FMO DATABASE

FMODB ID: ZYR5N

Calculation Name: 2CVS-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CVS

Chain ID: A

ChEMBL ID:

UniProt ID: P21524

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	662
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-16455942.421763
FMO2-HF: Nuclear repulsion	16190902.912171
FMO2-HF: Total energy	-265039.509593
FMO2-MP2: Total energy	-265806.148068

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:75:ACE )

Summations of interaction energy for fragment #1(A:75:ACE )

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.
1.291	2.875	-0.004	-0.783	-0.795	-0.001

Interaction energy analysis for fragmet #1(A:75:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.011

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	77	LEU	0	0.035	0.029	3.847	0.081	1.463	-0.005	-0.741	-0.635	-0.001
4	A	78	ALA	0	0.014	-0.001	4.299	0.128	0.236	0.000	-0.014	-0.093	0.000
5	A	79	ALA	0	0.057	0.028	5.921	0.113	0.113	0.000	0.000	0.000	0.000
6	A	80	ARG	1	0.970	0.998	8.337	0.426	0.426	0.000	0.000	0.000	0.000
7	A	81	ILE	0	0.031	0.017	9.586	0.042	0.042	0.000	0.000	0.000	0.000
8	A	82	ALA	0	-0.009	0.006	9.734	0.035	0.035	0.000	0.000	0.000	0.000
9	A	83	ILE	0	0.037	0.024	11.511	0.037	0.037	0.000	0.000	0.000	0.000
10	A	84	SER	0	0.011	-0.016	13.696	0.044	0.044	0.000	0.000	0.000	0.000
11	A	85	ASN	0	-0.038	-0.030	14.564	0.030	0.030	0.000	0.000	0.000	0.000
12	A	86	LEU	0	0.004	0.006	14.763	0.016	0.016	0.000	0.000	0.000	0.000
13	A	87	HIS	0	-0.061	-0.014	17.425	0.011	0.011	0.000	0.000	0.000	0.000
14	A	88	LYS	1	0.894	0.944	18.554	0.044	0.044	0.000	0.000	0.000	0.000
15	A	89	GLN	0	-0.077	-0.019	19.563	0.014	0.014	0.000	0.000	0.000	0.000
16	A	90	THR	0	0.028	0.018	21.376	0.005	0.005	0.000	0.000	0.000	0.000
17	A	91	THR	0	0.014	0.008	24.330	0.000	0.000	0.000	0.000	0.000	0.000
18	A	92	LYN	0	0.043	0.021	24.558	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	93	GLN	0	-0.008	-0.008	27.488	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	94	PHE	0	0.105	0.051	29.320	0.002	0.002	0.000	0.000	0.000	0.000
21	A	95	SER	0	0.016	0.000	30.719	0.002	0.002	0.000	0.000	0.000	0.000
22	A	96	LYS	1	0.892	0.948	32.215	0.036	0.036	0.000	0.000	0.000	0.000
23	A	97	VAL	0	0.083	0.045	27.817	0.003	0.003	0.000	0.000	0.000	0.000
24	A	98	VAL	0	-0.004	0.006	30.958	0.002	0.002	0.000	0.000	0.000	0.000
25	A	99	GLU	-1	-0.835	-0.876	33.560	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	100	ASP	-1	-0.880	-0.945	31.939	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	101	LEU	0	-0.048	-0.038	29.193	0.002	0.002	0.000	0.000	0.000	0.000
28	A	102	TYR	0	-0.136	-0.088	33.366	0.002	0.002	0.000	0.000	0.000	0.000
29	A	103	ARG	1	0.842	0.900	36.695	0.029	0.029	0.000	0.000	0.000	0.000
30	A	104	TYR	0	-0.046	-0.010	32.784	0.003	0.003	0.000	0.000	0.000	0.000
31	A	105	VAL	0	0.012	0.010	36.118	0.001	0.001	0.000	0.000	0.000	0.000
32	A	106	ASN	0	0.021	0.020	36.356	0.001	0.001	0.000	0.000	0.000	0.000
33	A	107	ALA	0	0.058	0.013	36.394	0.002	0.002	0.000	0.000	0.000	0.000
34	A	108	ALA	0	-0.025	-0.009	36.907	0.001	0.001	0.000	0.000	0.000	0.000
35	A	109	THR	0	-0.092	-0.050	38.796	0.001	0.001	0.000	0.000	0.000	0.000
36	A	110	GLY	0	0.024	0.017	41.072	0.000	0.000	0.000	0.000	0.000	0.000
37	A	111	LYS	1	0.914	0.967	41.230	0.015	0.015	0.000	0.000	0.000	0.000
38	A	112	PRO	0	0.045	0.011	40.286	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	113	ALA	0	-0.068	-0.037	36.185	0.000	0.000	0.000	0.000	0.000	0.000
40	A	114	PRO	0	0.049	0.047	36.131	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	115	MET	0	0.003	-0.011	30.041	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	116	ILE	0	-0.034	-0.020	32.424	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	117	SER	0	-0.007	-0.010	35.931	0.004	0.004	0.000	0.000	0.000	0.000
44	A	118	ASP	-1	-0.822	-0.896	39.220	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	119	ASP	-1	-0.921	-0.969	41.517	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	120	VAL	0	0.017	0.002	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	121	TYR	0	-0.008	-0.029	38.060	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	122	ASN	0	0.006	-0.004	39.329	0.000	0.000	0.000	0.000	0.000	0.000
49	A	123	ILE	0	-0.022	0.012	39.377	0.000	0.000	0.000	0.000	0.000	0.000
50	A	124	VAL	0	0.031	0.006	35.357	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	125	MET	0	-0.078	-0.037	37.570	0.001	0.001	0.000	0.000	0.000	0.000
52	A	126	GLU	-1	-0.876	-0.924	40.870	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	127	ASN	0	-0.044	-0.025	39.588	0.000	0.000	0.000	0.000	0.000	0.000
54	A	128	LYS	1	0.941	0.980	37.505	0.032	0.032	0.000	0.000	0.000	0.000
55	A	129	ASP	-1	-0.916	-0.950	36.570	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	130	LYS	1	0.962	1.006	36.507	0.048	0.048	0.000	0.000	0.000	0.000
57	A	131	LEU	0	0.014	0.016	34.591	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	132	ASN	0	-0.025	-0.030	32.332	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	133	SER	0	-0.068	-0.066	31.429	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	134	ALA	0	0.010	0.020	32.309	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	135	ILE	0	-0.066	-0.025	26.540	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	136	VAL	0	0.040	0.028	24.431	0.002	0.002	0.000	0.000	0.000	0.000
63	A	137	TYR	0	0.034	-0.016	22.898	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	138	ASP	-1	-0.888	-0.934	20.573	-0.137	-0.137	0.000	0.000	0.000	0.000
65	A	139	ARG	1	0.898	0.928	19.264	0.101	0.101	0.000	0.000	0.000	0.000
66	A	140	ASP	-1	-0.759	-0.875	17.866	-0.184	-0.184	0.000	0.000	0.000	0.000
67	A	141	PHE	0	-0.074	-0.044	13.882	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	142	GLN	0	-0.039	0.009	14.293	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	143	TYR	0	-0.006	0.014	14.473	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	144	SER	0	0.027	0.011	10.595	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	145	TYR	0	0.058	0.005	5.403	0.064	0.064	0.000	0.000	0.000	0.000
72	A	146	PHE	0	-0.022	-0.006	8.280	0.187	0.187	0.000	0.000	0.000	0.000
73	A	147	GLY	0	0.101	0.079	10.635	0.112	0.112	0.000	0.000	0.000	0.000
74	A	148	PHE	0	0.075	0.029	12.273	0.075	0.075	0.000	0.000	0.000	0.000
75	A	149	LYS	1	0.956	0.974	11.204	0.207	0.207	0.000	0.000	0.000	0.000
76	A	150	THR	0	-0.037	-0.025	13.544	0.063	0.063	0.000	0.000	0.000	0.000
