FMO DATABASE

FMODB ID: 499GN

Calculation Name: 4S3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S3P

Chain ID: A

ChEMBL ID:

UniProt ID: P15977

Base Structure: X-ray

Registration Date: 2023-06-21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	691
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17117404.846186
FMO2-HF: Nuclear repulsion	16840346.363599
FMO2-HF: Total energy	-277058.482587
FMO2-MP2: Total energy	-277857.950663

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.002	0.306	11.82	-1.687	-10.441	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	0.039	-0.004	3.154	-2.652	-0.268	0.085	-1.248	-1.221	-0.001
4	A	4	LYS	1	1.025	1.021	5.311	0.899	0.899	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.900	0.956	2.287	-0.019	-0.127	3.319	-0.759	-2.452	0.005
6	A	6	LEU	0	0.023	0.008	2.256	-3.015	-2.899	7.840	-2.535	-5.422	-0.018
7	A	7	ASP	-1	-0.867	-0.936	2.948	1.844	-0.982	0.168	3.121	-0.463	-0.003
8	A	8	ASN	0	-0.041	-0.024	5.243	0.479	0.479	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.000	0.009	2.593	-0.207	0.273	0.408	-0.223	-0.664	-0.002
10	A	10	ALA	0	0.021	-0.003	4.414	0.451	0.539	-0.001	-0.019	-0.069	0.000
11	A	11	LEU	0	-0.006	-0.003	6.915	0.151	0.151	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.053	-0.031	7.853	0.115	0.115	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.003	0.013	8.422	0.096	0.096	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.033	0.020	10.102	0.043	0.043	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.018	0.002	8.912	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.018	-0.011	11.908	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.020	-0.016	11.866	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.057	-0.038	13.312	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.045	0.023	16.872	0.037	0.037	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.014	-0.001	20.360	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.062	0.039	23.269	0.028	0.028	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.076	0.025	24.953	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.061	-0.032	27.596	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.007	0.004	28.653	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.914	0.962	25.415	0.205	0.205	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.004	0.009	21.756	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.006	0.002	18.813	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.023	-0.025	14.407	0.027	0.027	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.007	0.024	12.026	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.038	0.026	12.101	-0.135	-0.135	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.056	0.000	6.666	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.854	-0.924	7.290	-0.804	-0.804	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.014	-0.020	9.225	0.071	0.071	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.851	0.923	7.509	1.100	1.100	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.924	0.963	4.942	1.402	1.402	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.799	0.894	6.488	0.707	0.707	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.046	0.026	9.986	0.114	0.114	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.051	-0.033	4.662	-0.033	0.141	0.001	-0.024	-0.150	0.000
39	A	39	ASP	-1	-0.917	-0.957	8.586	0.249	0.249	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.049	-0.016	9.729	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.056	0.008	11.282	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	HIS	1	0.845	0.925	12.580	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.006	0.007	8.167	-0.126	-0.126	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.977	0.985	12.749	-0.196	-0.196	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.009	-0.001	10.705	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.002	0.005	12.410	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.026	-0.004	13.596	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.918	0.948	12.228	-0.132	-0.132	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.014	0.021	17.632	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.023	0.000	20.596	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.052	-0.018	18.257	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.009	0.012	21.505	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.027	0.023	23.955	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.030	0.019	26.431	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.027	0.008	22.875	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.020	0.001	22.682	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.013	-0.006	23.977	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.020	-0.006	25.408	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.019	0.023	27.514	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.004	-0.019	29.625	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.015	-0.003	32.465	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.012	-0.013	35.089	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.015	-0.009	38.655	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.917	0.958	35.278	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.944	0.969	36.404	0.023	0.023	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.019	0.013	33.835	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.013	0.007	31.095	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.043	0.038	29.477	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.011	-0.016	26.207	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.003	0.012	27.651	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.916	-0.948	23.247	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.016	0.008	26.306	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.057	-0.053	27.673	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.037	0.038	31.223	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.885	-0.935	34.323	0.024	0.024	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.027	0.020	29.547	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.006	0.001	35.765	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.036	-0.025	35.814	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.018	-0.016	37.126	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.020	-0.021	36.094	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.007	-0.004	38.376	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.042	-0.040	