FMO DATABASE

FMODB ID: ZV4MN

Calculation Name: 1U04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U04

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3D2

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	722
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19350159.966757
FMO2-HF: Nuclear repulsion	19055816.164499
FMO2-HF: Total energy	-294343.802258
FMO2-MP2: Total energy	-295213.646061

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-16.475	-8.863	1.876	-4.18	-5.309	0.005

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.005

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	2	LYS	1	0.860	0.896	3.630	-0.750	1.648	-0.009	-1.394	-0.995	0.004
4	A	3	ALA	0	-0.039	-0.032	6.256	0.961	0.961	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.062	0.048	8.690	-0.238	-0.238	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.044	-0.017	10.924	0.136	0.136	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.101	0.058	13.728	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.025	-0.019	16.134	0.010	0.010	0.000	0.000	0.000	0.000
9	A	8	ASN	0	-0.023	-0.020	18.571	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.004	-0.007	20.709	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.022	0.028	23.376	0.003	0.003	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.876	0.937	25.673	0.147	0.147	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.004	0.001	27.047	0.014	0.014	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.015	0.000	30.559	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	14	LYS	1	1.028	0.992	32.901	0.111	0.111	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.798	0.887	34.317	0.054	0.054	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.015	-0.002	34.667	0.004	0.004	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.074	-0.032	33.798	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	PRO	0	-0.021	-0.001	37.826	0.003	0.003	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.916	-0.956	41.443	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.892	0.938	43.948	0.052	0.052	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.051	-0.012	40.079	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.009	-0.021	44.627	0.000	0.000	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.003	0.010	44.551	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	TYR	0	0.026	0.015	47.056	0.003	0.003	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.839	0.912	48.208	0.057	0.057	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.035	0.033	50.330	0.002	0.002	0.000	0.000	0.000	0.000
28	A	39	TYR	0	0.028	-0.018	50.663	0.000	0.000	0.000	0.000	0.000	0.000
29	A	40	SER	0	-0.079	-0.051	46.498	0.000	0.000	0.000	0.000	0.000	0.000
30	A	41	ILE	0	0.138	0.091	45.533	0.001	0.001	0.000	0.000	0.000	0.000
31	A	42	TYR	0	-0.007	-0.017	40.072	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.861	0.913	44.420	0.029	0.029	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.080	0.070	46.667	0.000	0.000	0.000	0.000	0.000	0.000
34	A	45	ALA	0	0.048	0.026	43.957	0.000	0.000	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.036	-0.011	41.171	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.840	-0.909	44.547	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	48	ASN	0	0.013	0.023	47.463	0.002	0.002	0.000	0.000	0.000	0.000
38	A	49	VAL	0	-0.029	-0.013	43.029	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	50	GLY	0	0.075	0.044	42.570	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	51	ILE	0	-0.100	-0.048	38.089	0.001	0.001	0.000	0.000	0.000	0.000
41	A	52	VAL	0	-0.004	-0.011	40.470	0.002	0.002	0.000	0.000	0.000	0.000
42	A	53	ILE	0	0.005	-0.015	39.678	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	54	ASP	-1	-0.811	-0.891	39.782	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	55	PRO	0	-0.068	-0.051	39.775	0.004	0.004	0.000	0.000	0.000	0.000
45	A	56	GLU	-1	-0.801	-0.873	42.026	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.095	-0.060	44.923	0.006	0.006	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.019	-0.025	46.533	0.001	0.001	0.000	0.000	0.000	0.000
48	A	59	ILE	0	0.034	0.027	44.399	0.001	0.001	0.000	0.000	0.000	0.000
49	A	60	ILE	0	-0.029	-0.013	43.973	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.020	0.017	41.914	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	THR	0	-0.013	-0.016	43.475	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	63	THR	0	0.007	-0.009	42.125	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.890	0.951	45.375	0.046	0.046	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.924	-0.962	48.925	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.088	-0.034	50.174	0.001	0.001	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.895	-0.932	52.370	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	68	TYR	0	-0.121	-0.085	53.872	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.972	-0.973	55.891	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	70	GLY	0	-0.008	-0.008	57.723	0.001	0.001	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.914	-0.953	56.311	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	72	PHE	0	0.003	-0.027	53.635	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	73	ILE	0	-0.008	-0.003	53.300	0.001	0.001	0.000	0.000	0.000	0.000
63	A	74	PRO	0	0.000	-0.005	52.152	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.869	-0.915	48.714	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.007	0.004	49.454	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.870	-0.929	47.873	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.036	-0.010	42.009	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	79	SER	0	0.025	-0.019	41.298	0.000	0.000	0.000	0.000	0.000	0.000
69	A	80	PHE	0	0.048	-0.002	33.827	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.030	-0.019	36.043	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.829	-0.881	36.282	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.045	0.003	36.601	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.905	0.939	31.924	0.120	0.120	0.000	0.000	0.000	0.000
74	A	85	ASN	0	0.107	0.037	27.456	0.012	0.012	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.897	-0.946	30.213	-0.141	-0.141	0.000	0.000	0.000	0.000
76	A	87	TYR	0	-0.052	-0.046	31.425	0.003	0.003	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.058	0.062	32.067	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	89	SER	0	0.040	0.003	29.728	0.002	0.002	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.861	0.942	31.846	0.107	0.107	0.000	0.000	0.000	0.000
80	A	91	LEU	0	0.036	0.018	34.510	0.007	0.007	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.057	0.027	32.470	0.006	0.006	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.036	-0.009	32.353	0.005	0.005	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.717	0.839	34.648	0.054	0.054	0.000	0.000	0.000	0.000