77	A	151	LEU	0	0.031	0.009	16.387	0.035	0.035	0.000	0.000	0.000	0.000
78	A	152	GLU	-1	-0.930	-0.972	15.484	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	153	ARG	1	0.851	0.940	17.064	0.095	0.095	0.000	0.000	0.000	0.000
80	A	154	SER	0	-0.025	-0.038	18.716	0.020	0.020	0.000	0.000	0.000	0.000
81	A	155	TYR	0	-0.023	-0.029	20.799	0.003	0.003	0.000	0.000	0.000	0.000
82	A	156	LEU	0	-0.043	0.002	19.255	0.005	0.005	0.000	0.000	0.000	0.000
83	A	157	LEU	0	0.046	0.029	23.177	0.008	0.008	0.000	0.000	0.000	0.000
84	A	158	ARG	1	0.843	0.908	19.741	0.064	0.064	0.000	0.000	0.000	0.000
85	A	159	ILE	0	0.050	0.046	26.487	0.003	0.003	0.000	0.000	0.000	0.000
86	A	160	ASN	0	0.044	0.011	28.203	0.001	0.001	0.000	0.000	0.000	0.000
87	A	161	GLY	0	-0.023	0.003	26.327	0.005	0.005	0.000	0.000	0.000	0.000
88	A	162	GLN	0	-0.012	-0.014	23.270	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	163	VAL	0	0.005	0.005	19.942	0.000	0.000	0.000	0.000	0.000	0.000
90	A	164	ALA	0	0.007	0.006	23.052	0.003	0.003	0.000	0.000	0.000	0.000
91	A	165	GLU	-1	-0.773	-0.863	24.834	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	166	ARG	1	0.914	0.956	21.526	0.079	0.079	0.000	0.000	0.000	0.000
93	A	167	PRO	0	0.018	-0.009	18.402	0.006	0.006	0.000	0.000	0.000	0.000
94	A	168	GLN	0	0.008	0.017	21.166	0.018	0.018	0.000	0.000	0.000	0.000
95	A	169	HIS	0	0.008	0.009	24.230	0.006	0.006	0.000	0.000	0.000	0.000
96	A	170	LEU	0	0.027	0.041	23.413	0.006	0.006	0.000	0.000	0.000	0.000
97	A	171	ILE	0	-0.003	-0.008	23.076	0.006	0.006	0.000	0.000	0.000	0.000
98	A	172	MET	0	0.001	0.029	26.774	0.007	0.007	0.000	0.000	0.000	0.000
99	A	173	ARG	1	0.784	0.863	27.132	0.087	0.087	0.000	0.000	0.000	0.000
100	A	174	VAL	0	-0.010	-0.002	27.872	0.005	0.005	0.000	0.000	0.000	0.000
101	A	175	ALA	0	0.000	0.003	30.620	0.005	0.005	0.000	0.000	0.000	0.000
102	A	176	LEU	0	-0.007	-0.014	32.388	0.005	0.005	0.000	0.000	0.000	0.000
103	A	177	GLY	0	-0.039	-0.017	34.028	0.005	0.005	0.000	0.000	0.000	0.000
104	A	178	ILE	0	-0.049	-0.021	32.235	0.004	0.004	0.000	0.000	0.000	0.000
105	A	179	HIS	0	-0.004	-0.014	35.034	0.008	0.008	0.000	0.000	0.000	0.000
106	A	180	GLY	0	-0.002	0.010	38.279	0.003	0.003	0.000	0.000	0.000	0.000
107	A	181	ARG	1	0.881	0.893	40.137	0.036	0.036	0.000	0.000	0.000	0.000
108	A	182	ASP	-1	-0.856	-0.908	40.802	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	183	ILE	0	0.018	-0.015	38.449	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	184	GLU	-1	-0.873	-0.928	37.887	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	185	ALA	0	0.033	0.027	37.243	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	186	ALA	0	-0.034	-0.025	35.242	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	187	LEU	0	0.011	-0.010	33.430	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	188	GLU	-1	-0.915	-0.945	32.552	-0.081	-0.081	0.000	0.000	0.000	0.000
115	A	189	THR	0	0.009	0.003	30.975	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	190	TYR	0	0.024	-0.034	25.486	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	191	ASN	0	0.000	0.061	27.771	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	192	LEU	0	0.009	0.012	27.109	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	193	MET	0	-0.025	-0.001	26.063	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	194	SER	0	-0.084	-0.105	23.539	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	195	LEU	0	-0.077	-0.037	22.351	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	196	LYS	1	0.789	0.894	16.257	0.337	0.337	0.000	0.000	0.000	0.000
123	A	197	TYR	0	0.047	0.028	22.606	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	198	PHE	0	-0.018	-0.015	25.730	0.004	0.004	0.000	0.000	0.000	0.000
125	A	199	THR	0	0.002	0.004	23.518	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	200	HIS	0	0.090	0.032	26.215	0.008	0.008	0.000	0.000	0.000	0.000
127	A	201	ALA	0	0.031	0.021	26.659	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	202	SER	0	0.052	0.029	24.862	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	203	PRO	0	0.056	0.037	26.811	0.000	0.000	0.000	0.000	0.000	0.000
130	A	204	THR	0	-0.019	-0.028	30.128	0.005	0.005	0.000	0.000	0.000	0.000
131	A	205	LEU	0	-0.034	-0.021	23.903	0.002	0.002	0.000	0.000	0.000	0.000
132	A	206	PHE	0	-0.030	-0.009	24.566	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	207	ASN	0	-0.020	-0.015	28.531	0.004	0.004	0.000	0.000	0.000	0.000
134	A	208	ALA	0	0.034	0.030	31.509	0.006	0.006	0.000	0.000	0.000	0.000
135	A	209	GLY	0	0.045	0.008	32.342	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	210	THR	0	-0.071	-0.033	32.422	0.004	0.004	0.000	0.000	0.000	0.000
137	A	211	PRO	0	0.011	-0.010	35.571	0.001	0.001	0.000	0.000	0.000	0.000
138	A	212	LYS	1	0.904	0.963	37.623	0.037	0.037	0.000	0.000	0.000	0.000
139	A	213	PRO	0	0.026	0.039	36.093	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	214	GLN	0	0.077	0.045	35.641	0.003	0.003	0.000	0.000	0.000	0.000
141	A	215	MET	0	-0.028	-0.015	33.677	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	216	SER	0	0.018	0.033	33.367	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	217	SER	0	-0.039	-0.029	31.440	0.001	0.001	0.000	0.000	0.000	0.000
144	A	443	CYS	0	-0.116	0.011	33.275	0.002	0.002	0.000	0.000	0.000	0.000
145	A	219	PHE	0	0.045	0.019	35.663	0.001	0.001	0.000	0.000	0.000	0.000
146	A	220	LEU	0	-0.062	-0.044	39.035	0.000	0.000	0.000	0.000	0.000	0.000
147	A	221	VAL	0	0.040	0.012	41.851	0.001	0.001	0.000	0.000	0.000	0.000
148	A	222	ALA	0	0.025	0.013	44.614	0.000	0.000	0.000	0.000	0.000	0.000
149	A	223	MET	0	-0.007	-0.001	48.062	0.001	0.001	0.000	0.000	0.000	0.000
150	A	224	LYS	1	0.802	0.891	49.819	0.026	0.026	0.000	0.000	0.000	0.000
151	A	225	GLU	-1	-0.825	-0.904	52.807	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	226	ASP	-1	-0.895	-0.937	54.806	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	227	SER	0	-0.033	-0.051	56.130	0.001	0.001	0.000	0.000	0.000	0.000
154	A	228	ILE	0	-0.001	-0.004	55.890	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	229	GLU	-1	-0.892	-0.945	55.357	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	230	GLY	0	0.099	0.068	54.813	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	231	ILE	0	-0.013	-0.008	50.623	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	232	TYR	0	-0.014	-0.023	50.443	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	233	ASP	-1	-0.876	-0.920	50.916	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	234	THR	0	-0.025	-0.034	47.092	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	235	LEU	0	-0.042	-0.017	45.462	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	236	LYS	1	0.910	0.956	46.002	0.020	0.020	0.000	0.000	0.000	0.000