38.790	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.720	-0.862	39.460	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.942	-0.972	40.883	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.036	0.034	43.494	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.074	-0.035	44.506	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.003	0.001	43.092	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.013	0.000	41.113	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.998	0.982	41.232	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.003	0.010	40.981	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.017	0.000	39.198	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.022	-0.001	34.236	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.010	-0.033	34.792	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.007	0.001	30.856	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.005	-0.009	28.671	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.890	0.945	29.732	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.008	0.009	30.512	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.011	-0.008	32.061	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.038	-0.024	34.223	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.034	0.032	33.537	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.009	0.001	37.339	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.028	-0.023	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.919	0.942	42.162	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.055	0.048	37.925	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.009	0.017	41.326	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.801	-0.931	39.031	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.031	-0.012	37.727	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.084	-0.083	32.387	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.018	0.007	35.188	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.011	0.004	33.744	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.019	0.002	31.512	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.030	-0.026	32.817	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.020	-0.008	30.963	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.028	-0.020	33.420	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.031	-0.014	32.226	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.925	-0.954	34.331	0.066	0.066	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.905	-0.949	34.904	0.066	0.066	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.060	-0.031	30.233	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.973	0.982	32.165	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.011	0.006	28.127	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.007	-0.010	29.005	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.016	0.011	27.593	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.823	0.905	28.846	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.000	-0.009	29.680	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.008	0.013	29.730	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.025	-0.002	32.882	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.046	0.019	34.031	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.021	0.014	35.923	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.887	0.942	33.536	0.046	0.046	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.789	0.896	36.430	0.034	0.034	0.000	0.000	0.000	0.000
131	A	131	CYS	0	0.012	0.017	36.709	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.002	0.012	39.337	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.832	-0.926	42.885	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.049	0.028	45.611	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.036	0.014	49.054	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.016	0.006	52.065	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.022	0.006	46.694	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.009	0.010	47.246	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.077	-0.036	50.434	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.870	0.930	49.068	0.032	0.032	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.010	0.003	52.873	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.867	0.953	50.473	0.033	0.033	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.003	-0.001	50.699	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.056	-0.047	51.658	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.100	0.051	51.018	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.023	0.006	51.490	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.057	-0.017	45.938	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.033	0.006	48.007	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.069	0.048	43.146	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.024	0.036	46.692	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.029	-0.003	44.156	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.071	-0.058	48.577	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.011	0.001	51.071	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.908	0.975	53.804	0.022	0.022	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.033	-0.051	57.236	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.933	-0.979	59.957	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.932	0.967	60.771	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.019	0.038	55.725	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	TRP	0	0.003	-0.018	55.431	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.018	0.009	55.571	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.081	-0.037	47.962	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.005	0.029	52.116	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.813	-0.926	50.715	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.029	-0.016	46.310	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.035	0.026	52.120	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.785	-0.876	54.315	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.025	-0.008	49.348	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.991	0.983	53.378	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.035	-0.014	55.784	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.004	0.008	54.006	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.022	-0.012	52.096	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.016	0.017	55.977	