84	A	95	LEU	0	0.066	0.026	37.648	0.005	0.005	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.021	0.013	32.163	0.004	0.004	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.829	0.918	36.851	0.039	0.039	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.840	-0.908	39.215	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	99	ASN	0	-0.078	-0.038	38.948	0.003	0.003	0.000	0.000	0.000	0.000
89	A	100	GLY	0	0.004	0.009	40.309	0.002	0.002	0.000	0.000	0.000	0.000
90	A	101	ILE	0	-0.009	-0.005	33.969	0.004	0.004	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.048	0.002	36.279	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	103	GLU	-1	-0.831	-0.921	33.511	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	104	TYR	0	-0.029	0.003	36.036	0.007	0.007	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.795	-0.903	38.707	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	106	LEU	0	0.105	0.043	32.328	0.005	0.005	0.000	0.000	0.000	0.000
96	A	107	SER	0	-0.048	-0.025	35.104	0.006	0.006	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.826	0.909	36.157	0.013	0.013	0.000	0.000	0.000	0.000
98	A	109	LEU	0	0.051	0.032	35.800	0.005	0.005	0.000	0.000	0.000	0.000
99	A	110	LEU	0	0.060	0.046	31.149	0.005	0.005	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.822	0.904	34.615	0.001	0.001	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.783	0.899	37.378	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	113	PHE	0	0.000	-0.001	33.768	0.004	0.004	0.000	0.000	0.000	0.000
103	A	114	ARG	1	0.856	0.939	29.857	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	115	LYS	1	0.983	0.990	34.653	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	116	PRO	0	0.000	-0.001	37.311	0.003	0.003	0.000	0.000	0.000	0.000
106	A	117	LYS	1	0.940	0.996	36.593	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	118	THR	0	-0.003	-0.004	39.744	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	119	PHE	0	0.000	-0.007	36.252	0.004	0.004	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.035	0.026	41.691	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	121	ASP	-1	-0.788	-0.878	44.912	0.026	0.026	0.000	0.000	0.000	0.000
111	A	122	TYR	0	0.003	-0.002	41.052	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	123	LYS	1	0.932	0.965	41.074	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	124	VAL	0	-0.007	-0.003	34.602	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	125	ILE	0	-0.023	-0.038	37.388	0.001	0.001	0.000	0.000	0.000	0.000
115	A	126	PRO	0	0.025	0.030	33.048	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	127	SER	0	-0.074	-0.053	33.167	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	128	VAL	0	0.026	0.001	30.619	0.003	0.003	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.869	-0.927	28.230	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	130	MET	0	-0.048	-0.028	29.286	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	SER	0	-0.047	-0.020	27.471	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	132	VAL	0	0.035	0.022	28.273	0.000	0.000	0.000	0.000	0.000	0.000
122	A	133	ILE	0	-0.059	-0.028	22.414	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.854	0.931	25.848	0.180	0.180	0.000	0.000	0.000	0.000
124	A	135	HIS	0	0.010	0.010	17.870	0.005	0.005	0.000	0.000	0.000	0.000
125	A	136	ASP	-1	-0.825	-0.913	21.800	-0.310	-0.310	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.980	-1.008	24.022	-0.176	-0.176	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.799	-0.875	25.255	-0.156	-0.156	0.000	0.000	0.000	0.000
128	A	139	PHE	0	-0.039	-0.042	26.549	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	140	TYR	0	-0.018	-0.010	23.536	0.005	0.005	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.030	0.020	26.403	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	142	VAL	0	-0.051	-0.028	23.690	0.000	0.000	0.000	0.000	0.000	0.000
132	A	143	ILE	0	0.050	0.023	25.757	0.008	0.008	0.000	0.000	0.000	0.000
133	A	144	HIS	0	-0.018	-0.006	24.923	0.006	0.006	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.024	0.030	26.528	0.002	0.002	0.000	0.000	0.000	0.000
135	A	146	ILE	0	-0.021	0.018	27.554	0.005	0.005	0.000	0.000	0.000	0.000
136	A	147	HIS	0	-0.031	-0.057	28.737	0.009	0.009	0.000	0.000	0.000	0.000
137	A	148	GLN	0	0.023	0.038	33.032	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	149	ILE	0	0.006	0.007	34.607	0.004	0.004	0.000	0.000	0.000	0.000
139	A	150	GLN	0	0.017	0.003	38.302	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	151	SER	0	0.026	0.016	42.031	0.004	0.004	0.000	0.000	0.000	0.000
141	A	152	MET	0	-0.083	-0.058	44.484	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.892	0.945	47.652	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	154	THR	0	0.029	0.020	49.228	0.000	0.000	0.000	0.000	0.000	0.000
144	A	155	LEU	0	0.041	-0.001	48.591	0.001	0.001	0.000	0.000	0.000	0.000
145	A	156	TRP	0	-0.040	-0.023	50.869	0.001	0.001	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.834	-0.914	53.438	0.013	0.013	0.000	0.000	0.000	0.000
147	A	158	LEU	0	-0.110	-0.053	47.217	0.001	0.001	0.000	0.000	0.000	0.000
148	A	159	VAL	0	-0.032	-0.005	50.914	0.001	0.001	0.000	0.000	0.000	0.000
149	A	160	ASN	0	-0.035	-0.018	53.159	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	LYS	1	0.799	0.878	56.384	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.785	-0.881	57.019	0.012	0.012	0.000	0.000	0.000	0.000
152	A	163	PRO	0	-0.041	-0.040	56.540	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.784	0.880	55.108	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.801	-0.888	52.651	0.021	0.021	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.037	-0.017	51.937	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	GLU	-1	-0.913	-0.976	51.149	0.005	0.005	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.810	-0.889	50.468	0.016	0.016	0.000	0.000	0.000	0.000
158	A	169	PHE	0	0.002	0.008	45.235	0.001	0.001	0.000	0.000	0.000	0.000
159	A	170	LEU	0	-0.051	-0.047	46.333	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	MET	0	-0.005	0.007	45.843	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	172	THR	0	-0.017	-0.002	43.969	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	HIS	1	0.857	0.932	41.003	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.908	0.978	41.592	0.003	0.003	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.884	-0.951	37.614	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	176	ASN	0	0.015	0.018	34.710	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.057	-0.004	38.220	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	MET	0	-0.016	-0.007	38.169	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	179	LEU	0	0.021	0.006	42.660	0.003	0.003	0.000	0.000	0.000	0.000
