547	ASN	0	-0.023	-0.027	35.500	0.001	0.001	0.000	0.000	0.000	0.000
513	A	548	TYR	0	-0.007	-0.007	34.994	-0.004	-0.004	0.000	0.000	0.000	0.000
514	A	549	LEU	0	-0.015	-0.011	38.927	0.002	0.002	0.000	0.000	0.000	0.000
515	A	550	LEU	0	-0.023	0.008	36.251	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	551	CYS	0	0.022	0.020	40.680	0.000	0.000	0.000	0.000	0.000	0.000
517	A	552	ASP	-1	-0.753	-0.870	39.506	0.036	0.036	0.000	0.000	0.000	0.000
518	A	553	GLU	-1	-0.906	-0.954	38.801	0.058	0.058	0.000	0.000	0.000	0.000
519	A	554	ASP	-1	-0.867	-0.911	41.551	0.050	0.050	0.000	0.000	0.000	0.000
520	A	555	GLY	0	-0.050	-0.029	44.209	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	556	LEU	0	-0.038	-0.010	42.414	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	557	LEU	0	0.002	-0.009	42.707	0.000	0.000	0.000	0.000	0.000	0.000
523	A	558	TRP	0	-0.028	-0.020	36.492	0.001	0.001	0.000	0.000	0.000	0.000
524	A	559	VAL	0	-0.008	-0.016	40.216	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	560	GLY	0	0.004	0.002	36.950	0.002	0.002	0.000	0.000	0.000	0.000
526	A	561	PHE	0	0.027	0.000	37.064	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	562	HIS	0	0.007	-0.005	34.343	-0.009	-0.009	0.000	0.000	0.000	0.000
528	A	563	GLY	0	0.060	0.031	32.997	0.000	0.000	0.000	0.000	0.000	0.000
529	A	564	GLY	0	-0.006	-0.005	34.068	0.006	0.006	0.000	0.000	0.000	0.000
530	A	565	VAL	0	0.000	0.008	34.394	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	566	MET	0	-0.045	-0.018	37.021	0.000	0.000	0.000	0.000	0.000	0.000
532	A	567	ARG	1	0.826	0.919	39.915	-0.033	-0.033	0.000	0.000	0.000	0.000
533	A	568	ILE	0	-0.003	-0.008	41.636	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	569	ASN	0	0.067	0.022	45.345	0.002	0.002	0.000	0.000	0.000	0.000
535	A	570	PRO	0	-0.034	-0.010	47.447	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	571	LYS	1	0.836	0.909	50.237	-0.020	-0.020	0.000	0.000	0.000	0.000
537	A	572	ASP	-1	-0.896	-0.936	52.436	0.016	0.016	0.000	0.000	0.000	0.000
538	A	573	GLU	-1	-0.894	-0.959	46.403	0.021	0.021	0.000	0.000	0.000	0.000
539	A	574	SER	0	-0.018	-0.012	48.858	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	575	GLN	0	-0.038	-0.019	46.879	0.000	0.000	0.000	0.000	0.000	0.000
541	A	576	GLN	0	0.007	0.009	41.840	0.005	0.005	0.000	0.000	0.000	0.000
542	A	577	SER	0	-0.010	-0.032	39.956	0.000	0.000	0.000	0.000	0.000	0.000
543	A	578	ILE	0	-0.019	0.012	33.383	0.002	0.002	0.000	0.000	0.000	0.000
544	A	579	SER	0	-0.023	-0.033	33.896	-0.006	-0.006	0.000	0.000	0.000	0.000
