Running PDBSTAT from Linux Ayuda is on: /farm/software/PdbStat/PdbStat-5.7 (C) (C) Pdbstat -- A program to evaluate some statistics of macromolecules, (C) given the cartesian coordinates. (C) (C) (c) Copyright 1992-2012 Roberto Tejero and Gaetano T. Montelione (C) Center for Advanced Technology and Medicine (CABM) (C) Rutgers University (C) ** VERSION: 5.7-exp dom mar 10 23:17:04 UTC 2013 ** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ===============> W E L C O M E to PDBStat <================ PDBStat has become a tool able (between other things) of: a) read and interconvert between DISMAN, DYANA, PDB, DISCOVER, IMPACT b) elaborate some info about the molecule as MW, Radius of gyration, .. c) investigate the setereochemical quality of a protein by evaluating phi, psi, chi1, impropers and chirality The sequence of acts should be: 1.- read a file (coords, constr) 2.- read a sequence file (can be free format) 3.- Follow menu (calculating, writing ...) NOTE: Be aware that if you read in a constraint file you *ALWAYS* need to read a sequence file also HAVE FUN AND ENJOY !! **** For more info type `help' or `menu' **** --> ... Reading/Loading Distances file ... 125 distance records read --> ... Reading/Loading Dihedral Library .. 1119 library records read PdbStat> [rea]d [hel]p [his]tory [men]u [phi] [qui]t... PdbStat> leyendo PDB > locate_file(): file `CTR107_NMR_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 29-DEC-08 2KCU > ReadCoordsPdb(): >> TITLE NMR SOLUTION STRUCTURE OF AN UNCHARACTERIZED PROTEIN FROM > ReadCoordsPdb(): >> TITLE 2 CHLOROBIUM TEPIDUM. NORTHEAST STRUCTURAL GENOMICS TARGET > ReadCoordsPdb(): >> TITLE 3 CTR107 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): Counting models in file `CTR107_NMR_em_bcr3.pdb'; Model: 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 > ReadCoordsPdb(): After scanning there is(are) 20 model(s) > ReadCoordsPdb(): what model do you want [(1 to 20) or all] ?_ > ReadCoordsPdb(): Reading *all* models in file CTR107_NMR_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (20) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 49900 ATOM records read from file > ReadCoordsPdb(): --> 49900 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > ReadCoordsPdb(): ** monomer, 1 [1] chains ** PdbStat> > calc_order_parameters(): ... Evaluating Dihedrals CHAIN .GT. SUM.GT. RES ID DIH S(phi) S(psi) S(chi1) S(chi2) S(chi3) S(chi4) S(chi5) 0.90 1.6 ----------------------------------------------------------------------------------- MET A 1 0.498 0.076 0.429 0.119 ASP A 2 0.315 0.411 0.458 0.159 PHE A 3 0.539 0.386 0.432 0.388 GLU A 4 0.273 0.500 0.356 0.319 0.278 CYS A 5 0.525 0.580 0.598 GLN A 6 0.512 0.678 0.441 0.519 0.352 PHE A 7 0.536 0.843 0.607 0.229 VAL A 8 0.909 0.983 0.471 8 8 CYS A 9 0.962 0.955 0.518 9 9 GLU A 10 0.971 0.982 0.112 0.714 0.356 10 10 LEU A 11 0.984 0.983 0.743 0.367 11 11 LYS A 12 0.974 0.967 0.337 0.352 0.222 0.351 12 12 GLU A 13 0.979 0.972 0.372 0.495 0.391 13 13 LEU A 14 0.956 0.962 0.847 0.217 14 14 ALA A 15 0.977 0.996 15 15 PRO A 16 0.994 0.961 0.952 0.889 16 16 VAL A 17 0.967 0.951 0.528 17 17 PRO A 18 0.987 0.985 