Screen output (gelly own version) Geometry function summary term number weight rms GooF function fn/numb ================================================================================================ BOND bond lengths (angs) 2107 2.000 0.0094 0.485 989.45 0.470 bonds involving hydrogen 2035 2.000 0.0006 0.064 16.72 0.008 ANGL bond angles (degs) 2871 2.000 1.04 0.639 2347.94 0.818 angles involving hydrogen 4627 2.000 1.08 0.360 1200.22 0.259 TORS split-harmonic tors 652 0.000 14.09 0.900 0.00 0.000 SINTOR sinusoidal tors 652 2.000 14.09 830.80 1.274 TRIG.onal planes (angs) 45 2.000 0.0120 0.599 32.31 0.718 PLAN general plane (angs) 643 5.000 0.0148 0.741 1766.76 2.748 BCORrelations (angs*2) 4142 20.000 1.268 0.177 2593.48 0.626 CONT (bad contacts) 0 5.000 0.00 IDEAL(ideal-dist contact) 4696 4.000 11349.27 CHIRAL (gelly semiharmon) 282 5.000 18.08 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 3.92 degs - monitor only Weighted rms 0.0094 1.037 (temporary rms bond and angle for autobuster to pick up!) Bond angle outliers, angles in degrees Actual Ideal Delta Sigma Delta/Sigma 101.528 111.000 9.472 2.700 3.508 A|64:N=CA=C (ASP) 101.620 111.000 9.380 2.700 3.474 A|149:N=CA=C (PHE) 116.437 110.600 -5.837 1.800 -3.243 A|210:N=CA=CB (GLU) 121.022 113.100 -7.922 2.500 -3.169 A|14:N=CA=C (GLY) 102.762 111.000 8.238 2.700 3.051 A|37:N=CA=C (VAL) 122.256 115.300 -6.956 2.300 -3.025 A|46:CA=CB=CG (LEU) Torsion angles in degrees. Actual Ideal Delta Sigma Delta/Sigma -172.067 -90.000 82.067 20.000 4.103 A|70:CA=CB=CG=ND1 (HIS) 169.068 90.000 -79.068 20.000 -3.953 A|121:CA=CB=CG=ND1 (HIS) -119.185 -60.000 59.185 15.000 3.946 A|233:CB=CG=CD=CE (LYS) -8.955 -60.000 -51.045 15.000 -3.403 A|46:CA=CB=CG=CD2 (LEU) -132.776 -180.000 -47.224 15.000 -3.148 A|256:N=CA=CB=CG (ASP) -107.190 -60.000 47.190 15.000 3.146 A|45:N=CA=CB=CG (ARG) 14.458 60.000 45.542 15.000 3.036 A|210:N=CA=CB=CG (GLU) Ideal-contact distance outliers, distances in Angstroms Actual ContactD Delta Sigma Delta/Sigma 1.976 2.720 0.744 0.200 3.718 A|101:HG21(THR)=A|115:OD2(ASP) 2.004 2.720 0.716 0.200 3.578 A|256:OD2(ASP)=A|265:HE1(HIS) symm: 1555=10665 2.438 3.040 0.602 0.200 3.008 A|148:OD2(ASP)=A|169:OE2(GLU) 2.658 3.260 0.602 0.200 3.008 A|500:C5A=C2A (NAD) Have 0 atom centres with inverted chirality and 29 atom centres with approaching-planar chirality Atoms that make the largest contribution to overall function value. Report the (function contribution)/(median contribution). Median= 2.854 16.1 A|115:OD2(ASP) 15.5 A|156:C(PRO) 13.7 A|101:HG21(THR) 13.6 A|256:OD2(ASP) 12.9 A|500:C2N(NAD) 12.2 A|504:O(HOH) 12.2 A|162:HG1(THR) 11.9 A|501:C17(468) 11.6 A|101:CB(THR) 11.4 A|265:HE1(HIS) 11.1 A|210:CA(GLU) 11.1 A|500:C2D(NAD) 10.8 A|101:CG2(THR) 10.4 A|500:C3N(NAD) 10.4 A|780:O(HOH) 10.1 A|2:C(THR) 9.7 A|150:C(ASP) 9.6 A|134:O(LEU) 9.5 A|500:C2A(NAD) 9.5 A|53:HH21(ARG) 9.5 A|3:N(GLY) 9.4 A|53:CZ(ARG) 9.4 A|106:C(ASN) 9.3 A|157:CA(ALA) 8.9 A|53:CD(ARG) 8.8 A|203:C(VAL) 8.8 A|36:CA(LEU) 8.7 A|210:CB(GLU) 8.7 A|187:O(ASN) 8.6 A|21:C(ILE) 8.6 A|64:CA(ASP) 8.6 A|39:HA(THR) 8.6 A|226:O(ALA) 8.6 A|249:CA(TRP) 8.5 A|157:N(ALA) 8.5 A|256:CA(ASP) 8.5 A|64:C(ASP) 8.4 A|145:HA(VAL) 8.4 A|256:N(ASP) 8.4 A|169:OE2(GLU) 8.4 A|6:C(ASP) 8.3 A|264:C(ALA) 8.2 A|37:N(VAL) 8.1 A|159:CA(ASN) 8.1 A|135:C(LEU) 8.0 A|500:C5N(NAD) 7.8 A|37:O(VAL) 7.8 A|796:O(HOH) 7.8 A|101:C(THR) 7.8 A|37:CA(VAL) 7.8 A|199:SD(MET) 7.7 A|500:C1B(NAD) 7.7 A|36:HA(LEU) 7.6 A|156:CA(PRO) 7.5 A|162:H(THR) 7.5 A|51:C(THR) 7.5 A|107:C(PRO) 7.5 A|202:C(ILE) 7.4 A|501:C20(468) 7.4 A|61:O(LEU) 7.4 A|35:O(GLN) 7.4 A|20:C(SER) 7.3 A|77:HD2(ARG) 7.3 A|143:O(SER) 7.3 A|158:C(TYR) 7.2 A|210:CG(GLU) 7.2 A|41:C(PHE) 7.1 A|42:CA(ASP) 7.1 A|53:HD3(ARG) 7.0 A|46:CA(LEU) 7.0 A|148:OD2(ASP) 7.0 A|42:N(ASP) 7.0 A|77:HH11(ARG) 7.0 A|113:C(TYR) 7.0 A|500:C4N(NAD) 6.9 A|172:CG(ASN) 6.9 A|36:C(LEU) 6.9 A|500:C5A(NAD) 6.9 A|148:O(ASP) 6.8 A|249:C(TRP) 6.8 A|500:C1D(NAD) 6.8 A|159:C(ASN) 6.8 A|218:C(LEU) 6.7 A|248:CA(ASP) 6.7 A|25:C(ILE) 6.7 A|134:C(LEU) 6.7 A|90:HA2(GLY) 6.7 A|106:O(ASN) 6.7 A|249:N(TRP) 6.7 A|46:CB(LEU) 6.6 A|99:C(PRO) 6.6 A|140:C(PRO) 6.6 A|27:CZ(ARG) 6.6 A|250:CA(LEU) 6.5 A|98:C(MET) 6.5 A|236:C(THR) 6.5 A|195:CD(ARG) 6.5 A|500:N1N(NAD) 6.5 A|269:CA(LEU) 6.5 A|187:CG(ASN) (maximum number of reports in this screen output set to 100) (delta/sigma cutoff in this screen output is set to 3.000)