Screen output (gelly own version) Geometry function summary term number weight rms GooF function fn/numb ================================================================================================ BOND bond lengths (angs) 2936 2.000 0.0090 0.458 1233.07 0.420 bonds involving hydrogen 33 2.000 0.0010 0.102 0.68 0.021 ANGL bond angles (degs) 3985 2.000 0.99 0.616 3020.57 0.758 angles involving hydrogen 78 2.000 1.76 0.588 53.88 0.691 TORS split-harmonic tors 692 0.000 17.72 1.117 0.00 0.000 SINTOR sinusoidal tors 692 2.000 17.72 1295.10 1.872 TRIG.onal planes (angs) 72 2.000 0.0064 0.319 14.70 0.204 PLAN general plane (angs) 451 5.000 0.0147 0.736 1221.87 2.709 BCORrelations (angs*2) 2969 20.000 1.187 0.199 2351.68 0.792 CONT (bad contacts) 0 5.000 0.00 IDEAL(ideal-dist contact) 3424 4.000 18860.14 CHIRAL (gelly semiharmon) 372 5.000 27.55 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 3.02 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 140.85 degs A|501:C50=N54=C55 (880) Weighted rms 0.0090 0.993 (temporary rms bond and angle for autobuster to pick up!) Bond angle outliers, angles in degrees Actual Ideal Delta Sigma Delta/Sigma 140.849 123.800 -17.049 3.000 -5.683 A|501:C50=N54=C55 (880) 131.459 121.700 -9.759 2.500 -3.904 A|319:C(PRO)=A|320:N(ALA)=A|320:CA(ALA) 102.144 111.000 8.856 2.700 3.280 A|80:N=CA=C (ALA) 108.362 117.500 9.138 3.000 3.046 A|501:C55=N54=H54 (880) Torsion angles in degrees. Actual Ideal Delta Sigma Delta/Sigma 176.558 90.000 -86.558 20.000 -4.328 A|181:CA=CB=CG=ND1 (HIS) -120.261 -180.000 -59.739 15.000 -3.983 A|301:N=CA=CB=CG (ARG) -119.234 -60.000 59.234 15.000 3.949 A|400:N=CA=CB=CG (ASN) -118.818 -60.000 58.818 15.000 3.921 A|291:CA=CB=CG=CD (GLN) -124.453 -180.000 -55.547 15.000 -3.703 A|173:CB=CG=SD=CE (MET) -127.058 -180.000 -52.942 15.000 -3.529 A|88:N=CA=CB=CG (ARG) -133.048 -180.000 -46.952 15.000 -3.130 A|45:N=CA=CB=CG (ASP) -133.692 -180.000 -46.308 15.000 -3.087 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 3.211 A|127:CA=CD1 (LEU) 2.930 3.560 0.630 0.200 3.150 A|238:CB=CE (MET) 2.947 3.570 0.623 0.200 3.117 A|301:CA=CD (ARG) 2.656 3.260 0.604 0.200 3.022 A|502:C5=C2 (ANP) 2.550 3.150 0.600 0.200 3.002 A|151:CA(ALA)=A|501:H572(880) 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= 8.270 6.9 A|501:N54(880) 6.5 A|501:C50(880) 6.5 A|501:C55(880) 5.6 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|151:CA(ALA) 4.5 A|131:CA(THR) 4.4 A|364:CA(ASP) 4.4 A|127:CA(LEU) 4.2 A|126:CA(LEU) 4.2 A|501:N51(880) 4.1 A|263:CA(PHE) 4.1 A|244:CG1(VAL) 4.1 A|343:CA(ASP) 4.0 A|189:O(ASP) 4.0 A|238:CB(MET) 3.9 A|97:CA(ARG) 3.9 A|246:CG2(ILE) 3.8 A|211:CB(ALA) 3.8 A|301:CD(ARG) 3.8 A|371:CA(PRO) 3.7 A|157:CG2(ILE) 3.6 A|191:CA(LYS) 3.6 A|97:O(ARG) 3.6 A|262:CA(LEU) 3.6 A|152:CA(ASN) 3.6 A|318:CA(PHE) 3.5 A|114:CA(LEU) 3.5 A|192:CD(PRO) 3.5 A|244:C(VAL) 3.5 A|291:O(GLN) 3.5 A|228:CA(TYR) 3.4 A|210:C(LEU) 3.4 A|124:C(ILE) 3.4 A|206:CA(LEU) 3.4 A|372:CA(PRO) 3.4 A|309:O(PHE) 3.3 A|229:CD1(TYR) 3.3 A|313:CA(PHE) 3.3 A|310:CD(PRO) 3.3 A|231:CA(ALA) 3.3 A|177:CG2(ILE) 3.3 A|228:CD1(TYR) 3.3 A|95:CA(LEU) 3.3 A|320:N(ALA) 3.3 A|268:CD1(TYR) 3.3 A|246:CD1(ILE) 3.2 A|243:O(ASN) 3.2 A|124:CG2(ILE) 3.2 A|203:CA(LEU) 3.2 A|291:CA(GLN) 3.1 A|195:CG2(ILE) 3.1 A|387:C(ILE) 3.1 A|281:CA(THR) 3.1 A|243:CA(ASN) 3.1 A|68:CA(LYS) 3.1 A|370:CA(ALA) 3.1 A|318:O(PHE) 3.1 A|177:CD1(ILE) 3.1 A|356:CA(HIS) 3.0 A|209:CA(GLY) 3.0 A|66:O(ASN) 3.0 A|236:CA(LEU) 3.0 A|99:CD1(PHE) 3.0 A|307:CA(LEU) 3.0 A|180:CA(LEU) 3.0 A|157:C(ILE) 3.0 A|153:CA(LEU) 3.0 A|286:CD2(PHE) 3.0 A|123:O(ILE) 3.0 A|83:CA(ASP) 3.0 A|283:CA(CYS) 3.0 A|190:CA(LEU) 2.9 A|168:CD1(TYR) 2.9 A|141:CA(ASP) 2.9 A|244:CA(VAL) 2.9 A|77:CA(ILE) 2.9 A|225:C(VAL) 2.9 A|201:CB(CYS) 2.9 A|229:N(TYR) 2.9 A|280:CA(GLY) 2.9 A|127:CD1(LEU) 2.9 A|359:CA(ILE) 2.9 A|253:C(MET) 2.9 A|501:CL45(880) 2.8 A|80:CA(ALA) 2.8 A|80:N(ALA) 2.8 A|363:CD2(TYR) 2.8 A|97:C(ARG) 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|116:N(LYS) 2.8 A|309:C(PHE) 2.8 A|186:CA(ILE) 2.8 A|139:CD1(PHE) 2.8 A|221:CA(THR) (maximum number of reports in this screen output set to 100) (delta/sigma cutoff in this screen output is set to 3.000)