FMO DATABASE

FMODB ID: J2QV9

Calculation Name: 2ECF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	699
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16834094.706686
FMO2-HF: Nuclear repulsion	16564612.089224
FMO2-HF: Total energy	-269482.617462
FMO2-MP2: Total energy	-270279.506275

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: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.
-47.762	-48.977	33.153	-13.657	-18.28	-0.00099999999999999

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 : 0.023 / q_NPA : 0.036

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	-0.011	-0.028	3.881	1.473	2.844	-0.008	-0.620	-0.743	0.003
4	A	25	LEU	0	0.055	0.021	6.580	-0.136	-0.136	0.000	0.000	0.000	0.000
5	A	26	GLU	-1	-0.759	-0.849	8.755	0.494	0.494	0.000	0.000	0.000	0.000
6	A	27	ALA	0	-0.033	-0.008	6.649	0.058	0.058	0.000	0.000	0.000	0.000
7	A	28	ILE	0	-0.041	-0.018	8.345	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	29	THR	0	-0.070	-0.053	11.314	0.020	0.020	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.032	0.032	12.570	0.029	0.029	0.000	0.000	0.000	0.000
10	A	31	PRO	0	-0.038	-0.029	13.739	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	32	LEU	0	-0.014	-0.006	11.686	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	33	PRO	0	0.007	0.016	12.792	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	34	LEU	0	0.057	0.010	8.338	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	35	SER	0	-0.026	-0.006	11.757	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	36	GLY	0	0.015	0.018	14.233	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	37	PRO	0	-0.046	-0.021	15.278	0.033	0.033	0.000	0.000	0.000	0.000
17	A	38	THR	0	0.031	0.000	18.692	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	39	LEU	0	-0.008	0.010	22.066	0.023	0.023	0.000	0.000	0.000	0.000
19	A	40	MET	0	-0.001	0.000	25.754	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	41	LYS	1	0.806	0.877	27.223	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	42	PRO	0	0.036	0.019	28.547	0.004	0.004	0.000	0.000	0.000	0.000
22	A	43	LYS	1	0.808	0.890	31.422	0.001	0.001	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.011	0.015	35.028	0.003	0.003	0.000	0.000	0.000	0.000
24	A	45	ALA	0	0.013	0.029	37.148	0.003	0.003	0.000	0.000	0.000	0.000
25	A	46	PRO	0	-0.010	-0.030	40.666	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.774	-0.867	43.569	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	48	GLY	0	-0.006	-0.002	40.561	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	49	SER	0	-0.079	-0.062	40.579	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	50	ARG	1	0.809	0.863	37.648	0.010	0.010	0.000	0.000	0.000	0.000
30	A	51	VAL	0	-0.003	0.008	32.383	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	52	THR	0	-0.010	0.004	34.034	0.004	0.004	0.000	0.000	0.000	0.000
32	A	53	PHE	0	-0.001	-0.007	28.655	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	54	LEU	0	0.017	0.017	30.116	0.004	0.004	0.000	0.000	0.000	0.000
34	A	55	ARG	1	0.880	0.933	26.228	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.026	0.035	27.239	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	57	LYS	1	0.790	0.872	27.825	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	58	ASP	-1	-0.826	-0.915	26.482	0.129	0.129	0.000	0.000	0.000	0.000
38	A	59	SER	0	-0.036	-0.011	27.923	0.011	0.011	0.000	0.000	0.000	0.000
39	A	60	ASP	-1	-0.865	-0.946	29.103	0.129	0.129	0.000	0.000	0.000	0.000
40	A	61	ARG	1	0.785	0.884	23.235	-0.159	-0.159	0.000	0.000	0.000	0.000
41	A	62	ASN	0	-0.013	-0.029	26.352	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	63	GLN	0	-0.003	0.002	28.645	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	64	LEU	0	0.002	-0.005	28.327	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	65	ASP	-1	-0.712	-0.813	31.727	0.057	0.057	0.000	0.000	0.000	0.000
45	A	66	LEU	0	-0.005	0.000	32.743	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	67	TRP	0	0.023	0.012	31.318	0.000	0.000	0.000	0.000	0.000	0.000
47	A	68	SER	0	0.005	-0.030	33.846	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	69	TYR	0	-0.006	0.011	32.141	0.001	0.001	0.000	0.000	0.000	0.000
49	A	70	ASP	-1	-0.720	-0.829	34.356	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	71	ILE	0	-0.004	0.000	36.785	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	72	GLY	0	-0.037	-0.012	38.760	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.034	-0.028	39.613	0.000	0.000	0.000	0.000	0.000	0.000
53	A	74	GLY	0	0.019	0.023	35.998	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	75	GLN	0	-0.029	-0.004	34.459	0.001	0.001	0.000	0.000	0.000	0.000
55	A	76	THR	0	0.005	-0.014	29.784	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.780	0.850	32.981	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	78	LEU	0	0.019	0.018	34.040	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	79	LEU	0	-0.031	-0.011	35.460	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	80	VAL	0	0.008	-0.009	37.574	0.000	0.000	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.818	-0.888	37.147	0.060	0.060	0.000	0.000	0.000	0.000
61	A	82	SER	0	0.026	-0.031	35.408	0.000	0.000	0.000	0.000	0.000	0.000
62	A	83	LYS	1	0.908	0.946	37.812	-0.071	-0.071	0.000	0.000	0.000	0.000
63	A	84	VAL	0	-0.048	-0.015	39.878	0.000	0.000	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.015	-0.002	40.979	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.051	-0.010	39.683	0.001	0.001	0.000	0.000	0.000	0.000
66	A	107	ALA	0	0.017	-0.004	28.480	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	108	MET	0	-0.014	0.024	26.836	0.003	0.003	0.000	0.000	0.000	0.000
68	A	109	THR	0	0.023	0.009	30.373	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	110	GLY	0	0.008	0.007	32.917	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	111	ILE	0	-0.014	-0.010	35.243	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	112	VAL	0	0.009	0.004	33.058	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	113	ASP	-1	-0.824	-0.901	33.908	0.002	0.002	0.000	0.000	0.000	0.000
73	A	114	TYR	0	0.018	0.008	34.047	0.004	0.004	0.000	0.000	0.000	0.000
74	A	115	GLN	0	-0.024	-0.006	38.460	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	116	TRP	0	0.037	0.008	38.587	0.003	0.003	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.025	-0.034	42.890	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	118	PRO	0	0.011	-0.004	46.213	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	119	ASP	-1	-0.794	-0.869	47.814	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	120	ALA	0	-0.008	-0.006	45.043	0.000	0.000	0.000	0.000	0.000	0.000
80	A	121	GLN	0	-0.036	-0.021	46.034	0.001	0.001	0.000	0.000	0.000	0.000
81	A	122	ARG	1	0.848	0.934	46.787	0.001	0.001	0.000	0.000	0.000	0.000