0.946 0.877 18 18 ALA A 19 0.964 0.980 19 19 LEU A 20 0.984 0.992 0.522 0.288 20 20 LEU A 21 0.960 0.973 0.720 0.140 21 21 ILE A 22 0.941 0.940 0.461 0.163 22 22 ARG A 23 0.982 0.988 0.499 0.771 0.421 0.720 0.998 23 23 THR A 24 0.966 0.930 0.476 24 24 GLN A 25 0.952 0.980 0.657 0.481 0.430 25 25 THR A 26 0.899 0.920 0.586 26 ALA A 27 0.917 0.948 27 27 MET A 28 0.465 0.330 0.222 0.851 0.356 SER A 29 0.106 0.871 0.546 GLU A 30 0.909 0.881 0.755 0.547 0.535 30 LEU A 31 0.987 0.969 0.482 0.058 31 31 GLY A 32 0.979 0.983 32 32 SER A 33 0.995 0.994 0.752 33 33 LEU A 34 0.996 0.990 0.659 0.106 34 34 PHE A 35 0.991 0.991 0.880 0.548 35 35 GLU A 36 0.995 0.987 0.603 0.266 0.269 36 36 ALA A 37 0.987 0.980 37 37 GLY A 38 0.994 0.991 38 38 TYR A 39 0.991 0.979 0.327 0.537 39 39 HIS A 40 0.996 0.993 0.652 0.314 40 40 ASP A 41 0.941 0.488 0.760 0.473 ILE A 42 0.628 0.593 0.135 0.710 LEU A 43 0.647 0.830 0.580 0.279 GLN A 44 0.993 0.960 0.515 0.227 0.370 44 44 LEU A 45 0.992 0.959 0.727 0.399 45 45 LEU A 46 0.965 0.984 0.771 0.316 46 46 ALA A 47 0.996 0.984 47 47 GLY A 48 0.977 0.914 48 48 GLN A 49 0.945 0.953 0.623 0.685 0.226 49 49 GLY A 50 0.958 0.973 50 50 LYS A 51 0.962 0.989 0.534 0.738 0.334 0.734 51 51 SER A 52 0.961 0.992 0.548 52 52 PRO A 53 0.986 0.975 0.969 0.900 53 53 SER A 54 0.987 0.932 0.610 54 54 GLY A 55 0.937 0.983 55 55 PRO A 56 0.994 0.996 0.946 0.876 56 56 PRO A 57 0.995 0.991 0.948 0.873 57 57 PHE A 58 0.992 0.870 0.617 0.710 58 ALA A 59 0.894 0.993 59 ARG A 60 0.974 0.988 0.386 0.794 0.361 0.734 0.998 60 60 TYR A 61 0.981 0.980 0.584 0.189 61 61 PHE A 62 0.981 0.944 0.740 0.606 62 62 GLY A 63 0.555 0.523 MET A 64 0.621 0.600 0.805 0.296 0.111 SER A 65 0.737 0.186 0.399 ALA A 66 0.591 0.235 GLY A 67 0.187 0.935 THR A 68 0.892 0.982 0.907 68 PHE A 69 0.904 0.941 0.313 0.248 69 69 GLU A 70 0.985 0.976 0.609 0.623 0.425 70 70 VAL A 71 0.975 0.969 0.992 71 71 GLU A 72 0.949 0.942 0.614 0.687 0.531 72 72 PHE A 73 0.993 0.915 0.269 0.200 73 73 GLY A 74 0.678 0.777 PHE A 75 0.935 0.995 0.501 0.407 75 75 PRO A 76 0.990 0.984 0.960 0.895 76 76 VAL A 77 0.993 0.976 0.949 77 77 GLU A 78 0.960 0.978 0.367 0.118 0.260 78 78 GLY A 79 0.833 0.194 GLY A 80 0.180 0.936 VAL A 81 0.955 0.998 0.998 81 81 GLU A 82 0.949 0.950 0.498 0.370 0.310 82 82 GLY A 83 0.904 0.935 83 83 SER A 84 0.888 0.545 0.235 GLY A 85 0.837 0.650 ARG A 86 0.710 0.957 0.317 0.680 0.477 0.849 0.999 VAL A 87 0.960 0.958 0.544 87 87 VAL A 88 0.984 0.973 0.999 88 88 THR A 89 0.963 0.986 0.089 89 89 GLY A 90 0.944 0.929 90 90 LEU A 91 0.932 0.978 0.239 0.398 91 91 THR A 92 0.995 0.970 0.620 92 92 PRO A 93 0.985 0.969 0.931 0.871 93 93 SER A 94 0.932 0.968 0.249 94 94 GLY A 95 0.903 0.912 95 95 LYS A 96 0.900 0.966 0.582 0.152 0.708 0.502 96 96 ALA A 97 0.984 0.980 97 97 ALA A 98 0.993 0.987 98 98 SER A 99 0.975 0.977 0.152 99 99 SER A 100 0.965 0.963 0.319 100 100 LEU A 101 0.988 0.967 0.355 0.601 101 101 TYR A 102 0.958 0.968 0.630 0.436 102 102 ILE A 103 0.981 0.977 0.663 0.182 103 103 GLY A 104 0.964 0.990 104 104 PRO A 105 0.989 0.837 0.950 0.894 105 TYR A 106 0.968 0.975 0.821 0.328 106 106 GLY A 107 0.893 0.805 107 GLU A 108 0.898 0.872 