163	A	237	GLU	-1	-0.801	-0.906	45.369	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	238	CYS	0	-0.046	-0.021	42.211	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	239	ALA	0	0.018	0.029	41.521	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	240	LEU	0	-0.049	-0.041	41.744	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	241	ILE	0	-0.025	-0.015	38.906	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	242	SER	0	0.019	-0.012	37.604	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	243	LYS	1	0.943	0.998	36.933	0.028	0.028	0.000	0.000	0.000	0.000
170	A	244	THR	0	-0.156	-0.066	36.065	0.000	0.000	0.000	0.000	0.000	0.000
171	A	245	ALA	0	0.040	0.037	32.299	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	246	GLY	0	-0.029	-0.011	32.836	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	247	GLY	0	-0.043	-0.024	33.761	0.003	0.003	0.000	0.000	0.000	0.000
174	A	248	ILE	0	0.062	0.024	34.772	0.000	0.000	0.000	0.000	0.000	0.000
175	A	249	GLY	0	-0.012	0.010	38.048	0.000	0.000	0.000	0.000	0.000	0.000
176	A	250	LEU	0	-0.007	0.000	39.808	0.001	0.001	0.000	0.000	0.000	0.000
177	A	251	HIS	0	-0.008	0.007	43.190	0.002	0.002	0.000	0.000	0.000	0.000
178	A	252	ILE	0	0.033	0.007	45.711	0.001	0.001	0.000	0.000	0.000	0.000
179	A	253	HIS	0	-0.024	-0.019	46.803	0.003	0.003	0.000	0.000	0.000	0.000
180	A	254	ASN	0	-0.023	-0.019	50.850	0.001	0.001	0.000	0.000	0.000	0.000
181	A	255	ILE	0	-0.009	0.012	50.971	0.001	0.001	0.000	0.000	0.000	0.000
182	A	256	ARG	1	0.920	0.959	53.572	0.014	0.014	0.000	0.000	0.000	0.000
183	A	257	SER	0	0.014	0.013	54.496	0.000	0.000	0.000	0.000	0.000	0.000
184	A	258	THR	0	-0.055	-0.046	53.753	0.001	0.001	0.000	0.000	0.000	0.000
185	A	259	GLY	0	-0.033	-0.017	56.337	0.000	0.000	0.000	0.000	0.000	0.000
186	A	260	SER	0	-0.070	-0.019	59.058	0.000	0.000	0.000	0.000	0.000	0.000
187	A	261	TYR	0	0.016	0.001	61.313	0.000	0.000	0.000	0.000	0.000	0.000
188	A	262	ILE	0	-0.012	-0.015	59.962	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	263	ALA	0	0.027	0.007	63.866	0.000	0.000	0.000	0.000	0.000	0.000
190	A	264	GLY	0	-0.019	-0.014	64.926	0.000	0.000	0.000	0.000	0.000	0.000
191	A	265	THR	0	-0.014	-0.008	64.659	0.000	0.000	0.000	0.000	0.000	0.000
192	A	266	ASN	0	0.023	0.024	65.771	0.000	0.000	0.000	0.000	0.000	0.000
193	A	267	GLY	0	-0.037	-0.020	64.542	0.000	0.000	0.000	0.000	0.000	0.000
194	A	268	THR	0	0.005	0.001	59.967	0.000	0.000	0.000	0.000	0.000	0.000
195	A	269	SER	0	0.044	0.053	56.367	0.000	0.000	0.000	0.000	0.000	0.000
196	A	270	ASN	0	0.026	-0.006	54.781	0.001	0.001	0.000	0.000	0.000	0.000
197	A	271	GLY	0	0.011	0.018	53.325	0.000	0.000	0.000	0.000	0.000	0.000
198	A	272	LEU	0	0.012	0.005	48.296	0.000	0.000	0.000	0.000	0.000	0.000
199	A	273	ILE	0	0.023	0.042	46.442	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	274	PRO	0	0.006	-0.007	47.294	0.000	0.000	0.000	0.000	0.000	0.000
201	A	275	MET	0	0.061	0.037	47.659	0.000	0.000	0.000	0.000	0.000	0.000
202	A	276	ILE	0	0.012	0.000	43.082	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	277	ARG	1	0.936	0.959	44.160	0.011	0.011	0.000	0.000	0.000	0.000
204	A	278	VAL	0	-0.019	0.003	44.638	0.000	0.000	0.000	0.000	0.000	0.000
205	A	279	PHE	0	0.045	0.008	42.950	0.000	0.000	0.000	0.000	0.000	0.000
206	A	280	ASN	0	-0.007	-0.007	38.757	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	281	ASN	0	-0.082	-0.046	40.195	0.001	0.001	0.000	0.000	0.000	0.000
208	A	282	THR	0	0.003	-0.010	41.733	0.001	0.001	0.000	0.000	0.000	0.000
209	A	283	ALA	0	0.043	0.036	37.668	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	284	ARG	1	0.906	0.944	36.721	0.015	0.015	0.000	0.000	0.000	0.000
211	A	285	TYR	0	-0.082	-0.027	37.695	0.000	0.000	0.000	0.000	0.000	0.000
212	A	286	VAL	0	-0.041	-0.006	38.901	0.001	0.001	0.000	0.000	0.000	0.000
213	A	287	ASP	-1	-0.839	-0.926	33.575	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	288	NME	0	-0.068	-0.025	33.384	0.002	0.002	0.000	0.000	0.000	0.000
215	A	294	ACE	0	-0.058	-0.044	29.078	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	295	GLY	0	0.107	0.048	29.809	0.000	0.000	0.000	0.000	0.000	0.000
217	A	296	ALA	0	-0.034	0.013	31.466	0.002	0.002	0.000	0.000	0.000	0.000
218	A	297	PHE	0	0.048	0.002	33.390	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	298	ALA	0	-0.031	0.005	36.207	0.001	0.001	0.000	0.000	0.000	0.000
220	A	299	LEU	0	-0.021	-0.009	37.831	0.001	0.001	0.000	0.000	0.000	0.000
221	A	300	TYR	0	0.019	-0.027	37.737	0.000	0.000	0.000	0.000	0.000	0.000
222	A	301	LEU	0	-0.010	-0.014	43.370	0.002	0.002	0.000	0.000	0.000	0.000
223	A	302	GLU	-1	-0.773	-0.874	45.992	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	303	PRO	0	0.021	0.000	47.315	0.001	0.001	0.000	0.000	0.000	0.000
225	A	304	TRP	0	-0.003	0.014	49.145	0.002	0.002	0.000	0.000	0.000	0.000
226	A	305	HIS	0	0.010	0.003	50.663	0.001	0.001	0.000	0.000	0.000	0.000
227	A	306	ALA	0	0.000	-0.020	52.105	0.000	0.000	0.000	0.000	0.000	0.000
228	A	307	ASP	-1	-0.779	-0.885	50.472	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	308	ILE	0	-0.059	-0.022	46.381	0.000	0.000	0.000	0.000	0.000	0.000
230	A	309	PHE	0	-0.019	-0.026	47.024	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	310	ASP	-1	-0.870	-0.929	46.427	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	311	PHE	0	-0.074	-0.030	42.795	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	312	ILE	0	-0.032	-0.028	42.335	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	313	ASP	-1	-0.835	-0.914	41.094	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	314	ILE	0	-0.068	-0.019	39.498	0.001	0.001	0.000	0.000	0.000	0.000
236	A	315	ARG	1	0.915	0.946	31.711	0.034	0.034	0.000	0.000	0.000	0.000
237	A	316	LYS	1	0.886	0.952	36.622	0.017	0.017	0.000	0.000	0.000	0.000
238	A	317	ASN	0	-0.035	-0.023	36.788	0.000	0.000	0.000	0.000	0.000	0.000
239	A	318	HIS	0	0.034	0.011	38.718	0.000	0.000	0.000	0.000	0.000	0.000
240	A	319	GLY	0	-0.068	-0.015	42.096	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	320	LYS	1	0.957	0.979	45.135	0.009	0.009	0.000	0.000	0.000	0.000