545	A	580	PHE	0	-0.004	-0.004	29.051	0.008	0.008	0.000	0.000	0.000	0.000
546	A	581	GLY	0	0.010	0.016	29.164	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	582	SER	0	-0.046	-0.028	27.115	0.001	0.001	0.000	0.000	0.000	0.000
548	A	583	PHE	0	-0.030	-0.033	24.501	-0.020	-0.020	0.000	0.000	0.000	0.000
549	A	584	SER	0	0.072	-0.035	28.947	0.008	0.008	0.000	0.000	0.000	0.000
550	A	585	ASN	0	-0.105	-0.042	28.644	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	586	ASN	0	0.011	0.096	28.675	0.022	0.022	0.000	0.000	0.000	0.000
552	A	587	GLU	-1	-0.942	-1.003	29.969	-0.109	-0.109	0.000	0.000	0.000	0.000
553	A	588	ILE	0	-0.002	0.003	30.328	-0.004	-0.004	0.000	0.000	0.000	0.000
554	A	589	LEU	0	-0.018	0.007	27.091	0.000	0.000	0.000	0.000	0.000	0.000
555	A	590	SER	0	-0.042	-0.024	30.101	0.007	0.007	0.000	0.000	0.000	0.000
556	A	591	MET	0	0.005	0.014	31.171	0.002	0.002	0.000	0.000	0.000	0.000
557	A	592	THR	0	0.006	-0.002	31.320	0.000	0.000	0.000	0.000	0.000	0.000
558	A	593	CYS	0	0.015	0.026	32.836	0.004	0.004	0.000	0.000	0.000	0.000
559	A	594	VAL	0	-0.002	-0.004	29.153	0.001	0.001	0.000	0.000	0.000	0.000
560	A	595	LYS	1	0.877	0.929	30.882	-0.120	-0.120	0.000	0.000	0.000	0.000
561	A	596	ASN	0	0.011	0.011	33.078	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	597	SER	0	0.007	0.003	30.495	0.003	0.003	0.000	0.000	0.000	0.000
563	A	598	ILE	0	-0.003	0.003	32.265	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	599	TRP	0	-0.018	-0.004	24.652	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	600	VAL	0	0.034	-0.008	29.061	-0.008	-0.008	0.000	0.000	0.000	0.000
566	A	601	SER	0	-0.039	-0.045	26.522	-0.003	-0.003	0.000	0.000	0.000	0.000
567	A	602	THR	0	-0.021	-0.010	26.192	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	603	THR	0	0.002	0.001	25.547	-0.012	-0.012	0.000	0.000	0.000	0.000
569	A	604	ASN	0	-0.009	-0.006	23.688	-0.009	-0.009	0.000	0.000	0.000	0.000
570	A	605	GLY	0	0.127	0.002	22.147	-0.027	-0.027	0.000	0.000	0.000	0.000
571	A	606	LEU	0	-0.069	-0.033	22.791	0.005	0.005	0.000	0.000	0.000	0.000
572	A	607	TRP	0	0.031	0.002	24.029	0.019	0.019	0.000	0.000	0.000	0.000
573	A	608	ILE	0	0.013	0.013	24.274	-0.004	-0.004	0.000	0.000	0.000	0.000
574	A	609	ILE	0	0.002	0.000	27.686	0.005	0.005	0.000	0.000	0.000	0.000
575	A	610	ASP	-1	-0.748	-0.847	30.998	0.075	0.075	0.000	0.000	0.000	0.000
576	A	611	ARG	1	0.723	0.828	32.940	-0.059	-0.059	0.000	0.000	0.000	0.000
577	A	612	LYS	1	0.926	0.963	36.452	-0.076	-0.076	0.000	0.000	0.000	0.000
578	A	613	THR	0	-0.073	-0.077	34.590	-0.005	-0.005	0.000	0.000	0.000	0.000
