Screen output (gelly own version) Geometry function summary term number weight rms GooF function fn/numb ================================================================================================ BOND bond lengths (angs) 2107 2.000 0.0231 1.188 5950.23 2.824 bonds involving hydrogen 2035 2.000 0.1288 12.881 675269.63 331.828 ANGL bond angles (degs) 2871 2.000 1.66 1.021 5989.27 2.086 angles involving hydrogen 4627 2.000 1.52 0.506 2373.09 0.513 TORS split-harmonic tors 652 0.000 12.74 0.814 0.00 0.000 SINTOR sinusoidal tors 652 2.000 12.74 652.39 1.001 TRIG.onal planes (angs) 45 2.000 0.0020 0.099 0.89 0.020 PLAN general plane (angs) 643 5.000 0.0159 0.794 2029.05 3.156 BCORrelations (angs*2) 4142 20.000 2.104 0.293 7135.97 1.723 CONT (bad contacts) 0 5.000 0.00 IDEAL(ideal-dist contact) 5015 4.000 21137.17 CHIRAL (gelly semiharmon) 282 5.000 90.56 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 1.37 degs - monitor only WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: WARNING: 2052 bond lengths. Worst is 27.3 sigs 1.61 Angs A|501:C17=C16 (468) WARNING: 18 bond angles. Worst is 17.3 sigs 99.37 degs A|501:C2=C3=N11 (468) WARNING: 2 planes. Worst is 13.8 sigs 0.28 Angs A|501:C8=C7=N11=C3 (468) WARNING: 5 idealD contacts. Worst 15.7 sigs 1.17 Angs A|864:O=O (HOH) symm: 1555=11656 Weighted rms 0.0231 1.657 (temporary rms bond and angle for autobuster to pick up!) Bond length outliers, distances in Angstroms Actual Ideal Delta Sigma Delta/Sigma 1.610 1.392 -0.218 0.008 -27.274 A|501:C17=C16 (468) 1.098 1.415 0.317 0.014 22.648 A|501:N13=C15 (468) 0.929 1.089 0.160 0.010 15.966 A|259:CE2=HE2 (TYR) 0.929 1.089 0.160 0.010 15.955 A|24:CD2=HD2 (HIS) 0.929 1.089 0.160 0.010 15.950 A|222:CE3=HE3 (TRP) 0.930 1.089 0.159 0.010 15.949 A|249:CZ3=HZ3 (TRP) 0.930 1.089 0.159 0.010 15.947 A|230:CE3=HE3 (TRP) 0.930 1.089 0.159 0.010 15.946 A|97:CE1=HE1 (PHE) 0.930 1.089 0.159 0.010 15.945 A|70:CD2=HD2 (HIS) 0.930 1.089 0.159 0.010 15.944 A|174:CD2=HD2 (PHE) 0.930 1.089 0.159 0.010 15.943 A|182:CD2=HD2 (TYR) 0.930 1.089 0.159 0.010 15.943 A|113:CE1=HE1 (TYR) 0.930 1.089 0.159 0.010 15.943 A|41:CE2=HE2 (PHE) 0.930 1.089 0.159 0.010 15.940 A|121:CD2=HD2 (HIS) 0.930 1.089 0.159 0.010 15.939 A|108:CZ=HZ (PHE) 0.930 1.089 0.159 0.010 15.938 A|127:CE1=HE1 (TYR) 0.930 1.089 0.159 0.010 15.938 A|249:CH2=HH2 (TRP) 0.930 1.089 0.159 0.010 15.937 A|249:CE3=HE3 (TRP) 0.930 1.089 0.159 0.010 15.936 A|93:CD2=HD2 (HIS) 0.930 1.089 0.159 