242	A	321	GLU	-1	-0.852	-0.933	45.163	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	322	GLU	-1	-1.008	-1.002	45.451	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	323	ILE	0	-0.049	-0.038	46.070	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	324	ARG	1	0.954	0.980	40.682	0.013	0.013	0.000	0.000	0.000	0.000
246	A	325	ALA	0	-0.011	-0.023	39.836	0.000	0.000	0.000	0.000	0.000	0.000
247	A	326	ARG	1	0.909	0.966	32.978	0.013	0.013	0.000	0.000	0.000	0.000
248	A	327	ASP	-1	-0.919	-0.963	32.874	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	328	LEU	0	0.002	0.013	35.094	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	329	PHE	0	-0.016	-0.025	30.667	0.001	0.001	0.000	0.000	0.000	0.000
251	A	330	PRO	0	0.034	0.043	36.402	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	331	ALA	0	0.023	0.000	38.358	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	332	LEU	0	-0.009	-0.017	40.071	0.002	0.002	0.000	0.000	0.000	0.000
254	A	333	TRP	0	-0.005	-0.004	42.387	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	334	ILE	0	-0.007	-0.026	43.670	0.002	0.002	0.000	0.000	0.000	0.000
256	A	335	PRO	0	0.024	0.024	46.585	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	336	ASP	-1	-0.749	-0.899	48.944	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	337	LEU	0	-0.003	0.000	50.597	0.001	0.001	0.000	0.000	0.000	0.000
259	A	338	PHE	0	-0.040	-0.006	46.893	0.001	0.001	0.000	0.000	0.000	0.000
260	A	339	MET	0	-0.014	0.002	44.732	0.001	0.001	0.000	0.000	0.000	0.000
261	A	340	LYS	1	0.929	0.962	49.399	0.024	0.024	0.000	0.000	0.000	0.000
262	A	341	ARG	1	0.823	0.892	52.766	0.019	0.019	0.000	0.000	0.000	0.000
263	A	342	VAL	0	-0.023	-0.013	48.173	0.001	0.001	0.000	0.000	0.000	0.000
264	A	343	GLU	-1	-0.840	-0.894	50.557	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	344	GLU	-1	-0.977	-0.992	51.827	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	345	ASN	0	-0.086	-0.044	54.066	0.001	0.001	0.000	0.000	0.000	0.000
267	A	346	GLY	0	0.067	0.049	55.292	0.001	0.001	0.000	0.000	0.000	0.000
268	A	347	THR	0	-0.045	-0.033	56.586	0.000	0.000	0.000	0.000	0.000	0.000
269	A	348	TRP	0	0.016	-0.012	51.876	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	349	THR	0	0.015	-0.014	56.177	0.001	0.001	0.000	0.000	0.000	0.000
271	A	350	LEU	0	-0.025	0.007	52.954	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	351	PHE	0	0.050	0.004	55.932	0.001	0.001	0.000	0.000	0.000	0.000
273	A	352	SER	0	0.019	0.043	55.989	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	353	PRO	0	0.075	0.019	55.114	0.000	0.000	0.000	0.000	0.000	0.000
275	A	354	THR	0	-0.059	-0.045	57.741	0.000	0.000	0.000	0.000	0.000	0.000
276	A	355	SER	0	0.000	-0.004	60.940	0.000	0.000	0.000	0.000	0.000	0.000
277	A	356	ALA	0	-0.039	-0.009	59.238	0.000	0.000	0.000	0.000	0.000	0.000
278	A	357	PRO	0	0.052	0.035	59.216	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	358	GLY	0	0.067	0.030	58.496	0.000	0.000	0.000	0.000	0.000	0.000
280	A	359	LEU	0	0.011	0.026	55.294	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	360	SER	0	-0.040	-0.028	51.550	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	361	ASP	-1	-0.925	-0.975	52.668	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	362	CYS	0	0.010	0.038	54.987	0.000	0.000	0.000	0.000	0.000	0.000
284	A	363	TYR	0	-0.012	-0.047	51.945	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	364	GLY	0	0.005	-0.003	53.236	0.001	0.001	0.000	0.000	0.000	0.000
286	A	365	ASP	-1	-0.865	-0.940	54.775	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	366	GLU	-1	-0.953	-0.970	58.435	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	367	PHE	0	-0.027	-0.021	54.449	0.001	0.001	0.000	0.000	0.000	0.000
289	A	368	GLU	-1	-0.890	-0.953	55.509	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	369	ALA	0	-0.002	0.004	58.725	0.001	0.001	0.000	0.000	0.000	0.000
291	A	370	LEU	0	-0.031	-0.020	59.564	0.001	0.001	0.000	0.000	0.000	0.000
292	A	371	TYR	0	-0.018	-0.018	55.922	0.001	0.001	0.000	0.000	0.000	0.000
293	A	372	THR	0	0.018	0.004	59.882	0.001	0.001	0.000	0.000	0.000	0.000
294	A	373	ARG	1	0.857	0.938	62.403	0.016	0.016	0.000	0.000	0.000	0.000
295	A	374	TYR	0	-0.034	-0.050	60.573	0.001	0.001	0.000	0.000	0.000	0.000
296	A	375	GLU	-1	-0.780	-0.871	59.763	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	376	LYS	1	0.916	0.948	63.267	0.014	0.014	0.000	0.000	0.000	0.000
298	A	377	GLU	-1	-0.857	-0.918	66.722	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	378	GLY	0	0.005	0.010	65.859	0.000	0.000	0.000	0.000	0.000	0.000
300	A	379	ARG	1	0.805	0.917	63.533	0.014	0.014	0.000	0.000	0.000	0.000
301	A	380	GLY	0	0.019	0.009	60.884	0.000	0.000	0.000	0.000	0.000	0.000
302	A	381	LYS	1	0.932	0.977	57.123	0.013	0.013	0.000	0.000	0.000	0.000
303	A	382	THR	0	-0.019	-0.008	58.649	0.000	0.000	0.000	0.000	0.000	0.000
304	A	383	ILE	0	-0.051	-0.025	54.220	0.001	0.001	0.000	0.000	0.000	0.000
305	A	384	LYS	1	0.971	0.983	55.306	0.013	0.013	0.000	0.000	0.000	0.000
306	A	385	ALA	0	0.054	0.019	52.601	0.000	0.000	0.000	0.000	0.000	0.000
307	A	386	GLN	0	0.008	-0.013	50.062	0.000	0.000	0.000	0.000	0.000	0.000
308	A	387	LYS	1	0.900	0.979	49.739	0.013	0.013	0.000	0.000	0.000	0.000
309	A	388	LEU	0	0.030	0.006	47.554	0.000	0.000	0.000	0.000	0.000	0.000
310	A	389	TRP	0	0.019	0.016	42.917	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	390	TYR	0	-0.031	-0.022	45.155	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	391	SER	0	0.037	0.007	44.421	0.000	0.000	0.000	0.000	0.000	0.000
313	A	392	ILE	0	0.003	0.003	41.620	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	393	LEU	0	-0.040	-0.020	40.570	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	394	GLU	-1	-0.898	-0.948	39.507	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	395	ALA	0	0.038	0.032	39.007	0.000	0.000	0.000	0.000	0.000	0.000
317	A	396	GLN	0	-0.014	0.007	36.474	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	397	THR	0	-0.049	-0.030	34.961	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	398	GLU	-1	-0.935	-0.972	34.370	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	399	THR	0	-0.067	-0.031	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	400	GLY	0	-0.013	0.003	32.066	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	401	THR	0	-0.126	-0.040	33.086	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	402	PRO	0	0.050	-0.004	36.044	0.002	0.002	0.000	0.000	0.000	0.000