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.863	-0.932	59.669	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.025	-0.002	54.390	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.033	0.018	57.672	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.912	0.958	58.712	0.013	0.013	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.693	0.838	60.236	0.018	0.018	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.025	-0.005	59.559	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.006	0.003	55.755	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.005	-0.040	52.240	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.022	-0.020	47.889	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.035	0.017	49.202	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.027	-0.028	46.018	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.041	-0.017	44.166	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.035	0.028	41.768	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.030	0.024	37.344	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.025	-0.011	39.712	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.007	-0.005	35.732	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.031	0.017	37.645	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.014	-0.009	37.276	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.048	0.002	33.824	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.003	-0.003	39.920	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.029	0.025	41.074	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.012	-0.012	37.910	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.033	0.023	41.234	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.799	-0.882	42.962	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.033	0.004	37.312	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.015	-0.014	39.503	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.008	0.001	36.051	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.007	-0.006	37.548	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.043	-0.037	33.931	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.006	0.003	32.237	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.014	0.017	32.338	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.056	0.033	32.643	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.025	0.007	32.487	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.902	0.935	28.145	0.027	0.027	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.899	0.958	32.418	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.024	0.029	36.121	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.004	-0.005	39.026	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.001	-0.001	41.751	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.062	0.022	42.864	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.011	0.025	45.574	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.018	-0.020	44.118	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.007	0.016	48.164	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.847	-0.936	50.930	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.031	-0.005	54.351	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.021	0.001	56.273	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.051	-0.005	56.709	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.019	-0.001	55.016	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.859	-0.945	57.929	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.754	-0.893	58.364	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.039	-0.022	58.659	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.082	-0.058	60.398	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.016	-0.001	63.417	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.006	0.017	61.393	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.880	-0.957	63.825	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.914	-0.955	60.715	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.051	0.008	61.036	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.002	0.006	62.543	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.012	-0.005	65.758	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.008	-0.001	57.942	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.013	0.000	60.455	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.035	-0.026	63.974	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.043	0.004	63.851	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.021	0.008	66.185	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.034	0.000	63.050	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.017	0.025	60.918	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.001	-0.011	61.951	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.045	-0.007	63.684	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.032	-0.031	57.865	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.014	0.001	58.495	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.021	-0.005	59.941	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	GLN	0	0.048	0.023	59.507	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.005	0.016	55.689	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.780	0.870	56.599	0.012	0.012	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.908	-0.960	58.788	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.026	0.001	55.588	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.879	-0.956	55.705	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	249	TRP	0	-0.069	-0.052	48.710	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.012	-0.011	48.888	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.824	-0.881	49.661	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.015	-0.024	45.630	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.005	-0.004	47.482	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.022	-0.032	48.982	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.011	-0.004	50.939	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	THR	0	-0.026	-0.019	46.618	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.005	0.001	49.765	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.031	-0.007	52.017	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.860	0.911	51.060	0.012	0.012	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.007	0.007	47.420	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.025	-0.015	51.600	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.008	0.003	54.831	