0.010 15.933 A|182:CE2=HE2 (TYR) 0.930 1.089 0.159 0.010 15.933 A|160:CZ3=HZ3 (TRP) 0.930 1.089 0.159 0.010 15.933 A|259:CE1=HE1 (TYR) 0.930 1.089 0.159 0.010 15.932 A|160:CE3=HE3 (TRP) 0.930 1.089 0.159 0.010 15.932 A|125:CE1=HE1 (TYR) 0.930 1.089 0.159 0.010 15.931 A|230:CD1=HD1 (TRP) 0.930 1.089 0.159 0.010 15.929 A|23:CE1=HE1 (PHE) 0.930 1.089 0.159 0.010 15.928 A|23:CD2=HD2 (PHE) 0.930 1.089 0.159 0.010 15.924 A|174:CE2=HE2 (PHE) 0.930 1.089 0.159 0.010 15.924 A|230:CZ3=HZ3 (TRP) 0.930 1.089 0.159 0.010 15.923 A|108:CD2=HD2 (PHE) 0.930 1.089 0.159 0.010 15.922 A|121:CE1=HE1 (HIS) 0.930 1.089 0.159 0.010 15.922 A|158:CD1=HD1 (TYR) 0.930 1.089 0.159 0.010 15.921 A|174:CD1=HD1 (PHE) 0.930 1.089 0.159 0.010 15.921 A|109:CE1=HE1 (PHE) 0.930 1.089 0.159 0.010 15.920 A|230:CZ2=HZ2 (TRP) 0.930 1.089 0.159 0.010 15.918 A|97:CE2=HE2 (PHE) 0.930 1.089 0.159 0.010 15.918 A|109:CD1=HD1 (PHE) 0.930 1.089 0.159 0.010 15.918 A|265:CD2=HD2 (HIS) 0.930 1.089 0.159 0.010 15.918 A|174:CZ=HZ (PHE) 0.930 1.089 0.159 0.010 15.917 A|113:CD2=HD2 (TYR) 0.930 1.089 0.159 0.010 15.917 A|249:CZ2=HZ2 (TRP) 0.930 1.089 0.159 0.010 15.917 A|160:CZ2=HZ2 (TRP) 0.930 1.089 0.159 0.010 15.915 A|97:CZ=HZ (PHE) 0.930 1.089 0.159 0.010 15.908 A|108:CE2=HE2 (PHE) 0.930 1.089 0.159 0.010 15.906 A|222:CH2=HH2 (TRP) 0.930 1.089 0.159 0.010 15.903 A|149:CZ=HZ (PHE) 0.930 1.089 0.159 0.010 15.903 A|41:CD2=HD2 (PHE) 0.930 1.089 0.159 0.010 15.901 A|97:CD1=HD1 (PHE) 0.930 1.089 0.159 0.010 15.900 A|158:CE1=HE1 (TYR) 0.930 1.089 0.159 0.010 15.899 A|222:CZ3=HZ3 (TRP) 0.930 1.089 0.159 0.010 15.899 A|149:CE2=HE2 (PHE) 0.930 1.089 0.159 0.010 15.898 A|127:CE2=HE2 (TYR) 0.930 1.089 0.159 0.010 15.898 A|222:CD1=HD1 (TRP) 0.930 1.089 0.159 0.010 15.895 A|127:CD1=HD1 (TYR) 0.930 1.089 0.159 0.010 15.894 A|125:CE2=HE2 (TYR) 0.930 1.089 0.159 0.010 15.892 A|109:CZ=HZ (PHE) 0.930 1.089 0.159 0.010 15.892 A|259:CD1=HD1 (TYR) 0.930 1.089 0.159 0.010 15.892 A|174:CE1=HE1 (PHE) 0.930 1.089 0.159 0.010 15.892 A|93:CE1=HE1 (HIS) 0.930 1.089 0.159 0.010 15.892 A|70:CE1=HE1 (HIS) 0.930 1.089 0.159 0.010 15.892 A|149:CD2=HD2 (PHE) 0.930 1.089 0.159 0.010 15.891 A|109:CE2=HE2 (PHE) 0.930 1.089 0.159 0.010 15.889 A|23:CZ=HZ (PHE) 0.930 1.089 0.159 0.010 15.889 A|97:CD2=HD2 (PHE) 0.930 1.089 0.159 0.010 15.888 A|160:CH2=HH2 (TRP) 0.930 1.089 0.159 0.010 15.884 A|23:CE2=HE2 (PHE) 0.930 1.089 0.159 0.010 15.883 A|149:CD1=HD1 (PHE) 0.930 1.089 0.159 0.010 15.881 A|41:CD1=HD1 (PHE) 0.930 