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_D$_D$_$$4[]ÐUS4舉U$.v $_.$r $_\$XEE5$EMTUV__Y$$(\_$.r$__ED$ED$E D$ _D$_D$_$#4[]ÐUWVS vMU u}#^,_^*\_#(\Y_Y_(\(Y_(\_Y\Y_>u_U__>u___>u__UL_>u_U_+_>u _ _U_U [^_]ÐUWVS u }E8\UUǃ_9_5_D։_DX_9_~ˋU_~"_<~___ދEǃ_9_!_<~__9_~ǃ___U _9-__ __B_9~ǃ____~-__ __B_ǃ_&"____9S&"____X__ _9_~______ǃ_&"____9|S&"____X__ _9_}______ [^_]ÐU ? ?COLOUR###### CA ############## 0.175 0.175 0.175 1.70COLOUR###### C ############## 0.175 0.175 0.175 1.70COLOUR#######C################ 0.625 0.625 0.625 1.70COLOUR#######N################ 0.125 0.125 1.000 1.60COLOUR#######O################ 0.750 0.050 0.050 1.50COLOUR#######S################ 1.000 1.000 0.025 1.85COLOUR#######H################ 1.000 1.000 1.000 1.20COLOUR#######P################ 0.050 0.750 0.050 1.80COLOUR##### CA ############### 0.175 0.175 0.175 1.70COLOUR##### C ############### 0.175 0.175 0.175 1.70COLOUR######C################# 0.625 0.625 0.625 1.70COLOUR######N################# 0.125 0.125 1.000 1.60COLOUR######O################# 0.750 0.050 0.050 1.50COLOUR######S################# 1.000 1.000 0.025 1.85COLOUR######H################# 1.000 1.000 1.000 1.20COLOUR######P################# 0.050 0.750 0.050 1.80COLOUR######################## 1.000 0.000 1.000 2.00>-C ?&"?4?C?Q?^?j?Tu?2U??A?)\??Ǻ?RI?3ġ??5??i?]?0??>y??T??|a?i???]m?lx?Ϊ? ??7@C@z@ @ @x@@F@ @|a&@..@o8@jH@@(************************************************)( Spheres will bound Biso probability level,f5.2)( Ellipsoids will bound probability level,f5.2)( Corresponding critical value ,f7.4)(1 0 0 0 input co-ordinate + radius transformation/0 1 0 0/0 0 1 0/4f10.3)(a,3f8.3,6f8.4)(a,10f8.3)(a,3f8.3,4x,a,f8.3,4x,a,f8.3)(a,9f7.3)(a5,1x,a5,a1,a5,3f9.4,2x,f9.4,f9.4,f9.4)( 3,/,3f9.3, 0.02,3f9.3, 0.02, 0.5 1.0 0.3)(i2,/,3(1x,f8.3),4f8.3)(10f12.4)(f10.3,f10.3,i10)(BOUNDING_COLOR ,3f6.3)(BOUNDING_PLANE ,i2,6f10.4)(1x,a5,1x,a10,8x,a5,1x,a10,4x,Suv = ,f8.4)(3,/,3(1x,f8.3),f7.3,3(1x,f8.3),f7.3,3(f6.3))(17,/,9f8.3)(1x,a,2f8.2,f10.3)MPMPMPMPMP `oPܶo*oP Ɍ֌ߌs5M"""""*3IdW5pi5M50????(/,A)(A)(A,A)(A,A,I5,A)(A80)(6X,A24,3F8.3,F6.2)(30X,3F8.3,6X,F6.2)(/,A,5G13.5)(3G13.6)(A,/,3F13.5,10X,3i2)(3F13.5)(A,F5.2)(A,/,A)(2F5.2,3X,F8.3,I10)(A,I10)(A,F7.3)(A,F7.3,F7.3,F7.2,I8)(A,4X,A,F7.3,F7.3,F7.2,I8)(A/A,A/A/A)(I2,/,A,I2,/,A)(A,A,F5.3,A)(/)-help-debug-h-iso-rad-proillegal probability level-Acol-Bcol-fancy-tabUNKNOWN-com-suv-by_atom-nohydro-mini-autoRaster3D Thermal Ellipsoid Program V2.7d syntax:rastep [-h] [-iso] [-Bcolor Bmin Bmax] [-prob Plevel] [-fancy[0-6]] [-radius R] [-auto] [-nohydrogens] [-suv [suv_limit]] [-tabulate [tabfile]] [-by_atomtype] [-com [comfile]]E A Merritt - 2 Feb 2002Atoms will be colored based on AnisotropyAtom colors will be assigned based on Biso from dark blue = Bmin = to light red = Bmax =Raster3D thermal ellipsoid program % probability bounds22 26 tiles in x,y80 64 tiles in x,y 8 8 pixels (x,y) per tile4 3x3 virtual pixels -> 2x2 pixels1 1 1 white backgroundF no, shadows