169	A	180	LYS	1	0.863	0.935	42.078	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.747	-0.863	46.600	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.033	-0.024	48.534	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.040	0.032	50.836	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.018	0.012	51.765	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	PRO	0	0.018	0.020	51.754	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	LEU	0	0.014	0.005	49.155	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.809	0.913	46.578	0.001	0.001	0.000	0.000	0.000	0.000
177	A	188	THR	0	0.009	0.006	46.171	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.007	0.004	41.673	0.002	0.002	0.000	0.000	0.000	0.000
179	A	190	TYR	0	-0.013	-0.025	44.899	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.922	0.963	38.755	0.023	0.023	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.029	0.013	44.542	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	193	CYS	0	-0.060	-0.005	46.434	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	194	PHE	0	0.059	0.011	45.251	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.864	-0.915	48.931	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	196	GLU	-1	-0.856	-0.932	47.655	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	197	TYR	0	-0.037	-0.031	45.559	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	THR	0	-0.009	0.020	47.270	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	LYS	1	0.870	0.926	41.747	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	200	LYS	1	0.962	0.969	47.632	0.003	0.003	0.000	0.000	0.000	0.000
190	A	201	PRO	0	-0.020	0.012	49.759	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	202	LYS	1	0.889	0.933	50.987	0.011	0.011	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.019	-0.007	53.162	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.800	-0.876	56.093	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	205	HIS	0	0.023	-0.004	59.763	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	ASN	0	0.020	0.022	62.385	0.001	0.001	0.000	0.000	0.000	0.000
196	A	207	GLN	0	0.072	0.017	63.915	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.873	-0.927	65.975	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.047	-0.013	60.113	0.000	0.000	0.000	0.000	0.000	0.000
199	A	210	VAL	0	-0.010	-0.006	60.722	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	211	LYS	1	1.004	1.000	62.255	0.000	0.000	0.000	0.000	0.000	0.000
201	A	212	TYR	0	0.027	0.017	61.850	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	TRP	0	0.040	0.010	58.726	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	214	TYR	0	-0.015	-0.013	60.010	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	215	ASN	0	-0.049	-0.033	61.383	0.000	0.000	0.000	0.000	0.000	0.000
205	A	216	TYR	0	0.041	0.025	57.510	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	217	HIS	1	0.750	0.838	54.610	0.004	0.004	0.000	0.000	0.000	0.000
207	A	218	ILE	0	-0.007	0.006	59.733	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	GLU	-1	-0.816	-0.906	62.646	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.920	0.961	57.994	0.012	0.012	0.000	0.000	0.000	0.000
210	A	221	TYR	0	-0.058	-0.042	54.738	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	222	TRP	0	-0.038	-0.020	55.106	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	ASN	0	0.018	0.009	61.850	0.002	0.002	0.000	0.000	0.000	0.000
213	A	224	THR	0	0.073	0.023	64.666	0.000	0.000	0.000	0.000	0.000	0.000
214	A	225	PRO	0	0.050	0.026	66.223	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.906	-0.946	64.915	0.002	0.002	0.000	0.000	0.000	0.000
216	A	227	ALA	0	-0.002	-0.001	61.498	0.001	0.001	0.000	0.000	0.000	0.000
217	A	228	LYS	1	0.833	0.920	62.327	0.003	0.003	0.000	0.000	0.000	0.000
218	A	229	LEU	0	0.009	0.009	64.483	0.001	0.001	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.879	-0.929	57.512	0.005	0.005	0.000	0.000	0.000	0.000
220	A	231	PHE	0	0.013	0.006	58.179	0.001	0.001	0.000	0.000	0.000	0.000
221	A	232	TYR	0	-0.003	-0.015	60.568	0.001	0.001	0.000	0.000	0.000	0.000
222	A	233	ARG	1	0.924	0.973	61.530	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	234	LYS	1	0.817	0.911	54.200	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	235	PHE	0	-0.020	-0.017	54.090	0.001	0.001	0.000	0.000	0.000	0.000
225	A	236	GLY	0	0.058	0.056	58.945	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	GLN	0	-0.025	-0.016	62.519	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	238	VAL	0	-0.013	0.006	62.909	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	ASP	-1	-0.806	-0.884	61.386	0.008	0.008	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.001	-0.018	62.563	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.970	0.990	63.218	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	242	GLN	0	-0.040	-0.027	57.975	0.000	0.000	0.000	0.000	0.000	0.000
232	A	243	PRO	0	0.010	0.015	56.668	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	244	ALA	0	-0.030	-0.028	57.282	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	ILE	0	0.006	-0.017	50.646	0.000	0.000	0.000	0.000	0.000	0.000
235	A	246	LEU	0	0.029	0.032	52.981	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	247	ALA	0	0.024	-0.020	48.654	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	LYN	0	0.010	0.007	45.441	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	249	PHE	0	0.013	0.005	45.806	0.001	0.001	0.000	0.000	0.000	0.000
239	A	250	ALA	0	0.003	0.011	41.226	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	251	SER	0	0.003	-0.003	40.603	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.795	0.890	41.531	0.032	0.032	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.070	0.044	37.289	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	LYS	1	0.858	0.915	39.816	0.058	0.058	0.000	0.000	0.000	0.000
244	A	255	LYS	1	1.001	1.005	43.341	0.037	0.037	0.000	0.000	0.000	0.000
245	A	256	ASN	0	-0.041	-0.026	46.231	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.963	1.018	42.232	0.031	0.031	0.000	0.000	0.000	0.000
247	A	258	ASN	0	0.015	0.001	48.143	0.000	0.000	0.000	0.000	0.000	0.000
248	A	259	TYR	0	0.077	-0.022	50.154	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	260	LYS	1	0.923	0.976	51.046	0.018	0.018	0.000	0.000	0.000	0.000
250	A	261	ILE	0	-0.024	0.002	50.241	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	TYR	0	0.017	-0.012	53.224	0.000	0.000	0.000	0.000	0.000	0.000
252	A	263	LEU	0	-0.062	-0.030	49.632	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	LEU	0	0.060	0.034	54.108	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	PRO	0	0.040	0.030	52.944	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	GLN	0	0.006	-0.008	53.584	0.001	0.001	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.062	-0.039	54.613	0.001	0.001	0.000	0.000	0.000	0.000
257	A	268	VAL	0	-0.038	-0.011	49.502	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	VAL	0	0.010	0.019	45.933	0.002	0.002	0.000	0.000	0.000	0.000
259	A	270	PRO	0	0.031	0.022	44.015	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	271	THR	0	-0.095	-0.065	39.849	0.001	0.001	0.000	0.000	0.000	0.000
261	A	272	TYR	0	0.048	0.023	37.033	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	273	ASN	0	0.005	0.009	33.302	0.002	0.002	0.000	0.000	0.000	0.000