324	A	403	PHE	0	0.022	-0.002	32.792	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	404	VAL	0	-0.034	-0.016	37.210	0.003	0.003	0.000	0.000	0.000	0.000
326	A	405	VAL	0	0.018	0.005	38.587	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	406	TYR	0	0.004	-0.020	40.998	0.002	0.002	0.000	0.000	0.000	0.000
328	A	407	LYS	1	0.872	0.952	44.259	0.025	0.025	0.000	0.000	0.000	0.000
329	A	408	ASP	-1	-0.728	-0.866	46.891	-0.028	-0.028	0.000	0.000	0.000	0.000
330	A	409	ALA	0	-0.038	0.001	44.700	0.000	0.000	0.000	0.000	0.000	0.000
331	A	410	CYS	0	-0.030	-0.019	43.022	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	411	ASN	0	0.003	0.012	45.218	0.000	0.000	0.000	0.000	0.000	0.000
333	A	412	ARG	1	0.942	0.968	48.741	0.032	0.032	0.000	0.000	0.000	0.000
334	A	413	LYS	1	0.841	0.964	44.337	0.041	0.041	0.000	0.000	0.000	0.000
335	A	414	SER	0	0.072	0.043	45.664	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	415	ASN	0	0.056	0.011	46.450	0.003	0.003	0.000	0.000	0.000	0.000
337	A	416	GLN	0	0.073	0.021	45.297	0.002	0.002	0.000	0.000	0.000	0.000
338	A	417	LYS	1	0.841	0.922	49.003	0.033	0.033	0.000	0.000	0.000	0.000
339	A	418	ASN	0	-0.031	-0.009	51.595	0.000	0.000	0.000	0.000	0.000	0.000
340	A	419	LEU	0	-0.073	-0.025	49.240	0.001	0.001	0.000	0.000	0.000	0.000
341	A	420	GLY	0	0.061	0.040	52.997	0.001	0.001	0.000	0.000	0.000	0.000
342	A	421	VAL	0	-0.053	-0.020	50.866	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	422	ILE	0	-0.002	-0.008	45.211	0.000	0.000	0.000	0.000	0.000	0.000
344	A	423	LYS	1	0.886	0.939	47.613	0.027	0.027	0.000	0.000	0.000	0.000
345	A	424	SER	0	-0.006	0.007	42.563	0.001	0.001	0.000	0.000	0.000	0.000
346	A	425	SER	0	0.005	0.010	38.451	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	426	ASN	0	0.004	-0.026	33.811	0.003	0.003	0.000	0.000	0.000	0.000
348	A	427	LEU	0	-0.011	-0.006	31.649	0.000	0.000	0.000	0.000	0.000	0.000
349	A	428	CYS	0	-0.068	-0.046	30.036	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	429	CYS	0	-0.011	0.020	32.577	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	430	GLU	-1	-0.746	-0.870	32.877	-0.071	-0.071	0.000	0.000	0.000	0.000
352	A	431	ILE	0	-0.043	-0.022	35.185	0.002	0.002	0.000	0.000	0.000	0.000
353	A	432	VAL	0	0.001	0.002	37.915	0.003	0.003	0.000	0.000	0.000	0.000
354	A	433	GLH	0	-0.048	-0.061	40.368	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	434	TYR	0	0.004	-0.003	43.709	0.001	0.001	0.000	0.000	0.000	0.000
356	A	435	SER	0	-0.004	0.010	45.656	0.000	0.000	0.000	0.000	0.000	0.000
357	A	436	ALA	0	-0.020	-0.019	47.708	0.001	0.001	0.000	0.000	0.000	0.000
358	A	437	PRO	0	0.018	0.006	50.198	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	438	ASP	-1	-0.877	-0.943	51.553	-0.026	-0.026	0.000	0.000	0.000	0.000
360	A	439	GLU	-1	-0.906	-0.929	48.734	-0.032	-0.032	0.000	0.000	0.000	0.000
361	A	440	THR	0	-0.040	-0.036	43.214	0.000	0.000	0.000	0.000	0.000	0.000
362	A	441	ALA	0	0.012	0.005	42.669	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	442	VAL	0	0.034	0.031	38.794	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	444	ASN	0	0.022	-0.002	35.817	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	445	LEU	0	0.010	0.000	31.055	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	446	ALA	0	-0.002	-0.001	29.596	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	447	SER	0	-0.039	-0.010	25.968	0.001	0.001	0.000	0.000	0.000	0.000
368	A	448	VAL	0	0.016	0.005	27.303	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	449	ALA	0	0.013	-0.003	22.708	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	450	LEU	0	-0.022	0.001	24.560	0.002	0.002	0.000	0.000	0.000	0.000
371	A	451	PRO	0	0.064	0.043	20.775	0.010	0.010	0.000	0.000	0.000	0.000
372	A	452	ALA	0	-0.018	0.002	23.296	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	453	PHE	0	-0.022	-0.020	24.266	0.011	0.011	0.000	0.000	0.000	0.000
374	A	454	ILE	0	-0.031	0.007	23.412	0.012	0.012	0.000	0.000	0.000	0.000
375	A	455	GLU	-1	-0.853	-0.926	26.196	-0.105	-0.105	0.000	0.000	0.000	0.000
376	A	456	THR	0	-0.095	-0.038	25.650	0.001	0.001	0.000	0.000	0.000	0.000
377	A	457	SER	0	-0.037	-0.018	28.127	0.005	0.005	0.000	0.000	0.000	0.000
378	A	458	GLU	-1	-0.892	-0.929	31.650	-0.068	-0.068	0.000	0.000	0.000	0.000
379	A	459	ASP	-1	-0.954	-0.976	32.867	-0.061	-0.061	0.000	0.000	0.000	0.000
380	A	460	GLY	0	0.010	0.011	31.729	0.003	0.003	0.000	0.000	0.000	0.000
381	A	461	LYS	1	0.905	0.953	22.474	0.115	0.115	0.000	0.000	0.000	0.000
382	A	462	THR	0	-0.005	-0.019	28.804	0.004	0.004	0.000	0.000	0.000	0.000
383	A	463	SER	0	0.006	0.009	25.919	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	464	THR	0	0.046	0.024	28.214	0.002	0.002	0.000	0.000	0.000	0.000
385	A	465	TYR	0	-0.025	-0.056	26.953	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	466	ASN	0	0.012	-0.010	30.403	0.014	0.014	0.000	0.000	0.000	0.000
387	A	467	PHE	0	0.041	-0.015	32.395	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	468	LYS	1	0.948	0.978	34.653	0.065	0.065	0.000	0.000	0.000	0.000
389	A	469	LYS	1	1.010	1.002	31.131	0.098	0.098	0.000	0.000	0.000	0.000
390	A	470	LEU	0	-0.026	0.010	30.130	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	471	HIS	0	0.020	0.033	32.631	0.003	0.003	0.000	0.000	0.000	0.000
392	A	472	GLU	-1	-0.934	-0.974	34.588	-0.076	-0.076	0.000	0.000	0.000	0.000
393	A	473	ILE	0	0.025	0.018	29.578	0.001	0.001	0.000	0.000	0.000	0.000
394	A	474	ALA	0	0.018	0.012	32.960	0.001	0.001	0.000	0.000	0.000	0.000
395	A	475	LYS	1	0.816	0.931	34.571	0.061	0.061	0.000	0.000	0.000	0.000
396	A	476	VAL	0	0.008	0.006	33.646	0.003	0.003	0.000	0.000	0.000	0.000
397	A	477	VAL	0	-0.019	-0.017	31.064	0.002	0.002	0.000	0.000	0.000	0.000
398	A	478	THR	0	-0.006	-0.031	34.186	0.003	0.003	0.000	0.000	0.000	0.000
399	A	479	ARG	1	0.916	0.970	37.654	0.064	0.064	0.000	0.000	0.000	0.000
400	A	480	ASN	0	-0.016	-0.017	32.665	0.007	0.007	0.000	0.000	0.000	0.000
401	A	481	LEU	0	-0.003	-0.003	33.420	0.003	0.003	0.000	0.000	0.000	0.000
402	A	482	ASN	0	0.008	0.000	37.120	0.006	0.006	0.000	0.000	0.000	0.000
403	A	483	ARG	1	0.935	0.970	38.658	0.054	0.054	0.000	0.000	0.000	0.000
404	A	484	VAL	0	-0.022	-0.019	34.976	0.002	0.002	0.000	0.000	0.000	0.000
405	A	485	ILE	0	-0.030	-0.006	38.325	0.002	0.002	0.000	0.000	0.000	0.000
406	A	486	ASP	-1	-0.818	-0.883	41.308	-0.041	-0.041	0.000	0.000	0.000	0.000
407	A	487	ARG	1	0.755	0.893	38.870	0.052	0.052	0.000	0.000	0.000	0.000