579	A	614	MET	0	-0.039	-0.005	34.993	-0.005	-0.005	0.000	0.000	0.000	0.000
580	A	615	ASP	-1	-0.837	-0.897	29.784	0.079	0.079	0.000	0.000	0.000	0.000
581	A	616	ALA	0	-0.010	-0.013	29.394	0.003	0.003	0.000	0.000	0.000	0.000
582	A	617	ARG	1	0.857	0.928	24.140	-0.126	-0.126	0.000	0.000	0.000	0.000
583	A	618	GLN	0	0.010	0.013	21.824	-0.023	-0.023	0.000	0.000	0.000	0.000
584	A	619	GLN	0	-0.005	-0.004	19.960	0.019	0.019	0.000	0.000	0.000	0.000
585	A	620	ASN	0	0.025	-0.022	15.154	-0.070	-0.070	0.000	0.000	0.000	0.000
586	A	621	MET	0	-0.044	0.092	16.186	0.019	0.019	0.000	0.000	0.000	0.000
587	A	622	THR	0	0.027	-0.005	13.934	-0.037	-0.037	0.000	0.000	0.000	0.000
588	A	623	ASN	0	0.035	0.004	14.293	0.072	0.072	0.000	0.000	0.000	0.000
589	A	624	LYS	1	0.839	0.943	17.177	0.241	0.241	0.000	0.000	0.000	0.000
590	A	625	ARG	1	0.967	0.998	19.322	0.234	0.234	0.000	0.000	0.000	0.000
591	A	626	PHE	0	-0.009	-0.008	20.060	-0.007	-0.007	0.000	0.000	0.000	0.000
592	A	627	THR	0	-0.006	0.001	25.259	0.005	0.005	0.000	0.000	0.000	0.000
593	A	628	SER	0	0.005	-0.007	28.330	0.009	0.009	0.000	0.000	0.000	0.000
594	A	629	LEU	0	-0.019	0.003	26.989	0.000	0.000	0.000	0.000	0.000	0.000
595	A	630	LEU	0	-0.019	0.007	29.578	0.001	0.001	0.000	0.000	0.000	0.000
596	A	631	PHE	0	0.058	0.032	30.091	0.008	0.008	0.000	0.000	0.000	0.000
597	A	632	ASP	-1	-0.747	-0.862	31.242	0.058	0.058	0.000	0.000	0.000	0.000
598	A	633	PRO	0	-0.023	-0.022	32.412	0.010	0.010	0.000	0.000	0.000	0.000
599	A	634	LYS	1	0.838	0.925	34.841	-0.053	-0.053	0.000	0.000	0.000	0.000
600	A	635	GLU	-1	-0.794	-0.875	30.532	0.094	0.094	0.000	0.000	0.000	0.000
601	A	636	ASP	-1	-0.818	-0.864	29.817	0.148	0.148	0.000	0.000	0.000	0.000
602	A	637	CYS	0	-0.068	-0.032	26.378	0.014	0.014	0.000	0.000	0.000	0.000
603	A	638	VAL	0	0.030	0.013	26.361	-0.014	-0.014	0.000	0.000	0.000	0.000
604	A	639	TYR	0	0.016	-0.004	25.604	0.001	0.001	0.000	0.000	0.000	0.000
605	A	640	LEU	0	-0.020	-0.002	22.549	-0.007	-0.007	0.000	0.000	0.000	0.000
606	A	641	GLY	0	0.011	0.009	24.399	-0.011	-0.011	0.000	0.000	0.000	0.000
607	A	642	GLY	0	0.043	-0.001	24.488	-0.005	-0.005	0.000	0.000	0.000	0.000
608	A	643	ALA	0	-0.015	-0.006	23.053	0.009	0.009	0.000	0.000	0.000	0.000
609	A	644	ASP	-1	-0.835	-0.921	23.104	-0.162	-0.162	0.000	0.000	0.000	0.000
610	A	645	GLY	0	0.006	-0.015	22.936	-0.003	-0.003	0.000	0.000	0.000	0.000
611	A	646	PHE	0	-0.040	-0.018	23.058	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	647	GLY	0	0.017	0.020	20.986	0.000	0.000	0.000	0.000	0.000	0.000
613	A	648	ILE	0	-0.003	0.003	21.056	0.002	0.002	0.000	0.000	0.000	0.000