263	A	274	ALA	0	0.045	0.005	31.970	0.001	0.001	0.000	0.000	0.000	0.000
264	A	275	GLU	-1	-0.806	-0.903	27.428	0.019	0.019	0.000	0.000	0.000	0.000
265	A	276	GLN	0	-0.121	-0.059	28.702	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	277	LEU	0	-0.048	-0.010	31.235	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	278	GLU	-1	-0.853	-0.923	30.201	0.025	0.025	0.000	0.000	0.000	0.000
268	A	279	SER	0	-0.040	-0.036	28.284	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	280	ASP	-1	-0.847	-0.911	30.456	0.055	0.055	0.000	0.000	0.000	0.000
270	A	281	VAL	0	-0.024	0.001	33.792	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	282	ALA	0	-0.045	-0.038	34.921	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.863	0.915	33.603	-0.069	-0.069	0.000	0.000	0.000	0.000
273	A	284	GLU	-1	-0.763	-0.873	33.248	0.071	0.071	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.031	-0.017	34.465	0.001	0.001	0.000	0.000	0.000	0.000
275	A	286	LEU	0	0.030	0.019	28.552	0.002	0.002	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.899	-0.945	29.653	0.098	0.098	0.000	0.000	0.000	0.000
277	A	288	TYR	0	-0.060	-0.044	29.644	0.004	0.004	0.000	0.000	0.000	0.000
278	A	289	THR	0	-0.026	-0.008	30.174	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	290	LYS	1	0.901	0.957	23.181	-0.095	-0.095	0.000	0.000	0.000	0.000
280	A	291	LEU	0	-0.021	0.002	25.314	0.007	0.007	0.000	0.000	0.000	0.000
281	A	292	MET	0	-0.008	0.001	20.143	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	293	PRO	0	-0.011	-0.016	17.505	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	294	GLU	-1	-0.842	-0.935	19.886	0.139	0.139	0.000	0.000	0.000	0.000
284	A	295	GLU	-1	-0.762	-0.865	22.121	0.098	0.098	0.000	0.000	0.000	0.000
285	A	296	ARG	1	0.800	0.895	22.412	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	297	LYS	1	0.889	0.940	20.460	-0.090	-0.090	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.888	-0.936	23.576	0.071	0.071	0.000	0.000	0.000	0.000
288	A	299	LEU	0	-0.035	-0.026	26.811	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	300	LEU	0	-0.038	-0.030	24.189	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.811	-0.887	24.398	0.034	0.034	0.000	0.000	0.000	0.000
291	A	302	ASN	0	-0.040	-0.019	28.495	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	303	ILE	0	-0.049	-0.030	30.422	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	304	LEU	0	-0.017	-0.018	27.412	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	305	ALA	0	-0.023	-0.001	31.798	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	306	GLU	-1	-0.863	-0.927	34.019	0.009	0.009	0.000	0.000	0.000	0.000
296	A	307	VAL	0	-0.066	-0.028	34.264	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	308	ASP	-1	-0.919	-0.946	36.600	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	309	SER	0	-0.008	-0.019	37.002	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.787	-0.869	35.846	-0.049	-0.049	0.000	0.000	0.000	0.000
300	A	311	ILE	0	-0.046	-0.017	35.266	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	312	ILE	0	-0.025	-0.016	30.750	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	313	ASP	-1	-0.896	-0.947	28.083	-0.077	-0.077	0.000	0.000	0.000	0.000
303	A	314	LYS	1	1.002	0.989	29.860	0.026	0.026	0.000	0.000	0.000	0.000
304	A	315	SER	0	-0.013	-0.004	25.250	0.012	0.012	0.000	0.000	0.000	0.000
305	A	316	LEU	0	-0.032	-0.017	22.145	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	317	SER	0	-0.017	-0.013	20.783	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	318	GLU	-1	-0.921	-0.963	16.701	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	319	ILE	0	-0.043	-0.028	13.492	-0.032	-0.032	0.000	0.000	0.000	0.000
309	A	320	GLU	-1	-0.814	-0.902	10.054	-0.989	-0.989	0.000	0.000	0.000	0.000
310	A	321	VAL	0	-0.067	-0.040	7.631	-0.082	-0.082	0.000	0.000	0.000	0.000
311	A	322	GLU	-1	-0.752	-0.858	4.999	-4.477	-4.477	0.000	0.000	0.000	0.000
312	A	323	LYS	1	0.912	0.962	2.321	-6.592	-4.492	0.625	-1.030	-1.695	0.005
313	A	324	ILE	0	-0.003	-0.003	2.849	-4.003	-2.518	0.868	-1.051	-1.302	-0.009
314	A	325	ALA	0	0.030	0.009	3.267	0.288	1.663	0.361	-0.589	-1.148	0.003
315	A	326	GLN	0	0.000	-0.021	4.098	-1.606	-1.352	0.031	-0.116	-0.169	0.002
316	A	327	GLU	-1	-0.802	-0.896	6.025	0.085	0.085	0.000	0.000	0.000	0.000
317	A	328	LEU	0	0.020	0.014	5.993	-0.253	-0.253	0.000	0.000	0.000	0.000
318	A	329	GLU	-1	-0.802	-0.880	8.724	0.635	0.635	0.000	0.000	0.000	0.000
319	A	330	ASN	0	-0.085	-0.051	10.567	-0.143	-0.143	0.000	0.000	0.000	0.000
320	A	331	LYS	1	0.903	0.955	11.197	-0.229	-0.229	0.000	0.000	0.000	0.000
321	A	332	ILE	0	-0.004	0.032	15.032	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	333	ARG	1	0.946	0.973	17.833	-0.121	-0.121	0.000	0.000	0.000	0.000
323	A	334	VAL	0	0.016	0.006	20.478	-0.028	-0.028	0.000	0.000	0.000	0.000
324	A	335	ARG	1	0.867	0.927	23.833	-0.063	-0.063	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.779	-0.889	26.488	0.123	0.123	0.000	0.000	0.000	0.000
326	A	337	ASP	-1	-0.830	-0.917	29.723	0.089	0.089	0.000	0.000	0.000	0.000
327	A	338	LYS	1	0.763	0.884	31.068	-0.105	-0.105	0.000	0.000	0.000	0.000
328	A	339	GLY	0	0.044	0.018	29.347	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	340	ASN	0	-0.070	-0.016	25.821	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	341	SER	0	-0.002	-0.012	21.999	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	342	VAL	0	-0.011	-0.005	19.911	0.017	0.017	0.000	0.000	0.000	0.000
332	A	343	PRO	0	0.017	0.010	15.690	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	344	ILE	0	0.000	-0.011	18.205	0.014	0.014	0.000	0.000	0.000	0.000
334	A	345	SER	0	-0.036	-0.027	15.430	0.075	0.075	0.000	0.000	0.000	0.000
335	A	346	GLN	0	-0.028	0.015	17.814	0.021	0.021	0.000	0.000	0.000	0.000
336	A	355	LEU	0	0.048	0.017	28.846	0.003	0.003	0.000	0.000	0.000	0.000
337	A	356	LEU	0	-0.047	-0.020	31.827	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	357	TRP	0	0.113	0.046	33.755	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	358	THR	0	0.032	0.008	35.072	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	359	ASN	0	-0.045	-0.018	31.082	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	360	TYR	0	0.055	0.028	35.106	0.003	0.003	0.000	0.000	0.000	0.000
342	A	361	SER	0	-0.053	-0.011	37.907	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	362	ARG	1	0.857	0.892	36.996	-0.092	-0.092	0.000	0.000	0.000	0.000
344	A	363	LYS	1	1.003	1.003	37.023	-0.093	-0.093	0.000	0.000	0.000	0.000
345	A	364	TYR	0	-0.035	-0.033	32.824	0.009	0.009	0.000	0.000	0.000	0.000
346	A	365	PRO	0	-0.037	-0.004	29.370	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	366	VAL	0	0.037	0.008	31.570	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	367	ILE	0	-0.018	-0.012	27.116	0.009	0.009	0.000	0.000	0.000	0.000
349	A	368	LEU	0	0.007	0.004	29.803	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	369	PRO	0	-0.003	-0.004	29.646	0.004	0.004	0.000	0.000	0.000	0.000