0.433 0.783 0.360 108 ILE A 109 0.998 0.988 0.756 0.455 109 109 GLU A 110 0.991 0.989 0.359 0.537 0.504 110 110 ALA A 111 0.997 0.993 111 111 VAL A 112 0.995 0.995 0.711 112 112 TYR A 113 0.998 0.994 0.667 0.344 113 113 ASP A 114 0.995 0.989 0.823 0.216 114 114 ALA A 115 0.988 0.994 115 115 LEU A 116 0.993 0.991 0.741 0.342 116 116 MET A 117 0.995 0.995 0.475 0.514 0.168 117 117 LYS A 118 0.994 0.984 0.697 0.401 0.663 0.230 118 118 TRP A 119 0.994 0.993 0.819 0.677 119 119 VAL A 120 0.994 0.995 0.825 120 120 ASP A 121 0.993 0.994 0.995 0.697 121 121 ASP A 122 0.991 0.992 0.951 0.884 122 122 ASN A 123 0.981 0.971 0.653 0.788 123 123 GLY A 124 0.992 0.922 124 124 PHE A 125 0.925 0.990 0.626 0.369 125 125 ASP A 126 0.886 0.949 0.402 0.475 126 LEU A 127 0.810 0.965 0.878 0.249 127 SER A 128 0.924 0.699 0.472 GLY A 129 0.284 0.435 GLU A 130 0.896 0.921 0.067 0.473 0.299 130 ALA A 131 0.949 0.981 131 131 TYR A 132 0.978 0.980 0.362 0.185 132 132 GLU A 133 0.981 0.944 0.545 0.682 0.787 133 133 ILE A 134 0.923 0.979 0.320 0.682 134 134 TYR A 135 0.962 0.811 0.941 0.604 135 LEU A 136 0.811 0.196 0.344 0.073 ASP A 137 0.338 0.888 0.568 0.336 ASN A 138 0.901 0.948 0.297 0.348 138 138 PRO A 139 0.981 0.962 0.940 0.874 139 139 ALA A 140 0.906 0.912 140 140 GLU A 141 0.861 0.893 0.377 0.370 0.357 141 THR A 142 0.896 0.101 0.701 ALA A 143 0.199 0.901 PRO A 144 0.989 0.473 0.927 0.864 ASP A 145 0.558 0.957 0.707 0.602 GLN A 146 0.966 0.952 0.577 0.727 0.218 146 146 LEU A 147 0.980 0.882 0.651 0.369 147 ARG A 148 0.941 0.980 0.376 0.711 0.251 0.831 0.999 148 148 THR A 149 0.972 0.955 0.937 149 149 ARG A 150 0.944 0.980 0.014 0.856 0.414 0.667 0.998 150 150 VAL A 151 0.988 0.988 0.997 151 151 SER A 152 0.985 0.980 0.478 152 152 LEU A 153 0.968 0.966 0.274 0.175 153 153 MET A 154 0.975 0.688 0.516 0.450 0.115 LEU A 155 0.671 0.214 0.514 0.401 HIS A 156 0.256 0.231 0.712 0.190 GLU A 157 0.030 0.081 0.363 0.596 0.391 SER A 158 0.409 0.445 0.378 LEU A 159 0.555 0.222 0.520 0.222 GLU A 160 0.541 0.770 0.605 0.283 0.260 HIS A 161 0.626 0.451 0.454 0.470 HIS A 162 0.489 0.519 0.205 0.227 HIS A 163 0.542 0.530 0.346 0.453 HIS A 164 0.419 0.732 0.235 0.411 HIS A 165 0.746 0.558 0.239 0.182 HIS A 166 0.813 0.475 0.286 Ranges: 12 from: A 8 to A 25 from: A 31 to A 40 from: A 44 to A 57 from: A 60 to A 62 from: A 69 to A 73 from: A 75 to A 78 from: A 81 to A 83 from: A 87 to A 104 from: A 109 to A 125 from: A 131 to A 134 from: A 138 to A 140 from: A 148 to A 153 PdbStat> > do_average_coords(): Making average for backbone atoms > do_average_coords(): Calculating center of masses > do_average_coords(): Calling optimal rotation for backbone onto model 1 > do_average_coords(): Calc. average coordinates backbone > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 1 is: 1.085 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 2 is: 1.039 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 3 is: 1.725 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 4 is: 1.034 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 5 is: 1.274 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 6 is: 1.546 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 