614	A	649	SER	0	0.038	0.012	20.971	0.013	0.013	0.000	0.000	0.000	0.000
615	A	650	HIS	0	0.003	-0.002	22.222	0.001	0.001	0.000	0.000	0.000	0.000
616	A	651	SER	0	-0.017	-0.044	24.790	-0.008	-0.008	0.000	0.000	0.000	0.000
617	A	652	ASN	0	-0.024	-0.002	23.703	-0.031	-0.031	0.000	0.000	0.000	0.000
618	A	653	LEU	0	-0.035	0.006	19.035	0.022	0.022	0.000	0.000	0.000	0.000
619	A	654	GLU	-1	-0.961	-0.977	19.075	0.328	0.328	0.000	0.000	0.000	0.000
620	A	655	ALA	0	0.031	-0.016	16.270	0.003	0.003	0.000	0.000	0.000	0.000
621	A	656	THR	0	-0.006	-0.021	14.970	-0.076	-0.076	0.000	0.000	0.000	0.000
622	A	657	TYR	0	-0.047	-0.019	17.969	0.010	0.010	0.000	0.000	0.000	0.000
623	A	658	GLN	0	0.032	-0.002	15.224	-0.039	-0.039	0.000	0.000	0.000	0.000
624	A	659	PRO	0	0.003	0.019	17.729	-0.029	-0.029	0.000	0.000	0.000	0.000
625	A	660	GLU	-1	-0.826	-0.910	20.740	0.215	0.215	0.000	0.000	0.000	0.000
626	A	661	ARG	1	0.792	0.881	15.220	-0.402	-0.402	0.000	0.000	0.000	0.000
627	A	662	PRO	0	-0.001	0.008	22.466	-0.002	-0.002	0.000	0.000	0.000	0.000
628	A	663	ILE	0	0.011	-0.004	23.814	0.017	0.017	0.000	0.000	0.000	0.000
629	A	664	LEU	0	-0.037	-0.022	22.664	-0.021	-0.021	0.000	0.000	0.000	0.000
630	A	665	LEU	0	0.009	0.000	26.085	0.009	0.009	0.000	0.000	0.000	0.000
631	A	666	THR	0	-0.035	-0.054	23.088	-0.012	-0.012	0.000	0.000	0.000	0.000
632	A	667	ALA	0	0.033	0.016	26.312	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	668	LEU	0	-0.008	0.012	28.994	-0.001	-0.001	0.000	0.000	0.000	0.000
634	A	669	TYR	0	-0.075	-0.056	28.298	-0.005	-0.005	0.000	0.000	0.000	0.000
635	A	670	ILE	0	0.028	0.014	34.726	-0.002	-0.002	0.000	0.000	0.000	0.000
636	A	671	ASN	0	-0.001	-0.013	38.506	0.002	0.002	0.000	0.000	0.000	0.000
637	A	672	ASN	0	-0.039	-0.024	35.921	0.003	0.003	0.000	0.000	0.000	0.000
638	A	673	GLN	0	-0.001	0.023	35.327	0.005	0.005	0.000	0.000	0.000	0.000
639	A	674	LEU	0	0.000	0.007	28.541	0.000	0.000	0.000	0.000	0.000	0.000
640	A	675	VAL	0	-0.053	-0.035	33.230	-0.006	-0.006	0.000	0.000	0.000	0.000
641	A	676	SER	0	-0.023	-0.041	31.832	0.005	0.005	0.000	0.000	0.000	0.000
642	A	677	PRO	0	0.051	0.037	32.928	-0.004	-0.004	0.000	0.000	0.000	0.000
643	A	678	ARG	1	0.874	0.953	30.321	-0.103	-0.103	0.000	0.000	0.000	0.000
644	A	679	THR	0	-0.068	-0.038	34.078	-0.004	-0.004	0.000	0.000	0.000	0.000
645	A	680	ARG	1	0.803	0.893	36.654	-0.078	-0.078	0.000	0.000	0.000	0.000
646	A	681	ASP	-1	-0.896	-0.943	38.850	0.056	0.056	0.000	0.000	0.000	0.000
647	A	682	ASP	-1	-0.754	-0.855	41.315	0.066	0.066	0.000	0.000	0.000	0.000
