Screen output (gelly own version) Geometry function summary term number weight rms GooF function fn/numb ================================================================================================ BOND bond lengths (angs) 2950 2.000 0.0120 0.617 2246.48 0.762 bonds involving hydrogen 38 2.000 0.0010 0.098 0.72 0.019 ANGL bond angles (degs) 4006 2.000 1.08 0.675 3648.99 0.911 angles involving hydrogen 90 2.000 0.79 0.263 12.47 0.139 TORS split-harmonic tors 696 0.000 17.90 1.128 0.00 0.000 SINTOR sinusoidal tors 696 2.000 17.90 1326.92 1.907 TRIG.onal planes (angs) 73 2.000 0.0074 0.369 19.88 0.272 PLAN general plane (angs) 464 5.000 0.0156 0.780 1412.13 3.043 BCORrelations (angs*2) 2988 20.000 1.719 0.288 4946.13 1.655 CONT (bad contacts) 0 5.000 0.00 IDEAL(ideal-dist contact) 3474 4.000 19715.93 CHIRAL (gelly semiharmon) 371 5.000 28.25 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 3.27 degs - monitor only WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: WARNING: 1 bond lengths. Worst is 19.2 sigs 0.90 Angs A|47:C(GLN)=A|48:N(PHE) WARNING: 2 bond angles. Worst is 12.2 sigs 103.25 degs A|47:O(GLN)=A|47:C(GLN)=A|48:N(PHE) WARNING: 1 idealD contacts. Worst 5.4 sigs 2.13 Angs A|47:O(GLN)=A|48:CA(PHE) Weighted rms 0.0120 1.083 (temporary rms bond and angle for autobuster to pick up!) Bond length outliers, distances in Angstroms Actual Ideal Delta Sigma Delta/Sigma 0.895 1.336 0.441 0.023 19.162 A|47:C(GLN)=A|48:N(PHE) 1.603 1.535 -0.068 0.022 -3.086 A|111:CA=CB.A (GLU) Bond angle outliers, angles in degrees Actual Ideal Delta Sigma Delta/Sigma 103.250 122.700 19.450 1.600 12.156 A|47:O(GLN)=A|47:C(GLN)=A|48:N(PHE) 135.030 117.200 -17.830 2.200 -8.105 A|47:CA(GLN)=A|47:C(GLN)=A|48:N(PHE) 132.211 121.700 -10.511 2.500 -4.204 A|319:C(PRO)=A|320:N(ALA)=A|320:CA(ALA) 103.276 110.400 7.124 2.000 3.562 A|111:CB.A=CA=C (GLU) 102.086 111.000 8.914 2.700 3.302 A|80:N=CA=C (ALA) 129.858 121.700 -8.158 2.500 -3.263 A|47:C(GLN)=A|48:N(PHE)=A|48:CA(PHE) Torsion angles in degrees. Actual Ideal Delta Sigma Delta/Sigma 175.461 90.000 -85.461 20.000 -4.273 A|181:CA=CB=CG=ND1 (HIS) -120.285 -180.000 -59.715 15.000 -3.981 A|301:N=CA=CB=CG (ARG) -14.314 -60.000 -45.686 12.300 -3.714 A|501:N1=C6=C7=C10 (880) -124.466 -180.000 -55.534 15.000 -3.702 A|88:N=CA=CB=CG (ARG) -115.283 -60.000 55.283 15.000 3.686 A|400:N=CA=CB=CG (ASN) -114.393 -60.000 54.393 15.000 3.626 A|291:CA=CB=CG=CD (GLN) -126.035 -180.000 -53.965 15.000 -3.598 A|173:CB=CG=SD=CE (MET) -129.127 -180.000 -50.873 15.000 -3.392 A|137:N=CA=CB=CG (GLU) PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero) Actual