82	A	123	LEU	0	-0.003	0.011	40.321	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	124	LEU	0	-0.004	-0.001	43.308	0.002	0.002	0.000	0.000	0.000	0.000
84	A	125	PHE	0	0.022	-0.016	39.318	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	126	PRO	0	0.009	0.015	40.178	0.002	0.002	0.000	0.000	0.000	0.000
86	A	127	LEU	0	-0.034	-0.023	38.373	0.002	0.002	0.000	0.000	0.000	0.000
87	A	128	GLY	0	0.017	0.003	39.882	0.001	0.001	0.000	0.000	0.000	0.000
88	A	129	GLY	0	0.012	0.012	41.354	0.001	0.001	0.000	0.000	0.000	0.000
89	A	130	GLU	-1	-0.764	-0.833	44.148	0.028	0.028	0.000	0.000	0.000	0.000
90	A	131	LEU	0	-0.037	-0.022	44.593	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	132	TYR	0	0.023	-0.001	44.349	0.001	0.001	0.000	0.000	0.000	0.000
92	A	133	LEU	0	-0.023	-0.006	45.639	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	134	TYR	0	0.048	0.014	43.881	0.003	0.003	0.000	0.000	0.000	0.000
94	A	135	ASP	-1	-0.807	-0.900	46.333	0.002	0.002	0.000	0.000	0.000	0.000
95	A	136	LEU	0	0.021	-0.002	42.796	0.002	0.002	0.000	0.000	0.000	0.000
96	A	137	LYS	1	0.813	0.903	46.835	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	138	GLN	0	-0.040	-0.027	49.882	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	139	GLU	-1	-0.809	-0.849	43.748	0.016	0.016	0.000	0.000	0.000	0.000
99	A	140	GLY	0	0.047	0.029	45.605	0.001	0.001	0.000	0.000	0.000	0.000
100	A	141	LYS	1	0.967	0.964	46.545	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	142	ALA	0	-0.037	-0.030	48.176	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	143	ALA	0	0.040	0.046	47.026	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	144	VAL	0	-0.052	-0.021	45.223	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	145	ARG	1	0.871	0.928	48.053	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	146	GLN	0	0.001	0.000	48.652	0.000	0.000	0.000	0.000	0.000	0.000
106	A	147	LEU	0	-0.087	-0.045	49.714	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	148	THR	0	-0.054	-0.048	49.150	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	149	HIS	0	0.019	-0.006	50.647	0.003	0.003	0.000	0.000	0.000	0.000
109	A	150	GLY	0	0.039	0.022	50.069	0.000	0.000	0.000	0.000	0.000	0.000
110	A	151	GLU	-1	-0.807	-0.877	51.111	0.024	0.024	0.000	0.000	0.000	0.000
111	A	152	GLY	0	0.012	-0.001	51.130	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	153	PHE	0	-0.030	0.004	41.452	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	154	ALA	0	0.010	0.014	46.971	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	155	THR	0	-0.047	-0.034	43.665	0.001	0.001	0.000	0.000	0.000	0.000
115	A	156	ASP	-1	-0.732	-0.847	43.892	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	157	ALA	0	0.033	0.031	44.660	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	158	LYS	1	0.788	0.904	44.779	0.001	0.001	0.000	0.000	0.000	0.000
118	A	159	LEU	0	0.004	0.005	46.722	0.001	0.001	0.000	0.000	0.000	0.000
119	A	160	SER	0	-0.050	-0.032	49.230	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	161	PRO	0	-0.040	-0.031	51.257	0.000	0.000	0.000	0.000	0.000	0.000
121	A	162	LYS	1	0.777	0.891	52.305	0.009	0.009	0.000	0.000	0.000	0.000
122	A	163	GLY	0	-0.015	0.004	52.461	0.000	0.000	0.000	0.000	0.000	0.000
123	A	164	GLY	0	0.005	0.000	53.364	0.002	0.002	0.000	0.000	0.000	0.000
124	A	165	PHE	0	-0.007	-0.025	54.704	0.001	0.001	0.000	0.000	0.000	0.000
125	A	166	VAL	0	-0.004	0.004	49.386	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	167	SER	0	0.024	0.011	50.272	0.000	0.000	0.000	0.000	0.000	0.000
127	A	168	PHE	0	-0.027	-0.022	48.545	0.000	0.000	0.000	0.000	0.000	0.000
128	A	169	ILE	0	0.007	0.023	48.380	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	170	ARG	1	0.827	0.898	48.981	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	171	GLY	0	0.004	0.007	50.783	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	172	ARG	1	0.789	0.849	48.557	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	173	ASN	0	0.071	0.056	51.966	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	174	LEU	0	0.042	0.033	52.899	0.001	0.001	0.000	0.000	0.000	0.000
134	A	175	TRP	0	0.014	0.004	53.194	0.001	0.001	0.000	0.000	0.000	0.000
135	A	176	VAL	0	-0.028	-0.019	53.751	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	177	ILE	0	0.015	0.009	52.534	0.001	0.001	0.000	0.000	0.000	0.000
137	A	178	ASP	-1	-0.745	-0.836	55.857	0.005	0.005	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.033	-0.011	52.588	0.002	0.002	0.000	0.000	0.000	0.000
139	A	180	ALA	0	-0.042	-0.008	56.659	0.001	0.001	0.000	0.000	0.000	0.000
140	A	181	SER	0	-0.070	-0.079	60.095	0.001	0.001	0.000	0.000	0.000	0.000
141	A	182	GLY	0	-0.029	-0.021	57.318	0.001	0.001	0.000	0.000	0.000	0.000
142	A	183	ARG	1	0.854	0.930	57.836	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	184	GLN	0	-0.016	-0.026	54.854	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	185	MET	0	-0.032	-0.004	57.982	0.000	0.000	0.000	0.000	0.000	0.000
145	A	186	GLN	0	-0.027	-0.023	57.828	0.001	0.001	0.000	0.000	0.000	0.000
146	A	187	LEU	0	-0.008	-0.009	57.332	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	188	THR	0	-0.033	-0.022	57.289	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	189	ALA	0	0.023	0.002	59.119	0.001	0.001	0.000	0.000	0.000	0.000
149	A	190	ASP	-1	-0.760	-0.851	59.913	0.008	0.008	0.000	0.000	0.000	0.000
150	A	191	GLY	0	-0.018	0.006	55.651	0.000	0.000	0.000	0.000	0.000	0.000
151	A	192	SER	0	-0.024	-0.030	55.141	0.002	0.002	0.000	0.000	0.000	0.000
152	A	193	THR	0	-0.014	-0.025	52.386	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	194	THR	0	-0.008	0.009	52.504	0.001	0.001	0.000	0.000	0.000	0.000
154	A	195	ILE	0	-0.044	0.003	54.138	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	196	GLY	0	0.054	0.014	51.858	0.002	0.002	0.000	0.000	0.000	0.000
156	A	197	ASN	0	-0.061	-0.036	52.829	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	198	GLY	0	0.015	0.001	51.755	0.001	0.001	0.000	0.000	0.000	0.000
158	A	199	ILE	0	-0.034	-0.013	47.352	0.000	0.000	0.000	0.000	0.000	0.000
159	A	200	ALA	0	0.004	0.002	44.287	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	201	GLU	-1	-0.765	-0.863	46.029	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	202	PHE	0	0.033	0.010	38.534	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	203	VAL	0	0.068	0.026	41.595	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	204	ALA	0	-0.045	-0.024	41.937	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	205	ASP	-1	-0.860	-0.922	40.119	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	206	GLU	-1	-0.950	-0.976	36.103	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	207	GLU	-1	-0.810	-0.895	36.036	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	208	MET	0	-0.090	-0.015	38.984	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	209	ASP	-1	-0.808	-0.876	37.699	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	210	ARG	1	0.736	0.852	39.715	0.009	0.009	0.000	0.000	0.000	0.000