648	A	683	VAL	0	-0.040	-0.026	36.244	0.002	0.002	0.000	0.000	0.000	0.000
649	A	684	PRO	0	-0.004	0.023	36.157	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	685	ASN	0	0.030	-0.012	28.788	0.012	0.012	0.000	0.000	0.000	0.000
651	A	686	ILE	0	-0.019	-0.005	29.787	-0.002	-0.002	0.000	0.000	0.000	0.000
652	A	687	ARG	1	0.853	0.915	22.462	-0.154	-0.154	0.000	0.000	0.000	0.000
653	A	688	TYR	0	-0.130	-0.082	26.008	0.002	0.002	0.000	0.000	0.000	0.000
654	A	689	THR	0	-0.001	-0.009	31.553	-0.011	-0.011	0.000	0.000	0.000	0.000
655	A	690	ASN	0	0.021	0.025	34.186	0.007	0.007	0.000	0.000	0.000	0.000
656	A	691	SER	0	-0.021	-0.029	36.414	0.002	0.002	0.000	0.000	0.000	0.000
657	A	692	ILE	0	0.022	0.024	37.222	-0.002	-0.002	0.000	0.000	0.000	0.000
658	A	693	LYS	1	0.880	0.949	40.444	-0.052	-0.052	0.000	0.000	0.000	0.000
659	A	694	LEU	0	0.034	0.021	39.590	0.000	0.000	0.000	0.000	0.000	0.000
660	A	695	LYS	1	0.900	0.939	43.983	-0.060	-0.060	0.000	0.000	0.000	0.000
661	A	696	TYR	0	-0.061	-0.036	46.434	0.002	0.002	0.000	0.000	0.000	0.000
662	A	697	ASP	-1	-0.858	-0.915	47.489	0.063	0.063	0.000	0.000	0.000	0.000
663	A	698	GLN	0	-0.057	-0.046	42.511	0.003	0.003	0.000	0.000	0.000	0.000
664	A	699	ASN	0	0.005	-0.014	42.832	0.004	0.004	0.000	0.000	0.000	0.000
665	A	700	ASN	0	-0.018	-0.003	41.511	0.002	0.002	0.000	0.000	0.000	0.000
666	A	701	LEU	0	0.006	0.012	37.618	0.001	0.001	0.000	0.000	0.000	0.000
667	A	702	SER	0	-0.011	0.003	33.444	0.004	0.004	0.000	0.000	0.000	0.000
668	A	703	PHE	0	0.023	-0.004	31.872	-0.006	-0.006	0.000	0.000	0.000	0.000
669	A	704	GLU	-1	-0.756	-0.829	26.346	0.194	0.194	0.000	0.000	0.000	0.000
670	A	705	LEU	0	-0.010	0.009	25.289	-0.009	-0.009	0.000	0.000	0.000	0.000
671	A	706	SER	0	0.016	-0.024	20.261	0.024	0.024	0.000	0.000	0.000	0.000
672	A	707	ASP	-1	-0.780	-0.881	21.058	0.304	0.304	0.000	0.000	0.000	0.000
673	A	708	LEU	0	-0.033	-0.011	17.464	0.008	0.008	0.000	0.000	0.000	0.000
674	A	709	PRO	0	-0.025	-0.003	16.546	0.028	0.028	0.000	0.000	0.000	0.000
675	A	710	TYR	0	-0.017	-0.046	11.716	0.048	0.048	0.000	0.000	0.000	0.000
676	A	711	SER	0	0.018	-0.019	10.790	0.146	0.146	0.000	0.000	0.000	0.000
677	A	712	LEU	0	-0.076	-0.013	11.875	0.071	0.071	0.000	0.000	0.000	0.000
678	A	713	ASP	-1	-0.892	-0.931	11.024	1.348	1.348	0.000	0.000	0.000	0.000
679	A	714	GLU	-1	-0.907	-0.951	13.673	0.392	0.392	0.000	0.000	0.000	0.000
680	A	715	LYS	1	0.900	0.962	16.506	-0.514	-0.514	0.000	0.000	0.000	0.000
681	A	716	ASN	0	-0.010	-0.015	19.728	-0.007	-0.007	0.000	0.000	0.000	0.000
682	A	717	LYS	1	0.833	0.908	22.312	-0.359	-0.359	0.000	0.000	0.000	0.000