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.002	-0.010	51.207	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.854	0.937	48.928	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	MET	0	-0.050	-0.014	54.043	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.014	-0.002	56.152	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	TRP	0	-0.024	-0.024	51.561	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.866	0.938	55.262	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.036	0.037	57.720	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.012	-0.003	53.654	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.025	-0.022	54.911	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.076	-0.038	56.252	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.751	0.881	58.357	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.963	-0.986	58.848	0.013	0.013	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.810	-0.917	59.517	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.913	-0.971	58.665	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.022	0.007	56.724	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	MET	0	-0.002	0.016	54.420	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.025	-0.013	53.748	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.005	-0.003	52.914	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.040	-0.011	47.840	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.988	0.971	48.999	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	283	GLN	0	-0.082	-0.052	48.309	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.019	0.017	44.108	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.002	-0.015	43.948	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.041	-0.017	43.196	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.915	-0.942	42.862	0.012	0.012	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.073	-0.026	40.620	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.007	0.013	38.908	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.862	-0.953	35.277	0.038	0.038	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.049	-0.017	33.743	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.020	0.017	35.532	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	PHE	0	0.004	0.003	37.573	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	TRP	0	0.063	0.014	34.020	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.028	-0.008	36.349	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.009	-0.009	37.502	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.011	-0.005	37.896	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.023	-0.004	33.489	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.848	-0.939	37.401	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.036	-0.013	40.380	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.033	-0.011	36.523	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.010	-0.014	38.020	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.007	-0.007	39.699	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	GLN	0	-0.019	-0.012	42.596	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.003	-0.007	37.755	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.012	-0.006	40.780	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.865	0.945	42.434	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.992	-0.985	41.793	0.013	0.013	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.892	-0.951	39.594	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.923	-0.950	40.777	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.057	-0.035	37.355	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.846	0.939	36.133	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	313	TRP	0	0.037	0.002	29.363	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.026	0.003	33.056	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	TRP	0	-0.022	-0.024	25.003	0.004	0.004	0.000	0.000	0.000	0.000
316	A	316	PRO	0	-0.018	-0.005	27.386	0.004	0.004	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.025	0.003	29.321	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	TRP	0	-0.044	-0.004	32.205	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.046	0.020	32.104	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.891	-0.955	27.780	0.061	0.061	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.019	0.007	30.558	0.005	0.005	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.013	-0.014	32.894	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.027	-0.016	27.716	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.001	0.002	28.618	0.004	0.004	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.043	0.027	30.010	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.888	-0.937	30.218	0.071	0.071	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.073	-0.050	32.241	0.004	0.004	0.000	0.000	0.000	0.000
328	A	328	PRO	0	-0.008	-0.021	33.516	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.845	-0.930	35.770	0.050	0.050	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.001	0.014	34.228	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.911	0.964	35.240	-0.063	-0.063	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.019	-0.018	38.954	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	PHE	0	-0.022	-0.019	40.260	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	CYS	0	-0.056	-0.030	39.159	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.944	-0.972	42.239	0.040	0.040	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.952	-0.950	44.942	0.025	0.025	0.000	0.000	0.000	0.000
