Screen output (gelly own version) Geometry function summary term number weight rms GooF function fn/numb ================================================================================================ BOND bond lengths (angs) 2936 2.000 0.0175 0.892 4668.62 1.590 bonds involving hydrogen 33 2.000 0.1214 12.139 9726.08 294.730 ANGL bond angles (degs) 3985 2.000 1.47 0.910 6597.30 1.656 angles involving hydrogen 78 2.000 3.36 1.119 195.18 2.502 TORS split-harmonic tors 692 0.000 17.08 1.077 0.00 0.000 SINTOR sinusoidal tors 692 2.000 17.08 1214.59 1.755 TRIG.onal planes (angs) 72 2.000 0.0025 0.126 2.28 0.032 PLAN general plane (angs) 451 5.000 0.0182 0.908 1858.84 4.122 BCORrelations (angs*2) 2969 20.000 2.654 0.445 11752.83 3.959 CONT (bad contacts) 0 5.000 0.00 IDEAL(ideal-dist contact) 3592 4.000 31572.49 CHIRAL (gelly semiharmon) 372 5.000 60.54 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 1.60 degs - monitor only WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: WARNING: 49 bond lengths. Worst is 15.5 sigs 0.86 Angs A|501:N19=H19 (880) WARNING: 13 bond angles. Worst is 12.1 sigs 108.55 degs A|502:C8=N7=C5 (ANP) WARNING: 1 planes. Worst is 11.9 sigs 0.24 Angs A|501:N49=C50=N54=C55 (880) WARNING: 1 idealD contacts. Worst 5.1 sigs 2.67 Angs A|283:SG(CYS)=A|346:NZ(LYS) Weighted rms 0.0175 1.466 (temporary rms bond and angle for autobuster to pick up!) Bond length outliers, distances in Angstroms Actual Ideal Delta Sigma Delta/Sigma 0.860 1.015 0.155 0.010 15.493 A|501:N19=H19 (880) 0.860 1.015 0.155 0.010 15.474 A|501:N54=H54 (880) 0.969 1.089 0.120 0.010 11.950 A|501:C60=H602 (880) 0.970 1.089 0.119 0.010 11.941 A|501:C57=H571 (880) 0.970 1.089 0.119 0.010 11.924 A|501:C37=H37 (880) 0.970 1.089 0.119 0.010 11.924 A|501:C41=H41 (880) 0.970 1.089 0.119 0.010 11.920 A|501:C17=H171 (880) 0.970 1.089 0.119 0.010 11.914 A|501:C56=H562 (880) 0.970 1.089 0.119 0.010 11.907 A|501:C47=H47 (880) 0.970 1.089 0.119 0.010 11.904 A|501:C7=H072 (880) 0.970 1.089 0.119 0.010 11.903 A|501:C7=H071 (880) 0.970 1.089 0.119 0.010 11.898 A|501:C57=H572 (880) 0.970 1.089 0.119 0.010 11.898 A|501:C21=H211 (880) 0.970 1.089 0.119 0.010 11.898 A|501:C55=H55 (880) 0.970 1.089 0.119 0.010 11.892 A|501:C59=H591 (880) 0.970 1.089 0.119 0.010 11.891 A|501:C21=H212 (880) 0.970 1.089 0.119 0.010 11.891 A|501:C60=H601 (880) 0.970 1.089 0.119 0.010 11.890 A|501:C58=H582 (880) 0.970 1.089 0.119 0.010 11.889 A|501:C56=H561 (880) 0.970 1.089 0.119 0.010 