351	A	370	TYR	0	-0.039	-0.009	24.600	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	371	GLU	-1	-0.767	-0.875	30.083	0.006	0.006	0.000	0.000	0.000	0.000
353	A	372	VAL	0	-0.021	-0.010	32.514	0.006	0.006	0.000	0.000	0.000	0.000
354	A	373	PRO	0	0.017	0.026	34.593	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	374	GLU	-1	-0.801	-0.894	37.324	0.010	0.010	0.000	0.000	0.000	0.000
356	A	375	LYS	1	0.813	0.901	40.474	-0.017	-0.017	0.000	0.000	0.000	0.000
357	A	376	PHE	0	-0.023	-0.032	37.665	0.000	0.000	0.000	0.000	0.000	0.000
358	A	377	ARG	1	0.835	0.918	39.199	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.935	0.977	44.134	-0.013	-0.013	0.000	0.000	0.000	0.000
360	A	379	ILE	0	-0.007	-0.004	43.481	0.000	0.000	0.000	0.000	0.000	0.000
361	A	380	ARG	1	0.968	0.985	47.233	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	381	GLU	-1	-0.821	-0.894	48.493	0.030	0.030	0.000	0.000	0.000	0.000
363	A	382	ILE	0	0.010	-0.008	42.736	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	383	PRO	0	-0.015	0.006	46.363	0.003	0.003	0.000	0.000	0.000	0.000
365	A	384	MET	0	0.007	0.018	41.400	0.000	0.000	0.000	0.000	0.000	0.000
366	A	385	PHE	0	0.009	-0.008	45.009	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	386	ILE	0	-0.010	0.002	43.112	0.003	0.003	0.000	0.000	0.000	0.000
368	A	387	ILE	0	0.004	-0.008	44.176	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	388	LEU	0	-0.014	-0.024	44.157	0.004	0.004	0.000	0.000	0.000	0.000
370	A	389	ASP	-1	-0.724	-0.866	44.496	0.048	0.048	0.000	0.000	0.000	0.000
371	A	390	SER	0	0.001	-0.019	46.300	0.002	0.002	0.000	0.000	0.000	0.000
372	A	391	GLY	0	-0.019	-0.004	47.712	0.000	0.000	0.000	0.000	0.000	0.000
373	A	392	LEU	0	-0.080	-0.041	41.997	0.003	0.003	0.000	0.000	0.000	0.000
374	A	393	LEU	0	0.050	0.036	45.136	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	394	ALA	0	0.090	0.032	46.457	0.002	0.002	0.000	0.000	0.000	0.000
376	A	395	ASP	-1	-0.878	-0.943	44.119	0.076	0.076	0.000	0.000	0.000	0.000
377	A	396	ILE	0	-0.021	-0.011	40.653	0.004	0.004	0.000	0.000	0.000	0.000
378	A	397	GLN	0	-0.007	-0.016	42.724	0.001	0.001	0.000	0.000	0.000	0.000
379	A	398	ASN	0	-0.015	-0.023	44.741	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	399	PHE	0	-0.028	-0.004	36.062	0.001	0.001	0.000	0.000	0.000	0.000
381	A	400	ALA	0	0.045	0.018	39.848	0.002	0.002	0.000	0.000	0.000	0.000
382	A	401	THR	0	-0.008	0.017	40.837	0.000	0.000	0.000	0.000	0.000	0.000
383	A	402	ASN	0	-0.011	-0.014	42.444	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	403	GLU	-1	-0.754	-0.847	35.432	0.114	0.114	0.000	0.000	0.000	0.000
385	A	404	PHE	0	0.001	-0.022	37.293	0.002	0.002	0.000	0.000	0.000	0.000
386	A	405	ARG	1	0.829	0.886	39.859	-0.059	-0.059	0.000	0.000	0.000	0.000
387	A	406	GLU	-1	-0.873	-0.926	38.177	0.079	0.079	0.000	0.000	0.000	0.000
388	A	407	LEU	0	-0.013	0.004	34.588	0.001	0.001	0.000	0.000	0.000	0.000
389	A	408	VAL	0	-0.008	-0.018	37.039	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	409	LYS	1	0.848	0.912	39.727	-0.072	-0.072	0.000	0.000	0.000	0.000
391	A	410	SER	0	-0.018	0.008	34.729	0.000	0.000	0.000	0.000	0.000	0.000
392	A	411	MET	0	-0.067	-0.038	35.882	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	412	TYR	0	-0.063	-0.030	37.025	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	413	TYR	0	0.025	0.018	35.221	0.000	0.000	0.000	0.000	0.000	0.000
395	A	443	GLU	-1	-0.841	-0.891	46.829	0.053	0.053	0.000	0.000	0.000	0.000
396	A	444	LYS	1	0.886	0.953	48.895	-0.037	-0.037	0.000	0.000	0.000	0.000
397	A	445	VAL	0	0.012	0.000	48.236	0.001	0.001	0.000	0.000	0.000	0.000
398	A	446	ILE	0	-0.024	-0.002	48.824	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	447	THR	0	0.003	0.006	48.789	0.002	0.002	0.000	0.000	0.000	0.000
400	A	448	GLU	-1	-0.785	-0.884	49.625	0.032	0.032	0.000	0.000	0.000	0.000
401	A	449	ASP	-1	-0.818	-0.897	49.386	0.043	0.043	0.000	0.000	0.000	0.000
402	A	450	LEU	0	0.009	-0.009	44.078	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	451	ASN	0	-0.064	-0.025	46.009	0.001	0.001	0.000	0.000	0.000	0.000
404	A	452	SER	0	-0.032	-0.013	47.753	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	453	ASP	-1	-0.771	-0.898	50.732	0.026	0.026	0.000	0.000	0.000	0.000
406	A	454	LYS	1	0.916	0.944	52.014	-0.024	-0.024	0.000	0.000	0.000	0.000
407	A	455	GLY	0	0.040	0.042	51.790	0.000	0.000	0.000	0.000	0.000	0.000
408	A	456	ILE	0	-0.029	-0.020	47.080	0.000	0.000	0.000	0.000	0.000	0.000
409	A	457	ILE	0	-0.031	-0.018	50.135	0.000	0.000	0.000	0.000	0.000	0.000
410	A	458	GLU	-1	-0.779	-0.882	53.186	0.026	0.026	0.000	0.000	0.000	0.000
411	A	459	VAL	0	-0.037	-0.011	47.630	0.000	0.000	0.000	0.000	0.000	0.000
412	A	460	VAL	0	-0.024	-0.020	48.833	0.000	0.000	0.000	0.000	0.000	0.000
413	A	461	GLU	-1	-0.877	-0.927	51.111	0.020	0.020	0.000	0.000	0.000	0.000
414	A	462	GLN	0	-0.043	-0.034	53.070	0.001	0.001	0.000	0.000	0.000	0.000
415	A	463	VAL	0	-0.053	-0.037	48.109	0.000	0.000	0.000	0.000	0.000	0.000
416	A	464	SER	0	-0.047	-0.033	51.427	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	465	SER	0	-0.014	-0.004	53.171	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	466	PHE	0	-0.024	-0.018	52.732	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	467	MET	0	-0.010	0.015	47.862	0.001	0.001	0.000	0.000	0.000	0.000
420	A	468	LYS	1	0.904	0.957	52.175	-0.022	-0.022	0.000	0.000	0.000	0.000
421	A	469	GLY	0	-0.012	-0.007	54.813	0.001	0.001	0.000	0.000	0.000	0.000
422	A	470	LYS	1	0.805	0.903	50.091	-0.026	-0.026	0.000	0.000	0.000	0.000
423	A	471	GLU	-1	-0.882	-0.935	46.568	0.016	0.016	0.000	0.000	0.000	0.000
424	A	472	LEU	0	-0.037	-0.036	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	473	GLY	0	0.051	0.039	44.890	0.001	0.001	0.000	0.000	0.000	0.000
426	A	474	LEU	0	-0.018	-0.014	39.067	0.000	0.000	0.000	0.000	0.000	0.000
427	A	475	ALA	0	0.003	0.004	41.708	0.000	0.000	0.000	0.000	0.000	0.000
428	A	476	PHE	0	-0.013	-0.008	37.089	0.002	0.002	0.000	0.000	0.000	0.000
429	A	477	ILE	0	0.011	0.003	39.764	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	478	ALA	0	0.012	0.024	39.345	0.005	0.005	0.000	0.000	0.000	0.000
431	A	479	ALA	0	0.025	-0.007	39.886	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	480	ARG	1	0.836	0.914	39.915	-0.044	-0.044	0.000	0.000	0.000	0.000
433	A	481	ASN	0	-0.006	-0.033	36.812	0.000	0.000	0.000	0.000	0.000	0.000
434	A	482	LYS	1	0.925	0.954	38.920	-0.055	-0.055	0.000	0.000	0.000	0.000
435	A	483	LEU	0	0.011	0.045	41.326	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	484	SER	0	0.049	0.027	40.451	0.002	0.002	0.000	0.000	0.000	0.000
437	A	485	SER	0	0.048	-0.014	37.163	0.000	0.000	0.000	0.000	0.000	0.000
438	A	486	GLU	-1	-0.938	-0.967	39.332	0.021	0.021	0.000	0.000	0.000	0.000
439	A	487	LYS	1	0.927	0.959	42.413	-0.031	-0.031	0.000	0.000	0.000	0.000
440	A	488	PHE	0	0.026	0.020	38.669	0.001	0.001	0.000	0.000	0.000	0.000
441	A	489	GLU	-1	-0.816	-0.907	38.660	0.025	0.025	0.000	0.000	0.000	0.000
442	A	490	GLU	-1	-0.821	-0.875	40.777	0.018	0.018	0.000	0.000	0.000	0.000