408	A	488	ASN	0	0.024	0.035	38.045	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	489	TYR	0	-0.019	-0.020	39.380	0.004	0.004	0.000	0.000	0.000	0.000
410	A	490	TYR	0	-0.024	-0.053	40.270	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	491	PRO	0	-0.045	-0.009	40.000	0.002	0.002	0.000	0.000	0.000	0.000
412	A	492	VAL	0	-0.003	0.004	42.810	0.002	0.002	0.000	0.000	0.000	0.000
413	A	493	GLU	-1	-0.795	-0.890	45.900	-0.030	-0.030	0.000	0.000	0.000	0.000
414	A	494	GLU	-1	-0.768	-0.884	47.367	-0.029	-0.029	0.000	0.000	0.000	0.000
415	A	495	ALA	0	0.004	0.000	42.943	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	496	ARG	1	0.828	0.910	45.002	0.029	0.029	0.000	0.000	0.000	0.000
417	A	497	LYS	1	0.928	0.974	46.524	0.027	0.027	0.000	0.000	0.000	0.000
418	A	498	SER	0	0.021	0.019	45.705	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	499	ASN	0	0.024	-0.020	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	500	MET	0	-0.088	-0.036	44.963	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	501	ARG	1	0.921	0.993	47.718	0.029	0.029	0.000	0.000	0.000	0.000
422	A	502	HIS	0	0.001	-0.056	46.878	0.000	0.000	0.000	0.000	0.000	0.000
423	A	503	ARG	1	0.816	0.915	43.750	0.043	0.043	0.000	0.000	0.000	0.000
424	A	504	PRO	0	-0.017	0.022	41.610	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	505	ILE	0	-0.035	-0.006	37.534	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	506	ALA	0	-0.010	-0.017	34.858	0.001	0.001	0.000	0.000	0.000	0.000
427	A	507	LEU	0	-0.009	0.002	32.978	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	508	GLY	0	0.025	-0.019	30.290	0.003	0.003	0.000	0.000	0.000	0.000
429	A	509	VAL	0	-0.048	-0.023	27.078	0.000	0.000	0.000	0.000	0.000	0.000
430	A	510	GLN	0	0.025	0.009	21.140	-0.021	-0.021	0.000	0.000	0.000	0.000
431	A	511	GLY	0	0.071	0.039	21.194	0.001	0.001	0.000	0.000	0.000	0.000
432	A	512	LEU	0	-0.009	0.024	22.014	0.003	0.003	0.000	0.000	0.000	0.000
433	A	513	ALA	0	0.006	0.002	21.018	0.001	0.001	0.000	0.000	0.000	0.000
434	A	514	ASP	-1	-0.800	-0.877	17.742	-0.280	-0.280	0.000	0.000	0.000	0.000
435	A	515	THR	0	0.010	-0.017	20.513	0.003	0.003	0.000	0.000	0.000	0.000
436	A	516	PHE	0	-0.023	-0.003	23.789	0.008	0.008	0.000	0.000	0.000	0.000
437	A	517	MET	0	0.020	0.029	17.814	0.000	0.000	0.000	0.000	0.000	0.000
438	A	518	LEU	0	-0.025	-0.018	19.156	0.000	0.000	0.000	0.000	0.000	0.000
439	A	519	LEU	0	-0.047	-0.013	21.938	0.008	0.008	0.000	0.000	0.000	0.000
440	A	520	ARG	1	0.802	0.898	20.255	0.149	0.149	0.000	0.000	0.000	0.000
441	A	521	LEU	0	0.014	0.005	25.272	0.011	0.011	0.000	0.000	0.000	0.000
442	A	522	PRO	0	0.052	0.019	26.010	-0.008	-0.008	0.000	0.000	0.000	0.000
443	A	523	PHE	0	0.000	-0.004	25.164	0.006	0.006	0.000	0.000	0.000	0.000
444	A	524	ASP	-1	-0.905	-0.962	27.636	-0.068	-0.068	0.000	0.000	0.000	0.000
445	A	525	SER	0	-0.014	0.013	30.022	0.006	0.006	0.000	0.000	0.000	0.000
446	A	526	GLU	-1	-0.869	-0.949	32.009	-0.056	-0.056	0.000	0.000	0.000	0.000
447	A	527	GLU	-1	-0.875	-0.948	31.794	-0.066	-0.066	0.000	0.000	0.000	0.000
448	A	528	ALA	0	-0.004	0.001	29.197	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	529	ARG	1	0.892	0.954	30.987	0.053	0.053	0.000	0.000	0.000	0.000
450	A	530	LEU	0	-0.020	-0.004	34.069	0.001	0.001	0.000	0.000	0.000	0.000
451	A	531	LEU	0	0.036	0.017	28.735	0.000	0.000	0.000	0.000	0.000	0.000
452	A	532	ASN	0	-0.014	-0.013	31.804	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	533	ILE	0	-0.005	-0.005	32.731	0.000	0.000	0.000	0.000	0.000	0.000
454	A	534	GLN	0	0.024	0.018	35.101	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	535	ILE	0	0.022	0.013	29.231	0.001	0.001	0.000	0.000	0.000	0.000
456	A	536	PHE	0	0.002	-0.027	30.662	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	537	GLU	-1	-0.755	-0.859	35.260	-0.053	-0.053	0.000	0.000	0.000	0.000
458	A	538	THR	0	-0.037	-0.019	34.949	0.002	0.002	0.000	0.000	0.000	0.000
459	A	539	ILE	0	0.033	0.013	31.507	0.001	0.001	0.000	0.000	0.000	0.000
460	A	540	TYR	0	0.037	0.019	35.984	0.003	0.003	0.000	0.000	0.000	0.000
461	A	541	HIS	1	0.825	0.900	39.166	0.057	0.057	0.000	0.000	0.000	0.000
462	A	542	ALA	0	-0.006	0.005	37.465	0.002	0.002	0.000	0.000	0.000	0.000
463	A	543	SER	0	-0.024	-0.011	37.856	0.003	0.003	0.000	0.000	0.000	0.000
464	A	544	MET	0	0.028	0.009	39.725	0.003	0.003	0.000	0.000	0.000	0.000
465	A	545	GLU	-1	-0.845	-0.924	42.742	-0.051	-0.051	0.000	0.000	0.000	0.000
466	A	546	ALA	0	-0.032	-0.027	40.500	0.002	0.002	0.000	0.000	0.000	0.000
467	A	547	SER	0	-0.017	-0.016	42.567	0.003	0.003	0.000	0.000	0.000	0.000
468	A	548	CYS	0	-0.012	-0.001	44.231	0.002	0.002	0.000	0.000	0.000	0.000
469	A	549	GLU	-1	-0.797	-0.912	44.054	-0.050	-0.050	0.000	0.000	0.000	0.000
470	A	550	LEU	0	-0.057	-0.047	42.329	0.001	0.001	0.000	0.000	0.000	0.000
471	A	551	ALA	0	-0.004	0.029	46.793	0.001	0.001	0.000	0.000	0.000	0.000
472	A	552	GLN	0	-0.072	-0.026	49.833	0.001	0.001	0.000	0.000	0.000	0.000
473	A	553	LYS	1	0.861	0.935	45.878	0.046	0.046	0.000	0.000	0.000	0.000
474	A	554	ASP	-1	-0.922	-0.958	47.873	-0.039	-0.039	0.000	0.000	0.000	0.000
475	A	555	GLY	0	0.006	0.017	51.093	0.001	0.001	0.000	0.000	0.000	0.000
476	A	556	PRO	0	-0.015	-0.019	50.898	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	557	TYR	0	-0.016	0.019	48.457	0.001	0.001	0.000	0.000	0.000	0.000
478	A	558	GLU	-1	-0.882	-0.961	50.546	-0.029	-0.029	0.000	0.000	0.000	0.000
479	A	559	THR	0	-0.045	-0.023	50.539	0.002	0.002	0.000	0.000	0.000	0.000
480	A	560	PHE	0	-0.008	0.015	51.032	0.000	0.000	0.000	0.000	0.000	0.000
481	A	561	GLN	0	0.017	0.022	53.022	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	562	GLY	0	0.029	0.016	56.688	0.001	0.001	0.000	0.000	0.000	0.000
483	A	563	SER	0	-0.026	-0.014	51.447	0.000	0.000	0.000	0.000	0.000	0.000
484	A	564	PRO	0	-0.005	0.013	50.428	0.001	0.001	0.000	0.000	0.000	0.000
485	A	565	ALA	0	0.071	0.023	49.034	0.000	0.000	0.000	0.000	0.000	0.000
486	A	566	SER	0	-0.104	-0.068	51.070	0.001	0.001	0.000	0.000	0.000	0.000
487	A	567	GLN	0	-0.001	-0.002	54.464	0.001	0.001	0.000	0.000	0.000	0.000
488	A	568	GLY	0	-0.010	-0.012	53.033	0.000	0.000	0.000	0.000	0.000	0.000
489	A	569	ILE	0	-0.074	-0.030	50.750	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	570	LEU	0	0.007	-0.005	46.683	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	571	GLN	0	0.031	0.005	42.256	0.001	0.001	0.000	0.000	0.000	0.000
492	A	572	PHE	0	0.074	0.014	43.635	0.001	0.001	0.000	0.000	0.000	0.000
