Screen output (gelly own version) Geometry function summary term number weight rms GooF function fn/numb ================================================================================================ BOND bond lengths (angs) 2775 2.000 0.0114 0.584 1893.15 0.682 bonds involving hydrogen 51 2.000 0.0675 6.745 4640.66 90.993 ANGL bond angles (degs) 3771 2.000 1.07 0.665 3336.45 0.885 angles involving hydrogen 118 2.000 1.86 0.619 90.36 0.766 TORS split-harmonic tors 633 0.000 16.76 1.050 0.00 0.000 SINTOR sinusoidal tors 633 2.000 16.76 1087.67 1.718 TRIG.onal planes (angs) 64 2.000 0.0080 0.399 20.38 0.318 PLAN general plane (angs) 447 5.000 0.0157 0.786 1379.52 3.086 BCORrelations (angs*2) 2826 20.000 1.730 0.291 4770.69 1.688 CONT (bad contacts) 0 5.000 0.00 IDEAL(ideal-dist contact) 3319 4.000 19773.86 CHIRAL (gelly semiharmon) 355 5.000 27.30 SIM similarity restraint for NCS and/or TARGET 0.00 as none defined OCCSUM restraint on sum of occupanies 0.00 DISTAN utility restraints interatomic distance 0.00 as none defined UTILANGLE utility angle restraints 0.00 as none defined UTILTOR utility restraints on torsion angles 0.00 as none defined Peptide omega torsion angles 3.31 degs - monitor only WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: WARNING: 15 bond lengths. Worst is 15.5 sigs 0.86 Angs A|502:N3B=HNB1 (ANP) WARNING: 2 bond angles. Worst is 6.1 sigs 141.16 degs A|371:C(PRO)=A|372:N(PRO)=A|372:CD(PRO) WARNING: 4 idealD contacts. Worst 9.6 sigs 1.52 Angs A|117:O(CYS)=A|373:CB(PRO) Weighted rms 0.0114 1.071 (temporary rms bond and angle for autobuster to pick up!) Bond length outliers, distances in Angstroms Actual Ideal Delta Sigma Delta/Sigma 0.860 1.015 0.155 0.010 15.529 A|502:N3B=HNB1 (ANP) 0.860 1.015 0.155 0.010 15.486 A|502:N6=HN62 (ANP) 0.860 1.015 0.155 0.010 15.471 A|502:N6=HN61 (ANP) 0.840 0.993 0.153 0.010 15.310 A|502:O3'=HO3' (ANP) 0.840 0.993 0.153 0.010 15.263 A|502:O2'=HO2' (ANP) 0.970 1.089 0.119 0.010 11.927 A|502:C3'=H3' (ANP) 0.970 1.089 0.119 0.010 11.921 A|502:C5'=H5'1 (ANP) 0.970 1.089 0.119 0.010 11.908 A|502:C2=H2 (ANP) 0.970 1.089 0.119 0.010 11.905 A|502:C8=H8 (ANP) 0.970 1.089 0.119 0.010 11.891 A|502:C2'=H2' (ANP) 0.970 1.089 0.119 0.010 11.886 A|502:C1'=H1' (ANP) 0.970 1.089 0.119 0.010 11.875 A|502:C4'=H4' (ANP) 0.970 1.089 0.119 0.010 11.867 A|502:C5'=H5'2 (ANP) 1.381 1.530 0.149 0.027 5.537 A|502:PA=O2A (ANP) 1.550 1.474 -0.076 0.014 -5.404 A|373:CD=N (PRO) 1.543 1.474 -0.069 0.014 -4.938 A|372:CD=N (PRO) 1.439 1.587 0.148 0.030 4.930 A|502:PG=O3G (ANP) 1.445 1.581 0.136 0.030 4.531 A|502:PB=O2B (ANP) 1.347 1.479 0.132 0.030 4.404 A|502:PB=O1B (ANP) 1.539 1.670 0.131 0.030 4.354 A|502:PB=N3B (ANP) 1.398 1.338 -0.060 0.019 -3.154 A|371:C(PRO)=A|372:N(PRO) 1.397 1.338 -0.059 0.019 -3.130 A|372:C(PRO)=A|373:N(PRO) 1.487 1.579 0.092 0.030 3.073 A|502:PG=O2G (ANP) Bond angle outliers, angles in degrees Actual Ideal Delta Sigma Delta/Sigma 141.163 128.400 -12.763 2.100 -6.078 A|371:C(PRO)=A|372:N(PRO)=A|372:CD(PRO) 139.879 128.400 -11.479 2.100 -5.466 A|372:C(PRO)=A|373:N(PRO)=A|373:CD(PRO) 105.380 111.700 6.320 1.400 4.514 A|372:CA=N=CD (PRO) 113.239 119.300 6.061 1.500 4.041 A|372:C(PRO)=A|373:N(PRO)=A|373:CA(PRO) 113.411 119.300 5.889 1.500 3.926 A|371:C(PRO)=A|372:N(PRO)=A|372:CA(PRO) 106.879 111.700 4.821 1.400 