Sigma Act/Sigma 0.061 0.020 3.063 A|46:C=A|46:CA=A|46:O=A|47:N=A|47:CA Ideal-contact distance outliers, distances in Angstroms Actual ContactD Delta Sigma Delta/Sigma 2.132 3.220 1.088 0.200 5.440 A|47:O(GLN)=A|48:CA(PHE) 2.828 3.690 0.862 0.200 4.310 A|124:CD1(ILE)=A|501:CL45.B(880) 2.939 3.590 0.651 0.200 3.255 A|127:CA=CD1 (LEU) 2.937 3.560 0.623 0.200 3.116 A|238:CB=CE (MET) 2.964 3.570 0.606 0.200 3.030 A|301:CA=CD (ARG) 2.655 3.260 0.605 0.200 3.026 A|502:C5=C2 (ANP) Have 0 atom centres with inverted chirality and 66 atom centres with approaching-planar chirality Atoms that make the largest contribution to overall function value. Report the (function contribution)/(median contribution). Median= 9.475 55.6 A|48:N(PHE) 55.4 A|47:C(GLN) 17.2 A|47:O(GLN) 8.9 A|48:CA(PHE) 7.4 A|47:CA(GLN) 6.2 A|124:CD1(ILE) 6.1 A|46:O(ASN) 5.2 A|111:CA(GLU) 4.9 A|301:CA(ARG) 4.5 A|309:CA(PHE) 4.5 A|46:CA(ASN) 4.5 A|238:CE(MET) 4.4 A|46:C(ASN) 4.4 A|210:CA(LEU) 4.2 A|364:CA(ASP) 4.2 A|131:CA(THR) 4.1 A|501:CL45.B(880) 4.0 A|211:CB(ALA) 3.9 A|127:CA(LEU) 3.8 A|238:CB(MET) 3.8 A|126:CA(LEU) 3.7 A|46:N(ASN) 3.7 A|263:CA(PHE) 3.7 A|318:CA(PHE) 3.7 A|244:CG1(VAL) 3.7 A|111:C(GLU) 3.6 A|45:OD2(ASP) 3.6 A|124:C(ILE) 3.6 A|262:CA(LEU) 3.6 A|370:CA(ALA) 3.6 A|246:CG2(ILE) 3.6 A|107:O(ARG) 3.6 A|343:CA(ASP) 3.5 A|124:CG2(ILE) 3.5 A|210:C(LEU) 3.4 A|189:O(ASP) 3.4 A|356:CA(HIS) 3.4 A|97:CA(ARG) 3.4 A|371:CA(PRO) 3.4 A|313:CA(PHE) 3.4 A|228:CD1(TYR) 3.3 A|301:CD(ARG) 3.3 A|157:CG2(ILE) 3.3 A|97:O(ARG) 3.3 A|114:CA(LEU) 3.3 A|191:CA(LYS) 3.3 A|387:C(ILE) 3.2 A|111:CG.B(GLU) 3.2 A|192:CD(PRO) 3.2 A|228:CA(TYR) 3.2 A|111:CB.A(GLU) 3.2 A|320:N(ALA) 3.2 A|291:O(GLN) 3.2 A|244:C(VAL) 3.2 A|89:CA(ASN) 3.2 A|152:CA(ASN) 3.1 A|307:CA(LEU) 3.1 A|291:CA(GLN) 3.1 A|372:CA(PRO) 3.1 A|203:CA(LEU) 3.1 A|86:CA(LEU) 3.1 A|231:CA(ALA) 3.1 A|180:CA(LEU) 3.1 A|225:C(VAL) 3.0 A|246:CD1(ILE) 3.0 A|116:N(LYS) 3.0 A|243:O(ASN) 3.0 A|229:N(TYR) 3.0 A|209:CA(GLY) 3.0 A|45:C(ASP) 3.0 A|229:CD1(TYR) 3.0 A|189:CA(ASP) 3.0 A|64:CA(TYR) 3.0 A|57:CA(THR) 3.0 A|45:CA(ASP) 3.0 A|225:CA(VAL) 3.0 A|95:CA(LEU) 2.9 A|309:O(PHE) 2.9 A|177:CG2(ILE) 2.9 A|243:CA(ASN) 2.9 A|310:CD(PRO) 2.9 A|206:CA(LEU) 2.9 A|283:CA(CYS) 2.9 A|268:CD1(TYR) 2.9 A|280:CA(GLY) 2.9 A|157:C(ILE) 2.9 A|190:CA(LEU) 2.9 A|79:CA(CYS) 2.8 A|360:CA(ASN) 2.8 A|47:CB(GLN) 2.8 A|47:N(GLN) 2.8 A|97:C(ARG) 2.8 A|244:CA(VAL) 2.8 A|141:CA(ASP) 2.8 A|501:N51(880) 2.8 A|66:O(ASN) 2.8 A|87:CA(ASP) 2.8 A|201:CB(CYS) 2.8 A|77:CA(ILE) 2.8 A|253:C(MET) (maximum number of reports in this screen output set to 100) (delta/sigma cutoff in this screen output is set to 3.000)