170	A	211	HIS	1	0.816	0.884	37.414	0.021	0.021	0.000	0.000	0.000	0.000
171	A	212	THR	0	-0.070	-0.071	41.877	0.002	0.002	0.000	0.000	0.000	0.000
172	A	213	GLY	0	0.028	0.019	45.454	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	214	TYR	0	-0.026	-0.032	48.407	0.000	0.000	0.000	0.000	0.000	0.000
174	A	215	TRP	0	-0.001	-0.001	47.423	0.000	0.000	0.000	0.000	0.000	0.000
175	A	216	TRP	0	0.051	0.013	50.759	0.000	0.000	0.000	0.000	0.000	0.000
176	A	217	ALA	0	0.040	0.035	53.277	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	218	PRO	0	0.004	-0.014	54.077	0.001	0.001	0.000	0.000	0.000	0.000
178	A	219	ASP	-1	-0.861	-0.942	55.231	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	220	ASP	-1	-0.741	-0.829	55.480	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	221	SER	0	-0.005	-0.023	57.822	0.001	0.001	0.000	0.000	0.000	0.000
181	A	222	ALA	0	-0.007	-0.012	59.166	0.001	0.001	0.000	0.000	0.000	0.000
182	A	223	ILE	0	0.010	0.010	54.042	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	224	ALA	0	0.013	0.019	54.741	0.001	0.001	0.000	0.000	0.000	0.000
184	A	225	TYR	0	-0.051	-0.033	53.495	0.000	0.000	0.000	0.000	0.000	0.000
185	A	226	ALA	0	0.037	0.015	51.923	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	227	ARG	1	0.787	0.882	53.529	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	228	ILE	0	-0.008	-0.004	49.323	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	229	ASP	-1	-0.790	-0.886	53.415	0.008	0.008	0.000	0.000	0.000	0.000
189	A	230	GLU	-1	-0.776	-0.880	49.234	0.010	0.010	0.000	0.000	0.000	0.000
190	A	231	SER	0	-0.058	-0.040	52.780	0.001	0.001	0.000	0.000	0.000	0.000
191	A	232	PRO	0	-0.016	-0.012	54.475	0.001	0.001	0.000	0.000	0.000	0.000
192	A	233	VAL	0	-0.023	0.016	48.380	0.000	0.000	0.000	0.000	0.000	0.000
193	A	234	PRO	0	0.037	0.025	48.730	0.002	0.002	0.000	0.000	0.000	0.000
194	A	235	VAL	0	-0.009	-0.005	48.655	0.000	0.000	0.000	0.000	0.000	0.000
195	A	236	GLN	0	0.009	0.005	41.281	0.003	0.003	0.000	0.000	0.000	0.000
196	A	237	LYS	1	0.858	0.922	45.139	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	238	ARG	1	0.842	0.907	37.543	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	239	TYR	0	-0.003	-0.009	40.160	0.000	0.000	0.000	0.000	0.000	0.000
199	A	240	GLU	-1	-0.780	-0.849	36.203	0.053	0.053	0.000	0.000	0.000	0.000
200	A	241	VAL	0	-0.009	0.000	35.389	0.002	0.002	0.000	0.000	0.000	0.000
201	A	242	TYR	0	0.005	-0.002	32.964	0.007	0.007	0.000	0.000	0.000	0.000
202	A	243	ALA	0	-0.036	-0.032	31.429	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	244	ASP	-1	-0.855	-0.913	33.543	0.096	0.096	0.000	0.000	0.000	0.000
204	A	245	ARG	1	0.795	0.868	35.665	-0.086	-0.086	0.000	0.000	0.000	0.000
205	A	246	THR	0	-0.061	-0.046	38.247	0.001	0.001	0.000	0.000	0.000	0.000
206	A	247	ASP	-1	-0.800	-0.845	38.836	0.065	0.065	0.000	0.000	0.000	0.000
207	A	248	VAL	0	-0.026	-0.037	41.299	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	249	ILE	0	-0.007	0.005	39.756	0.000	0.000	0.000	0.000	0.000	0.000
209	A	250	GLU	-1	-0.865	-0.926	43.874	0.025	0.025	0.000	0.000	0.000	0.000
210	A	251	GLN	0	0.040	0.019	40.441	0.003	0.003	0.000	0.000	0.000	0.000
211	A	252	ARG	1	0.838	0.917	45.680	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	253	TYR	0	0.008	-0.005	38.633	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	254	PRO	0	-0.017	0.007	44.827	0.001	0.001	0.000	0.000	0.000	0.000
214	A	255	ALA	0	0.029	0.005	43.668	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	256	ALA	0	0.003	-0.003	43.190	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	257	GLY	0	-0.033	-0.025	45.142	0.001	0.001	0.000	0.000	0.000	0.000
217	A	258	ASP	-1	-0.891	-0.913	47.791	0.005	0.005	0.000	0.000	0.000	0.000
218	A	259	ALA	0	-0.016	-0.009	49.956	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	260	ASN	0	0.030	0.000	48.264	0.002	0.002	0.000	0.000	0.000	0.000
220	A	261	VAL	0	-0.017	-0.014	49.435	0.001	0.001	0.000	0.000	0.000	0.000
221	A	262	GLN	0	0.010	0.023	52.018	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	263	VAL	0	0.007	-0.011	52.037	0.001	0.001	0.000	0.000	0.000	0.000
223	A	264	LYS	1	0.901	0.968	55.338	0.000	0.000	0.000	0.000	0.000	0.000
224	A	265	LEU	0	0.024	0.028	54.733	0.001	0.001	0.000	0.000	0.000	0.000
225	A	266	GLY	0	0.010	-0.001	57.218	0.000	0.000	0.000	0.000	0.000	0.000
226	A	267	VAL	0	-0.025	-0.008	58.042	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	268	ILE	0	-0.009	0.009	58.766	0.000	0.000	0.000	0.000	0.000	0.000
228	A	269	SER	0	0.034	0.014	59.927	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	270	PRO	0	-0.018	-0.001	58.400	0.001	0.001	0.000	0.000	0.000	0.000
230	A	271	ALA	0	-0.010	-0.020	60.409	0.000	0.000	0.000	0.000	0.000	0.000
231	A	272	GLU	-1	-0.813	-0.917	63.474	0.010	0.010	0.000	0.000	0.000	0.000
232	A	273	GLN	0	-0.034	-0.007	64.791	0.001	0.001	0.000	0.000	0.000	0.000
233	A	274	ALA	0	-0.034	0.005	63.481	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	275	GLN	0	0.013	-0.006	65.353	0.000	0.000	0.000	0.000	0.000	0.000
235	A	276	THR	0	-0.026	-0.015	60.998	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	277	GLN	0	-0.014	0.001	63.658	0.000	0.000	0.000	0.000	0.000	0.000
237	A	278	TRP	0	0.011	-0.029	59.010	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	279	ILE	0	-0.036	-0.017	59.452	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	280	ASP	-1	-0.890	-0.939	60.955	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	281	LEU	0	0.053	0.027	55.560	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	282	GLY	0	0.011	0.010	58.466	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	283	LYS	1	0.907	0.941	60.892	0.009	0.009	0.000	0.000	0.000	0.000
243	A	284	GLU	-1	-0.908	-0.940	57.602	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	285	GLN	0	0.004	-0.009	57.881	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	286	ASP	-1	-0.810	-0.871	52.527	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	287	ILE	0	-0.069	-0.041	52.718	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	288	TYR	0	0.020	0.017	46.632	0.001	0.001	0.000	0.000	0.000	0.000
248	A	289	LEU	0	0.000	-0.004	50.106	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	290	ALA	0	0.057	0.032	46.396	0.001	0.001	0.000	0.000	0.000	0.000
250	A	291	ARG	1	0.776	0.858	41.490	0.027	0.027	0.000	0.000	0.000	0.000
251	A	292	VAL	0	0.024	0.013	48.483	0.001	0.001	0.000	0.000	0.000	0.000
252	A	293	ASN	0	-0.029	-0.013	47.995	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	294	TRP	0	0.020	0.008	51.919	0.001	0.001	0.000	0.000	0.000	0.000
