Screen output (gelly own version) Geometry function summary term number weight rms GooF function fn/numb ================================================================================================ BOND bond lengths (angs) 2936 2.000 0.0089 0.456 1219.69 0.415 bonds involving hydrogen 33 2.000 0.0011 0.106 0.75 0.023 ANGL bond angles (degs) 3985 2.000 0.99 0.616 3020.78 0.758 angles involving hydrogen 78 2.000 1.77 0.588 54.02 0.693 TORS split-harmonic tors 692 0.000 17.70 1.116 0.00 0.000 SINTOR sinusoidal tors 692 2.000 17.70 1294.16 1.870 TRIG.onal planes (angs) 72 2.000 0.0064 0.318 14.57 0.202 PLAN general plane (angs) 451 5.000 0.0147 0.734 1214.43 2.693 BCORrelations (angs*2) 2969 20.000 1.181 0.198 2328.19 0.784 CONT (bad contacts) 0 5.000 0.00 IDEAL(ideal-dist contact) 3420 4.000 18848.83 CHIRAL (gelly semiharmon) 372 5.000 27.14 SIM similarity restraint for NCS and/or TARGET 0.00 as none defined OCCSUM restraint on sum of occupanies 0.00 as none defined 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 3.01 degs - monitor only WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: WARNING: 1 bond angles. Worst is 5.7 sigs 140.80 degs A|501:C50=N54=C55 (880) Weighted rms 0.0089 0.992 (temporary rms bond and angle for autobuster to pick up!) Bond angle outliers, angles in degrees Actual Ideal Delta Sigma Delta/Sigma 140.804 123.800 -17.004 3.000 -5.668 A|501:C50=N54=C55 (880) 131.471 121.700 -9.771 2.500 -3.909 A|319:C(PRO)=A|320:N(ALA)=A|320:CA(ALA) 102.187 111.000 8.813 2.700 3.264 A|80:N=CA=C (ALA) 108.382 117.500 9.118 3.000 3.039 A|501:C55=N54=H54 (880) Torsion angles in degrees. Actual Ideal Delta Sigma Delta/Sigma 176.517 90.000 -86.517 20.000 -4.326 A|181:CA=CB=CG=ND1 (HIS) -118.778 -60.000 58.778 15.000 3.919 A|291:CA=CB=CG=CD (GLN) -121.302 -180.000 -58.698 15.000 -3.913 A|301:N=CA=CB=CG (ARG) -118.684 -60.000 58.684 15.000 3.912 A|400:N=CA=CB=CG (ASN) -124.528 -180.000 -55.472 15.000 -3.698 A|173:CB=CG=SD=CE (MET) -126.609 -180.000 -53.391 15.000 -3.559 A|88:N=CA=CB=CG (ARG) -133.369 -180.000 -46.631 15.000 -3.109 A|45:N=CA=CB=CG (ASP) -133.445 -180.000 -46.555 15.000 -3.104 A|137:N=CA=CB=CG (GLU) Ideal-contact distance outliers, distances in Angstroms Actual ContactD Delta Sigma Delta/Sigma 2.948 3.590 0.642 0.200 3.209 A|127:CA=CD1 (LEU) 2.931 3.560 0.629 0.200 3.144 A|238:CB=CE (MET) 2.961 3.570 0.609 0.200 3.046 A|301:CA=CD (ARG) 2.655 3.260 0.605 0.200 3.024 A|502:C5=C2 (ANP) 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= 8.244 6.9 A|501:N54(880) 6.5 A|501:C50(880) 6.5 A|501:C55(880) 5.5 A|301:CA(ARG) 4.9 A|309:CA(PHE) 4.6 A|210:CA(LEU) 4.6 A|238:CE(MET) 4.5 A|131:CA(THR) 4.5 A|151:CA(ALA) 4.4 A|364:CA(ASP) 4.4 A|127:CA(LEU) 4.2 A|126:CA(LEU) 4.1 A|263:CA(PHE) 4.1 A|501:N51(880) 4.1 A|244:CG1(VAL) 4.1 A|343:CA(ASP) 4.0 A|189:O(ASP) 4.0 A|238:CB(MET) 4.0 A|97:CA(ARG) 3.9 A|246:CG2(ILE) 3.8 A|211:CB(ALA) 3.8 A|371:CA(PRO) 3.7 A|157:CG2(ILE) 3.7 A|301:CD(ARG) 3.7 A|191:CA(LYS) 3.7 A|262:CA(LEU) 3.7 A|97:O(ARG) 3.6 A|152:CA(ASN) 3.6 A|318:CA(PHE) 3.6 A|114:CA(LEU) 3.5 A|192:CD(PRO) 3.5 A|291:O(GLN) 3.5 A|244:C(VAL) 3.4 A|228:CA(TYR) 3.4 A|210:C(LEU) 3.4 A|206:CA(LEU) 3.4 A|124:C(ILE) 3.4 A|372:CA(PRO) 3.4 A|309:O(PHE) 3.4 A|177:CG2(ILE) 3.3 A|313:CA(PHE) 3.3 A|310:CD(PRO) 3.3 A|229:CD1(TYR) 3.3 A|228:CD1(TYR) 3.3 A|231:CA(ALA) 3.3 A|95:CA(LEU) 3.3 A|320:N(ALA) 3.3 A|268:CD1(TYR) 3.2 A|243:O(ASN) 3.2 A|246:CD1(ILE) 3.2 A|203:CA(LEU) 3.2 A|291:CA(GLN) 3.2 A|124:CG2(ILE) 3.1 A|195:CG2(ILE) 3.1 A|243:CA(ASN) 3.1 A|281:CA(THR) 3.1 A|387:C(ILE) 3.1 A|370:CA(ALA) 3.1 A|68:CA(LYS) 3.1 A|177:CD1(ILE) 3.1 A|356:CA(HIS) 3.1 A|66:O(ASN) 3.1 A|236:CA(LEU) 3.1 A|209:CA(GLY) 3.0 A|318:O(PHE) 3.0 A|99:CD1(PHE) 3.0 A|180:CA(LEU) 3.0 A|157:C(ILE) 3.0 A|153:CA(LEU) 3.0 A|283:CA(CYS) 3.0 A|83:CA(ASP) 3.0 A|307:CA(LEU) 3.0 A|286:CD2(PHE) 3.0 A|141:CA(ASP) 3.0 A|123:O(ILE) 3.0 A|190:CA(LEU) 2.9 A|168:CD1(TYR) 2.9 A|253:C(MET) 2.9 A|280:CA(GLY) 2.9 A|244:CA(VAL) 2.9 A|201:CB(CYS) 2.9 A|229:N(TYR) 2.9 A|359:CA(ILE) 2.9 A|127:CD1(LEU) 2.9 A|77:CA(ILE) 2.9 A|501:CL45(880) 2.9 A|225:C(VAL) 2.9 A|80:CA(ALA) 2.8 A|363:CD2(TYR) 2.8 A|97:C(ARG) 2.8 A|80:N(ALA) 2.8 A|150:CA(ASP) 2.8 A|64:CD1(TYR) 2.8 A|313:O(PHE) 2.8 A|68:O(LYS) 2.8 A|186:CA(ILE) 2.8 A|139:CD1(PHE) 2.8 A|116:N(LYS) 2.8 A|221:CA(THR) 2.8 A|309:C(PHE) (maximum number of reports in this screen output set to 100) (delta/sigma cutoff in this screen output is set to 3.000)