337	A	337	HIS	1	0.860	0.928	44.717	-0.023	-0.023	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.979	1.004	44.849	-0.025	-0.025	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.790	-0.901	46.763	0.012	0.012	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.845	-0.915	46.024	0.012	0.012	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.035	-0.022	42.404	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.871	-0.954	44.642	0.017	0.017	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.021	-0.001	47.422	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	TYR	0	0.019	-0.012	43.422	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.035	-0.012	42.347	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	TRP	0	0.008	0.007	45.245	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.008	-0.006	46.293	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	GLN	0	0.020	-0.002	41.862	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	TRP	0	0.026	0.028	45.254	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.010	0.019	47.932	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.021	-0.015	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	TYR	0	-0.013	-0.008	44.686	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	353	SER	0	0.012	-0.002	47.071	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	GLN	0	0.014	0.014	50.772	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.035	-0.013	45.586	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.033	0.015	49.263	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.039	0.020	50.428	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	CYS	0	-0.109	-0.039	51.092	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	TRP	0	0.022	0.008	49.026	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.908	-0.951	51.426	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	361	ILE	0	-0.024	-0.011	54.560	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.082	-0.051	52.554	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	GLN	0	-0.024	-0.020	52.264	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.024	0.028	55.415	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.098	-0.054	58.221	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.973	-0.980	56.997	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.067	-0.004	53.566	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	PRO	0	-0.060	-0.035	52.149	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	ILE	0	-0.054	-0.017	46.955	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	GLY	0	0.087	0.033	49.058	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.019	-0.009	47.132	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	TYR	0	-0.014	-0.013	41.368	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.981	1.000	40.618	0.013	0.013	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.809	-0.916	37.522	-0.044	-0.044	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.055	-0.009	32.393	0.003	0.003	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.053	0.027	33.333	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	377	VAL	0	0.016	0.009	27.294	0.004	0.004	0.000	0.000	0.000	0.000
378	A	378	GLY	0	-0.031	-0.025	27.884	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.002	0.006	27.661	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.052	0.020	28.014	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.864	-0.929	24.818	-0.036	-0.036	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.001	0.014	27.069	0.008	0.008	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.016	0.022	29.951	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.039	0.002	31.056	0.005	0.005	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.848	-0.895	28.420	0.018	0.018	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.037	-0.038	25.775	0.007	0.007	0.000	0.000	0.000	0.000
387	A	387	TRP	0	-0.052	-0.010	26.698	0.009	0.009	0.000	0.000	0.000	0.000
388	A	388	CYS	0	-0.003	-0.002	28.872	0.008	0.008	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.717	-0.825	25.828	0.060	0.060	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.824	0.889	22.293	-0.055	-0.055	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.968	-0.986	19.809	0.132	0.132	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.035	-0.007	20.087	0.004	0.004	0.000	0.000	0.000	0.000
393	A	393	TYR	0	-0.064	-0.062	21.403	-0.017	-0.017	0.000	0.000	0.000	0.000
394	A	394	CYS	0	-0.068	-0.022	16.091	0.017	0.017	0.000	0.000	0.000	0.000
395	A	395	LEU	0	0.050	0.007	18.519	-0.021	-0.021	0.000	0.000	0.000	0.000
396	A	396	LYS	1	0.886	0.957	13.525	-0.111	-0.111	0.000	0.000	0.000	0.000
397	A	397	ALA	0	-0.014	-0.010	16.331	-0.039	-0.039	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.005	0.005	18.243	0.020	0.020	0.000	0.000	0.000	0.000
399	A	399	VAL	0	-0.018	-0.011	21.000	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.029	0.009	23.077	0.004	0.004	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.047	-0.015	24.786	0.003	0.003	0.000	0.000	0.000	0.000
402	A	402	PRO	0	-0.014	-0.004	22.402	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	403	PRO	0	-0.020	-0.008	22.973	0.013	0.013	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.862	-0.929	26.000	-0.149	-0.149	0.000	0.000	0.000	0.000
405	A	405	ILE	0	-0.040	-0.049	28.752	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	LEU	0	-0.040	0.001	31.985	0.006	0.006	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.036	0.014	31.581	0.007	0.007	0.000	0.000	0.000	0.000
408	A	408	PRO	0	-0.013	-0.010	28.888	-0.010	-0.010	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.008	-0.011	27.123	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	410	GLY	0	0.009	0.020	25.855	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	411	GLN	0	-0.016	-0.002	26.492	0.011	0.011	0.000	0.000	0.000	0.000
412	A	412	ASN	0	0.046	0.006	23.364	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	TRP	0	-0.016	-0.037	26.002	0.006	0.006	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.026	0.029	25.703	0.008	0.008	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.037	-0.011	25.585	0.010	0.010	0.000	0.000	0.000	0.000
416	A	416	PRO	0	0.013	0.029	22.190	-0.013	-0.013	0.000	0.000	0.000	0.000
417	A	417	PRO	0	-0.007	0.009	18.968	0.005	0.005	0.000	0.000	0.000	0.000
418	A	418	MET	0	0.025	0.018	20.874	0.014	0.014	0.000	0.000	0.000	0.000
419	A	419	ASP	-1	-0.696	-0.857	16.199	0.066	0.066	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.014	0.006	15.884	0.009	0.009	0.000	0.000	0.000	0.000
421	A	421	HIS	0	-0.004	-0.030	12.229	0.013	0.013	0.000	0.000	0.000	0.000
422	A	422	ILE	0	0.000	0.015	16.906	0.011	0.011	0.000	0.000	0.000	0.000
423	A	423	ILE	0	0.001	0.006	19.922	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.007	-0.003	19.021	0.006	0.006	0.000	0.000	0.000	0.000
425	A	425	ALA	0	-0.014	0.009	19.296	0.002	0.002	0.000	0.000	0.000	0.000
426	A	426	ARG	1	0.775	0.857	21.266	-0.059	-0.059	0.000	0.000	0.000	0.000
427	A	427	ALA	0	-0.026	-0.008	24.210	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	428	TYR	0	-0.043	-0.085	23.662	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.832	-0.893	26.514	0.017	0.017	0.000	0.000	0.000	0.000