254	A	295	ARG	1	0.807	0.905	53.765	0.022	0.022	0.000	0.000	0.000	0.000
255	A	296	ASP	-1	-0.764	-0.882	56.301	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	297	PRO	0	0.030	0.004	58.767	0.000	0.000	0.000	0.000	0.000	0.000
257	A	298	GLN	0	-0.057	-0.018	60.820	0.001	0.001	0.000	0.000	0.000	0.000
258	A	299	HIS	1	0.782	0.879	60.020	0.016	0.016	0.000	0.000	0.000	0.000
259	A	300	LEU	0	0.060	0.048	55.426	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	301	SER	0	-0.040	-0.043	54.350	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	302	PHE	0	0.033	0.003	52.948	0.001	0.001	0.000	0.000	0.000	0.000
262	A	303	GLN	0	-0.005	-0.001	47.892	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	304	ARG	1	0.846	0.909	50.788	0.016	0.016	0.000	0.000	0.000	0.000
264	A	305	GLN	0	0.037	0.018	44.865	0.000	0.000	0.000	0.000	0.000	0.000
265	A	306	SER	0	-0.051	-0.044	50.523	0.001	0.001	0.000	0.000	0.000	0.000
266	A	307	ARG	1	0.772	0.836	48.184	0.006	0.006	0.000	0.000	0.000	0.000
267	A	308	ASP	-1	-0.780	-0.880	48.579	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	309	GLN	0	0.006	-0.001	43.337	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	310	LYS	1	0.794	0.925	47.445	0.024	0.024	0.000	0.000	0.000	0.000
270	A	311	LYS	1	0.915	0.944	49.405	0.019	0.019	0.000	0.000	0.000	0.000
271	A	312	LEU	0	0.034	0.022	47.587	0.001	0.001	0.000	0.000	0.000	0.000
272	A	313	ASP	-1	-0.829	-0.885	51.304	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	314	LEU	0	0.000	0.013	51.792	0.001	0.001	0.000	0.000	0.000	0.000
274	A	315	VAL	0	-0.012	-0.007	54.005	0.000	0.000	0.000	0.000	0.000	0.000
275	A	316	GLU	-1	-0.732	-0.851	56.722	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	317	VAL	0	0.014	-0.009	59.093	0.001	0.001	0.000	0.000	0.000	0.000
277	A	318	THR	0	-0.008	-0.008	61.755	0.000	0.000	0.000	0.000	0.000	0.000
278	A	319	LEU	0	0.008	0.000	60.639	0.001	0.001	0.000	0.000	0.000	0.000
279	A	320	ALA	0	0.022	0.018	64.838	0.001	0.001	0.000	0.000	0.000	0.000
280	A	321	SER	0	-0.017	-0.027	68.060	0.000	0.000	0.000	0.000	0.000	0.000
281	A	322	ASN	0	-0.001	0.004	66.237	0.000	0.000	0.000	0.000	0.000	0.000
282	A	323	GLN	0	0.012	0.040	66.633	0.000	0.000	0.000	0.000	0.000	0.000
283	A	324	GLN	0	-0.016	-0.031	61.760	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	325	ARG	1	0.837	0.913	61.342	0.021	0.021	0.000	0.000	0.000	0.000
285	A	326	VAL	0	0.002	0.006	58.148	0.000	0.000	0.000	0.000	0.000	0.000
286	A	327	LEU	0	-0.045	-0.012	55.987	0.000	0.000	0.000	0.000	0.000	0.000
287	A	328	ALA	0	0.007	0.003	53.062	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	329	HIS	1	0.835	0.904	54.103	0.027	0.027	0.000	0.000	0.000	0.000
289	A	330	GLU	-1	-0.723	-0.793	48.864	-0.039	-0.039	0.000	0.000	0.000	0.000
290	A	331	THR	0	-0.052	-0.057	50.679	0.003	0.003	0.000	0.000	0.000	0.000
291	A	332	SER	0	-0.005	0.003	45.356	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	333	PRO	0	0.005	0.007	46.600	0.002	0.002	0.000	0.000	0.000	0.000
293	A	334	THR	0	-0.024	0.004	42.919	0.002	0.002	0.000	0.000	0.000	0.000
294	A	335	TRP	0	0.085	0.032	38.537	0.003	0.003	0.000	0.000	0.000	0.000
295	A	336	VAL	0	-0.030	-0.009	44.609	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	337	PRO	0	-0.045	-0.019	40.489	0.002	0.002	0.000	0.000	0.000	0.000
297	A	338	LEU	0	0.024	0.023	41.853	0.001	0.001	0.000	0.000	0.000	0.000
298	A	339	HIS	0	-0.003	0.003	40.966	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	340	ASN	0	0.033	0.017	39.262	0.007	0.007	0.000	0.000	0.000	0.000
300	A	341	SER	0	0.013	-0.004	42.499	0.000	0.000	0.000	0.000	0.000	0.000
301	A	342	LEU	0	-0.054	-0.002	44.144	0.000	0.000	0.000	0.000	0.000	0.000
302	A	343	ARG	1	0.847	0.910	42.598	0.042	0.042	0.000	0.000	0.000	0.000
303	A	344	PHE	0	0.003	-0.005	49.497	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	345	LEU	0	-0.001	0.009	50.483	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	346	ASP	-1	-0.922	-0.956	54.334	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	347	ASP	-1	-0.769	-0.827	57.122	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	348	GLY	0	-0.036	-0.015	58.419	0.001	0.001	0.000	0.000	0.000	0.000
308	A	349	SER	0	-0.111	-0.069	55.696	0.000	0.000	0.000	0.000	0.000	0.000
309	A	350	ILE	0	-0.006	-0.014	52.800	0.001	0.001	0.000	0.000	0.000	0.000
310	A	351	LEU	0	0.019	0.021	46.319	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	352	TRP	0	-0.015	-0.037	48.586	0.002	0.002	0.000	0.000	0.000	0.000
312	A	353	SER	0	0.009	-0.021	43.404	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	354	SER	0	-0.074	-0.060	45.541	0.003	0.003	0.000	0.000	0.000	0.000
314	A	355	GLU	-1	-0.777	-0.897	40.778	-0.061	-0.061	0.000	0.000	0.000	0.000
315	A	356	ARG	1	0.833	0.903	44.733	0.038	0.038	0.000	0.000	0.000	0.000
316	A	357	THR	0	0.001	-0.013	45.840	0.001	0.001	0.000	0.000	0.000	0.000
317	A	358	GLY	0	0.002	0.009	44.102	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	359	PHE	0	-0.021	-0.007	37.886	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	360	GLN	0	-0.001	0.022	39.410	0.006	0.006	0.000	0.000	0.000	0.000
320	A	361	HIS	0	0.036	0.039	40.838	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	362	LEU	0	0.057	0.024	42.246	0.004	0.004	0.000	0.000	0.000	0.000
322	A	363	TYR	0	-0.054	-0.033	45.433	0.000	0.000	0.000	0.000	0.000	0.000
323	A	364	ARG	1	0.863	0.904	49.255	0.040	0.040	0.000	0.000	0.000	0.000
324	A	365	ILE	0	-0.039	-0.022	52.249	0.000	0.000	0.000	0.000	0.000	0.000
325	A	366	ASP	-1	-0.688	-0.833	55.262	-0.029	-0.029	0.000	0.000	0.000	0.000
326	A	367	SER	0	0.057	0.009	58.658	0.000	0.000	0.000	0.000	0.000	0.000
327	A	368	LYS	1	0.751	0.876	61.273	0.030	0.030	0.000	0.000	0.000	0.000
328	A	369	GLY	0	0.044	0.018	59.085	0.001	0.001	0.000	0.000	0.000	0.000
329	A	370	LYS	1	0.797	0.897	56.924	0.038	0.038	0.000	0.000	0.000	0.000
330	A	371	ALA	0	0.036	0.021	53.010	0.000	0.000	0.000	0.000	0.000	0.000
331	A	372	ALA	0	-0.029	-0.016	53.426	0.000	0.000	0.000	0.000	0.000	0.000
332	A	373	ALA	0	0.012	0.013	48.243	0.000	0.000	0.000	0.000	0.000	0.000
333	A	374	LEU	0	-0.034	-0.014	46.847	0.000	0.000	0.000	0.000	0.000	0.000
334	A	375	THR	0	-0.019	-0.022	42.215	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	376	HIS	0	0.004	-0.010	43.787	0.002	0.002	0.000	0.000	0.000	0.000
336	A	377	GLY	0	0.046	0.024	41.836	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	378	ASN	0	-0.057	-0.025	39.685	0.005	0.005	0.000	0.000	0.000	0.000
338	A	379	TRP	0	0.016	0.010	36.276	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	380	SER	0	0.032	0.005	36.241	0.007	0.007	0.000	0.000	0.000	0.000
340	A	381	VAL	0	-0.041	-0.020	36.195	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	382	ASP	-1	-0.811	-0.864	32.529	-0.109	-0.109	0.000	0.000	0.000	0.000