11.888 A|501:C40=H40 (880) 0.970 1.089 0.119 0.010 11.885 A|501:C10=H103 (880) 0.970 1.089 0.119 0.010 11.884 A|501:C10=H102 (880) 0.970 1.089 0.119 0.010 11.882 A|501:C59=H592 (880) 0.970 1.089 0.119 0.010 11.881 A|501:C17=H172 (880) 0.970 1.089 0.119 0.010 11.877 A|501:C18=H182 (880) 0.970 1.089 0.119 0.010 11.876 A|501:C20=H201 (880) 0.970 1.089 0.119 0.010 11.875 A|501:C20=H202 (880) 0.970 1.089 0.119 0.010 11.869 A|501:C10=H101 (880) 0.970 1.089 0.119 0.010 11.864 A|501:C6=H061 (880) 0.970 1.089 0.119 0.010 11.861 A|501:C48=H48 (880) 0.970 1.089 0.119 0.010 11.856 A|501:C18=H181 (880) 0.970 1.089 0.119 0.010 11.851 A|501:C6=H062 (880) 0.971 1.089 0.118 0.010 11.849 A|501:C58=H581 (880) 1.626 1.443 -0.183 0.016 -11.421 A|502:O5'=C5' (ANP) 1.555 1.478 -0.077 0.007 -11.037 A|501:C5=C36 (880) 1.546 1.454 -0.092 0.009 -10.220 A|502:PG=O1G (ANP) 1.562 1.637 0.075 0.008 9.335 A|502:PB=N3B (ANP) 1.466 1.383 -0.083 0.009 -9.183 A|501:C40=C41 (880) 1.520 1.389 -0.131 0.015 -8.755 A|501:N1=C5 (880) 1.532 1.454 -0.078 0.009 -8.628 A|502:PB=O1B (ANP) 1.493 1.377 -0.116 0.014 -8.290 A|501:C4=C5 (880) 1.572 1.637 0.065 0.008 8.184 A|502:PG=N3B (ANP) 1.476 1.388 -0.088 0.011 -7.992 A|502:C5=C4 (ANP) 1.424 1.339 -0.085 0.012 -7.104 A|502:N3=C4 (ANP) 1.310 1.501 0.191 0.030 6.351 A|501:C2=C16 (880) 1.595 1.512 -0.083 0.014 -5.949 A|501:C20=C21 (880) 1.459 1.384 -0.075 0.013 -5.761 A|501:C39=C40 (880) 1.585 1.512 -0.073 0.014 -5.208 A|501:C17=C18 (880) 1.672 1.734 0.062 0.012 5.127 A|501:C38=CL45 (880) 1.350 1.311 -0.039 0.008 -4.866 A|502:C8=N7 (ANP) 1.341 1.235 -0.106 0.022 -4.819 A|66:CG=OD1 (ASN) 1.340 1.235 -0.105 0.022 -4.787 A|65:CD=OE1 (GLN) 1.587 1.518 -0.069 0.015 -4.595 A|501:C55=C60 (880) 1.443 1.384 -0.059 0.013 -4.570 A|501:N3=C4 (880) 1.334 1.235 -0.099 0.022 -4.508 A|360:CG=OD1 (ASN) 1.333 1.235 -0.098 0.022 -4.473 A|400:CG=OD1 (ASN) 1.441 1.391 -0.050 0.012 -4.135 A|501:C35=C41 (880) 1.428 1.388 -0.040 0.010 -3.998 A|501:C36=C47 (880) 1.590 1.531 -0.059 0.015 -3.927 A|501:C16=C21 (880) 1.571 1.525 -0.046 0.012 -3.861 A|501:C59=C60 (880) 1.367 1.341 -0.026 0.007 -3.679 A|501:C36=N51 (880) 1.236 1.324 0.088 0.025 3.505 A|400:CG=ND2 (ASN) 1.237 1.324 0.087 0.025 3.493 A|65:CD=NE2 (GLN) 1.238 1.324 0.086 0.025 3.442 A|360:CG=ND2 (ASN) 1.384 1.336 -0.048 0.014 -3.396 A|502:C6=N6 (ANP) 1.239 1.324 0.085 0.025 3.395 A|66:CG=ND2 (ASN) 1.366 1.316 -0.050 0.015 -3.324 A|501:C2=N3 (880) 1.420 1.391 -0.029 0.009 -3.269 A|501:C35=C37 (880) 