1.089 0.159 0.010 15.880 A|24:CE1=HE1 (HIS) 0.930 1.089 0.159 0.010 15.876 A|127:CD2=HD2 (TYR) 0.930 1.089 0.159 0.010 15.875 A|113:CE2=HE2 (TYR) 0.930 1.089 0.159 0.010 15.874 A|182:CE1=HE1 (TYR) 0.930 1.089 0.159 0.010 15.874 A|149:CE1=HE1 (PHE) 0.930 1.089 0.159 0.010 15.873 A|109:CD2=HD2 (PHE) 0.930 1.089 0.159 0.010 15.872 A|230:CH2=HH2 (TRP) 0.930 1.089 0.159 0.010 15.872 A|125:CD1=HD1 (TYR) 0.930 1.089 0.159 0.010 15.872 A|108:CD1=HD1 (PHE) 0.930 1.089 0.159 0.010 15.870 A|23:CD1=HD1 (PHE) 0.930 1.089 0.159 0.010 15.867 A|113:CD1=HD1 (TYR) 0.930 1.089 0.159 0.010 15.866 A|222:CZ2=HZ2 (TRP) 0.930 1.089 0.159 0.010 15.865 A|259:CD2=HD2 (TYR) 0.930 1.089 0.159 0.010 15.865 A|158:CD2=HD2 (TYR) 0.930 1.089 0.159 0.010 15.861 A|182:CD1=HD1 (TYR) 0.930 1.089 0.159 0.010 15.860 A|160:CD1=HD1 (TRP) 0.930 1.089 0.159 0.010 15.857 A|249:CD1=HD1 (TRP) 0.930 1.089 0.159 0.010 15.857 A|158:CE2=HE2 (TYR) 0.930 1.089 0.159 0.010 15.853 A|125:CD2=HD2 (TYR) 0.930 1.089 0.159 0.010 15.851 A|265:CE1=HE1 (HIS) 0.931 1.089 0.158 0.010 15.850 A|41:CZ=HZ (PHE) 0.931 1.089 0.158 0.010 15.848 A|108:CE1=HE1 (PHE) 0.931 1.089 0.158 0.010 15.847 A|41:CE1=HE1 (PHE) 0.859 1.015 0.156 0.010 15.568 A|11:N=H (LEU) 0.859 1.015 0.156 0.010 15.564 A|43:NH1=HH11 (ARG) 0.859 1.015 0.156 0.010 15.564 A|67:ND2=HD22 (ASN) 0.859 1.015 0.156 0.010 15.562 A|190:N=H (ALA) 0.859 1.015 0.156 0.010 15.560 A|148:N=H (ASP) 0.859 1.015 0.156 0.010 15.559 A|231:ND2=HD22 (ASN) 0.859 1.015 0.156 0.010 15.554 A|252:N=H (ALA) 0.859 1.015 0.156 0.010 15.553 A|128:N=H (ALA) 0.859 1.015 0.156 0.010 15.552 A|172:N=H (ASN) Bond angle outliers, angles in degrees Actual Ideal Delta Sigma Delta/Sigma 99.367 111.500 12.133 0.700 17.333 A|501:C2=C3=N11 (468) 121.013 111.500 -9.513 0.700 -13.591 A|501:C4=C3=N11 (468) 108.348 103.700 -4.648 0.400 -11.621 A|500:C8A=N7A=C5A (NAD) 119.169 123.100 3.931 0.400 9.829 A|501:C18=C17=C16 (468) 119.959 128.800 8.841 0.900 9.824 A|500:N1A=C2A=N3A (NAD) 105.170 113.700 8.530 1.000 8.530 A|501:C7=N11=C10 (468) 110.074 114.800 4.726 0.600 7.876 A|501:C9=C12=N13 (468) 130.863 121.400 -9.463 1.300 -7.279 A|70:CB=CG=ND1 (HIS) 109.038 114.100 5.062 0.700 7.232 A|500:N9A=C8A=N7A (NAD) 118.472 127.100 8.628 1.200 7.190 A|501:C8=C7=O15 (468) 113.350 104.400 -8.950 1.300 -6.885 A|501:C7=C8=C9 (468) 123.702 119.600 -4.102 0.600 -6.837 A|501:C16=C17=CL1 (468) 124.246 117.800 -6.446 1.000 -6.446 A|500:C3N=C7N=N7N (NAD) 107.671 110.700 3.029 0.500 6.058 