342	A	383	GLU	-1	-0.825	-0.904	34.483	-0.068	-0.068	0.000	0.000	0.000	0.000
343	A	384	LEU	0	-0.034	-0.012	37.921	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	385	LEU	0	-0.027	-0.003	35.109	0.003	0.003	0.000	0.000	0.000	0.000
345	A	386	ALA	0	-0.021	-0.017	39.222	0.005	0.005	0.000	0.000	0.000	0.000
346	A	387	VAL	0	0.001	-0.012	42.320	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	388	ASP	-1	-0.812	-0.894	45.801	-0.040	-0.040	0.000	0.000	0.000	0.000
348	A	389	GLU	-1	-0.834	-0.930	47.858	-0.036	-0.036	0.000	0.000	0.000	0.000
349	A	390	LYS	1	0.834	0.917	49.276	0.036	0.036	0.000	0.000	0.000	0.000
350	A	391	ALA	0	-0.010	-0.003	47.938	0.000	0.000	0.000	0.000	0.000	0.000
351	A	392	GLY	0	0.030	0.030	49.862	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	393	LEU	0	-0.055	-0.021	44.381	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	394	ALA	0	0.026	0.004	44.825	0.003	0.003	0.000	0.000	0.000	0.000
354	A	395	TYR	0	0.017	0.006	39.711	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	396	PHE	0	-0.028	-0.027	38.565	0.003	0.003	0.000	0.000	0.000	0.000
356	A	397	ARG	1	0.836	0.908	30.820	0.094	0.094	0.000	0.000	0.000	0.000
357	A	398	ALA	0	0.027	0.011	34.146	0.007	0.007	0.000	0.000	0.000	0.000
358	A	399	GLY	0	0.061	0.039	31.818	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	400	ILE	0	-0.072	-0.030	32.571	0.000	0.000	0.000	0.000	0.000	0.000
360	A	401	GLU	-1	-0.833	-0.890	31.516	-0.156	-0.156	0.000	0.000	0.000	0.000
361	A	402	SER	0	0.014	-0.006	28.537	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	403	ALA	0	0.017	0.010	29.924	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	404	ARG	1	0.903	0.961	23.774	0.207	0.207	0.000	0.000	0.000	0.000
364	A	405	GLU	-1	-0.795	-0.877	24.924	-0.229	-0.229	0.000	0.000	0.000	0.000
365	A	406	SER	0	-0.031	-0.032	27.206	0.018	0.018	0.000	0.000	0.000	0.000
366	A	407	GLN	0	-0.023	-0.006	27.755	0.001	0.001	0.000	0.000	0.000	0.000
367	A	408	ILE	0	0.021	0.009	31.340	0.011	0.011	0.000	0.000	0.000	0.000
368	A	409	TYR	0	0.009	-0.003	33.468	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	410	ALA	0	0.034	0.024	37.604	0.005	0.005	0.000	0.000	0.000	0.000
370	A	411	VAL	0	-0.006	-0.007	41.239	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	412	PRO	0	0.042	0.025	44.589	0.003	0.003	0.000	0.000	0.000	0.000
372	A	413	LEU	0	0.016	0.008	48.285	0.000	0.000	0.000	0.000	0.000	0.000
373	A	414	GLN	0	-0.043	-0.013	50.228	0.004	0.004	0.000	0.000	0.000	0.000
374	A	415	GLY	0	0.012	0.015	49.454	0.001	0.001	0.000	0.000	0.000	0.000
375	A	416	GLY	0	-0.005	-0.020	48.251	0.001	0.001	0.000	0.000	0.000	0.000
376	A	417	GLN	0	-0.039	-0.013	44.153	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	418	PRO	0	0.011	-0.002	40.244	0.001	0.001	0.000	0.000	0.000	0.000
378	A	419	GLN	0	-0.017	0.002	39.722	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	420	ARG	1	0.830	0.897	30.186	0.165	0.165	0.000	0.000	0.000	0.000
380	A	421	LEU	0	-0.014	0.002	35.735	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	422	SER	0	0.029	0.008	30.032	0.002	0.002	0.000	0.000	0.000	0.000
382	A	423	LYS	1	0.839	0.907	29.528	0.118	0.118	0.000	0.000	0.000	0.000
383	A	424	ALA	0	0.032	0.026	24.569	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	425	PRO	0	0.042	0.043	23.037	0.017	0.017	0.000	0.000	0.000	0.000
385	A	426	GLY	0	0.048	0.015	23.299	-0.023	-0.023	0.000	0.000	0.000	0.000
386	A	427	MET	0	-0.088	-0.025	23.436	0.029	0.029	0.000	0.000	0.000	0.000
387	A	428	HIS	1	0.772	0.851	24.752	0.169	0.169	0.000	0.000	0.000	0.000
388	A	429	SER	0	-0.008	-0.005	27.524	0.010	0.010	0.000	0.000	0.000	0.000
389	A	430	ALA	0	0.025	0.000	29.664	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	431	SER	0	-0.014	0.006	32.271	0.008	0.008	0.000	0.000	0.000	0.000
391	A	432	PHE	0	0.023	0.006	35.002	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	433	ALA	0	0.022	0.022	38.174	0.004	0.004	0.000	0.000	0.000	0.000
393	A	434	ARG	1	0.905	0.949	40.534	0.019	0.019	0.000	0.000	0.000	0.000
394	A	435	ASN	0	-0.046	-0.038	43.819	0.000	0.000	0.000	0.000	0.000	0.000
395	A	436	ALA	0	-0.037	-0.005	42.084	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	437	SER	0	0.006	0.006	42.291	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	438	VAL	0	-0.004	-0.005	37.178	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	439	TYR	0	-0.019	-0.008	33.021	0.004	0.004	0.000	0.000	0.000	0.000
399	A	440	VAL	0	0.031	0.023	30.074	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	441	ASP	-1	-0.821	-0.901	28.775	-0.142	-0.142	0.000	0.000	0.000	0.000
401	A	442	SER	0	-0.026	-0.031	26.090	0.008	0.008	0.000	0.000	0.000	0.000
402	A	443	TRP	0	-0.046	-0.020	21.893	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	444	SER	0	-0.025	0.003	19.141	-0.013	-0.013	0.000	0.000	0.000	0.000
404	A	445	ASN	0	0.032	0.006	18.753	-0.022	-0.022	0.000	0.000	0.000	0.000
405	A	446	ASN	0	-0.041	-0.032	15.770	-0.094	-0.094	0.000	0.000	0.000	0.000
406	A	447	SER	0	-0.040	-0.025	14.077	-0.134	-0.134	0.000	0.000	0.000	0.000
407	A	448	THR	0	-0.054	-0.028	15.158	-0.017	-0.017	0.000	0.000	0.000	0.000
408	A	449	PRO	0	0.023	0.013	13.954	0.037	0.037	0.000	0.000	0.000	0.000
409	A	450	PRO	0	-0.024	-0.019	16.686	0.026	0.026	0.000	0.000	0.000	0.000
410	A	451	GLN	0	-0.012	0.010	18.667	0.042	0.042	0.000	0.000	0.000	0.000
411	A	452	ILE	0	-0.010	-0.012	22.334	0.013	0.013	0.000	0.000	0.000	0.000
412	A	453	GLU	-1	-0.812	-0.879	25.728	-0.164	-0.164	0.000	0.000	0.000	0.000
413	A	454	LEU	0	0.016	0.015	28.414	0.008	0.008	0.000	0.000	0.000	0.000
414	A	455	PHE	0	0.022	0.010	29.912	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	456	ARG	1	0.914	0.954	34.985	0.073	0.073	0.000	0.000	0.000	0.000
416	A	457	ALA	0	0.026	0.009	38.284	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	458	ASN	0	-0.025	-0.026	39.887	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	459	GLY	0	0.030	0.020	36.211	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	460	GLU	-1	-0.858	-0.907	35.472	-0.084	-0.084	0.000	0.000	0.000	0.000
420	A	461	LYS	1	0.828	0.897	27.241	0.153	0.153	0.000	0.000	0.000	0.000
421	A	462	ILE	0	-0.059	-0.027	33.816	0.004	0.004	0.000	0.000	0.000	0.000
422	A	463	ALA	0	0.003	-0.009	31.007	0.003	0.003	0.000	0.000	0.000	0.000
423	A	464	THR	0	-0.011	-0.026	24.457	-0.007	-0.007	0.000	0.000	0.000	0.000
424	A	465	LEU	0	-0.033	-0.018	27.396	0.008	0.008	0.000	0.000	0.000	0.000
425	A	466	VAL	0	-0.027	-0.015	21.658	0.019	0.019	0.000	0.000	0.000	0.000
426	A	467	GLU	-1	-0.933	-0.950	20.158	-0.123	-0.123	0.000	0.000	0.000	0.000
427	A	468	ASN	0	-0.005	-0.030	16.569	0.003	0.003	0.000	0.000	0.000	0.000
428	A	469	ASP	-1	-0.779	-0.883	16.820	-0.441	-0.441	0.000	0.000	0.000	0.000
429	A	470	LEU	0	-0.006	-0.001	10.943	0.002	0.002	0.000	0.000	0.000	0.000