443	A	491	ILE	0	0.001	0.002	43.145	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	492	LYS	1	0.841	0.921	37.014	-0.037	-0.037	0.000	0.000	0.000	0.000
445	A	493	ARG	1	0.895	0.961	41.960	-0.017	-0.017	0.000	0.000	0.000	0.000
446	A	494	ARG	1	0.833	0.882	43.348	-0.023	-0.023	0.000	0.000	0.000	0.000
447	A	495	LEU	0	0.016	0.015	43.705	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	496	PHE	0	0.039	0.027	41.128	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	497	ASN	0	-0.019	-0.014	44.140	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	498	LEU	0	-0.003	0.011	47.291	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	499	ASN	0	-0.048	-0.013	45.189	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	500	VAL	0	0.009	0.007	43.794	0.002	0.002	0.000	0.000	0.000	0.000
453	A	501	ILE	0	0.004	0.014	37.742	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	502	SER	0	0.033	0.005	39.405	0.003	0.003	0.000	0.000	0.000	0.000
455	A	503	GLN	0	0.006	0.007	32.482	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	504	VAL	0	-0.012	-0.003	35.972	0.000	0.000	0.000	0.000	0.000	0.000
457	A	505	VAL	0	-0.002	0.004	34.018	0.006	0.006	0.000	0.000	0.000	0.000
458	A	506	ASN	0	0.035	0.018	33.288	0.001	0.001	0.000	0.000	0.000	0.000
459	A	507	GLU	-1	-0.777	-0.904	36.168	0.080	0.080	0.000	0.000	0.000	0.000
460	A	508	ASP	-1	-0.879	-0.922	31.794	0.125	0.125	0.000	0.000	0.000	0.000
461	A	509	THR	0	-0.030	-0.020	31.219	0.011	0.011	0.000	0.000	0.000	0.000
462	A	510	LEU	0	-0.001	-0.001	33.032	0.006	0.006	0.000	0.000	0.000	0.000
463	A	511	LYS	1	0.846	0.916	36.103	-0.084	-0.084	0.000	0.000	0.000	0.000
464	A	512	ASN	0	-0.048	-0.029	31.772	0.002	0.002	0.000	0.000	0.000	0.000
465	A	513	LYS	1	0.856	0.939	28.078	-0.133	-0.133	0.000	0.000	0.000	0.000
466	A	514	ARG	1	0.874	0.934	31.024	-0.103	-0.103	0.000	0.000	0.000	0.000
467	A	515	ASP	-1	-0.817	-0.896	31.037	0.174	0.174	0.000	0.000	0.000	0.000
468	A	516	LYS	1	0.959	0.963	26.572	-0.240	-0.240	0.000	0.000	0.000	0.000
469	A	517	TYR	0	-0.023	-0.009	29.712	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	518	ASP	-1	-0.733	-0.833	34.551	0.101	0.101	0.000	0.000	0.000	0.000
471	A	519	ARG	1	1.013	1.007	36.194	-0.108	-0.108	0.000	0.000	0.000	0.000
472	A	520	ASN	0	-0.092	-0.040	37.563	-0.006	-0.006	0.000	0.000	0.000	0.000
473	A	521	ARG	1	0.818	0.908	33.258	-0.138	-0.138	0.000	0.000	0.000	0.000
474	A	522	LEU	0	-0.042	-0.005	31.848	0.006	0.006	0.000	0.000	0.000	0.000
475	A	523	ASP	-1	-0.835	-0.926	26.797	0.212	0.212	0.000	0.000	0.000	0.000
476	A	524	LEU	0	0.053	0.023	26.277	-0.008	-0.008	0.000	0.000	0.000	0.000
477	A	525	PHE	0	0.005	0.001	20.738	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	526	VAL	0	0.018	0.003	25.282	-0.007	-0.007	0.000	0.000	0.000	0.000
479	A	527	ARG	1	0.800	0.885	27.921	-0.127	-0.127	0.000	0.000	0.000	0.000
480	A	528	HIS	0	-0.020	-0.014	25.640	-0.011	-0.011	0.000	0.000	0.000	0.000
481	A	529	ASN	0	-0.035	-0.029	23.139	-0.013	-0.013	0.000	0.000	0.000	0.000
482	A	530	LEU	0	-0.022	-0.002	26.861	-0.013	-0.013	0.000	0.000	0.000	0.000
483	A	531	LEU	0	0.026	0.016	30.041	-0.010	-0.010	0.000	0.000	0.000	0.000
484	A	532	PHE	0	0.006	-0.016	23.220	-0.005	-0.005	0.000	0.000	0.000	0.000
485	A	533	GLN	0	-0.014	0.007	27.899	-0.018	-0.018	0.000	0.000	0.000	0.000
486	A	534	VAL	0	0.005	0.010	30.095	-0.010	-0.010	0.000	0.000	0.000	0.000
487	A	535	LEU	0	0.048	0.012	30.947	-0.008	-0.008	0.000	0.000	0.000	0.000
488	A	536	SER	0	-0.056	-0.023	28.865	-0.009	-0.009	0.000	0.000	0.000	0.000
489	A	537	LYS	1	0.825	0.909	30.769	-0.068	-0.068	0.000	0.000	0.000	0.000
490	A	538	LEU	0	-0.029	-0.016	33.972	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	539	GLY	0	0.052	0.033	32.569	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	540	VAL	0	-0.014	-0.008	31.540	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	541	LYS	1	0.863	0.958	28.249	-0.014	-0.014	0.000	0.000	0.000	0.000
494	A	542	TYR	0	0.004	-0.011	25.003	0.006	0.006	0.000	0.000	0.000	0.000
495	A	543	TYR	0	-0.011	-0.006	22.201	0.014	0.014	0.000	0.000	0.000	0.000
496	A	544	VAL	0	0.005	0.024	21.828	-0.018	-0.018	0.000	0.000	0.000	0.000
497	A	545	LEU	0	-0.011	-0.003	16.541	0.030	0.030	0.000	0.000	0.000	0.000
498	A	546	ASP	-1	-0.944	-0.961	15.363	0.094	0.094	0.000	0.000	0.000	0.000
499	A	547	TYR	0	-0.031	-0.071	13.207	-0.008	-0.008	0.000	0.000	0.000	0.000
500	A	548	ARG	1	0.914	0.957	17.210	0.058	0.058	0.000	0.000	0.000	0.000
501	A	549	PHE	0	-0.032	0.009	17.166	-0.026	-0.026	0.000	0.000	0.000	0.000
502	A	550	ASN	0	-0.006	-0.005	19.263	0.005	0.005	0.000	0.000	0.000	0.000
503	A	551	TYR	0	-0.013	-0.029	19.310	-0.013	-0.013	0.000	0.000	0.000	0.000
504	A	552	ASP	-1	-0.798	-0.890	23.916	-0.088	-0.088	0.000	0.000	0.000	0.000
505	A	553	TYR	0	-0.004	-0.031	26.610	0.013	0.013	0.000	0.000	0.000	0.000
506	A	554	ILE	0	-0.043	-0.010	21.470	-0.014	-0.014	0.000	0.000	0.000	0.000
507	A	555	ILE	0	-0.012	-0.024	24.829	0.015	0.015	0.000	0.000	0.000	0.000
508	A	556	GLY	0	-0.013	0.006	26.756	-0.012	-0.012	0.000	0.000	0.000	0.000
509	A	557	ILE	0	-0.010	-0.004	27.502	0.009	0.009	0.000	0.000	0.000	0.000
510	A	558	ASP	-1	-0.896	-0.947	29.966	-0.036	-0.036	0.000	0.000	0.000	0.000
511	A	559	VAL	0	-0.006	0.002	32.492	0.002	0.002	0.000	0.000	0.000	0.000
512	A	560	ALA	0	-0.008	-0.015	35.544	0.000	0.000	0.000	0.000	0.000	0.000
513	A	561	PRO	0	0.014	0.010	38.091	0.003	0.003	0.000	0.000	0.000	0.000
514	A	562	MET	0	-0.063	-0.015	38.277	0.004	0.004	0.000	0.000	0.000	0.000
515	A	563	LYS	1	0.877	0.968	43.775	0.017	0.017	0.000	0.000	0.000	0.000
516	A	564	ARG	1	0.778	0.857	43.695	0.003	0.003	0.000	0.000	0.000	0.000
517	A	565	SER	0	0.007	-0.019	48.100	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	566	GLU	-1	-0.870	-0.889	50.296	-0.015	-0.015	0.000	0.000	0.000	0.000
519	A	567	GLY	0	0.073	0.014	47.484	0.000	0.000	0.000	0.000	0.000	0.000
520	A	568	TYR	0	-0.062	-0.047	45.958	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	569	ILE	0	0.008	0.017	40.628	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	570	GLY	0	0.077	0.030	40.979	0.001	0.001	0.000	0.000	0.000	0.000
523	A	571	GLY	0	-0.011	-0.022	37.049	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	572	SER	0	-0.076	-0.033	33.699	0.002	0.002	0.000	0.000	0.000	0.000
525	A	573	ALA	0	0.087	0.025	32.010	-0.007	-0.007	0.000	0.000	0.000	0.000
526	A	574	VAL	0	-0.048	-0.010	28.166	0.007	0.007	0.000	0.000	0.000	0.000
527	A	575	MET	0	0.009	0.020	28.620	-0.010	-0.010	0.000	0.000	0.000	0.000
528	A	576	PHE	0	0.008	-0.007	23.842	0.012	0.012	0.000	0.000	0.000	0.000
529	A	577	ASP	-1	-0.698	-0.853	25.851	-0.029	-0.029	0.000	0.000	0.000	0.000
530	A	578	SER	0	0.014	0.003	23.053	0.007	0.007	0.000	0.000	0.000	0.000
531	A	579	GLN	0	0.001	0.003	21.800	-0.013	-0.013	0.000	0.000	0.000	0.000
532	A	580	GLY	0	0.023	0.016	21.484	0.017	0.017	0.000	0.000	0.000	0.000
533	A	581	TYR	0	-0.115	-0.065	22.322	0.015	0.015	0.000	0.000	0.000	0.000