are dorky25 Phong power0.15 secondary light contribution0.05 ambient light contribution0.25 specular reflection component0.0 No perspective1 1 1 main light source positionCOLOColour table overflow. Increase MAXCOL and recompile.10 HANISOUATOMHETAAtom array overflow. Increase MAXATM and recompile.20END*** Format problem - *** ANISOU record out of order - *** Illegal ANISOU values - No atoms in input.30No colours in input.40HOHH2OWATOW *** Illegal Biso - No colour table mask matches this atom:90Input format problem in record3 mixed object types* Radial moments: Moment of inertia tensor Eigenvalues: Eigenvectors:# Auto-orientation matrix16ROTATION# End auto-orientation# Thermal ellipsoids from Rastep Version # Probability level*** Non-positive definite ellipsoid - ANISOU QUADRICEigenvaluesproblimiting radiusEvecs 9 Begin transparent ellipsoids8 15. 0.6 1.0 1.0 1.0 0.6 0 0 0 0No ANISOU records foundNo anisotropic atoms foundYou seem to have anisotropic hydrogens - is this some kind of joke?# Anisotropy Fraction Number# range of atoms of atoms## number of ANISOU records:# non-isotropic atoms:# isotropic atoms:# nonpositive-definite APDs:# ANISOU hydrogens:# correlation between anisotropy and B_iso:# Anisotropy B_iso# AtomType mean sigma mean number# --------- ----------- ------ ------#| Total#| # Mean anisotropy as a function of distance from center of mass# Distance #atoms -1.0 -1.0 -1.0 -1.0 -1.0 0.0 0 0 0ORTEP_LIKE9 end transparent ellipsoids9 end ortep ellipsoids... no errors found in input fileChecking for neighboring atoms with dissimilar Uij (Suv < )...... 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(_L ,_Y 0_f Ts l    4_ ̄     0 H_ \_ D) X6 lC P p_] _j _w _    Ѕ     4 H \ p - : _G T Ća _n _{ _ _ $_ 8_ ܆ L_ `_ t_ _ _  " 0 0> DL XZ lh v    Ї     4 H _ \ p, : H V d Ԉr    $ _ _ _ 8 L ` t (6ĉD؉R`n|(<Pdx_Ȋ܊$2@,N@\Tjhx|_̋(_0 D.X<lJ<_S@_aT_oX_x\_`_d_h_l_p_t_x_|________ __{  Clv2tUxK|w!ht`{)t;luirUM-=lue]E%5_MAIN_____i686.get_pc_thunk.bx_match__transf__assert__u2rgb__a2rgb__hsv2rgb__hisclean__rastep__asscom__assout____i686.get_pc_thunk.axdyld_stub_binding_helper_suv__tmul4__trnsp4__anitoquad__tinv4__jacobi__sqrt_s_copy_e_rsfi_s_rsfi_e_rsfe_s_rsfe_exit__e_wsfe_do_fio_s_wsfe_e_wsle_s_wsle_f_open_s_stop_e_rsli_do_lio_s_rsli_s_cmp_getarg__iargc__c__4_c__1_c__9_c_n1_c__5_c__3_c_b332_c__6_c__10_c__14_c__0_c__2_c__8_c_b566_c_b670_defcol.0_problevel.1_fmt_800.2_fmt_801.3_fmt_802.4_fmt_803.5_fmt_120.6_fmt_901.7_fmt_902.8_fmt_903.9_fmt_904.10_fmt_905.11_fmt_907.12_fmt_151.13_fmt_152.14_fmt_146.15_fmt_171.16_fmt_172.17_fmt_161.18_fmt_211.19_fmt_212.20_fmt_156.21_ellipses.22_atomtype.23_suvlimit.24_i__.25_j.26_k.27_l.28_u.29_x.30_y.31_z__.32_anis_mean__.33_biso_mean__.34_histogram.35_rg.36_qp.37_qq.38_rq.39_rr.40_xi.41_yi.42_zi.43_rv.44_tx.45_ty.46_tz.47_anis_sigma__.48_dx2.49_dy2.50_dz2.51_similarity.52_anisotropy.53_end.54_rad.55_rgb.56_red.57_det.58_uij.59_vdw.60_red1.61_red2.62_ellipticity.63_card.64_dmid.65_imed.66_kmid