1.418 1.381 -0.037 0.012 -3.068 A|501:C47=C48 (880) Bond angle outliers, angles in degrees Actual Ideal Delta Sigma Delta/Sigma 108.546 103.700 -4.846 0.400 -12.115 A|502:C8=N7=C5 (ANP) 111.265 105.700 -5.565 0.500 -11.131 A|502:C4=N9=C8 (ANP) 102.490 105.800 3.310 0.400 8.274 A|502:N9=C4=C5 (ANP) 97.731 110.400 12.669 1.600 7.918 A|501:N54=C55=C60 (880) 122.706 110.400 -12.306 1.600 -7.691 A|501:N54=C55=C56 (880) 108.960 114.100 5.140 0.700 7.342 A|502:N9=C8=N7 (ANP) 123.307 128.800 5.493 0.900 6.104 A|502:N1=C2=N3 (ANP) 137.956 132.100 -5.856 1.000 -5.856 A|502:N7=C5=C6 (ANP) 133.451 127.100 -6.351 1.100 -5.774 A|502:N9=C4=N3 (ANP) 114.947 110.700 -4.247 0.800 -5.309 A|501:C56=C55=C60 (880) 123.354 118.600 -4.754 0.900 -5.282 A|502:C6=N1=C2 (ANP) 113.303 117.000 3.697 0.700 5.281 A|502:C4=C5=C6 (ANP) 92.446 107.500 15.054 3.000 5.018 A|501:C56=C55=H55 (880) 134.707 121.400 -13.307 3.000 -4.436 A|502:PA=O5'=C5' (ANP) 120.611 117.600 -3.011 0.700 -4.301 A|502:C5=C6=N1 (ANP) 116.028 111.300 -4.728 1.100 -4.298 A|501:C56=C57=C58 (880) 105.179 110.300 5.121 1.200 4.268 A|501:N3=C4=C5 (880) 119.743 123.000 3.257 0.800 4.072 A|501:C47=C36=N51 (880) 106.657 111.500 4.843 1.200 4.036 A|79:CB=CA=C (CYS) 108.737 110.700 1.963 0.500 3.927 A|502:N7=C5=C4 (ANP) 124.058 126.800 2.742 0.700 3.917 A|502:C5=C4=N3 (ANP) 125.172 119.300 -5.872 1.500 -3.914 A|231:C(ALA)=A|232:N(PRO)=A|232:CA(PRO) 125.124 119.300 -5.824 1.500 -3.882 A|371:C(PRO)=A|372:N(PRO)=A|372:CA(PRO) 122.687 111.300 -11.387 3.000 -3.796 A|501:C18=N19=H19 (880) 122.680 111.400 -11.280 3.000 -3.760 A|501:C20=N19=H19 (880) 119.597 108.700 -10.897 3.000 -3.632 A|501:C60=C55=H55 (880) 118.135 114.200 -3.935 1.100 -3.577 A|79:CA=CB=SG (CYS) 97.566 107.900 10.334 2.900 3.563 A|502:O1A=PA=O2A (ANP) 136.691 129.600 -7.091 2.000 -3.546 A|502:PG=N3B=PB (ANP) 114.734 110.900 -3.834 1.100 -3.485 A|501:C57=C58=C59 (880) 113.975 111.200 -2.775 0.800 -3.469 A|501:C55=C56=C57 (880) 120.350 111.000 -9.350 2.700 -3.463 A|210:N=CA=C (LEU) 101.700 111.000 9.300 2.700 3.445 A|91:N=CA=C (ALA) 124.404 119.300 -5.104 1.500 -3.403 A|370:C(ALA)=A|371:N(PRO)=A|371:CA(PRO) 139.209 129.000 -10.209 3.000 -3.403 A|501:C4=C5=C36 (880) 115.375 125.400 10.025 3.000 3.342 A|501:N1=C5=C36 (880) 121.304 118.300 -3.004 0.900 -3.337 A|207:CB=CG=OD1 (ASP) 119.989 111.000 -8.989 2.700 -3.329 A|206:N=CA=C (LEU) 114.284 124.200 9.916 3.000 3.305 A|501:C16=C2=N3 (880) 124.229 119.300 -4.929 1.500 -3.286 