430	A	471	ALA	0	-0.029	-0.005	12.175	-0.110	-0.110	0.000	0.000	0.000	0.000
431	A	472	ASP	-1	-0.811	-0.907	13.657	-0.025	-0.025	0.000	0.000	0.000	0.000
432	A	473	PRO	0	-0.044	-0.029	10.707	-0.043	-0.043	0.000	0.000	0.000	0.000
433	A	474	LYS	1	0.885	0.942	10.557	-0.273	-0.273	0.000	0.000	0.000	0.000
434	A	475	HIS	0	0.053	0.040	11.694	0.052	0.052	0.000	0.000	0.000	0.000
435	A	476	PRO	0	-0.031	-0.014	9.681	0.019	0.019	0.000	0.000	0.000	0.000
436	A	477	TYR	0	-0.032	-0.048	7.678	-0.071	-0.071	0.000	0.000	0.000	0.000
437	A	478	ALA	0	0.015	0.008	6.865	-0.577	-0.577	0.000	0.000	0.000	0.000
438	A	479	ARG	1	0.825	0.885	1.943	-29.044	-36.938	19.895	-5.732	-6.268	0.057
439	A	480	TYR	0	-0.012	-0.003	2.176	-6.447	-2.462	3.469	-2.389	-5.065	-0.018
440	A	481	ARG	1	0.838	0.923	3.564	1.169	1.205	0.006	0.148	-0.190	0.000
441	A	482	GLU	-1	-0.876	-0.936	3.063	-10.836	-7.989	0.257	-1.373	-1.732	-0.012
442	A	483	ALA	0	-0.011	-0.009	2.227	0.591	-0.309	4.534	-1.671	-1.963	-0.002
443	A	484	GLN	0	-0.001	0.027	4.032	0.515	0.631	0.000	-0.035	-0.081	0.000
444	A	485	ARG	1	0.804	0.894	6.417	1.440	1.440	0.000	0.000	0.000	0.000
445	A	486	PRO	0	0.030	0.018	8.749	0.076	0.076	0.000	0.000	0.000	0.000
446	A	487	VAL	0	0.002	-0.008	12.403	0.060	0.060	0.000	0.000	0.000	0.000
447	A	488	GLU	-1	-0.837	-0.903	15.108	-0.371	-0.371	0.000	0.000	0.000	0.000
448	A	489	PHE	0	-0.021	-0.018	18.330	0.037	0.037	0.000	0.000	0.000	0.000
449	A	490	GLY	0	0.040	0.023	21.267	0.000	0.000	0.000	0.000	0.000	0.000
450	A	491	THR	0	-0.097	-0.064	24.198	0.011	0.011	0.000	0.000	0.000	0.000
451	A	492	LEU	0	0.003	0.021	26.436	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	493	THR	0	-0.009	-0.003	29.631	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	494	ALA	0	0.019	0.014	32.657	0.002	0.002	0.000	0.000	0.000	0.000
454	A	495	ALA	0	-0.033	-0.027	33.848	0.002	0.002	0.000	0.000	0.000	0.000
455	A	496	ASP	-1	-0.819	-0.877	36.077	-0.068	-0.068	0.000	0.000	0.000	0.000
456	A	497	GLY	0	-0.011	-0.004	37.535	0.002	0.002	0.000	0.000	0.000	0.000
457	A	498	LYS	1	0.920	0.953	38.233	0.059	0.059	0.000	0.000	0.000	0.000
458	A	499	THR	0	-0.040	-0.041	34.622	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	500	PRO	0	0.006	0.021	32.204	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	501	LEU	0	0.018	0.010	28.882	0.004	0.004	0.000	0.000	0.000	0.000
461	A	502	ASN	0	0.040	0.026	25.326	-0.012	-0.012	0.000	0.000	0.000	0.000
462	A	503	TYR	0	0.043	0.014	21.747	0.007	0.007	0.000	0.000	0.000	0.000
463	A	504	SER	0	-0.006	-0.001	18.131	-0.019	-0.019	0.000	0.000	0.000	0.000
464	A	505	VAL	0	-0.003	-0.001	16.360	0.032	0.032	0.000	0.000	0.000	0.000
465	A	506	ILE	0	0.000	0.013	10.653	-0.046	-0.046	0.000	0.000	0.000	0.000
466	A	507	LYS	1	0.845	0.914	12.972	0.416	0.416	0.000	0.000	0.000	0.000
467	A	508	PRO	0	0.053	0.036	9.904	-0.126	-0.126	0.000	0.000	0.000	0.000
468	A	509	ALA	0	0.017	0.008	6.076	-0.211	-0.211	0.000	0.000	0.000	0.000
469	A	510	GLY	0	-0.005	-0.003	8.122	0.155	0.155	0.000	0.000	0.000	0.000
470	A	511	PHE	0	-0.031	-0.011	10.791	0.108	0.108	0.000	0.000	0.000	0.000
471	A	512	ASP	-1	-0.756	-0.865	13.603	-0.278	-0.278	0.000	0.000	0.000	0.000
472	A	513	PRO	0	-0.018	-0.020	17.102	0.036	0.036	0.000	0.000	0.000	0.000
473	A	514	ALA	0	-0.008	0.007	20.455	0.022	0.022	0.000	0.000	0.000	0.000
474	A	515	LYS	1	0.823	0.900	16.138	0.245	0.245	0.000	0.000	0.000	0.000
475	A	516	ARG	1	0.850	0.923	19.589	0.076	0.076	0.000	0.000	0.000	0.000
476	A	517	TYR	0	-0.006	-0.003	13.318	0.019	0.019	0.000	0.000	0.000	0.000
477	A	518	PRO	0	0.007	0.014	15.459	-0.012	-0.012	0.000	0.000	0.000	0.000
478	A	519	VAL	0	-0.017	-0.025	16.480	-0.019	-0.019	0.000	0.000	0.000	0.000
479	A	520	ALA	0	0.013	0.013	15.187	0.022	0.022	0.000	0.000	0.000	0.000
480	A	521	VAL	0	-0.004	-0.015	17.094	-0.033	-0.033	0.000	0.000	0.000	0.000
481	A	522	TYR	0	-0.030	-0.014	17.580	0.013	0.013	0.000	0.000	0.000	0.000
482	A	523	VAL	0	-0.005	-0.007	19.662	-0.012	-0.012	0.000	0.000	0.000	0.000
483	A	524	TYR	0	0.018	-0.001	23.141	0.007	0.007	0.000	0.000	0.000	0.000
484	A	525	GLY	0	0.055	0.015	25.331	0.009	0.009	0.000	0.000	0.000	0.000
485	A	526	GLY	0	0.044	0.031	28.073	0.005	0.005	0.000	0.000	0.000	0.000
486	A	527	PRO	0	0.006	0.000	30.275	-0.007	-0.007	0.000	0.000	0.000	0.000
487	A	528	ALA	0	0.038	0.027	30.356	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	529	SER	0	-0.069	-0.033	26.160	-0.007	-0.007	0.000	0.000	0.000	0.000
489	A	530	GLN	0	-0.027	-0.018	25.425	0.009	0.009	0.000	0.000	0.000	0.000
490	A	531	THR	0	-0.081	-0.060	21.222	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	532	VAL	0	-0.098	-0.034	20.613	-0.026	-0.026	0.000	0.000	0.000	0.000
492	A	533	THR	0	0.005	-0.010	21.503	0.018	0.018	0.000	0.000	0.000	0.000
493	A	534	ASP	-1	-0.806	-0.898	20.058	-0.384	-0.384	0.000	0.000	0.000	0.000
494	A	535	SER	0	-0.033	-0.023	19.462	0.013	0.013	0.000	0.000	0.000	0.000
495	A	536	TRP	0	0.070	0.040	11.162	-0.031	-0.031	0.000	0.000	0.000	0.000
496	A	537	PRO	0	-0.003	-0.010	12.071	0.071	0.071	0.000	0.000	0.000	0.000
497	A	538	GLY	0	0.041	0.018	14.115	-0.027	-0.027	0.000	0.000	0.000	0.000
498	A	539	ARG	1	0.915	0.955	16.765	0.129	0.129	0.000	0.000	0.000	0.000
499	A	540	GLY	0	0.083	0.042	14.657	-0.042	-0.042	0.000	0.000	0.000	0.000
500	A	541	ASP	-1	-0.746	-0.861	13.930	-0.032	-0.032	0.000	0.000	0.000	0.000
501	A	542	HIS	0	-0.009	0.006	14.653	-0.021	-0.021	0.000	0.000	0.000	0.000
502	A	543	LEU	0	0.035	0.018	10.164	-0.068	-0.068	0.000	0.000	0.000	0.000
503	A	544	PHE	0	0.012	0.011	9.620	-0.049	-0.049	0.000	0.000	0.000	0.000
504	A	545	ASN	0	0.000	-0.007	10.778	0.094	0.094	0.000	0.000	0.000	0.000
505	A	546	GLN	0	0.033	0.029	6.935	-0.288	-0.288	0.000	0.000	0.000	0.000
506	A	547	TYR	0	-0.052	-0.056	5.770	-0.031	-0.031	0.000	0.000	0.000	0.000
507	A	548	LEU	0	0.013	0.000	6.835	0.391	0.391	0.000	0.000	0.000	0.000
508	A	549	ALA	0	0.007	0.017	8.684	0.084	0.084	0.000	0.000	0.000	0.000
509	A	550	GLN	0	-0.008	-0.026	2.032	-4.867	-5.765	5.001	-1.984	-2.119	-0.029
510	A	551	GLN	0	-0.039	-0.004	5.195	-0.017	0.105	-0.001	-0.001	-0.119	0.000
511	A	552	GLY	0	0.002	0.006	7.672	-0.185	-0.185	0.000	0.000	0.000	0.000
512	A	553	TYR	0	-0.013	-0.022	10.261	-0.106	-0.106	0.000	0.000	0.000	0.000
513	A	554	VAL	0	-0.004	-0.002	11.882	-0.077	-0.077	0.000	0.000	0.000	0.000
514	A	555	VAL	0	-0.033	-0.006	12.149	0.047	0.047	0.000	0.000	0.000	0.000
515	A	556	PHE	0	0.002	-0.003	14.939	-0.042	-0.042	0.000	0.000	0.000	0.000
516	A	557	SER	0	0.055	0.027	18.339	0.029	0.029	0.000	0.000	0.000	0.000
517	A	558	LEU	0	-0.025	-0.015	20.612	-0.017	-0.017	0.000	0.000	0.000	0.000
518	A	559	ASP	-1	-0.722	-0.835	24.302	-0.132	-0.132	0.000	0.000	0.000	0.000
519	A	560	ASN	0	-0.062	-0.044	26.858	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	561	ARG	1	0.843	0.880	29.916	0.066	0.066	0.000	0.000	0.000	0.000