430	A	430	PRO	0	0.048	0.022	25.058	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	431	PHE	0	-0.033	-0.027	26.951	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	432	ILE	0	0.006	0.003	28.828	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	433	GLU	-1	-0.868	-0.937	31.654	0.019	0.019	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.029	0.003	29.552	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.011	-0.010	32.332	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	436	ARG	1	0.878	0.923	34.835	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	437	ALA	0	-0.018	0.015	36.213	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	ASN	0	-0.093	-0.069	35.379	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	439	MET	0	-0.020	-0.003	36.495	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	440	GLN	0	0.027	0.025	40.293	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ASN	0	-0.004	-0.017	43.092	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	442	CYS	0	-0.050	-0.028	43.228	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.085	0.063	44.956	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.072	-0.057	42.960	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	445	LEU	0	0.000	0.002	35.979	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	ARG	1	0.828	0.927	36.761	0.047	0.047	0.000	0.000	0.000	0.000
447	A	447	ILE	0	-0.011	-0.012	31.624	0.002	0.002	0.000	0.000	0.000	0.000
448	A	448	ASP	-1	-0.759	-0.894	32.586	-0.056	-0.056	0.000	0.000	0.000	0.000
449	A	449	HIS	0	0.011	0.001	26.038	0.002	0.002	0.000	0.000	0.000	0.000
450	A	450	VAL	0	0.024	0.020	29.089	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	MET	0	-0.031	-0.031	25.705	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	SER	0	-0.017	-0.009	24.943	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	453	MET	0	-0.011	0.005	24.113	0.003	0.003	0.000	0.000	0.000	0.000
454	A	454	LEU	0	-0.065	-0.019	22.194	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	ARG	1	0.907	0.950	19.886	0.158	0.158	0.000	0.000	0.000	0.000
456	A	456	LEU	0	0.038	0.032	20.019	0.007	0.007	0.000	0.000	0.000	0.000
457	A	457	TRP	0	-0.072	-0.012	19.363	-0.021	-0.021	0.000	0.000	0.000	0.000
458	A	458	TRP	0	0.017	-0.004	14.681	0.015	0.015	0.000	0.000	0.000	0.000
459	A	459	ILE	0	0.010	0.003	17.580	-0.039	-0.039	0.000	0.000	0.000	0.000
460	A	460	PRO	0	-0.023	-0.012	13.859	0.034	0.034	0.000	0.000	0.000	0.000
461	A	461	TYR	0	-0.062	-0.062	16.024	-0.012	-0.012	0.000	0.000	0.000	0.000
462	A	462	GLY	0	-0.008	0.000	18.318	-0.017	-0.017	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.847	-0.914	16.499	-0.349	-0.349	0.000	0.000	0.000	0.000
464	A	464	THR	0	-0.015	-0.041	19.952	0.022	0.022	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.042	0.012	20.310	-0.025	-0.025	0.000	0.000	0.000	0.000
466	A	466	ASP	-1	-0.833	-0.890	20.750	-0.287	-0.287	0.000	0.000	0.000	0.000
467	A	467	GLN	0	-0.099	-0.041	16.051	-0.092	-0.092	0.000	0.000	0.000	0.000
468	A	468	GLY	0	0.017	0.021	15.736	-0.029	-0.029	0.000	0.000	0.000	0.000
469	A	469	ALA	0	-0.014	-0.032	14.553	-0.049	-0.049	0.000	0.000	0.000	0.000
470	A	470	TYR	0	-0.022	-0.001	16.519	0.040	0.040	0.000	0.000	0.000	0.000
471	A	471	VAL	0	0.015	0.015	14.003	-0.036	-0.036	0.000	0.000	0.000	0.000
472	A	472	HIS	0	-0.048	-0.044	15.891	0.004	0.004	0.000	0.000	0.000	0.000
473	A	473	TYR	0	0.005	-0.006	17.399	0.009	0.009	0.000	0.000	0.000	0.000
474	A	474	PRO	0	0.023	0.016	20.107	-0.012	-0.012	0.000	0.000	0.000	0.000
475	A	475	VAL	0	0.017	-0.003	21.898	0.008	0.008	0.000	0.000	0.000	0.000
476	A	476	ASP	-1	-0.850	-0.914	24.815	-0.068	-0.068	0.000	0.000	0.000	0.000
477	A	477	ASP	-1	-0.799	-0.883	24.975	-0.024	-0.024	0.000	0.000	0.000	0.000
478	A	478	LEU	0	0.009	0.008	23.823	0.006	0.006	0.000	0.000	0.000	0.000
479	A	479	LEU	0	-0.008	-0.007	27.758	0.002	0.002	0.000	0.000	0.000	0.000
480	A	480	SER	0	-0.069	-0.021	30.032	0.003	0.003	0.000	0.000	0.000	0.000
481	A	481	ILE	0	-0.003	-0.002	28.245	0.003	0.003	0.000	0.000	0.000	0.000
482	A	482	LEU	0	0.005	0.007	31.634	0.002	0.002	0.000	0.000	0.000	0.000
483	A	483	ALA	0	0.004	-0.011	33.413	0.002	0.002	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.029	-0.028	34.777	0.002	0.002	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.728	-0.852	34.725	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	486	SER	0	0.008	-0.017	37.336	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	LYS	1	0.842	0.900	39.250	0.017	0.017	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.772	0.874	38.559	0.002	0.002	0.000	0.000	0.000	0.000
489	A	489	HIS	0	0.007	0.011	38.798	0.003	0.003	0.000	0.000	0.000	0.000
490	A	490	ARG	1	0.863	0.947	43.036	0.013	0.013	0.000	0.000	0.000	0.000
491	A	491	CYS	0	0.032	0.039	41.012	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	MET	0	-0.037	0.030	41.081	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	493	VAL	0	0.043	0.014	35.685	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	ILE	0	-0.039	-0.026	38.785	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	495	GLY	0	0.008	-0.014	34.938	0.001	0.001	0.000	0.000	0.000	0.000
496	A	496	GLU	-1	-0.896	-0.942	33.722	-0.074	-0.074	0.000	0.000	0.000	0.000
497	A	497	ASP	-1	-0.788	-0.881	32.993	-0.070	-0.070	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.017	0.005	34.040	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	499	GLY	0	0.024	0.020	32.204	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	500	THR	0	-0.037	-0.030	28.758	0.005	0.005	0.000	0.000	0.000	0.000
501	A	501	VAL	0	0.050	0.021	29.355	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	502	PRO	0	-0.018	-0.006	25.790	0.001	0.001	0.000	0.000	0.000	0.000
503	A	503	VAL	0	0.057	0.011	28.871	0.007	0.007	0.000	0.000	0.000	0.000
504	A	504	GLU	-1	-0.945	-0.975	26.194	-0.113	-0.113	0.000	0.000	0.000	0.000
505	A	505	ILE	0	0.035	0.004	25.806	0.007	0.007	0.000	0.000	0.000	0.000
506	A	506	VAL	0	0.029	0.028	29.764	0.008	0.008	0.000	0.000	0.000	0.000
507	A	507	GLY	0	-0.032	-0.016	33.120	0.006	0.006	0.000	0.000	0.000	0.000
508	A	508	LYS	1	0.860	0.914	26.353	0.092	0.092	0.000	0.000	0.000	0.000
509	A	509	LEU	0	0.075	0.046	31.049	0.006	0.006	0.000	0.000	0.000	0.000
510	A	510	ARG	1	0.979	1.002	33.832	0.066	0.066	0.000	0.000	0.000	0.000
511	A	511	SER	0	-0.059	-0.041	35.073	0.005	0.005	0.000	0.000	0.000	0.000
512	A	512	SER	0	0.026	-0.002	33.380	0.004	0.004	0.000	0.000	0.000	0.000
513	A	513	GLY	0	-0.023	0.001	35.944	0.003	0.003	0.000	0.000	0.000	0.000
514	A	514	VAL	0	0.031	0.034	34.223	0.002	0.002	0.000	0.000	0.000	0.000
515	A	515	TYR	0	-0.075	-0.040	37.561	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	516	SER	0	-0.061	-0.054	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	517	TYR	0	0.031	0.008	38.369	0.004	0.004	0.000	0.000	0.000	0.000
518	A	518	LYS	1	0.896	0.950	39.110	0.060	0.060	0.000	0.000	0.000	0.000