.67_bmin.68_nani.69_narg.70_bmax.71_icol.72_iatm.73_mask.74_mini.75_biso.76_ncol.77_natm.78_spam.79_atom.80_nhyd.81_prob.82_xmid.83_temp.84_xcom.85_ycom.86_auto__.87_niso.88_zcom.89_umin.90_umax.91_xmax.92_test.93_xmom.94_xmin.95_ymax.96_ymin.97_zmax.98_zmin.99_uiso.100_ymid.101_zmid.102_dmax__.103_wsum.104_xsum.105_ysum.106_zsum.107_kmax.108_kmin.109_blue.110_dist.111_size.112_imax.113_imin.114_vdwi.115_jatm.116_jcol.117_vdwj.118_blue1.119_blue2.120_dist2.121_ccoef.122_hflag.123_scale.124_tflag.125_flags.126_fancy.127_green.128_anisi.129_sum_a__.130_evecs.131_umean.132_sum_b__.133_nanis.134_adist.135_hdist.136_iprob.137_total.138_noerr.139_xspan.140_yspan.141_zspan.142_start.143_uprin.144_xroom.145_yroom.146_zroom.147_green1.148_green2.149_sum_a2__.150_sum_b2__.151_close2.152_acflag.153_bcflag.154_atflag.155_sum_ab__.156_radlim.157_eigens.158_spacer.159_evecit.160_center.161_aspect.162_suvbad.163_usigma.164_radius.165_weight.166_comlun.167_anisou.168_natype.169_hislun.170_nonpos.171_suvlun.172_comflag.173_alonghi.174_quadric.175_resname.176_hwhacky.177_evecinv.178_dshells.179_suvflag.180_pradius.181_nohydro.182_nerrors.183_io___31.184_io___32.185_io___33.186_io___35.187_io___43.188_io___44.189_io___45.190_io___46.191_io___47.192_io___48.193_io___49.194_io___52.195_io___53.196_io___54.197_io___55.198_io___56.199_io___57.200_io___58.201_io___59.202_io___60.203_io___61.204_io___62.205_io___65.206_io___66.207_io___67.208_io___68.209_io___69.210_io___70.211_io___71.212_io___72.213_io___73.214_io___74.215_io___75.216_io___76.217_io___77.218_io___86.219_io___88.220_io___89.221_io___94.222_io___97.223_io___98.224_io___99.225_io___100.226_io___101.227_io___102.228_io___113.229_io___118.230_io___123.231_io___124.232_io___125.233_io___126.234_io___145.235_io___146.236_io___147.237_io___148.238_io___149.239_io___154.240_io___155.241_io___160.242_io___166.243_io___167.244_io___168.245_io___171.246_io___172.247_io___173.248_io___174.249_io___175.250_io___176.251_io___177.252_io___183.253_io___185.254_io___186.255_io___187.256_io___188.257_io___196.258_io___201.259_io___205.260_io___210.261_io___211.262_io___212.263_io___213.264_io___215.265_io___216.266_io___217.267_io___218.268_io___219.269_io___220.270_io___228.271_io___229.272_io___230.273_io___231.274_io___232.275_io___233.276_io___234.277_io___235.278_io___236.279_io___237.280_io___238.281_io___239.282_io___240.283_io___243.284_io___244.285_io___246.286_io___247.287_io___248.288_io___249.289_io___250.290_io___251.291_io___252.292_io___253.293_io___254.294_io___255.295_io___256.296_io___257.297_io___258.298_io___259.299_io___260.300_io___273.301_io___276.302_io___283.303_io___284.304_io___286.305_io___287.306_io___288.307_io___289.308_io___290.309_io___291.310_io___292.311_io___293.312_i__.313_io___295.314_fraction.315_h__.316_s.317_v.318_fraction.319_h__.320_s.321_v.322_f.323_i__.324_p.325_q.326_t.327_minshell.328_maxshell.329_i__.330_min10.331_max10.332_nsum.333_vsum.334