521	A	562	GLY	0	0.001	0.006	33.178	0.004	0.004	0.000	0.000	0.000	0.000
522	A	563	THR	0	-0.055	-0.023	27.985	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	564	PRO	0	0.047	0.023	29.668	0.000	0.000	0.000	0.000	0.000	0.000
524	A	565	ARG	1	0.741	0.822	28.726	0.119	0.119	0.000	0.000	0.000	0.000
525	A	566	ARG	1	0.832	0.915	30.841	0.106	0.106	0.000	0.000	0.000	0.000
526	A	567	GLY	0	0.029	0.021	34.324	0.000	0.000	0.000	0.000	0.000	0.000
527	A	568	ARG	1	0.828	0.913	38.091	0.050	0.050	0.000	0.000	0.000	0.000
528	A	569	ASP	-1	-0.842	-0.915	40.544	-0.051	-0.051	0.000	0.000	0.000	0.000
529	A	570	PHE	0	-0.055	-0.015	31.458	0.001	0.001	0.000	0.000	0.000	0.000
530	A	571	GLY	0	0.025	0.015	35.989	0.000	0.000	0.000	0.000	0.000	0.000
531	A	572	GLY	0	0.017	-0.010	36.975	0.004	0.004	0.000	0.000	0.000	0.000
532	A	573	ALA	0	-0.018	0.003	37.526	0.004	0.004	0.000	0.000	0.000	0.000
533	A	574	LEU	0	-0.009	-0.011	34.574	0.002	0.002	0.000	0.000	0.000	0.000
534	A	575	TYR	0	-0.002	-0.001	38.639	0.004	0.004	0.000	0.000	0.000	0.000
535	A	576	GLY	0	-0.044	-0.021	41.536	0.000	0.000	0.000	0.000	0.000	0.000
536	A	577	LYS	1	0.897	0.955	40.837	0.041	0.041	0.000	0.000	0.000	0.000
537	A	578	GLN	0	0.066	0.034	36.094	-0.005	-0.005	0.000	0.000	0.000	0.000
538	A	579	GLY	0	0.024	0.019	34.531	0.004	0.004	0.000	0.000	0.000	0.000
539	A	580	THR	0	-0.081	-0.074	35.613	0.002	0.002	0.000	0.000	0.000	0.000
540	A	581	VAL	0	-0.021	-0.008	35.938	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	582	GLU	-1	-0.722	-0.872	31.320	-0.046	-0.046	0.000	0.000	0.000	0.000
542	A	583	VAL	0	0.019	0.011	31.045	-0.005	-0.005	0.000	0.000	0.000	0.000
543	A	584	ALA	0	0.016	0.006	31.671	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	585	ASP	-1	-0.754	-0.857	30.787	-0.078	-0.078	0.000	0.000	0.000	0.000
545	A	586	GLN	0	0.003	-0.024	25.611	-0.010	-0.010	0.000	0.000	0.000	0.000
546	A	587	LEU	0	0.012	0.017	27.662	-0.004	-0.004	0.000	0.000	0.000	0.000
547	A	588	ARG	1	0.927	0.963	30.086	0.068	0.068	0.000	0.000	0.000	0.000
548	A	589	GLY	0	0.028	0.016	26.217	-0.007	-0.007	0.000	0.000	0.000	0.000
549	A	590	VAL	0	0.004	0.002	25.492	-0.007	-0.007	0.000	0.000	0.000	0.000
550	A	591	ALA	0	-0.046	-0.019	26.733	0.000	0.000	0.000	0.000	0.000	0.000
551	A	592	TRP	0	0.034	0.015	21.588	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	593	LEU	0	0.001	-0.003	20.878	-0.009	-0.009	0.000	0.000	0.000	0.000
553	A	594	LYS	1	0.912	0.957	24.300	0.045	0.045	0.000	0.000	0.000	0.000
554	A	595	GLN	0	-0.061	-0.021	26.810	0.002	0.002	0.000	0.000	0.000	0.000
555	A	596	GLN	0	-0.036	-0.001	22.310	-0.018	-0.018	0.000	0.000	0.000	0.000
556	A	597	PRO	0	0.021	0.007	24.298	0.011	0.011	0.000	0.000	0.000	0.000
557	A	598	TRP	0	0.057	0.026	17.735	0.002	0.002	0.000	0.000	0.000	0.000
558	A	599	VAL	0	-0.005	0.002	19.553	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	600	ASP	-1	-0.795	-0.892	20.971	-0.020	-0.020	0.000	0.000	0.000	0.000
560	A	601	PRO	0	-0.046	-0.034	22.890	0.004	0.004	0.000	0.000	0.000	0.000
561	A	602	ALA	0	-0.002	-0.004	25.256	0.003	0.003	0.000	0.000	0.000	0.000
562	A	603	ARG	1	0.754	0.866	18.369	-0.006	-0.006	0.000	0.000	0.000	0.000
563	A	604	ILE	0	0.037	0.028	20.492	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	605	GLY	0	0.032	0.012	20.848	0.010	0.010	0.000	0.000	0.000	0.000
565	A	606	VAL	0	-0.060	-0.021	21.053	-0.015	-0.015	0.000	0.000	0.000	0.000
566	A	607	GLN	0	-0.003	0.010	15.414	0.041	0.041	0.000	0.000	0.000	0.000
567	A	608	GLY	0	0.064	0.027	21.258	-0.022	-0.022	0.000	0.000	0.000	0.000
568	A	609	TRP	0	-0.001	-0.005	21.548	0.017	0.017	0.000	0.000	0.000	0.000
569	A	610	SER	0	-0.001	0.012	23.981	-0.015	-0.015	0.000	0.000	0.000	0.000
570	A	611	ASN	0	0.007	-0.006	27.646	0.006	0.006	0.000	0.000	0.000	0.000
571	A	612	GLY	0	0.048	0.026	24.816	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	613	GLY	0	-0.011	0.016	25.763	0.003	0.003	0.000	0.000	0.000	0.000
573	A	614	TYR	0	-0.032	-0.036	26.758	0.001	0.001	0.000	0.000	0.000	0.000
574	A	615	MET	0	-0.026	-0.013	27.379	0.002	0.002	0.000	0.000	0.000	0.000
575	A	616	THR	0	-0.029	-0.018	24.537	0.000	0.000	0.000	0.000	0.000	0.000
576	A	617	LEU	0	-0.009	-0.005	26.920	0.004	0.004	0.000	0.000	0.000	0.000
577	A	618	MET	0	-0.029	0.002	30.231	0.002	0.002	0.000	0.000	0.000	0.000
578	A	619	LEU	0	-0.030	-0.011	26.774	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	620	LEU	0	-0.001	0.006	26.642	0.000	0.000	0.000	0.000	0.000	0.000
580	A	621	ALA	0	-0.018	-0.001	30.336	0.001	0.001	0.000	0.000	0.000	0.000
581	A	622	LYS	1	0.809	0.904	33.557	0.019	0.019	0.000	0.000	0.000	0.000
582	A	623	ALA	0	-0.004	0.001	31.283	-0.003	-0.003	0.000	0.000	0.000	0.000
583	A	624	SER	0	0.036	0.005	30.292	0.000	0.000	0.000	0.000	0.000	0.000
584	A	625	ASP	-1	-0.826	-0.874	30.249	-0.008	-0.008	0.000	0.000	0.000	0.000
585	A	626	SER	0	-0.133	-0.083	29.072	-0.008	-0.008	0.000	0.000	0.000	0.000
586	A	627	TYR	0	-0.005	0.013	24.649	-0.008	-0.008	0.000	0.000	0.000	0.000
587	A	628	ALA	0	0.043	0.029	23.921	0.006	0.006	0.000	0.000	0.000	0.000
588	A	629	CYS	0	-0.066	-0.022	20.601	-0.011	-0.011	0.000	0.000	0.000	0.000
589	A	630	GLY	0	0.043	0.005	22.850	-0.012	-0.012	0.000	0.000	0.000	0.000
590	A	631	VAL	0	-0.034	-0.016	19.843	0.012	0.012	0.000	0.000	0.000	0.000
591	A	632	ALA	0	0.014	0.009	22.801	-0.013	-0.013	0.000	0.000	0.000	0.000
592	A	633	GLY	0	0.017	0.004	23.918	0.011	0.011	0.000	0.000	0.000	0.000
593	A	634	ALA	0	0.000	-0.014	24.848	-0.011	-0.011	0.000	0.000	0.000	0.000
594	A	635	PRO	0	-0.019	0.006	28.022	-0.008	-0.008	0.000	0.000	0.000	0.000
595	A	636	VAL	0	0.029	0.019	29.943	0.005	0.005	0.000	0.000	0.000	0.000
596	A	637	THR	0	-0.072	-0.072	33.162	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	638	ASP	-1	-0.786	-0.886	35.674	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	639	TRP	0	0.035	0.006	32.970	0.002	0.002	0.000	0.000	0.000	0.000
599	A	640	GLY	0	-0.011	-0.003	38.958	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	641	LEU	0	-0.059	-0.032	39.654	0.001	0.001	0.000	0.000	0.000	0.000
601	A	642	TYR	0	-0.042	-0.020	33.903	0.001	0.001	0.000	0.000	0.000	0.000
602	A	643	ASP	-1	-0.808	-0.913	39.218	-0.010	-0.010	0.000	0.000	0.000	0.000
603	A	644	SER	0	0.013	0.009	41.580	-0.003	-0.003	0.000	0.000	0.000	0.000
604	A	645	HIS	0	-0.022	-0.010	42.096	-0.003	-0.003	0.000	0.000	0.000	0.000
605	A	646	TYR	0	0.043	0.014	34.118	-0.006	-0.006	0.000	0.000	0.000	0.000
606	A	647	THR	0	-0.028	-0.031	39.421	-0.003	-0.003	0.000	0.000	0.000	0.000
607	A	648	GLU	-1	-0.756	-0.855	40.676	-0.012	-0.012	0.000	0.000	0.000	0.000
608	A	649	ARG	1	0.725	0.858	37.079	0.030	0.030	0.000	0.000	0.000	0.000
609	A	650	TYR	0	0.016	0.000	36.870	-0.004	-0.004	0.000	0.000	0.000	0.000
610	A	651	MET	0	-0.036	0.018	40.284	-0.002	-0.002	0.000	0.000	0.000	0.000