493	A	573	ASP	-1	-0.811	-0.889	45.692	-0.036	-0.036	0.000	0.000	0.000	0.000
494	A	574	MET	0	-0.075	-0.021	47.671	0.001	0.001	0.000	0.000	0.000	0.000
495	A	575	TRP	0	-0.102	-0.066	41.480	0.000	0.000	0.000	0.000	0.000	0.000
496	A	576	ASP	-1	-0.930	-0.951	47.372	-0.032	-0.032	0.000	0.000	0.000	0.000
497	A	577	GLN	0	-0.042	-0.024	44.422	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	578	LYS	1	0.919	0.959	48.153	0.034	0.034	0.000	0.000	0.000	0.000
499	A	579	PRO	0	-0.008	0.006	44.728	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	580	TYR	0	-0.009	-0.022	40.671	0.000	0.000	0.000	0.000	0.000	0.000
501	A	581	GLY	0	0.007	0.013	43.519	0.001	0.001	0.000	0.000	0.000	0.000
502	A	582	MET	0	-0.054	-0.009	37.319	0.000	0.000	0.000	0.000	0.000	0.000
503	A	583	TRP	0	-0.058	-0.026	37.828	0.000	0.000	0.000	0.000	0.000	0.000
504	A	584	ASP	-1	-0.820	-0.870	43.737	-0.038	-0.038	0.000	0.000	0.000	0.000
505	A	585	TRP	0	0.008	-0.047	41.987	0.000	0.000	0.000	0.000	0.000	0.000
506	A	586	ASP	-1	-0.906	-0.938	48.061	-0.035	-0.035	0.000	0.000	0.000	0.000
507	A	587	THR	0	-0.068	-0.073	49.789	0.002	0.002	0.000	0.000	0.000	0.000
508	A	588	LEU	0	0.017	0.025	44.937	0.001	0.001	0.000	0.000	0.000	0.000
509	A	589	ARG	1	0.863	0.940	49.236	0.038	0.038	0.000	0.000	0.000	0.000
510	A	590	LYS	1	0.951	0.974	51.343	0.035	0.035	0.000	0.000	0.000	0.000
511	A	591	ASP	-1	-0.916	-0.971	50.796	-0.036	-0.036	0.000	0.000	0.000	0.000
512	A	592	ILE	0	-0.009	-0.002	47.424	0.001	0.001	0.000	0.000	0.000	0.000
513	A	593	MET	0	-0.047	-0.004	51.656	0.001	0.001	0.000	0.000	0.000	0.000
514	A	594	LYS	1	0.846	0.941	55.153	0.029	0.029	0.000	0.000	0.000	0.000
515	A	595	HIS	0	-0.001	-0.033	52.616	0.002	0.002	0.000	0.000	0.000	0.000
516	A	596	GLY	0	0.037	0.028	52.292	0.000	0.000	0.000	0.000	0.000	0.000
517	A	597	VAL	0	0.002	-0.027	46.758	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	598	ARG	1	0.922	0.970	45.375	0.041	0.041	0.000	0.000	0.000	0.000
519	A	599	ASN	0	-0.040	-0.032	42.691	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	600	SER	0	-0.023	-0.004	44.992	0.000	0.000	0.000	0.000	0.000	0.000
521	A	601	LEU	0	-0.035	-0.017	41.719	0.000	0.000	0.000	0.000	0.000	0.000
522	A	602	THR	0	0.010	-0.037	39.371	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	603	MET	0	-0.018	0.013	35.312	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	604	ALA	0	0.006	-0.017	34.795	0.004	0.004	0.000	0.000	0.000	0.000
525	A	605	PRO	0	0.003	0.007	30.725	-0.005	-0.005	0.000	0.000	0.000	0.000
526	A	606	MET	0	0.028	0.050	28.098	0.004	0.004	0.000	0.000	0.000	0.000
527	A	607	PRO	0	-0.007	-0.034	26.417	-0.007	-0.007	0.000	0.000	0.000	0.000
528	A	608	THR	0	0.002	-0.010	23.264	-0.006	-0.006	0.000	0.000	0.000	0.000
529	A	609	ALA	0	0.035	0.028	21.413	-0.014	-0.014	0.000	0.000	0.000	0.000
530	A	610	SER	0	0.035	0.021	19.837	-0.017	-0.017	0.000	0.000	0.000	0.000
531	A	611	THR	0	-0.002	-0.021	19.698	-0.022	-0.022	0.000	0.000	0.000	0.000
532	A	612	SER	0	0.020	0.015	19.913	-0.015	-0.015	0.000	0.000	0.000	0.000
533	A	613	GLN	0	0.050	0.034	13.664	0.002	0.002	0.000	0.000	0.000	0.000
534	A	614	ILE	0	-0.097	-0.047	15.331	-0.057	-0.057	0.000	0.000	0.000	0.000
535	A	615	LEU	0	-0.013	-0.019	16.775	-0.030	-0.030	0.000	0.000	0.000	0.000
536	A	616	GLY	0	-0.087	-0.028	14.474	-0.028	-0.028	0.000	0.000	0.000	0.000
537	A	617	TYR	0	-0.003	-0.011	15.121	-0.007	-0.007	0.000	0.000	0.000	0.000
538	A	618	ASN	0	0.045	0.021	17.486	-0.015	-0.015	0.000	0.000	0.000	0.000
539	A	619	GLU	-1	-0.915	-0.953	18.663	-0.192	-0.192	0.000	0.000	0.000	0.000
540	A	620	CYS	0	0.003	0.013	21.213	0.005	0.005	0.000	0.000	0.000	0.000
541	A	621	PHE	0	-0.005	-0.033	24.488	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	622	GLU	-1	-0.896	-0.954	23.541	-0.104	-0.104	0.000	0.000	0.000	0.000
543	A	623	PRO	0	-0.018	-0.020	23.380	-0.013	-0.013	0.000	0.000	0.000	0.000
544	A	624	VAL	0	0.034	0.031	17.840	0.001	0.001	0.000	0.000	0.000	0.000
545	A	625	THR	0	-0.012	-0.018	19.252	0.018	0.018	0.000	0.000	0.000	0.000
546	A	626	SER	0	0.035	0.020	15.474	0.021	0.021	0.000	0.000	0.000	0.000
547	A	627	ASN	0	0.007	0.014	14.588	-0.052	-0.052	0.000	0.000	0.000	0.000
548	A	628	MET	0	-0.026	-0.011	9.386	-0.072	-0.072	0.000	0.000	0.000	0.000
549	A	629	TYR	0	-0.006	-0.001	10.320	0.041	0.041	0.000	0.000	0.000	0.000
550	A	630	SER	0	-0.031	-0.026	9.609	-0.022	-0.022	0.000	0.000	0.000	0.000
551	A	631	NME	0	0.024	0.028	10.016	0.002	0.002	0.000	0.000	0.000	0.000
552	A	637	ACE	0	-0.007	-0.016	4.062	0.050	0.089	0.001	-0.017	-0.023	0.000
553	A	638	PHE	0	-0.028	-0.040	4.913	-0.144	-0.133	0.000	-0.004	-0.007	0.000
554	A	639	GLN	0	0.034	0.029	4.950	0.409	0.409	0.000	0.000	0.000	0.000
555	A	640	VAL	0	-0.010	0.010	4.780	-0.095	-0.051	0.000	-0.007	-0.037	0.000
556	A	641	VAL	0	0.080	0.033	6.910	0.169	0.169	0.000	0.000	0.000	0.000
557	A	642	ASN	0	-0.031	-0.021	9.627	-0.147	-0.147	0.000	0.000	0.000	0.000
558	A	643	PRO	0	0.019	-0.022	10.542	0.010	0.010	0.000	0.000	0.000	0.000
559	A	644	TYR	0	-0.033	-0.055	11.948	0.013	0.013	0.000	0.000	0.000	0.000
560	A	645	LEU	0	0.028	0.029	14.430	0.029	0.029	0.000	0.000	0.000	0.000
561	A	646	LEU	0	0.001	-0.011	8.490	0.027	0.027	0.000	0.000	0.000	0.000
562	A	647	ARG	1	0.894	0.963	12.930	0.249	0.249	0.000	0.000	0.000	0.000
563	A	648	ASP	-1	-0.750	-0.864	14.060	-0.135	-0.135	0.000	0.000	0.000	0.000
564	A	649	LEU	0	-0.033	-0.018	13.968	0.028	0.028	0.000	0.000	0.000	0.000
565	A	650	VAL	0	-0.031	-0.024	11.999	0.032	0.032	0.000	0.000	0.000	0.000
566	A	651	ASP	-1	-0.920	-0.950	15.390	-0.131	-0.131	0.000	0.000	0.000	0.000
567	A	652	LEU	0	-0.043	-0.017	18.532	0.014	0.014	0.000	0.000	0.000	0.000
568	A	653	GLY	0	-0.046	-0.021	17.676	0.013	0.013	0.000	0.000	0.000	0.000
569	A	654	ILE	0	-0.013	-0.004	18.335	0.015	0.015	0.000	0.000	0.000	0.000
570	A	655	TRP	0	-0.022	-0.019	9.324	-0.016	-0.016	0.000	0.000	0.000	0.000
571	A	656	ASP	-1	-0.847	-0.927	14.068	0.070	0.070	0.000	0.000	0.000	0.000
572	A	657	GLU	-1	-0.916	-0.979	11.947	0.262	0.262	0.000	0.000	0.000	0.000
573	A	658	GLY	0	0.014	0.018	14.572	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	659	MET	0	-0.042	-0.015	15.556	-0.019	-0.019	0.000	0.000	0.000	0.000
575	A	660	LYS	1	0.861	0.934	6.826	-0.383	-0.383	0.000	0.000	0.000	0.000
576	A	661	GLN	0	0.026	0.013	12.924	-0.012	-0.012	0.000	0.000	0.000	0.000
577	A	662	TYR	0	0.012	-0.017	15.137	-0.008	-0.008	0.000	0.000	0.000	0.000