7 is: 1.707 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 8 is: 1.644 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 9 is: 1.431 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 10 is: 1.006 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 11 is: 1.768 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 12 is: 1.098 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 13 is: 1.858 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 14 is: 0.988 (*) > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 15 is: 1.454 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 16 is: 1.297 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 17 is: 1.687 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 18 is: 1.044 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 19 is: 1.253 > Kabsch RMSD of backbone atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 20 is: 2.271 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[8..25],[31..40],[44..57],[60..62],[69..73],[75..78],[81..83],[87..104],[109..125],[131..134],[138..140],[148..153], is: 1.410 > Range of RMSD values to reference struct. is 0.988 to 2.271 > do_average_coords(): Making average for heavy atoms > do_average_coords(): Calculating center of masses > do_average_coords(): Calling optimal rotation for heavy onto model 1 > do_average_coords(): Calc. average coordinates heavy > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 1 is: 1.644 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 2 is: 1.525 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 3 is: 2.016 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 4 is: 1.549 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 5 is: 1.748 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 6 is: 1.954 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 7 is: 2.036 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 8 is: 1.949 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 9 is: 1.923 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 10 is: 1.494 (*) > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 11 is: 1.980 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 12 is: 1.547 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 13 is: 2.165 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 14 is: 1.519 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 15 is: 1.858 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 16 is: 1.742 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 17 is: 2.008 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 18 is: 1.641 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 19 is: 1.740 > Kabsch RMSD of heavy atoms in res. A[8..25],A[31..40],A[44..57],A[60..62],A[69..73],A[75..78],A[81..83],A[87..104],A[109..125],A[131..134],A[138..140],A[148..153],for model 20 is: 2.609 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[8..25],[31..40],[44..57],[60..62],[69..73],[75..78],[81..83],[87..104],[109..125],[131..134],[138..140],[148..153], is: 1.832 > Range of RMSD values to reference struct. is 1.494 to 2.609 PdbStat> PdbStat> *END* of program detected, BYE! ...