A|500:N7A=C5A=C4A (NAD) 122.807 126.800 3.993 0.700 5.704 A|500:C5A=C4A=N3A (NAD) 107.891 124.900 17.009 3.000 5.670 A|501:C3=N11=C7 (468) 118.696 110.900 -7.796 1.400 -5.568 A|501:C1=C2=C3 (468) 110.465 119.200 8.735 1.600 5.459 A|501:N13=C15=C16 (468) 113.288 108.300 -4.988 1.000 -4.988 A|501:C8=C7=N11 (468) 102.261 109.500 7.239 1.500 4.826 A|500:C4B=O4B=C1B (NAD) 115.907 110.900 -5.007 1.100 -4.552 A|501:C1=C6=C5 (468) 129.171 124.200 -4.971 1.100 -4.519 A|501:N13=C12=O14 (468) 123.048 129.700 6.652 1.600 4.158 A|70:CB=CG=CD2 (HIS) 115.849 111.300 -4.549 1.100 -4.135 A|501:C2=C1=C6 (468) 115.823 111.300 -4.523 1.100 -4.111 A|501:C4=C5=C6 (468) 130.873 121.900 -8.973 2.200 -4.079 A|501:N13=C15=C20 (468) 125.360 119.300 -6.060 1.500 -4.040 A|250:C(LEU)=A|251:N(PRO)=A|251:CA(PRO) 107.675 105.700 -1.975 0.500 -3.950 A|500:C4A=N9A=C8A (NAD) 100.505 111.000 10.495 2.700 3.887 A|37:N=CA=C (VAL) 119.377 107.800 -11.577 3.000 -3.859 A|501:C2=C3=H3 (468) 119.066 111.500 -7.566 2.000 -3.783 A|500:C2A=N3A=C4A (NAD) 121.088 111.000 -10.088 2.700 -3.736 A|157:N=CA=C (ALA) 105.742 110.900 5.158 1.400 3.684 A|501:C3=C4=C5 (468) 96.892 107.900 11.008 3.000 3.669 A|501:C4=C3=H3 (468) 107.263 105.800 -1.463 0.400 -3.657 A|500:N9A=C4A=C5A (NAD) 118.352 107.900 -10.452 2.900 -3.604 A|500:O1A=PA=O2A (NAD) 113.054 108.400 -4.654 1.300 -3.580 A|500:O4B=C1B=N9A (NAD) 101.345 111.000 9.655 2.700 3.576 A|64:N=CA=C (ASP) 120.352 111.000 -9.352 2.700 -3.464 A|134:N=CA=C (LEU) 101.762 111.000 9.238 2.700 3.422 A|260:N=CA=C (ALA) 121.553 113.100 -8.453 2.500 -3.381 A|14:N=CA=C (GLY) 118.662 121.300 2.638 0.800 3.298 A|501:C16=C15=C20 (468) 119.822 111.000 -8.822 2.700 -3.268 A|249:N=CA=C (TRP) 119.782 111.000 -8.782 2.700 -3.253 A|36:N=CA=C (LEU) 102.255 111.000 8.745 2.700 3.239 A|149:N=CA=C (PHE) 99.296 109.000 9.704 3.000 3.235 A|251:HA=CA=C (PRO) 119.663 111.000 -8.663 2.700 -3.208 A|42:N=CA=C (ASP) 121.029 113.100 -7.929 2.500 -3.172 A|33:N=CA=C (GLY) 118.740 122.800 4.060 1.300 3.123 A|500:N7N=C7N=O7N (NAD) 128.240 124.900 -3.340 1.100 -3.036 A|501:N11=C7=O15 (468) 119.187 111.000 -8.187 2.700 -3.032 A|123:N=CA=C (SER) Torsion angles in degrees. Actual Ideal Delta Sigma Delta/Sigma 175.081 90.000 -85.081 20.000 -4.254 A|121:CA=CB=CG=ND1 (HIS) -118.389 -60.000 58.389 15.000 3.893 A|233:CB=CG=CD=CE (LYS) -111.615 -60.000 51.615 15.000 3.441 A|45:N=CA=CB=CG (ARG) -130.141 -180.000 -49.859 15.000 -3.324 A|256:N=CA=CB=CG (ASP) -152.793 -90.000 62.793 