534	A	582	ILE	0	0.002	0.019	25.861	-0.012	-0.012	0.000	0.000	0.000	0.000
535	A	583	ARG	1	0.716	0.810	28.044	0.007	0.007	0.000	0.000	0.000	0.000
536	A	584	LYS	1	0.854	0.937	31.290	0.016	0.016	0.000	0.000	0.000	0.000
537	A	585	ILE	0	-0.042	-0.009	32.060	-0.003	-0.003	0.000	0.000	0.000	0.000
538	A	586	VAL	0	0.043	0.023	34.234	0.003	0.003	0.000	0.000	0.000	0.000
539	A	587	PRO	0	-0.015	-0.003	36.497	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	588	ILE	0	0.003	-0.006	35.540	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	589	LYS	1	0.816	0.908	39.922	0.019	0.019	0.000	0.000	0.000	0.000
542	A	590	ILE	0	-0.008	0.000	41.983	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	591	GLY	0	-0.006	0.001	44.906	0.003	0.003	0.000	0.000	0.000	0.000
544	A	592	GLU	-1	-0.933	-0.985	47.320	-0.021	-0.021	0.000	0.000	0.000	0.000
545	A	593	GLN	0	0.009	-0.002	43.633	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	594	ARG	1	0.960	0.982	47.981	0.034	0.034	0.000	0.000	0.000	0.000
547	A	595	GLY	0	0.036	0.021	48.136	0.001	0.001	0.000	0.000	0.000	0.000
548	A	596	GLU	-1	-0.943	-0.965	46.112	-0.031	-0.031	0.000	0.000	0.000	0.000
549	A	597	SER	0	-0.063	-0.063	41.855	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	598	VAL	0	-0.013	0.013	39.670	0.001	0.001	0.000	0.000	0.000	0.000
551	A	599	ASP	-1	-0.813	-0.894	40.929	-0.057	-0.057	0.000	0.000	0.000	0.000
552	A	600	MET	0	-0.017	-0.025	35.184	0.002	0.002	0.000	0.000	0.000	0.000
553	A	601	ASN	0	-0.012	-0.019	38.472	-0.006	-0.006	0.000	0.000	0.000	0.000
554	A	602	GLU	-1	-0.863	-0.920	40.665	-0.037	-0.037	0.000	0.000	0.000	0.000
555	A	603	PHE	0	-0.014	-0.005	34.570	0.001	0.001	0.000	0.000	0.000	0.000
556	A	604	PHE	0	0.017	-0.007	32.426	0.001	0.001	0.000	0.000	0.000	0.000
557	A	605	LYS	1	0.906	0.958	37.346	0.046	0.046	0.000	0.000	0.000	0.000
558	A	606	GLU	-1	-0.821	-0.919	40.369	-0.030	-0.030	0.000	0.000	0.000	0.000
559	A	607	MET	0	-0.056	-0.018	32.593	0.002	0.002	0.000	0.000	0.000	0.000
560	A	608	VAL	0	-0.032	-0.013	35.991	0.002	0.002	0.000	0.000	0.000	0.000
561	A	609	ASP	-1	-0.808	-0.890	37.835	-0.040	-0.040	0.000	0.000	0.000	0.000
562	A	610	LYS	1	0.837	0.900	38.978	0.022	0.022	0.000	0.000	0.000	0.000
563	A	611	PHE	0	0.019	-0.015	32.665	0.003	0.003	0.000	0.000	0.000	0.000
564	A	612	LYS	1	0.830	0.915	37.639	0.040	0.040	0.000	0.000	0.000	0.000
565	A	613	GLU	-1	-0.895	-0.922	40.189	-0.018	-0.018	0.000	0.000	0.000	0.000
566	A	614	PHE	0	-0.040	-0.030	37.238	0.004	0.004	0.000	0.000	0.000	0.000
567	A	615	ASN	0	-0.090	-0.048	38.616	0.002	0.002	0.000	0.000	0.000	0.000
568	A	616	ILE	0	-0.024	-0.021	33.253	0.000	0.000	0.000	0.000	0.000	0.000
569	A	617	LYS	1	0.844	0.926	36.666	0.048	0.048	0.000	0.000	0.000	0.000
570	A	618	LEU	0	0.010	-0.007	31.953	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	619	ASP	-1	-0.813	-0.917	34.153	-0.062	-0.062	0.000	0.000	0.000	0.000
572	A	620	ASN	0	0.023	0.013	35.430	0.005	0.005	0.000	0.000	0.000	0.000
573	A	621	LYS	1	0.821	0.951	30.801	0.063	0.063	0.000	0.000	0.000	0.000
574	A	622	LYS	1	0.909	0.962	22.472	0.194	0.194	0.000	0.000	0.000	0.000
575	A	623	ILE	0	-0.007	-0.008	26.530	0.006	0.006	0.000	0.000	0.000	0.000
576	A	624	LEU	0	-0.035	0.006	20.099	-0.012	-0.012	0.000	0.000	0.000	0.000
577	A	625	LEU	0	0.007	0.011	24.482	0.015	0.015	0.000	0.000	0.000	0.000
578	A	626	LEU	0	-0.020	-0.014	21.029	-0.016	-0.016	0.000	0.000	0.000	0.000
579	A	627	ARG	1	0.888	0.918	25.417	0.091	0.091	0.000	0.000	0.000	0.000
580	A	628	ASP	-1	-0.790	-0.885	25.498	-0.064	-0.064	0.000	0.000	0.000	0.000
581	A	629	GLY	0	0.000	0.007	25.348	0.006	0.006	0.000	0.000	0.000	0.000
582	A	630	ARG	1	0.865	0.920	25.991	0.098	0.098	0.000	0.000	0.000	0.000
583	A	631	ILE	0	0.004	0.016	26.342	0.012	0.012	0.000	0.000	0.000	0.000
584	A	632	THR	0	-0.083	-0.079	29.246	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	633	ASN	0	0.035	0.002	32.843	-0.009	-0.009	0.000	0.000	0.000	0.000
586	A	634	ASN	0	0.097	0.047	35.095	-0.005	-0.005	0.000	0.000	0.000	0.000
587	A	635	GLU	-1	-0.751	-0.824	32.295	-0.081	-0.081	0.000	0.000	0.000	0.000
588	A	636	GLU	-1	-0.795	-0.883	31.350	-0.133	-0.133	0.000	0.000	0.000	0.000
589	A	637	GLU	-1	-0.945	-0.995	33.313	-0.081	-0.081	0.000	0.000	0.000	0.000
590	A	638	GLY	0	0.037	0.025	36.878	0.001	0.001	0.000	0.000	0.000	0.000
591	A	639	LEU	0	-0.015	-0.034	30.066	0.001	0.001	0.000	0.000	0.000	0.000
592	A	640	LYS	1	0.811	0.910	34.224	0.104	0.104	0.000	0.000	0.000	0.000
593	A	641	TYR	0	0.001	-0.003	35.818	0.002	0.002	0.000	0.000	0.000	0.000
594	A	642	ILE	0	-0.027	0.005	34.114	0.002	0.002	0.000	0.000	0.000	0.000
595	A	643	SER	0	-0.066	-0.035	33.646	0.000	0.000	0.000	0.000	0.000	0.000
596	A	644	GLU	-1	-0.834	-0.929	35.538	-0.085	-0.085	0.000	0.000	0.000	0.000
597	A	645	MET	0	-0.061	-0.014	38.765	0.004	0.004	0.000	0.000	0.000	0.000
598	A	646	PHE	0	-0.038	-0.034	37.545	0.006	0.006	0.000	0.000	0.000	0.000
599	A	647	ASP	-1	-0.803	-0.890	36.856	-0.082	-0.082	0.000	0.000	0.000	0.000
600	A	648	ILE	0	-0.093	-0.028	31.554	-0.002	-0.002	0.000	0.000	0.000	0.000
601	A	649	GLU	-1	-0.886	-0.940	27.911	-0.169	-0.169	0.000	0.000	0.000	0.000
602	A	650	VAL	0	-0.006	-0.020	28.461	-0.003	-0.003	0.000	0.000	0.000	0.000
603	A	651	VAL	0	0.000	0.012	22.153	-0.012	-0.012	0.000	0.000	0.000	0.000
604	A	652	THR	0	-0.017	-0.020	24.417	0.011	0.011	0.000	0.000	0.000	0.000
605	A	653	MET	0	-0.032	-0.036	18.457	-0.031	-0.031	0.000	0.000	0.000	0.000
606	A	654	ASP	-1	-0.831	-0.911	23.264	-0.146	-0.146	0.000	0.000	0.000	0.000
607	A	655	VAL	0	0.024	0.012	19.979	-0.027	-0.027	0.000	0.000	0.000	0.000
608	A	656	ILE	0	-0.019	-0.018	21.482	0.026	0.026	0.000	0.000	0.000	0.000
609	A	657	LYS	1	0.900	0.938	21.273	0.032	0.032	0.000	0.000	0.000	0.000
610	A	658	ASN	0	-0.044	-0.029	22.731	0.011	0.011	0.000	0.000	0.000	0.000
611	A	659	HIS	0	0.007	-0.014	19.234	-0.010	-0.010	0.000	0.000	0.000	0.000
612	A	660	PRO	0	0.055	0.034	23.801	0.010	0.010	0.000	0.000	0.000	0.000
613	A	661	VAL	0	0.024	0.035	18.404	0.012	0.012	0.000	0.000	0.000	0.000
614	A	662	ARG	1	0.790	0.869	18.575	0.061	0.061	0.000	0.000	0.000	0.000
615	A	663	ALA	0	0.055	0.032	14.035	-0.015	-0.015	0.000	0.000	0.000	0.000
616	A	664	PHE	0	-0.012	-0.019	16.103	0.035	0.035	0.000	0.000	0.000	0.000
617	A	665	ALA	0	0.064	0.037	12.449	0.047	0.047	0.000	0.000	0.000	0.000
618	A	666	ASN	0	0.008	0.008	13.870	-0.056	-0.056	0.000	0.000	0.000	0.000
619	A	667	MET	0	-0.061	-0.040	7.927	0.306	0.306	0.000	0.000	0.000	0.000
620	A	668	LYS	1	0.836	0.935	6.583	-1.315	-1.315	0.000	0.000	0.000	0.000
621	A	669	MET	0	-0.009	0.002	6.736	0.002	0.002	0.000	0.000	0.000	0.000
622	A	670	TYR	0	-0.012	-0.009	5.189	0.624	0.624	0.000	0.000	0.000	0.000
623	A	671	PHE	0	0.034	0.017	9.099	-0.254	-0.254	0.000	0.000	0.000	0.000
624	A	672	ASN	0	0.007	0.000	11.740	0.148	0.148	0.000	0.000	0.000	0.000
625	A	673	LEU	0	0.038	0.009	14.824	0.008	0.008	0.000	0.000	0.000	0.000
626	A	674	GLY	0	0.033	0.025	18.046	0.022	0.022	0.000	0.000	0.000	0.000
627	A	675	GLY	0	-0.031	-0.001	19.616	0.025	0.025	0.000	0.000	0.000	0.000
