Screen output (gelly own version) Geometry function summary term number weight rms GooF function fn/numb ================================================================================================ BOND bond lengths (angs) 2936 2.000 0.0088 0.448 1177.50 0.401 bonds involving hydrogen 33 2.000 0.0012 0.119 0.94 0.028 ANGL bond angles (degs) 3985 2.000 0.98 0.607 2939.23 0.738 angles involving hydrogen 78 2.000 0.96 0.320 15.94 0.204 TORS split-harmonic tors 692 0.000 17.93 1.130 0.00 0.000 SINTOR sinusoidal tors 692 2.000 17.93 1317.79 1.904 TRIG.onal planes (angs) 72 2.000 0.0060 0.300 12.99 0.180 PLAN general plane (angs) 451 5.000 0.0140 0.699 1100.75 2.441 BCORrelations (angs*2) 2969 20.000 1.231 0.206 2529.27 0.852 CONT (bad contacts) 0 5.000 0.00 IDEAL(ideal-dist contact) 3395 4.000 18630.48 CHIRAL (gelly semiharmon) 372 5.000 27.77 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 2.91 degs - monitor only Weighted rms 0.0088 0.979 (temporary rms bond and angle for autobuster to pick up!) Bond angle outliers, angles in degrees Actual Ideal Delta Sigma Delta/Sigma 131.617 121.700 -9.917 2.500 -3.967 A|319:C(PRO)=A|320:N(ALA)=A|320:CA(ALA) 102.253 111.000 8.747 2.700 3.240 A|80:N=CA=C (ALA) Torsion angles in degrees. Actual Ideal Delta Sigma Delta/Sigma 4.619 60.000 55.381 12.300 4.503 A|501:N1=C6=C7=C10 (880) 175.008 90.000 -85.008 20.000 -4.250 A|181:CA=CB=CG=ND1 (HIS) -118.875 -60.000 58.875 15.000 3.925 A|291:CA=CB=CG=CD (GLN) -118.709 -60.000 58.709 15.000 3.914 A|400:N=CA=CB=CG (ASN) -123.205 -180.000 -56.795 15.000 -3.786 A|301:N=CA=CB=CG (ARG) -126.693 -180.000 -53.307 15.000 -3.554 A|88:N=CA=CB=CG (ARG) -126.721 -180.000 -53.279 15.000 -3.552 A|173:CB=CG=SD=CE (MET) -132.161 -180.000 -47.839 15.000 -3.189 A|45:N=CA=CB=CG (ASP) -132.835 -180.000 -47.165 15.000 -3.144 A|137:N=CA=CB=CG (GLU) Ideal-contact distance outliers, distances in Angstroms Actual ContactD Delta Sigma Delta/Sigma 2.917 3.590 0.673 0.200 3.363 A|127:CA=CD1 (LEU) 2.965 3.570 0.605 0.200 3.024 A|301:CA=CD (ARG) 2.655 3.260 0.605 0.200 3.023 A|502:C5=C2 (ANP) Have 0 atom centres with inverted chirality and 62 atom centres with approaching-planar chirality Atoms that make the largest contribution to overall function value. Report the (function contribution)/(median contribution). Median= 8.169 5.4 A|301:CA(ARG) 5.1 A|309:CA(PHE) 4.8 A|364:CA(ASP) 4.6 A|210:CA(LEU) 4.6 A|131:CA(THR) 4.4 A|127:CA(LEU) 4.3 A|238:CE(MET) 4.2 A|263:CA(PHE) 4.1 A|343:CA(ASP) 4.1 A|126:CA(LEU) 4.1 A|97:CA(ARG) 4.1 A|244:CG1(VAL) 3.9 A|318:CA(PHE) 3.9 A|211:CB(ALA) 3.9 A|238:CB(MET) 3.9 A|246:CG2(ILE) 3.9 A|157:CG2(ILE) 3.8 A|191:CA(LYS) 3.7 A|114:CA(LEU) 3.7 A|97:O(ARG) 3.7 A|371:CA(PRO) 3.7 A|228:CA(TYR) 3.6 A|189:O(ASP) 3.6 A|301:CD(ARG) 3.6 A|192:CD(PRO) 3.6 A|262:CA(LEU) 3.5 A|501:N51(880) 3.5 A|356:CA(HIS) 3.5 A|231:CA(ALA) 3.5 A|291:O(GLN) 3.5 A|244:C(VAL) 3.5 A|225:C(VAL) 3.4 A|206:CA(LEU) 3.4 A|177:CG2(ILE) 3.4 A|313:CA(PHE) 3.4 A|228:CD1(TYR) 3.4 A|372:CA(PRO) 3.4 A|320:N(ALA) 3.4 A|195:CG2(ILE) 3.4 A|177:CD1(ILE) 3.3 A|124:CG2(ILE) 3.3 A|152:CA(ASN) 3.3 A|95:CA(LEU) 3.3 A|124:C(ILE) 3.3 A|309:O(PHE) 3.3 A|229:CD1(TYR) 3.3 A|268:CD1(TYR) 3.3 A|210:C(LEU) 3.2 A|310:CD(PRO) 3.2 A|157:C(ILE) 3.1 A|153:CA(LEU) 3.1 A|83:CA(ASP) 3.1 A|309:C(PHE) 3.1 A|203:CA(LEU) 3.1 A|180:CA(LEU) 3.1 A|291:CA(GLN) 3.1 A|501:CL45(880) 3.1 A|307:CA(LEU) 3.1 A|209:CA(GLY) 3.1 A|318:O(PHE) 3.1 A|286:CD2(PHE) 3.1 A|246:CD1(ILE) 3.1 A|363:C(TYR) 3.1 A|281:CA(THR) 3.1 A|280:CA(GLY) 3.1 A|236:CA(LEU) 3.1 A|97:C(ARG) 3.0 A|168:CD1(TYR) 3.0 A|243:CA(ASN) 3.0 A|68:CA(LYS) 3.0 A|370:CA(ALA) 3.0 A|116:N(LYS) 3.0 A|127:CD1(LEU) 3.0 A|387:C(ILE) 3.0 A|243:O(ASN) 3.0 A|77:CA(ILE) 2.9 A|359:CA(ILE) 2.9 A|141:CA(ASP) 2.9 A|89:CA(ASN) 2.9 A|99:CD1(PHE) 2.9 A|363:CD1(TYR) 2.9 A|229:N(TYR) 2.9 A|57:CA(THR) 2.9 A|91:O(ALA) 2.9 A|226:CA(THR) 2.9 A|244:CA(VAL) 2.9 A|283:CA(CYS) 2.9 A|64:CD1(TYR) 2.9 A|64:CA(TYR) 2.9 A|225:CA(VAL) 2.8 A|139:CD1(PHE) 2.8 A|87:CA(ASP) 2.8 A|360:CA(ASN) 2.8 A|68:O(LYS) 2.8 A|98:CD(PRO) 2.8 A|80:CA(ALA) 2.8 A|190:CA(LEU) 2.8 A|327:CA(LEU) 2.8 A|253:C(MET) 2.8 A|122:CA(ASN) (maximum number of reports in this screen output set to 100) (delta/sigma cutoff in this screen output is set to 3.000)