20.000 3.140 A|70:CA=CB=CG=ND1 (HIS) PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero) Actual Sigma Act/Sigma 0.276 0.020 13.792 A|501:C8=C7=N11=C3 (468) 0.200 0.020 9.988 A|501:N11=C3=C7=C10 (468) 0.077 0.020 3.835 A|150:C=A|150:CA=A|150:O=A|151:N=A|151:CA=A|151:CD 0.066 0.020 3.275 A|139:C=A|139:CA=A|139:O=A|140:N=A|140:CA=A|140:CD Ideal-contact distance outliers, distances in Angstroms Actual ContactD Delta Sigma Delta/Sigma 1.166 2.740 1.574 0.100 15.738 A|864:O=O (HOH) symm: 1555=11656 1.899 2.740 0.841 0.100 8.414 A|764:O=O (HOH) symm: 1555=10665 1.217 2.400 1.183 0.200 5.917 A|153:HH12=HH22 (ARG) symm: 1555=4665 1.729 2.900 1.171 0.200 5.856 A|2:CG2=HG22 (THR) symm: 1555=10665 1.338 2.400 1.062 0.200 5.312 A|2:HG22=HG22 (THR) symm: 1555=10665 1.993 2.950 0.957 0.200 4.787 A|210:CD=H (GLU) 2.463 3.400 0.937 0.200 4.687 A|2:CG2=CG2 (THR) symm: 1555=10665 1.815 2.720 0.905 0.200 4.525 A|181:HD2(LYS)=A|761:O(HOH) 1.873 2.750 0.877 0.200 4.383 A|153:NH2=HH12 (ARG) symm: 1555=4665 1.883 2.750 0.867 0.200 4.335 A|153:NH1=HH22 (ARG) symm: 1555=4665 2.310 2.740 0.430 0.100 4.301 A|574:O(HOH)=A|796:O(HOH) 1.566 2.400 0.834 0.200 4.170 A|2:HG21=HG22 (THR) symm: 1555=10665 1.888 2.720 0.832 0.200 4.162 A|199:HE2(MET)=A|827:O(HOH) 2.296 3.100 0.804 0.200 4.022 A|153:NH1=NH2 (ARG) symm: 1555=4665 1.916 2.720 0.804 0.200 4.020 A|256:OD2(ASP)=A|265:HE1(HIS) symm: 1555=10665 1.930 2.720 0.790 0.200 3.951 A|101:HG21(THR)=A|115:OD2(ASP) 1.633 2.400 0.767 0.200 3.834 A|117:HG=HG (SER) symm: 1555=7555 1.642 2.400 0.758 0.200 3.791 A|158:HE1(TYR)=A|501:H82(468) 2.156 2.900 0.744 0.200 3.720 A|158:CD2(TYR)=A|162:HG1(THR) 2.411 2.770 0.359 0.100 3.586 A|53:NH1(ARG)=A|780:O(HOH) symm: 1555=11656 2.021 2.720 0.699 0.200 3.494 A|80:HG2(GLU)=A|860:O(HOH) 2.024 2.720 0.696 0.200 3.479 A|27:O(ARG)=A|31:HG3(GLU) 2.409 2.740 0.331 0.100 3.311 A|220:OE2(GLU)=A|780:O(HOH) 2.413 2.740 0.327 0.100 3.274 A|553:O(HOH)=A|658:O(HOH) 2.253 2.900 0.647 0.200 3.233 A|105:CG2(ILE)=A|210:HG2(GLU) 1.754 2.400 0.646 0.200 3.232 A|158:HD2(TYR)=A|162:HG1(THR) 2.264 2.900 0.636 0.200 3.179 A|210:CG=H (GLU) 2.093 2.720 0.627 0.200 3.136 A|198:O(ALA)=A|202:HG12(ILE) 1.774 2.400 0.626 0.200 3.130 A|45:HG3=HH11 (ARG) 2.099 2.720 0.621 0.200 3.104 A|220:O(GLU)=A|224:HG3(GLN) 2.101 2.720 0.619 0.200 3.095 A|215:O(ILE)=A|219:HG3(GLU) 2.431 2.740 0.309 0.100 3.093 A|693:O(HOH)=A|694:O(HOH) 1.785 2.400 0.615 0.200 3.075 A|16:HG23(ILE)=A|17:HG23(THR) 2.107 2.720 