683	A	718	PHE	0	0.049	0.031	23.632	-0.012	-0.012	0.000	0.000	0.000	0.000
684	A	719	VAL	0	-0.010	0.010	28.863	-0.002	-0.002	0.000	0.000	0.000	0.000
685	A	720	TYR	0	0.005	-0.020	32.310	0.003	0.003	0.000	0.000	0.000	0.000
686	A	721	ARG	1	0.850	0.916	34.542	-0.100	-0.100	0.000	0.000	0.000	0.000
687	A	722	LEU	0	0.000	0.004	38.129	0.000	0.000	0.000	0.000	0.000	0.000
688	A	723	GLU	-1	-0.808	-0.893	40.396	0.083	0.083	0.000	0.000	0.000	0.000
689	A	724	GLY	0	0.006	-0.015	43.076	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	725	MET	0	-0.054	-0.032	43.848	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	726	ASP	-1	-0.779	-0.845	40.399	0.107	0.107	0.000	0.000	0.000	0.000
692	A	727	LYS	1	0.917	0.942	43.667	-0.079	-0.079	0.000	0.000	0.000	0.000
693	A	728	GLU	-1	-0.978	-0.992	41.641	0.101	0.101	0.000	0.000	0.000	0.000
694	A	729	TRP	0	-0.027	-0.008	35.286	0.002	0.002	0.000	0.000	0.000	0.000
695	A	730	ASN	0	-0.024	0.008	36.438	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	731	PHE	0	0.038	0.000	32.420	0.005	0.005	0.000	0.000	0.000	0.000
697	A	732	LEU	0	-0.017	0.014	28.895	-0.004	-0.004	0.000	0.000	0.000	0.000
698	A	733	LYS	1	0.943	0.959	27.510	-0.200	-0.200	0.000	0.000	0.000	0.000
699	A	734	SER	0	0.075	0.036	22.786	-0.012	-0.012	0.000	0.000	0.000	0.000
700	A	735	ASN	0	-0.036	-0.021	22.473	0.006	0.006	0.000	0.000	0.000	0.000
701	A	736	ILE	0	-0.058	-0.024	23.439	-0.004	-0.004	0.000	0.000	0.000	0.000
702	A	737	ASN	0	0.041	0.014	24.118	-0.006	-0.006	0.000	0.000	0.000	0.000
703	A	738	ARG	1	0.848	0.904	26.553	-0.179	-0.179	0.000	0.000	0.000	0.000
704	A	739	ILE	0	-0.004	0.014	29.665	-0.004	-0.004	0.000	0.000	0.000	0.000
705	A	740	THR	0	-0.045	-0.047	32.899	-0.005	-0.005	0.000	0.000	0.000	0.000
706	A	741	TYR	0	-0.025	-0.041	35.978	0.000	0.000	0.000	0.000	0.000	0.000
707	A	742	SER	0	0.000	-0.013	39.677	-0.002	-0.002	0.000	0.000	0.000	0.000
708	A	743	ASN	0	-0.047	-0.032	42.668	-0.003	-0.003	0.000	0.000	0.000	0.000
709	A	744	LEU	0	0.029	0.040	41.779	-0.002	-0.002	0.000	0.000	0.000	0.000
710	A	745	SER	0	0.018	0.015	46.247	-0.004	-0.004	0.000	0.000	0.000	0.000
711	A	746	TYR	0	0.013	0.005	48.342	0.001	0.001	0.000	0.000	0.000	0.000
712	A	747	GLY	0	-0.012	-0.007	49.109	-0.001	-0.001	0.000	0.000	0.000	0.000
713	A	748	ASN	0	-0.064	-0.044	46.327	0.001	0.001	0.000	0.000	0.000	0.000
714	A	749	TYR	0	-0.008	-0.014	42.719	0.000	0.000	0.000	0.000	0.000	0.000
715	A	750	GLN	0	-0.007	-0.007	40.163	-0.001	-0.001	0.000	0.000	0.000	0.000
716	A	751	LEU	0	-0.010	0.025	33.918	0.001	0.001	0.000	0.000	0.000	0.000