A|221:C(THR)=A|222:N(PRO)=A|222:CA(PRO) 110.418 106.500 -3.918 1.200 -3.265 A|502:O4'=C1'=C2' (ANP) 110.355 105.200 -5.155 1.600 -3.222 A|501:C2=N3=C4 (880) 105.798 110.500 4.702 1.500 3.135 A|125:N=CA=CB (SER) 119.442 111.000 -8.442 2.700 -3.127 A|141:N=CA=C (ASP) 102.599 111.000 8.401 2.700 3.112 A|80:N=CA=C (ALA) 116.142 108.700 -7.442 2.400 -3.101 A|502:O1A=PA=O3A (ANP) 133.079 123.800 -9.279 3.000 -3.093 A|501:N1=C2=C16 (880) 120.819 113.100 -7.719 2.500 -3.088 A|209:N=CA=C (GLY) 118.094 120.200 2.106 0.700 3.008 A|501:C39=C40=C41 (880) Torsion angles in degrees. Actual Ideal Delta Sigma Delta/Sigma 0.281 60.000 59.719 12.300 4.855 A|501:N1=C6=C7=C10 (880) 172.467 90.000 -82.467 20.000 -4.123 A|181:CA=CB=CG=ND1 (HIS) 119.206 60.000 -59.206 15.000 -3.947 A|330:N=CA=CB=OG (SER) -123.712 -180.000 -56.288 15.000 -3.753 A|173:CB=CG=SD=CE (MET) -124.600 -180.000 -55.400 15.000 -3.693 A|301:N=CA=CB=CG (ARG) -126.416 -180.000 -53.584 15.000 -3.572 A|201:N=CA=CB=SG (CYS) -130.499 -180.000 -49.501 15.000 -3.300 A|291:CA=CB=CG=CD (GLN) 11.978 60.000 48.022 15.000 3.201 A|388:N=CA=CB=CG (GLU) PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero) Actual Sigma Act/Sigma 0.237 0.020 11.873 A|501:N49=C50=N54=C55 (880) 0.090 0.020 4.484 A|221:C=A|221:CA=A|221:O=A|222:N=A|222:CA=A|222:CD 0.079 0.020 3.928 A|309:C=A|309:CA=A|309:O=A|310:N=A|310:CA=A|310:CD 0.075 0.020 3.774 A|283:C=A|283:CA=A|283:O=A|284:N=A|284:CA=A|284:CD 0.066 0.020 3.324 A|343:C=A|343:CA=A|343:O=A|344:N=A|344:CA=A|344:CD 0.062 0.020 3.104 A|371:C=A|371:CA=A|371:O=A|372:N=A|372:CA=A|372:CD Ideal-contact distance outliers, distances in Angstroms Actual ContactD Delta Sigma Delta/Sigma 2.675 3.180 0.505 0.100 5.053 A|283:SG(CYS)=A|346:NZ(LYS) 2.323 2.820 0.497 0.100 4.969 A|121:NZ(LYS)=A|367:OE2(GLU) 2.251 2.740 0.489 0.100 4.892 A|605:O(HOH)=A|640:O(HOH) 2.392 2.820 0.428 0.100 4.283 A|318:O(PHE)=A|320:N(ALA) 2.684 3.540 0.856 0.200 4.282 A|307:N=CD1 (LEU) 2.919 3.690 0.771 0.200 3.854 A|110:CZ(ARG)=A|211:CB(ALA) 2.447 2.820 0.373 0.100 3.725 A|242:N=OE1 (GLU) 2.371 2.740 0.369 0.100 3.688 A|111:OE2(GLU)=A|639:O(HOH) 2.853 3.590 0.737 0.200 3.683 A|114:CA=CD2 (LEU) 2.860 3.590 0.730 0.200 3.651 A|307:CA=CD1 (LEU) 2.855 3.570 0.715 0.200 3.577 A|97:CA(ARG)=A|98:CD(PRO) 2.861 3.570 0.709 0.200 3.545 A|371:CA(PRO)=A|372:CD(PRO) 2.862 3.570 0.708 0.200 3.541 A|221:CA(THR)=A|222:CD(PRO) 2.467 2.820 0.353 0.100 3.534 A|229:OH(TYR)=A|502:N6(ANP) 2.841 3.540 0.699 0.200 3.495 A|110:NE(ARG)=A|211:CB(ALA) 