611	A	652	ASP	-1	-0.729	-0.822	42.802	-0.019	-0.019	0.000	0.000	0.000	0.000
612	A	653	LEU	0	0.026	0.007	46.028	0.002	0.002	0.000	0.000	0.000	0.000
613	A	654	PRO	0	0.053	0.022	46.542	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	655	ALA	0	-0.014	-0.012	48.644	0.000	0.000	0.000	0.000	0.000	0.000
615	A	656	ARG	1	0.712	0.826	50.203	0.018	0.018	0.000	0.000	0.000	0.000
616	A	657	ASN	0	-0.084	-0.057	45.055	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	658	ASP	-1	-0.872	-0.914	47.291	-0.006	-0.006	0.000	0.000	0.000	0.000
618	A	659	ALA	0	0.021	-0.001	47.114	0.000	0.000	0.000	0.000	0.000	0.000
619	A	660	GLY	0	0.020	0.017	44.385	0.000	0.000	0.000	0.000	0.000	0.000
620	A	661	TYR	0	0.004	-0.031	42.761	0.000	0.000	0.000	0.000	0.000	0.000
621	A	662	ARG	1	0.819	0.898	42.594	0.011	0.011	0.000	0.000	0.000	0.000
622	A	663	GLU	-1	-0.789	-0.877	41.107	-0.015	-0.015	0.000	0.000	0.000	0.000
623	A	664	ALA	0	0.030	0.033	38.501	0.000	0.000	0.000	0.000	0.000	0.000
624	A	665	ARG	1	0.851	0.933	37.669	0.001	0.001	0.000	0.000	0.000	0.000
625	A	666	VAL	0	0.056	0.008	33.896	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	667	LEU	0	-0.036	-0.025	36.834	0.001	0.001	0.000	0.000	0.000	0.000
627	A	668	THR	0	-0.074	-0.039	39.632	0.002	0.002	0.000	0.000	0.000	0.000
628	A	669	HIS	0	-0.031	-0.024	37.547	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	670	ILE	0	-0.023	-0.004	35.960	0.000	0.000	0.000	0.000	0.000	0.000
630	A	671	GLU	-1	-0.821	-0.903	37.780	0.012	0.012	0.000	0.000	0.000	0.000
631	A	672	GLY	0	-0.002	0.013	37.203	0.001	0.001	0.000	0.000	0.000	0.000
632	A	673	LEU	0	-0.043	-0.011	30.954	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	674	ARG	1	0.766	0.848	33.329	0.004	0.004	0.000	0.000	0.000	0.000
634	A	675	SER	0	-0.012	-0.013	28.111	0.005	0.005	0.000	0.000	0.000	0.000
635	A	676	PRO	0	-0.033	-0.012	26.093	0.001	0.001	0.000	0.000	0.000	0.000
636	A	677	LEU	0	0.036	0.017	26.591	-0.004	-0.004	0.000	0.000	0.000	0.000
637	A	678	LEU	0	-0.018	0.008	21.395	0.007	0.007	0.000	0.000	0.000	0.000
638	A	679	LEU	0	-0.017	-0.009	25.240	-0.009	-0.009	0.000	0.000	0.000	0.000
639	A	680	ILE	0	0.023	-0.002	21.600	0.011	0.011	0.000	0.000	0.000	0.000
640	A	681	HIS	0	0.017	0.027	25.775	-0.009	-0.009	0.000	0.000	0.000	0.000
641	A	682	GLY	0	0.029	0.034	27.961	0.011	0.011	0.000	0.000	0.000	0.000
642	A	683	MET	0	-0.063	-0.033	28.891	-0.006	-0.006	0.000	0.000	0.000	0.000
643	A	684	ALA	0	0.048	0.020	31.905	-0.003	-0.003	0.000	0.000	0.000	0.000
644	A	685	ASP	-1	-0.802	-0.886	30.427	0.025	0.025	0.000	0.000	0.000	0.000
645	A	686	ASP	-1	-0.827	-0.914	32.551	0.037	0.037	0.000	0.000	0.000	0.000
646	A	687	ASN	0	-0.022	0.018	31.989	-0.006	-0.006	0.000	0.000	0.000	0.000
647	A	688	VAL	0	-0.021	-0.010	31.202	-0.004	-0.004	0.000	0.000	0.000	0.000
648	A	689	LEU	0	0.049	0.030	32.945	0.006	0.006	0.000	0.000	0.000	0.000
649	A	690	PHE	0	0.076	0.032	32.089	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	691	THR	0	0.027	0.001	34.442	0.001	0.001	0.000	0.000	0.000	0.000
651	A	692	ASN	0	0.015	0.010	34.310	-0.005	-0.005	0.000	0.000	0.000	0.000
652	A	693	SER	0	0.043	-0.003	31.210	-0.003	-0.003	0.000	0.000	0.000	0.000
653	A	694	THR	0	0.003	-0.014	33.794	0.000	0.000	0.000	0.000	0.000	0.000
654	A	695	SER	0	0.001	0.009	36.589	0.000	0.000	0.000	0.000	0.000	0.000
655	A	696	LEU	0	0.037	0.019	32.353	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	697	MET	0	-0.018	0.005	33.323	0.001	0.001	0.000	0.000	0.000	0.000
657	A	698	SER	0	-0.017	0.000	35.735	0.001	0.001	0.000	0.000	0.000	0.000
658	A	699	ALA	0	0.024	0.003	38.717	0.000	0.000	0.000	0.000	0.000	0.000
659	A	700	LEU	0	-0.002	-0.003	33.228	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	701	GLN	0	0.011	-0.006	36.634	-0.003	-0.003	0.000	0.000	0.000	0.000
661	A	702	LYS	1	0.841	0.924	39.151	-0.037	-0.037	0.000	0.000	0.000	0.000
662	A	703	ARG	1	0.830	0.915	38.549	-0.018	-0.018	0.000	0.000	0.000	0.000
663	A	704	GLY	0	-0.009	0.000	40.029	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	705	GLN	0	-0.033	-0.004	33.136	-0.002	-0.002	0.000	0.000	0.000	0.000
665	A	706	PRO	0	-0.007	-0.005	32.629	0.003	0.003	0.000	0.000	0.000	0.000
666	A	707	PHE	0	-0.048	-0.031	30.057	-0.004	-0.004	0.000	0.000	0.000	0.000
667	A	708	GLU	-1	-0.772	-0.844	24.979	0.120	0.120	0.000	0.000	0.000	0.000
668	A	709	LEU	0	0.003	-0.011	27.980	-0.008	-0.008	0.000	0.000	0.000	0.000
669	A	710	MET	0	-0.031	-0.004	23.423	0.013	0.013	0.000	0.000	0.000	0.000
670	A	711	THR	0	-0.009	-0.011	26.506	-0.009	-0.009	0.000	0.000	0.000	0.000
671	A	712	TYR	0	0.035	-0.013	22.152	0.001	0.001	0.000	0.000	0.000	0.000
672	A	713	PRO	0	0.027	-0.002	28.029	-0.009	-0.009	0.000	0.000	0.000	0.000
673	A	714	GLY	0	-0.006	-0.010	29.851	0.008	0.008	0.000	0.000	0.000	0.000
674	A	715	ALA	0	-0.012	0.014	26.749	-0.004	-0.004	0.000	0.000	0.000	0.000
675	A	716	LYS	1	0.791	0.862	28.115	-0.059	-0.059	0.000	0.000	0.000	0.000
676	A	717	HIS	0	-0.048	-0.027	27.802	-0.006	-0.006	0.000	0.000	0.000	0.000
677	A	718	GLY	0	-0.003	0.003	24.397	-0.010	-0.010	0.000	0.000	0.000	0.000
678	A	719	LEU	0	-0.009	0.002	21.320	0.009	0.009	0.000	0.000	0.000	0.000
679	A	720	SER	0	-0.003	-0.016	20.159	-0.011	-0.011	0.000	0.000	0.000	0.000
680	A	721	GLY	0	0.066	0.031	17.935	0.010	0.010	0.000	0.000	0.000	0.000
681	A	722	ALA	0	0.020	0.003	18.164	0.003	0.003	0.000	0.000	0.000	0.000
682	A	723	ASP	-1	-0.836	-0.914	19.481	0.155	0.155	0.000	0.000	0.000	0.000
683	A	724	ALA	0	-0.031	-0.009	17.738	-0.009	-0.009	0.000	0.000	0.000	0.000
684	A	725	LEU	0	-0.023	-0.006	13.103	-0.004	-0.004	0.000	0.000	0.000	0.000
685	A	726	HIS	0	0.011	0.018	16.277	0.015	0.015	0.000	0.000	0.000	0.000
686	A	727	ARG	1	0.932	0.960	17.757	-0.055	-0.055	0.000	0.000	0.000	0.000
687	A	728	TYR	0	-0.101	-0.077	13.617	-0.025	-0.025	0.000	0.000	0.000	0.000
688	A	729	ARG	1	0.886	0.938	11.753	-0.468	-0.468	0.000	0.000	0.000	0.000
689	A	730	VAL	0	-0.009	-0.006	15.906	0.007	0.007	0.000	0.000	0.000	0.000
690	A	731	ALA	0	0.008	0.003	16.838	-0.010	-0.010	0.000	0.000	0.000	0.000
691	A	732	GLU	-1	-0.838	-0.907	10.985	0.603	0.603	0.000	0.000	0.000	0.000
692	A	733	ALA	0	0.006	0.003	15.072	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	734	PHE	0	-0.043	-0.013	17.765	-0.017	-0.017	0.000	0.000	0.000	0.000
694	A	735	LEU	0	0.019	0.001	15.958	-0.016	-0.016	0.000	0.000	0.000	0.000
695	A	736	GLY	0	0.027	0.022	16.273	-0.012	-0.012	0.000	0.000	0.000	0.000
696	A	737	ARG	1	0.748	0.829	16.896	-0.164	-0.164	0.000	0.000	0.000	0.000
697	A	739	LEU	0	0.008	-0.009	17.709	-0.014	-0.014	0.000	0.000	0.000	0.000
698	A	740	LYS	1	0.877	0.958	17.897	-0.100	-0.100	0.000	0.000	0.000	0.000
699	A	741	PRO	0	-0.018	0.007	12.539	-0.014	-0.014	0.000	0.000	0.000	0.000

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