717	A	752	ILE	0	-0.014	-0.006	35.626	0.000	0.000	0.000	0.000	0.000	0.000
718	A	753	ILE	0	0.017	0.000	29.428	0.004	0.004	0.000	0.000	0.000	0.000
719	A	754	SER	0	-0.001	-0.009	30.929	-0.002	-0.002	0.000	0.000	0.000	0.000
720	A	755	LYS	1	0.808	0.896	24.036	-0.203	-0.203	0.000	0.000	0.000	0.000
721	A	756	LEU	0	-0.060	-0.048	28.240	-0.012	-0.012	0.000	0.000	0.000	0.000
722	A	757	GLU	-1	-0.745	-0.846	27.739	0.192	0.192	0.000	0.000	0.000	0.000
723	A	758	ARG	1	0.907	0.943	23.146	-0.252	-0.252	0.000	0.000	0.000	0.000
724	A	759	ASP	-1	-0.860	-0.943	27.970	0.155	0.155	0.000	0.000	0.000	0.000
725	A	760	GLY	0	-0.067	-0.027	30.504	-0.008	-0.008	0.000	0.000	0.000	0.000
726	A	761	GLN	0	-0.015	0.006	32.024	-0.004	-0.004	0.000	0.000	0.000	0.000
727	A	762	PRO	0	-0.001	-0.005	32.321	0.010	0.010	0.000	0.000	0.000	0.000
728	A	763	SER	0	0.002	0.003	30.385	-0.012	-0.012	0.000	0.000	0.000	0.000
729	A	764	ASN	0	-0.026	-0.021	32.514	-0.004	-0.004	0.000	0.000	0.000	0.000
730	A	765	ARG	1	0.739	0.832	30.602	-0.103	-0.103	0.000	0.000	0.000	0.000
731	A	766	PRO	0	0.020	0.021	31.222	0.008	0.008	0.000	0.000	0.000	0.000
732	A	767	HIS	0	-0.017	-0.005	29.310	-0.012	-0.012	0.000	0.000	0.000	0.000
733	A	768	ILE	0	-0.023	-0.025	32.126	0.002	0.002	0.000	0.000	0.000	0.000
734	A	769	LEU	0	0.017	0.027	34.449	-0.004	-0.004	0.000	0.000	0.000	0.000
735	A	770	ASN	0	-0.043	-0.032	36.590	-0.002	-0.002	0.000	0.000	0.000	0.000
736	A	771	ILE	0	0.035	0.008	37.924	0.000	0.000	0.000	0.000	0.000	0.000
737	A	772	ARG	1	0.932	0.972	41.613	-0.056	-0.056	0.000	0.000	0.000	0.000
738	A	773	ILE	0	0.008	0.032	43.110	0.000	0.000	0.000	0.000	0.000	0.000
739	A	774	LEU	0	-0.043	-0.025	46.579	-0.003	-0.003	0.000	0.000	0.000	0.000
740	A	775	PRO	0	0.011	0.002	49.595	0.001	0.001	0.000	0.000	0.000	0.000
741	A	776	PRO	0	0.052	0.010	52.902	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	777	TRP	0	0.000	0.007	54.212	0.000	0.000	0.000	0.000	0.000	0.000
743	A	778	LEU	0	-0.074	-0.046	53.152	-0.002	-0.002	0.000	0.000	0.000	0.000
744	A	779	GLU	-1	-0.797	-0.906	49.909	0.054	0.054	0.000	0.000	0.000	0.000
745	A	780	HIS	0	0.022	0.002	50.110	0.002	0.002	0.000	0.000	0.000	0.000
746	A	781	HIS	0	-0.093	-0.034	49.302	0.001	0.001	0.000	0.000	0.000	0.000
747	A	782	HIS	0	-0.004	-0.014	45.420	0.001	0.001	0.000	0.000	0.000	0.000
748	A	783	HIS	0	-0.018	-0.004	39.687	-0.003	-0.003	0.000	0.000	0.000	0.000
749	A	784	HIS	0	0.051	0.019	43.583	0.002	0.002	0.000	0.000	0.000	0.000
750	A	785	HIS	0	-0.023	0.006	38.790	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:TYR)