519	A	519	VAL	0	0.069	0.039	41.078	0.003	0.003	0.000	0.000	0.000	0.000
520	A	520	LEU	0	-0.005	-0.001	43.509	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	521	TYR	0	-0.050	-0.053	44.259	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	522	PHE	0	0.037	0.010	39.309	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	523	GLU	-1	-0.876	-0.910	41.574	-0.067	-0.067	0.000	0.000	0.000	0.000
524	A	524	ASN	0	-0.076	-0.043	43.793	0.003	0.003	0.000	0.000	0.000	0.000
525	A	525	ASP	-1	-0.824	-0.899	43.021	-0.069	-0.069	0.000	0.000	0.000	0.000
526	A	526	HIS	0	-0.015	-0.022	41.227	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	527	GLU	-1	-0.962	-0.981	43.510	-0.070	-0.070	0.000	0.000	0.000	0.000
528	A	528	LYS	1	0.828	0.899	44.499	0.073	0.073	0.000	0.000	0.000	0.000
529	A	529	THR	0	-0.030	-0.003	47.976	0.005	0.005	0.000	0.000	0.000	0.000
530	A	530	PHE	0	-0.014	-0.018	47.814	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	531	ARG	1	0.812	0.913	41.978	0.062	0.062	0.000	0.000	0.000	0.000
532	A	532	ALA	0	0.000	0.001	48.359	0.002	0.002	0.000	0.000	0.000	0.000
533	A	533	PRO	0	0.074	0.035	50.136	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	534	LYS	1	0.957	0.960	50.784	0.033	0.033	0.000	0.000	0.000	0.000
535	A	535	ALA	0	-0.026	0.005	47.848	0.000	0.000	0.000	0.000	0.000	0.000
536	A	536	TYR	0	-0.007	0.009	46.042	-0.003	-0.003	0.000	0.000	0.000	0.000
537	A	537	PRO	0	-0.001	-0.002	42.186	0.002	0.002	0.000	0.000	0.000	0.000
538	A	538	GLU	-1	-0.833	-0.904	45.193	-0.035	-0.035	0.000	0.000	0.000	0.000
539	A	539	GLN	0	-0.092	-0.045	39.598	0.003	0.003	0.000	0.000	0.000	0.000
540	A	540	SER	0	-0.054	-0.048	41.717	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	541	MET	0	0.011	0.028	42.611	0.003	0.003	0.000	0.000	0.000	0.000
542	A	542	ALA	0	-0.017	0.001	43.678	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	543	VAL	0	0.020	0.011	43.884	0.003	0.003	0.000	0.000	0.000	0.000
544	A	544	ALA	0	0.014	-0.001	46.444	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	545	ALA	0	-0.015	-0.009	45.218	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	546	THR	0	0.046	0.015	40.416	0.001	0.001	0.000	0.000	0.000	0.000
547	A	547	HIS	0	0.080	0.034	38.238	0.001	0.001	0.000	0.000	0.000	0.000
548	A	548	ASP	-1	-0.897	-0.939	37.977	-0.060	-0.060	0.000	0.000	0.000	0.000
549	A	549	LEU	0	-0.076	-0.032	40.818	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	550	PRO	0	0.010	0.005	43.623	0.003	0.003	0.000	0.000	0.000	0.000
551	A	551	THR	0	0.050	0.010	47.291	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	552	LEU	0	-0.010	-0.005	50.131	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	553	ARG	1	0.764	0.858	52.345	0.032	0.032	0.000	0.000	0.000	0.000
554	A	554	GLY	0	0.084	0.046	50.917	0.000	0.000	0.000	0.000	0.000	0.000
555	A	555	TYR	0	0.002	-0.007	46.881	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	556	TRP	0	-0.052	-0.035	50.301	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	557	GLU	-1	-0.902	-0.964	53.687	-0.036	-0.036	0.000	0.000	0.000	0.000
558	A	558	CYS	0	-0.043	-0.011	50.201	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	559	GLY	0	0.049	0.034	50.383	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	560	ASP	-1	-0.749	-0.864	45.317	-0.056	-0.056	0.000	0.000	0.000	0.000
561	A	561	LEU	0	-0.014	-0.001	45.100	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	562	THR	0	0.001	-0.009	47.142	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	563	LEU	0	0.011	0.007	47.632	0.000	0.000	0.000	0.000	0.000	0.000
564	A	564	GLY	0	0.058	0.017	44.801	0.000	0.000	0.000	0.000	0.000	0.000
565	A	565	LYS	1	0.865	0.944	44.880	0.058	0.058	0.000	0.000	0.000	0.000
566	A	566	THR	0	-0.056	-0.027	46.900	0.001	0.001	0.000	0.000	0.000	0.000
567	A	567	LEU	0	-0.045	-0.019	44.713	0.001	0.001	0.000	0.000	0.000	0.000
568	A	568	GLY	0	-0.017	-0.002	43.481	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	569	LEU	0	-0.007	-0.001	40.020	-0.004	-0.004	0.000	0.000	0.000	0.000
570	A	570	TYR	0	-0.023	-0.008	40.231	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	571	PRO	0	-0.007	-0.005	39.690	0.003	0.003	0.000	0.000	0.000	0.000
572	A	572	ASP	-1	-0.853	-0.934	40.069	-0.085	-0.085	0.000	0.000	0.000	0.000
573	A	573	GLU	-1	-0.888	-0.969	42.358	-0.059	-0.059	0.000	0.000	0.000	0.000
574	A	574	VAL	0	-0.037	-0.014	43.052	0.003	0.003	0.000	0.000	0.000	0.000
575	A	575	VAL	0	0.029	0.012	39.168	0.001	0.001	0.000	0.000	0.000	0.000
576	A	576	LEU	0	0.003	0.008	42.437	0.001	0.001	0.000	0.000	0.000	0.000
577	A	577	ARG	1	0.933	0.960	45.059	0.061	0.061	0.000	0.000	0.000	0.000
578	A	578	GLY	0	0.016	0.020	44.490	0.002	0.002	0.000	0.000	0.000	0.000
579	A	579	LEU	0	0.034	0.016	41.079	0.001	0.001	0.000	0.000	0.000	0.000
580	A	580	TYR	0	0.016	0.008	45.137	0.002	0.002	0.000	0.000	0.000	0.000
581	A	581	GLN	0	-0.048	-0.028	48.397	0.000	0.000	0.000	0.000	0.000	0.000
582	A	582	ASP	-1	-0.833	-0.888	44.146	-0.072	-0.072	0.000	0.000	0.000	0.000
583	A	583	ARG	1	0.799	0.885	45.492	0.059	0.059	0.000	0.000	0.000	0.000
584	A	584	GLU	-1	-0.887	-0.965	48.815	-0.045	-0.045	0.000	0.000	0.000	0.000
585	A	585	LEU	0	-0.023	-0.012	49.099	0.002	0.002	0.000	0.000	0.000	0.000
586	A	586	ALA	0	0.031	0.026	47.684	0.001	0.001	0.000	0.000	0.000	0.000
587	A	587	LYS	1	0.837	0.919	49.586	0.047	0.047	0.000	0.000	0.000	0.000
588	A	588	GLN	0	-0.048	-0.018	52.783	0.003	0.003	0.000	0.000	0.000	0.000
589	A	589	GLY	0	0.100	0.063	51.963	0.002	0.002	0.000	0.000	0.000	0.000
590	A	590	LEU	0	-0.024	-0.003	50.609	0.001	0.001	0.000	0.000	0.000	0.000
591	A	591	LEU	0	-0.044	-0.029	52.997	0.002	0.002	0.000	0.000	0.000	0.000
592	A	592	ASP	-1	-0.899	-0.956	55.549	-0.042	-0.042	0.000	0.000	0.000	0.000
593	A	593	ALA	0	-0.001	-0.003	53.495	0.002	0.002	0.000	0.000	0.000	0.000
594	A	594	LEU	0	-0.007	-0.009	54.887	0.002	0.002	0.000	0.000	0.000	0.000
595	A	595	HIS	0	-0.051	-0.042	57.457	0.002	0.002	0.000	0.000	0.000	0.000
596	A	596	LYS	1	0.907	0.979	55.840	0.044	0.044	0.000	0.000	0.000	0.000
597	A	597	TYR	0	-0.041	-0.035	53.593	0.001	0.001	0.000	0.000	0.000	0.000
598	A	598	GLY	0	0.013	0.031	58.544	0.001	0.001	0.000	0.000	0.000	0.000
599	A	599	CYS	0	-0.011	0.000	57.858	0.001	0.001	0.000	0.000	0.000	0.000
600	A	600	LEU	0	-0.025	-0.019	59.949	0.001	0.001	0.000	0.000	0.000	0.000
601	A	601	PRO	0	-0.059	-0.036	63.199	0.001	0.001	0.000	0.000	0.000	0.000
602	A	602	LYS	1	1.016	0.997	66.211	0.024	0.024	0.000	0.000	0.000	0.000
603	A	603	ARG	1	0.957	0.975	67.541	0.026	0.026	0.000	0.000	0.000	0.000
604	A	604	ALA	0	-0.024	0.009	64.303	0.000	0.000	0.000	0.000	0.000	0.000