578	A	663	LEU	0	0.021	0.014	12.209	-0.019	-0.019	0.000	0.000	0.000	0.000
579	A	664	ILE	0	-0.065	-0.033	12.125	-0.016	-0.016	0.000	0.000	0.000	0.000
580	A	665	THR	0	-0.089	-0.028	14.744	-0.003	-0.003	0.000	0.000	0.000	0.000
581	A	666	GLN	0	0.030	0.027	18.223	0.004	0.004	0.000	0.000	0.000	0.000
582	A	667	ASN	0	-0.064	-0.046	17.766	-0.006	-0.006	0.000	0.000	0.000	0.000
583	A	668	GLY	0	0.037	0.045	15.768	-0.016	-0.016	0.000	0.000	0.000	0.000
584	A	669	SER	0	-0.052	-0.020	16.525	-0.017	-0.017	0.000	0.000	0.000	0.000
585	A	670	ILE	0	0.028	0.000	17.656	0.007	0.007	0.000	0.000	0.000	0.000
586	A	671	GLN	0	-0.064	-0.055	20.230	0.013	0.013	0.000	0.000	0.000	0.000
587	A	672	GLY	0	-0.018	-0.013	23.320	0.004	0.004	0.000	0.000	0.000	0.000
588	A	673	LEU	0	0.053	0.028	18.497	0.007	0.007	0.000	0.000	0.000	0.000
589	A	674	PRO	0	-0.033	-0.011	22.958	-0.005	-0.005	0.000	0.000	0.000	0.000
590	A	675	ASN	0	0.019	0.010	22.630	-0.004	-0.004	0.000	0.000	0.000	0.000
591	A	676	VAL	0	0.017	0.018	20.008	-0.005	-0.005	0.000	0.000	0.000	0.000
592	A	677	PRO	0	0.052	0.020	22.267	0.003	0.003	0.000	0.000	0.000	0.000
593	A	678	GLN	0	0.007	-0.001	24.632	-0.003	-0.003	0.000	0.000	0.000	0.000
594	A	679	GLU	-1	-0.866	-0.935	24.761	-0.100	-0.100	0.000	0.000	0.000	0.000
595	A	680	LEU	0	0.016	0.001	19.425	-0.008	-0.008	0.000	0.000	0.000	0.000
596	A	681	LYS	1	0.795	0.896	22.425	0.035	0.035	0.000	0.000	0.000	0.000
597	A	682	ASP	-1	-0.836	-0.903	23.949	-0.065	-0.065	0.000	0.000	0.000	0.000
598	A	683	LEU	0	-0.039	0.005	21.608	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	684	TYR	0	-0.068	-0.049	18.376	-0.020	-0.020	0.000	0.000	0.000	0.000
600	A	685	LYS	1	0.865	0.932	20.543	0.069	0.069	0.000	0.000	0.000	0.000
601	A	686	THR	0	0.038	0.018	20.307	-0.017	-0.017	0.000	0.000	0.000	0.000
602	A	687	VAL	0	0.036	0.022	22.308	0.013	0.013	0.000	0.000	0.000	0.000
603	A	688	TRP	0	-0.060	-0.037	22.063	0.012	0.012	0.000	0.000	0.000	0.000
604	A	689	GLU	-1	-0.931	-0.981	23.597	-0.064	-0.064	0.000	0.000	0.000	0.000
605	A	690	ILE	0	0.032	0.039	25.602	0.003	0.003	0.000	0.000	0.000	0.000
606	A	691	SER	0	-0.033	-0.023	28.774	0.005	0.005	0.000	0.000	0.000	0.000
607	A	692	GLN	0	0.072	0.021	29.143	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	693	LYS	1	0.969	0.989	33.285	0.041	0.041	0.000	0.000	0.000	0.000
609	A	694	THR	0	0.013	0.008	32.487	0.002	0.002	0.000	0.000	0.000	0.000
610	A	695	ILE	0	0.059	0.028	28.470	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	696	ILE	0	0.016	0.010	32.531	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	697	ASN	0	0.014	0.045	35.858	0.003	0.003	0.000	0.000	0.000	0.000
613	A	698	MET	0	0.064	0.051	29.973	0.001	0.001	0.000	0.000	0.000	0.000
614	A	699	ALA	0	0.001	-0.011	33.729	-0.002	-0.002	0.000	0.000	0.000	0.000
615	A	700	ALA	0	-0.016	-0.015	34.998	0.001	0.001	0.000	0.000	0.000	0.000
616	A	701	ASP	-1	-0.899	-0.952	36.731	-0.055	-0.055	0.000	0.000	0.000	0.000
617	A	702	ARG	1	0.831	0.921	30.593	0.085	0.085	0.000	0.000	0.000	0.000
618	A	703	SER	0	-0.041	-0.047	36.646	0.000	0.000	0.000	0.000	0.000	0.000
619	A	704	VAL	0	-0.053	0.008	38.629	0.001	0.001	0.000	0.000	0.000	0.000
620	A	705	TYR	0	0.038	0.005	38.216	0.003	0.003	0.000	0.000	0.000	0.000
621	A	706	ILE	0	-0.057	-0.025	34.971	-0.003	-0.003	0.000	0.000	0.000	0.000
622	A	707	ASP	-1	-0.775	-0.862	38.807	-0.049	-0.049	0.000	0.000	0.000	0.000
623	A	708	GLN	0	-0.019	0.017	38.146	0.004	0.004	0.000	0.000	0.000	0.000
624	A	709	SER	0	-0.026	-0.032	37.656	0.001	0.001	0.000	0.000	0.000	0.000
625	A	710	HIS	0	-0.009	-0.022	31.912	-0.006	-0.006	0.000	0.000	0.000	0.000
626	A	711	SER	0	0.037	0.021	29.969	0.002	0.002	0.000	0.000	0.000	0.000
627	A	712	LEU	0	0.027	0.015	30.277	-0.006	-0.006	0.000	0.000	0.000	0.000
628	A	713	ASN	0	0.016	0.014	26.339	0.014	0.014	0.000	0.000	0.000	0.000
629	A	714	LEU	0	-0.019	-0.004	30.077	0.000	0.000	0.000	0.000	0.000	0.000
630	A	715	PHE	0	0.001	-0.005	24.368	0.001	0.001	0.000	0.000	0.000	0.000
631	A	716	LEU	0	-0.035	-0.029	29.232	0.003	0.003	0.000	0.000	0.000	0.000
632	A	717	ARG	1	0.995	0.991	28.207	0.036	0.036	0.000	0.000	0.000	0.000
633	A	718	ALA	0	0.028	0.027	30.258	0.002	0.002	0.000	0.000	0.000	0.000
634	A	719	PRO	0	-0.031	-0.006	32.598	0.000	0.000	0.000	0.000	0.000	0.000
635	A	720	THR	0	0.046	0.020	35.303	0.002	0.002	0.000	0.000	0.000	0.000
636	A	721	MET	0	0.104	0.048	39.118	-0.002	-0.002	0.000	0.000	0.000	0.000
637	A	722	GLY	0	0.018	0.033	41.777	-0.001	-0.001	0.000	0.000	0.000	0.000
638	A	723	LYS	1	0.887	0.927	35.701	0.035	0.035	0.000	0.000	0.000	0.000
639	A	724	LEU	0	0.049	0.012	36.770	-0.002	-0.002	0.000	0.000	0.000	0.000
640	A	725	THR	0	0.020	-0.003	39.005	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	726	SER	0	-0.011	-0.004	41.164	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	727	MET	0	-0.017	0.000	36.184	-0.003	-0.003	0.000	0.000	0.000	0.000
643	A	728	HIS	0	0.038	0.009	38.227	-0.003	-0.003	0.000	0.000	0.000	0.000
644	A	729	PHE	0	-0.002	0.001	40.802	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	730	TYR	0	-0.087	-0.064	38.953	0.001	0.001	0.000	0.000	0.000	0.000
646	A	731	GLY	0	0.043	0.001	39.868	-0.001	-0.001	0.000	0.000	0.000	0.000
647	A	732	TRP	0	-0.065	-0.050	40.596	0.000	0.000	0.000	0.000	0.000	0.000
648	A	733	LYS	1	0.839	0.887	43.812	0.027	0.027	0.000	0.000	0.000	0.000
649	A	734	LYS	1	0.867	0.953	40.667	0.043	0.043	0.000	0.000	0.000	0.000
650	A	735	GLY	0	0.015	0.022	43.553	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	736	LEU	0	-0.046	-0.035	37.493	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	737	LYS	1	0.890	0.956	40.239	0.050	0.050	0.000	0.000	0.000	0.000
653	A	738	THR	0	0.006	0.012	35.132	0.004	0.004	0.000	0.000	0.000	0.000
654	A	739	GLY	0	-0.022	-0.002	37.209	-0.002	-0.002	0.000	0.000	0.000	0.000
655	A	740	MET	0	-0.041	-0.016	34.185	0.000	0.000	0.000	0.000	0.000	0.000
656	A	741	TYR	0	0.031	0.030	28.760	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	742	TYR	0	-0.016	-0.011	29.241	0.003	0.003	0.000	0.000	0.000	0.000
658	A	743	LEU	0	-0.007	0.005	31.368	-0.002	-0.002	0.000	0.000	0.000	0.000
659	A	744	ARG	1	0.897	0.954	24.313	0.076	0.076	0.000	0.000	0.000	0.000
660	A	745	THR	0	0.044	0.004	28.335	0.001	0.001	0.000	0.000	0.000	0.000
661	A	746	GLN	0	-0.009	0.001	26.255	-0.005	-0.005	0.000	0.000	0.000	0.000
662	A	747	NME	0	0.002	0.003	25.830	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:ACE )