3.444 A|373:CA=N=CD (PRO) 101.817 111.000 9.183 2.700 3.401 A|80:N=CA=C (ALA) 113.966 104.100 -9.866 3.000 -3.289 A|502:O4'=C4'=H4' (ANP) 116.544 110.400 -6.144 2.000 -3.072 A|111:CB.B=CA=C (GLU) Torsion angles in degrees. Actual Ideal Delta Sigma Delta/Sigma 175.104 90.000 -85.104 20.000 -4.255 A|181:CA=CB=CG=ND1 (HIS) -11.197 -60.000 -48.803 12.300 -3.968 A|501:N1=C6=C7=C10 (880) -128.788 -180.000 -51.212 15.000 -3.414 A|173:CB=CG=SD=CE (MET) 134.969 180.000 45.031 15.000 3.002 A|328:CB=CG=CD=CE (LYS) Ideal-contact distance outliers, distances in Angstroms Actual ContactD Delta Sigma Delta/Sigma 1.516 3.440 1.924 0.200 9.622 A|117:O(CYS)=A|373:CB(PRO) 2.515 3.860 1.345 0.200 6.724 A|183:CB(ALA)=A|373:CG(PRO) 2.145 2.770 0.625 0.100 6.248 A|229:OH(TYR)=A|502:N6(ANP) 2.635 3.670 1.035 0.200 5.173 A|117:C(CYS)=A|373:CB(PRO) 2.507 3.440 0.933 0.200 4.664 A|117:O(CYS)=A|373:CG(PRO) 2.817 3.690 0.873 0.200 4.363 A|124:CD1(ILE)=A|501:CL45.B(880) 3.209 3.860 0.651 0.200 3.254 A|183:CB(ALA)=A|373:CD(PRO) 2.852 3.470 0.618 0.200 3.092 A|117:O(CYS)=A|373:CA(PRO) 2.949 3.560 0.611 0.200 3.054 A|238:CB=CE (MET) Have 0 atom centres with inverted chirality and 64 atom centres with approaching-planar chirality Atoms that make the largest contribution to overall function value. Report the (function contribution)/(median contribution). Median= 9.796 57.1 A|502:N6(ANP) 30.4 A|502:C5'(ANP) 28.3 A|502:N3B(ANP) 27.5 A|373:CB(PRO) 26.3 A|117:O(CYS) 24.6 A|502:HNB1(ANP) 24.6 A|502:HN62(ANP) 24.6 A|502:HN61(ANP) 24.4 A|502:O2'(ANP) 24.3 A|502:O3'(ANP) 24.1 A|502:HO3'(ANP) 24.0 A|502:HO2'(ANP) 16.7 A|502:C4'(ANP) 15.9 A|502:C2(ANP) 15.7 A|502:H4'(ANP) 15.6 A|373:CG(PRO) 15.4 A|502:C2'(ANP) 15.3 A|502:H2'(ANP) 15.3 A|502:C3'(ANP) 15.2 A|502:C1'(ANP) 15.1 A|502:C8(ANP) 14.9 A|502:H8(ANP) 14.8 A|502:H1'(ANP) 14.6 A|502:H5'1(ANP) 14.6 A|502:H3'(ANP) 14.6 A|502:H5'2(ANP) 14.5 A|502:H2(ANP) 12.2 A|183:CB(ALA) 10.0 A|372:N(PRO) 9.4 A|373:CD(PRO) 9.3 A|373:N(PRO) 8.4 A|229:OH(TYR) 8.3 A|502:PB(ANP) 7.8 A|372:C(PRO) 7.7 A|372:CD(PRO) 7.5 A|371:C(PRO) 7.0 A|372:CA(PRO) 6.5 A|373:CA(PRO) 6.4 A|117:C(CYS) 6.1 A|124:CD1(ILE) 5.7 A|502:PA(ANP) 5.0 A|502:PG(ANP) 4.4 A|309:CA(PHE) 4.2 A|238:CE(MET) 4.1 A|501:CL45.B(880) 4.1 A|364:CA(ASP) 4.0 A|131:CA(THR) 3.9 A|126:CA(LEU) 3.8 A|210:C(LEU) 3.6 A|124:CG2(ILE) 3.6 A|189:O(ASP) 3.6 A|372:O(PRO) 3.6 A|238:CB(MET) 3.5 A|343:CA(ASP) 3.5 A|246:CG2(ILE) 3.5 A|262:CA(LEU) 3.5 A|263:CA(PHE) 3.5 A|356:CA(HIS) 3.5 A|124:C(ILE) 3.5 A|244:CG1(VAL) 3.5 A|97:CA(ARG) 3.4 A|89:CA(ASN) 3.4 A|502:O2B(ANP) 3.3 A|502:O2A(ANP) 3.3 A|387:C(ILE) 3.3 A|228:CD1(TYR) 3.3 A|313:CA(PHE) 3.3 A|97:O(ARG) 3.2 A|203:CA(LEU) 3.2 A|157:CG2(ILE) 3.2 A|291:O(GLN) 3.1 A|371:CA(PRO) 3.1 A|228:CA(TYR) 3.1 A|502:O3G(ANP) 3.1 A|114:CA(LEU) 3.1 A|95:CA(LEU) 3.1 A|210:O(LEU) 3.1 A|291:CA(GLN) 3.0 A|152:CA(ASN) 3.0 A|246:CD1(ILE) 3.0 A|231:CA(ALA) 3.0 A|191:CA(LYS) 3.0 A|180:CA(LEU) 3.0 A|192:CD(PRO) 3.0 A|372:CG(PRO) 3.0 A|309:O(PHE) 3.0 A|157:C(ILE) 3.0 A|189:CA(ASP) 3.0 A|280:CA(GLY) 2.9 A|210:CA(LEU) 2.9 A|283:CA(CYS) 2.9 A|64:CA(TYR) 2.9 A|77:CA(ILE) 2.9 A|229:N(TYR) 2.9 A|243:CA(ASN) 2.9 A|371:O(PRO) 2.9 A|86:CA(LEU) 2.9 A|360:CA(ASN) 2.9 A|244:C(VAL) 2.9 A|243:O(ASN) (maximum number of reports in this screen output set to 100) (delta/sigma cutoff in this screen output is set to 3.000)