605	A	605	GLY	0	0.066	0.036	65.217	0.000	0.000	0.000	0.000	0.000	0.000
606	A	606	HIS	1	0.950	0.964	62.336	0.033	0.033	0.000	0.000	0.000	0.000
607	A	607	LYS	1	0.985	1.011	59.115	0.041	0.041	0.000	0.000	0.000	0.000
608	A	608	ALA	0	0.052	0.009	56.887	0.001	0.001	0.000	0.000	0.000	0.000
609	A	609	SER	0	0.038	0.017	58.094	0.000	0.000	0.000	0.000	0.000	0.000
610	A	610	LEU	0	-0.071	-0.032	59.012	0.001	0.001	0.000	0.000	0.000	0.000
611	A	611	MET	0	-0.044	-0.006	60.517	0.002	0.002	0.000	0.000	0.000	0.000
612	A	612	SER	0	0.060	0.044	59.875	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	613	MET	0	0.025	0.030	55.869	0.001	0.001	0.000	0.000	0.000	0.000
614	A	614	THR	0	0.005	-0.009	59.973	0.001	0.001	0.000	0.000	0.000	0.000
615	A	615	PRO	0	0.119	0.042	61.355	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	616	THR	0	-0.087	-0.049	62.167	0.000	0.000	0.000	0.000	0.000	0.000
617	A	617	LEU	0	0.009	0.006	57.766	0.000	0.000	0.000	0.000	0.000	0.000
618	A	618	ASN	0	0.066	0.030	56.972	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	619	ARG	1	0.962	0.988	57.317	0.027	0.027	0.000	0.000	0.000	0.000
620	A	620	GLY	0	-0.036	-0.019	58.532	0.000	0.000	0.000	0.000	0.000	0.000
621	A	621	LEU	0	0.048	0.015	53.111	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	622	GLN	0	0.031	0.012	53.550	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	623	ARG	1	0.739	0.837	54.753	0.028	0.028	0.000	0.000	0.000	0.000
624	A	624	TYR	0	0.022	0.006	50.809	0.001	0.001	0.000	0.000	0.000	0.000
625	A	625	ILE	0	0.021	0.016	48.957	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	626	ALA	0	-0.025	0.011	51.752	0.000	0.000	0.000	0.000	0.000	0.000
627	A	627	ASP	-1	-0.839	-0.910	54.260	-0.031	-0.031	0.000	0.000	0.000	0.000
628	A	628	SER	0	-0.108	-0.070	49.819	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	629	ASN	0	0.002	-0.015	48.896	0.003	0.003	0.000	0.000	0.000	0.000
630	A	630	SER	0	-0.001	-0.011	45.818	0.000	0.000	0.000	0.000	0.000	0.000
631	A	631	ALA	0	0.025	0.032	47.118	0.002	0.002	0.000	0.000	0.000	0.000
632	A	632	LEU	0	-0.004	0.002	44.764	0.002	0.002	0.000	0.000	0.000	0.000
633	A	633	LEU	0	0.009	0.005	47.777	-0.002	-0.002	0.000	0.000	0.000	0.000
634	A	634	GLY	0	0.036	-0.016	47.513	0.002	0.002	0.000	0.000	0.000	0.000
635	A	635	LEU	0	-0.074	-0.039	48.546	-0.002	-0.002	0.000	0.000	0.000	0.000
636	A	636	GLN	0	0.029	0.018	46.758	0.000	0.000	0.000	0.000	0.000	0.000
637	A	637	PRO	0	0.061	0.016	50.805	0.000	0.000	0.000	0.000	0.000	0.000
638	A	638	GLU	-1	-0.848	-0.937	49.624	-0.033	-0.033	0.000	0.000	0.000	0.000
639	A	639	ASP	-1	-0.833	-0.923	51.379	-0.038	-0.038	0.000	0.000	0.000	0.000
640	A	640	TRP	0	-0.047	-0.035	54.414	0.001	0.001	0.000	0.000	0.000	0.000
641	A	641	LEU	0	-0.010	-0.007	56.366	0.001	0.001	0.000	0.000	0.000	0.000
642	A	642	ASP	-1	-0.893	-0.913	57.348	-0.031	-0.031	0.000	0.000	0.000	0.000
643	A	643	MET	0	0.007	0.040	53.268	0.000	0.000	0.000	0.000	0.000	0.000
644	A	644	ALA	0	0.010	0.012	54.124	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	645	GLU	-1	-0.909	-0.941	51.379	-0.039	-0.039	0.000	0.000	0.000	0.000
646	A	646	PRO	0	0.026	0.028	45.954	0.001	0.001	0.000	0.000	0.000	0.000
647	A	647	VAL	0	0.004	0.008	44.445	0.002	0.002	0.000	0.000	0.000	0.000
648	A	648	ASN	0	-0.009	-0.020	38.529	0.002	0.002	0.000	0.000	0.000	0.000
649	A	649	ILE	0	0.001	0.022	40.797	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	650	PRO	0	0.026	0.024	36.398	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	651	GLY	0	-0.005	0.001	34.912	-0.002	-0.002	0.000	0.000	0.000	0.000
652	A	652	THR	0	-0.077	-0.038	35.994	0.000	0.000	0.000	0.000	0.000	0.000
653	A	653	SER	0	-0.010	-0.005	35.787	0.000	0.000	0.000	0.000	0.000	0.000
654	A	654	TYR	0	0.027	0.000	37.696	0.004	0.004	0.000	0.000	0.000	0.000
655	A	655	GLN	0	0.017	0.012	38.736	0.004	0.004	0.000	0.000	0.000	0.000
656	A	656	TYR	0	0.019	-0.012	42.865	0.002	0.002	0.000	0.000	0.000	0.000
657	A	657	LYS	1	0.911	0.976	43.544	0.032	0.032	0.000	0.000	0.000	0.000
658	A	658	ASN	0	0.058	0.020	40.343	0.002	0.002	0.000	0.000	0.000	0.000
659	A	659	TRP	0	0.026	0.006	38.225	0.003	0.003	0.000	0.000	0.000	0.000
660	A	660	ARG	1	0.828	0.900	42.739	0.032	0.032	0.000	0.000	0.000	0.000
661	A	661	ARG	1	0.853	0.938	47.807	0.036	0.036	0.000	0.000	0.000	0.000
662	A	662	LYS	1	0.842	0.939	50.245	0.019	0.019	0.000	0.000	0.000	0.000
663	A	663	LEU	0	-0.023	-0.020	52.497	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	664	SER	0	-0.003	-0.030	54.950	0.001	0.001	0.000	0.000	0.000	0.000
665	A	665	ALA	0	-0.002	0.006	58.154	0.001	0.001	0.000	0.000	0.000	0.000
666	A	666	THR	0	0.024	0.011	58.606	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	667	LEU	0	0.019	-0.008	56.164	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	668	GLU	-1	-0.819	-0.921	60.095	-0.015	-0.015	0.000	0.000	0.000	0.000
669	A	669	SER	0	-0.025	-0.012	63.387	0.000	0.000	0.000	0.000	0.000	0.000
670	A	670	MET	0	0.028	0.023	56.793	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	671	PHE	0	-0.010	-0.023	57.749	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	672	ALA	0	-0.006	0.010	63.416	0.000	0.000	0.000	0.000	0.000	0.000
673	A	673	ASP	-1	-0.828	-0.896	64.523	-0.021	-0.021	0.000	0.000	0.000	0.000
674	A	674	ASP	-1	-0.914	-0.964	66.153	-0.018	-0.018	0.000	0.000	0.000	0.000
675	A	675	GLY	0	-0.051	-0.027	65.519	0.000	0.000	0.000	0.000	0.000	0.000
676	A	676	VAL	0	0.051	0.028	60.447	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	677	ASN	0	0.012	0.006	62.293	-0.001	-0.001	0.000	0.000	0.000	0.000
678	A	678	LYS	1	0.858	0.917	64.538	0.019	0.019	0.000	0.000	0.000	0.000
679	A	679	LEU	0	-0.035	-0.006	58.178	0.000	0.000	0.000	0.000	0.000	0.000
680	A	680	LEU	0	0.058	0.025	57.564	-0.001	-0.001	0.000	0.000	0.000	0.000
681	A	681	LYS	1	0.984	1.004	60.626	0.018	0.018	0.000	0.000	0.000	0.000
682	A	682	ASP	-1	-0.905	-0.927	61.728	-0.027	-0.027	0.000	0.000	0.000	0.000
683	A	683	LEU	0	0.049	0.007	56.059	0.000	0.000	0.000	0.000	0.000	0.000
684	A	684	ASP	-1	-0.757	-0.855	58.325	-0.023	-0.023	0.000	0.000	0.000	0.000
685	A	685	ARG	1	0.905	0.951	59.555	0.021	0.021	0.000	0.000	0.000	0.000
686	A	686	ARG	1	0.805	0.879	58.405	0.030	0.030	0.000	0.000	0.000	0.000
687	A	687	ARG	1	0.804	0.908	50.815	0.032	0.032	0.000	0.000	0.000	0.000
688	A	688	ARG	1	0.856	0.929	57.148	0.021	0.021	0.000	0.000	0.000	0.000
689	A	689	SER	0	-0.066	-0.035	59.905	0.001	0.001	0.000	0.000	0.000	0.000
690	A	690	ALA	0	-0.039	0.003	55.315	0.000	0.000	0.000	0.000	0.000	0.000
691	A	691	HIS	0	-0.052	-0.016	55.700	-0.001	-0.001	0.000	0.000	0.000	0.000

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