2.821 3.520 0.699 0.200 3.494 A|238:CG(MET)=A|239:N(GLY) 2.696 3.390 0.694 0.200 3.469 A|157:C=CG2 (ILE) 2.877 3.570 0.693 0.200 3.465 A|231:CA(ALA)=A|232:CD(PRO) 2.459 3.150 0.691 0.200 3.453 A|151:CA(ALA)=A|501:H572(880) 2.883 3.570 0.687 0.200 3.433 A|370:CA(ALA)=A|371:CD(PRO) 2.905 3.590 0.685 0.200 3.427 A|127:CA=CD1 (LEU) 2.890 3.570 0.680 0.200 3.402 A|301:CA=CD (ARG) 2.891 3.570 0.679 0.200 3.394 A|191:CA(LYS)=A|192:CD(PRO) 2.915 3.590 0.675 0.200 3.375 A|359:CA=CD1 (ILE) 3.016 3.690 0.674 0.200 3.372 A|203:C=CD2 (LEU) 2.925 3.590 0.665 0.200 3.327 A|180:CA=CD2 (LEU) 2.775 3.440 0.665 0.200 3.327 A|88:CG(ARG)=A|664:O(HOH) 2.907 3.570 0.663 0.200 3.313 A|291:CA(GLN)=A|292:CD(PRO) 2.909 3.570 0.661 0.200 3.305 A|356:CA(HIS)=A|357:CD(PRO) 2.730 3.390 0.660 0.200 3.300 A|235:C=CG2 (ILE) 2.787 3.440 0.653 0.200 3.263 A|111:CG(GLU)=A|639:O(HOH) 2.908 3.560 0.652 0.200 3.259 A|238:CB=CE (MET) 2.919 3.570 0.651 0.200 3.254 A|281:CA(THR)=A|282:CD(PRO) 2.920 3.570 0.650 0.200 3.250 A|313:CA(PHE)=A|314:CD(PRO) 2.871 3.520 0.649 0.200 3.244 A|309:N(PHE)=A|310:CD(PRO) 2.944 3.590 0.646 0.200 3.232 A|210:CA=CD2 (LEU) 2.499 2.820 0.321 0.100 3.214 A|396:O(LYS)=A|400:N(ASN) 2.818 3.460 0.642 0.200 3.212 A|235:O=CG2 (ILE) 2.950 3.590 0.640 0.200 3.200 A|77:CA=CD1 (ILE) 2.802 3.440 0.638 0.200 3.192 A|147:CG(GLU)=A|624:O(HOH) 2.903 3.540 0.637 0.200 3.187 A|380:N=CD1 (LEU) 2.937 3.570 0.633 0.200 3.165 A|283:CA(CYS)=A|284:CD(PRO) 2.938 3.570 0.632 0.200 3.161 A|372:CA(PRO)=A|373:CD(PRO) 2.643 3.270 0.627 0.200 3.133 A|102:CB=NE2 (GLN) 3.216 3.840 0.624 0.200 3.121 A|291:CG(GLN)=A|292:CD(PRO) 3.259 3.880 0.621 0.200 3.104 A|156:CG1(VAL)=A|161:CD1(LEU) 2.770 3.390 0.620 0.200 3.100 A|246:C=CG2 (ILE) 2.961 3.580 0.619 0.200 3.096 A|269:CG2=CD1 (ILE) 2.961 3.580 0.619 0.200 3.094 A|92:CG2=CD1 (ILE) 2.771 3.390 0.619 0.200 3.094 A|368:C=CG1 (VAL) 3.201 3.820 0.619 0.200 3.093 A|201:SG(CYS)=A|220:CE(MET) symm: 1555=3645 3.262 3.880 0.618 0.200 3.088 A|238:CE(MET)=A|290:CD2(LEU) 2.954 3.570 0.616 0.200 3.081 A|301:CA(ARG)=A|302:CD(PRO) 2.656 3.270 0.614 0.200 3.070 A|362:O(TRP)=A|363:C(TYR) 2.827 3.440 0.613 0.200 3.065 A|125:CB(SER)=A|629:O(HOH) 2.661 3.270 0.609 0.200 3.047 A|123:O(ILE)=A|124:C(ILE) 2.855 3.460 0.605 0.200 3.026 A|368:O=CG1 (VAL) 2.615 3.220 0.605 0.200 3.024 A|84:O(ALA)=A|85:CA(VAL) 2.965 3.570 0.605 0.200 3.023 A|364:CA(ASP)=A|365:CD(PRO) 2.986 3.590 0.604 0.200 3.022 A|126:CA=CD2 (LEU) 2.858 3.460 0.602 0.200 3.012 