0.613 0.200 3.063 A|204:HA2(GLY)=A|651:O(HOH) symm: 1555=11656 2.470 3.080 0.610 0.200 3.051 A|199:SD=HA (MET) 2.439 2.740 0.301 0.100 3.013 A|584:O(HOH)=A|790:O(HOH) 1.798 2.400 0.602 0.200 3.012 A|153:HG3=HH11 (ARG) 2.439 2.740 0.301 0.100 3.008 A|593:O(HOH)=A|761:O(HOH) Have 0 atom centres with inverted chirality and 16 atom centres with approaching-planar chirality Atoms that make the largest contribution to overall function value. Report the (function contribution)/(median contribution). Median= 145.154 7.2 A|501:N11(468) 6.8 A|864:O(HOH) 6.8 A|501:C3(468) 6.5 A|501:C16(468) 6.0 A|501:C17(468) 5.1 A|501:C8(468) 4.9 A|501:N13(468) 4.5 A|501:C7(468) 4.5 A|501:C10(468) 4.4 A|501:C15(468) 4.1 A|2:CG2(THR) 3.9 A|153:NH1(ARG) 3.9 A|153:NH2(ARG) 3.8 A|501:C2(468) 3.6 A|53:NH1(ARG) 3.5 A|53:NH2(ARG) 3.4 A|67:ND2(ASN) 3.4 A|139:ND2(ASN) 3.4 A|214:NE2(GLN) 3.4 A|100:NE2(GLN) 3.4 A|45:NH1(ARG) 3.4 A|48:NE2(GLN) 3.4 A|77:NH1(ARG) 3.4 A|225:NH1(ARG) 3.4 A|173:NH1(ARG) 3.4 A|177:NH2(ARG) 3.4 A|43:NH1(ARG) 3.4 A|185:NH1(ARG) 3.4 A|49:NH2(ARG) 3.3 A|8:NZ(LYS) 3.3 A|185:NH2(ARG) 3.3 A|27:NH1(ARG) 3.3 A|27:NH2(ARG) 3.3 A|45:NH2(ARG) 3.3 A|49:NH1(ARG) 3.3 A|9:NH1(ARG) 3.3 A|195:NH1(ARG) 3.3 A|9:NH2(ARG) 3.3 A|231:ND2(ASN) 3.3 A|30:NE2(GLN) 3.3 A|225:NH2(ARG) 3.3 A|77:NH2(ARG) 3.3 A|195:NH2(ARG) 3.3 A|172:ND2(ASN) 3.3 A|173:NH2(ARG) 3.3 A|159:ND2(ASN) 3.3 A|106:ND2(ASN) 3.3 A|177:NH1(ARG) 3.3 A|43:NH2(ARG) 3.3 A|187:ND2(ASN) 3.3 A|35:NE2(GLN) 3.3 A|224:NE2(GLN) 3.3 A|216:NE2(GLN) 3.3 A|86:ND2(ASN) 3.3 A|267:NE2(GLN) 3.3 A|32:NE2(GLN) 3.3 A|66:NE2(GLN) 3.3 A|501:C4(468) 3.3 A|87:NZ(LYS) 3.3 A|233:NZ(LYS) 3.2 A|118:NZ(LYS) 3.2 A|240:NZ(LYS) 3.2 A|181:NZ(LYS) 3.2 A|57:NZ(LYS) 3.2 A|132:NZ(LYS) 3.2 A|165:NZ(LYS) 3.1 A|105:CG2(ILE) 3.1 A|130:CE(MET) 3.1 A|101:CG2(THR) 3.0 A|501:C23(468) 3.0 A|215:CG2(ILE) 3.0 A|198:CB(ALA) 3.0 A|44:CD2(LEU) 3.0 A|239:CB(ALA) 3.0 A|202:CG2(ILE) 3.0 A|157:CB(ALA) 3.0 A|17:CG2(THR) 3.0 A|46:CD2(LEU) 3.0 A|197:CD2(LEU) 3.0 A|236:CG2(THR) 3.0 A|215:CD1(ILE) 3.0 A|147:CE(MET) 3.0 A|161:CE(MET) 3.0 A|171:CG1(VAL) 3.0 A|258:CD1(ILE) 3.0 A|116:CG1(VAL) 3.0 A|199:CE(MET) 3.0 A|50:CG2(ILE) 3.0 A|37:CG2(VAL) 3.0 A|120:CG2(ILE) 3.0 A|202:CD1(ILE) 3.0 A|95:CG2(ILE) 3.0 A|21:CG2(ILE) 3.0 A|29:CB(ALA) 3.0 A|122:CG2(ILE) 3.0 A|264:CB(ALA) 3.0 A|11:CD2(LEU) 3.0 A|244:CB(ALA) 3.0 A|58:CB(ALA) 3.0 A|135:CD2(LEU) (maximum number of reports in this screen output set to 100) (delta/sigma cutoff in this screen output is set to 3.000)