628	A	676	ALA	0	-0.103	-0.043	18.956	0.004	0.004	0.000	0.000	0.000	0.000
629	A	677	ILE	0	-0.007	-0.009	12.607	-0.048	-0.048	0.000	0.000	0.000	0.000
630	A	678	TYR	0	0.001	0.005	14.330	0.104	0.104	0.000	0.000	0.000	0.000
631	A	679	LEU	0	0.048	0.019	10.267	-0.118	-0.118	0.000	0.000	0.000	0.000
632	A	680	ILE	0	-0.009	0.009	11.203	0.093	0.093	0.000	0.000	0.000	0.000
633	A	681	PRO	0	0.045	0.016	10.766	0.014	0.014	0.000	0.000	0.000	0.000
634	A	682	HIS	0	0.007	-0.007	11.898	0.114	0.114	0.000	0.000	0.000	0.000
635	A	683	LYS	1	0.887	0.966	11.074	-0.715	-0.715	0.000	0.000	0.000	0.000
636	A	684	LEU	0	0.003	-0.010	13.605	0.003	0.003	0.000	0.000	0.000	0.000
637	A	685	LYS	1	0.958	0.964	13.847	-0.460	-0.460	0.000	0.000	0.000	0.000
638	A	686	GLN	0	0.005	0.012	17.641	0.009	0.009	0.000	0.000	0.000	0.000
639	A	687	ALA	0	0.003	0.006	21.402	-0.006	-0.006	0.000	0.000	0.000	0.000
640	A	688	LYS	1	0.925	0.961	21.363	-0.101	-0.101	0.000	0.000	0.000	0.000
641	A	689	GLY	0	-0.025	-0.035	22.397	-0.016	-0.016	0.000	0.000	0.000	0.000
642	A	690	THR	0	0.003	-0.010	18.391	0.027	0.027	0.000	0.000	0.000	0.000
643	A	691	PRO	0	-0.010	-0.008	14.739	-0.015	-0.015	0.000	0.000	0.000	0.000
644	A	692	ILE	0	-0.012	-0.005	17.339	-0.026	-0.026	0.000	0.000	0.000	0.000
645	A	693	PRO	0	-0.009	0.003	15.229	0.006	0.006	0.000	0.000	0.000	0.000
646	A	694	ILE	0	0.010	0.025	15.985	0.019	0.019	0.000	0.000	0.000	0.000
647	A	695	LYS	1	0.902	0.953	16.553	0.151	0.151	0.000	0.000	0.000	0.000
648	A	696	LEU	0	0.009	0.015	14.774	0.028	0.028	0.000	0.000	0.000	0.000
649	A	697	ALA	0	0.011	-0.021	18.641	-0.036	-0.036	0.000	0.000	0.000	0.000
650	A	698	LYS	1	0.939	0.974	21.095	0.187	0.187	0.000	0.000	0.000	0.000
651	A	699	LYS	1	0.919	0.945	18.676	0.359	0.359	0.000	0.000	0.000	0.000
652	A	700	ARG	1	0.828	0.920	22.752	0.159	0.159	0.000	0.000	0.000	0.000
653	A	701	ILE	0	-0.027	-0.006	25.493	0.000	0.000	0.000	0.000	0.000	0.000
654	A	702	ILE	0	-0.017	-0.019	27.099	0.004	0.004	0.000	0.000	0.000	0.000
655	A	703	LYS	1	0.933	0.965	27.644	0.184	0.184	0.000	0.000	0.000	0.000
656	A	704	ASN	0	0.004	0.016	32.707	-0.006	-0.006	0.000	0.000	0.000	0.000
657	A	705	GLY	0	0.043	0.034	35.682	0.003	0.003	0.000	0.000	0.000	0.000
658	A	706	LYS	1	0.864	0.921	34.813	0.101	0.101	0.000	0.000	0.000	0.000
659	A	707	VAL	0	-0.030	-0.012	30.179	-0.007	-0.007	0.000	0.000	0.000	0.000
660	A	708	GLU	-1	-0.844	-0.912	28.528	-0.176	-0.176	0.000	0.000	0.000	0.000
661	A	709	LYS	1	0.923	0.958	26.648	0.156	0.156	0.000	0.000	0.000	0.000
662	A	710	GLN	0	0.024	0.003	22.461	-0.006	-0.006	0.000	0.000	0.000	0.000
663	A	711	SER	0	0.002	0.003	19.280	0.003	0.003	0.000	0.000	0.000	0.000
664	A	712	ILE	0	-0.044	-0.012	14.796	0.001	0.001	0.000	0.000	0.000	0.000
665	A	713	THR	0	-0.008	-0.028	14.266	-0.069	-0.069	0.000	0.000	0.000	0.000
666	A	714	ARG	1	0.883	0.891	5.927	2.763	2.763	0.000	0.000	0.000	0.000
667	A	715	GLN	0	0.045	0.012	10.619	-0.003	-0.003	0.000	0.000	0.000	0.000
668	A	716	ASP	-1	-0.757	-0.819	12.717	-0.327	-0.327	0.000	0.000	0.000	0.000
669	A	717	VAL	0	-0.024	-0.013	9.771	0.078	0.078	0.000	0.000	0.000	0.000
670	A	718	LEU	0	-0.005	0.006	9.166	0.083	0.083	0.000	0.000	0.000	0.000
671	A	719	ASP	-1	-0.776	-0.874	11.176	-0.137	-0.137	0.000	0.000	0.000	0.000
672	A	720	ILE	0	-0.001	-0.007	14.629	0.066	0.066	0.000	0.000	0.000	0.000
673	A	721	PHE	0	-0.032	-0.007	9.935	0.073	0.073	0.000	0.000	0.000	0.000
674	A	722	ILE	0	0.014	0.008	12.408	0.085	0.085	0.000	0.000	0.000	0.000
675	A	723	LEU	0	0.001	-0.003	14.792	0.038	0.038	0.000	0.000	0.000	0.000
676	A	724	THR	0	-0.076	-0.041	15.536	0.010	0.010	0.000	0.000	0.000	0.000
677	A	725	ARG	1	0.704	0.828	11.224	-0.335	-0.335	0.000	0.000	0.000	0.000
678	A	726	LEU	0	-0.008	0.020	17.070	0.023	0.023	0.000	0.000	0.000	0.000
679	A	727	ASN	0	0.020	-0.016	20.552	-0.013	-0.013	0.000	0.000	0.000	0.000
680	A	728	TYR	0	-0.031	-0.040	22.600	-0.002	-0.002	0.000	0.000	0.000	0.000
681	A	729	GLY	0	0.073	0.037	23.989	-0.007	-0.007	0.000	0.000	0.000	0.000
682	A	730	SER	0	-0.024	-0.004	24.586	0.000	0.000	0.000	0.000	0.000	0.000
683	A	731	ILE	0	-0.027	-0.014	23.843	0.013	0.013	0.000	0.000	0.000	0.000
684	A	732	SER	0	-0.044	-0.020	22.664	-0.003	-0.003	0.000	0.000	0.000	0.000
685	A	733	ALA	0	0.037	0.016	18.987	-0.015	-0.015	0.000	0.000	0.000	0.000
686	A	734	ASP	-1	-0.863	-0.928	20.199	0.121	0.121	0.000	0.000	0.000	0.000
687	A	735	MET	0	-0.087	-0.025	21.277	-0.020	-0.020	0.000	0.000	0.000	0.000
688	A	736	ARG	1	0.886	0.950	19.486	0.007	0.007	0.000	0.000	0.000	0.000
689	A	737	LEU	0	-0.006	-0.006	20.025	-0.027	-0.027	0.000	0.000	0.000	0.000
690	A	738	PRO	0	0.045	0.024	19.042	0.018	0.018	0.000	0.000	0.000	0.000
691	A	739	ALA	0	0.050	0.013	20.499	0.001	0.001	0.000	0.000	0.000	0.000
692	A	740	PRO	0	-0.004	0.002	22.209	0.003	0.003	0.000	0.000	0.000	0.000
693	A	741	VAL	0	0.027	0.011	23.838	0.003	0.003	0.000	0.000	0.000	0.000
694	A	742	HIS	0	-0.039	-0.014	24.300	0.008	0.008	0.000	0.000	0.000	0.000
695	A	743	TYR	0	0.061	0.000	24.937	0.007	0.007	0.000	0.000	0.000	0.000
696	A	744	ALA	0	0.043	0.044	28.544	0.003	0.003	0.000	0.000	0.000	0.000
697	A	745	HIS	0	0.017	-0.002	29.533	0.009	0.009	0.000	0.000	0.000	0.000
698	A	746	LYS	1	0.912	0.965	29.637	-0.022	-0.022	0.000	0.000	0.000	0.000
699	A	747	PHE	0	0.035	0.010	32.285	0.003	0.003	0.000	0.000	0.000	0.000
700	A	748	ALA	0	0.035	0.021	34.234	0.001	0.001	0.000	0.000	0.000	0.000
701	A	749	ASN	0	-0.044	-0.051	33.333	0.001	0.001	0.000	0.000	0.000	0.000
702	A	750	ALA	0	0.004	0.008	36.605	0.002	0.002	0.000	0.000	0.000	0.000
703	A	751	ILE	0	-0.021	-0.008	38.274	0.001	0.001	0.000	0.000	0.000	0.000
704	A	752	ARG	1	0.894	0.940	36.534	0.009	0.009	0.000	0.000	0.000	0.000
705	A	753	ASN	0	-0.096	-0.037	39.129	-0.001	-0.001	0.000	0.000	0.000	0.000
706	A	754	GLU	-1	-0.804	-0.885	42.388	0.003	0.003	0.000	0.000	0.000	0.000
707	A	755	TRP	0	-0.059	-0.040	38.905	0.003	0.003	0.000	0.000	0.000	0.000
708	A	756	LYS	1	0.837	0.932	42.907	-0.016	-0.016	0.000	0.000	0.000	0.000
709	A	757	ILE	0	0.051	0.024	41.063	0.002	0.002	0.000	0.000	0.000	0.000
710	A	758	LYS	1	0.817	0.913	41.972	-0.013	-0.013	0.000	0.000	0.000	0.000
711	A	759	GLU	-1	-0.764	-0.886	41.000	-0.011	-0.011	0.000	0.000	0.000	0.000
712	A	760	GLU	-1	-0.768	-0.860	40.731	0.011	0.011	0.000	0.000	0.000	0.000
713	A	761	PHE	0	-0.040	-0.033	38.897	0.001	0.001	0.000	0.000	0.000	0.000
714	A	762	LEU	0	0.010	0.004	36.609	0.002	0.002	0.000	0.000	0.000	0.000
715	A	763	ALA	0	0.020	0.021	35.900	-0.003	-0.003	0.000	0.000	0.000	0.000
716	A	764	GLU	-1	-0.872	-0.935	35.615	0.005	0.005	0.000	0.000	0.000	0.000
717	A	765	GLY	0	-0.047	-0.024	32.274	0.004	0.004	0.000	0.000	0.000	0.000
718	A	766	PHE	0	-0.009	-0.004	32.235	0.006	0.006	0.000	0.000	0.000	0.000
719	A	767	LEU	0	0.012	0.011	28.450	-0.005	-0.005	0.000	0.000	0.000	0.000
720	A	768	TYR	0	-0.023	-0.042	33.077	0.005	0.005	0.000	0.000	0.000	0.000
721	A	769	PHE	0	-0.001	0.013	32.687	0.003	0.003	0.000	0.000	0.000	0.000
722	A	770	VAL	0	-0.095	-0.035	29.645	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)