A|210:O(LEU)=A|211:CB(ALA) 2.838 3.440 0.602 0.200 3.008 A|200:O(ASP)=A|201:CB(CYS) 2.969 3.570 0.601 0.200 3.005 A|309:CA(PHE)=A|310:CD(PRO) 2.990 3.590 0.600 0.200 3.001 A|335:CA=CD1 (LEU) Have 0 atom centres with inverted chirality and 25 atom centres with approaching-planar chirality Atoms that make the largest contribution to overall function value. Report the (function contribution)/(median contribution). Median= 16.643 30.7 A|501:N54(880) 29.3 A|501:C55(880) 25.9 A|501:C10(880) 23.9 A|501:C60(880) 23.8 A|501:C56(880) 20.5 A|501:C21(880) 20.5 A|501:C20(880) 19.9 A|501:C18(880) 19.8 A|501:C57(880) 19.6 A|501:C17(880) 19.3 A|502:C4(ANP) 19.2 A|501:C6(880) 18.7 A|501:C5(880) 18.7 A|501:C59(880) 18.5 A|501:C58(880) 17.9 A|502:C5(ANP) 17.8 A|501:C7(880) 17.3 A|501:N19(880) 16.4 A|501:C40(880) 15.6 A|501:H19(880) 15.4 A|501:C41(880) 15.2 A|501:H54(880) 14.9 A|502:C8(ANP) 12.4 A|501:C50(880) 12.4 A|501:C36(880) 12.2 A|502:N9(ANP) 12.1 A|501:N49(880) 12.0 A|501:C47(880) 11.6 A|502:PG(ANP) 11.5 A|502:N7(ANP) 11.4 A|502:PB(ANP) 10.9 A|502:C5'(ANP) 10.5 A|501:H572(880) 10.2 A|502:N3B(ANP) 10.2 A|501:C48(880) 10.1 A|501:H55(880) 10.0 A|501:C37(880) 10.0 A|501:H561(880) 10.0 A|501:H062(880) 9.6 A|502:O5'(ANP) 9.1 A|501:H061(880) 8.9 A|501:H101(880) 8.9 A|501:H072(880) 8.8 A|501:H601(880) 8.8 A|501:H40(880) 8.7 A|501:H212(880) 8.7 A|501:H102(880) 8.7 A|501:H181(880) 8.6 A|501:H602(880) 8.6 A|501:H201(880) 8.6 A|501:H571(880) 8.6 A|501:H562(880) 8.6 A|501:H103(880) 8.6 A|501:H172(880) 8.6 A|501:H171(880) 8.6 A|501:H48(880) 8.6 A|501:H071(880) 8.6 A|501:H37(880) 8.5 A|501:H41(880) 8.5 A|501:H582(880) 8.5 A|501:H211(880) 8.5 A|501:H47(880) 8.5 A|501:H591(880) 8.5 A|501:H182(880) 8.5 A|501:H592(880) 8.5 A|501:H202(880) 8.5 A|501:H581(880) 7.5 A|501:C4(880) 7.0 A|502:O1G(ANP) 6.9 A|502:N3(ANP) 6.7 A|501:N1(880) 6.0 A|211:CB(ALA) 5.9 A|501:C16(880) 5.8 A|502:C6(ANP) 5.0 A|192:CD(PRO) 4.9 A|502:O1B(ANP) 4.7 A|501:C2(880) 4.6 A|307:CD1(LEU) 4.4 A|501:N51(880) 4.3 A|310:CD(PRO) 4.2 A|309:CA(PHE) 4.1 A|501:N3(880) 4.1 A|502:N1(ANP) 3.9 A|222:CD(PRO) 3.9 A|373:CD(PRO) 3.8 A|318:O(PHE) 3.8 A|346:NZ(LYS) 3.8 A|357:CD(PRO) 3.7 A|221:CA(THR) 3.7 A|292:CD(PRO) 3.7 A|301:CA(ARG) 3.5 A|501:C39(880) 3.5 A|283:SG(CYS) 3.4 A|502:C2(ANP) 3.4 A|115:CB(MET) 3.4 A|284:CD(PRO) 3.3 A|371:CA(PRO) 3.3 A|66:CG(ASN) 3.3 A|372:CA(PRO) 3.3 A|367:OE2(GLU) (maximum number of reports in this screen output set to 100) (delta/sigma cutoff in this screen output is set to 3.000)