USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= -0.677 K(o=-1.7,f=-1.2) USER MOD Set 1.2: A 10 HIS : no HD1:sc= -1.06 K(o=-1.7,f=-0.68) USER MOD Single : A 1 ILE N :NH3+ 136:sc= -0.0721 (180deg=-0.729) USER MOD Single : A 9 HIS : no HD1:sc= -0.819! C(o=-0.82!,f=-8.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.000154 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.907 4.251 -0.514 1.00 0.00 N ATOM 2 CA ILE A 1 -5.834 5.250 -0.790 1.00 0.00 C ATOM 3 C ILE A 1 -4.610 4.969 0.093 1.00 0.00 C ATOM 4 O ILE A 1 -4.501 5.448 1.204 1.00 0.00 O ATOM 5 CB ILE A 1 -6.465 6.609 -0.459 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.532 7.740 -0.917 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.706 6.721 1.047 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.262 7.745 -0.063 1.00 0.00 C ATOM 0 H1 ILE A 1 -7.824 4.736 -0.447 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.940 3.554 -1.286 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.706 3.765 0.383 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.482 5.215 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.418 6.693 -0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -5.274 7.607 -1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.041 8.700 -0.833 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.154 7.689 1.273 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.379 5.926 1.368 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.757 6.628 1.575 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -3.605 8.549 -0.393 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.527 7.899 0.983 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.748 6.790 -0.170 1.00 0.00 H new ATOM 22 N CYS A 2 -3.685 4.193 -0.401 1.00 0.00 N ATOM 23 CA CYS A 2 -2.465 3.873 0.399 1.00 0.00 C ATOM 24 C CYS A 2 -1.299 3.535 -0.534 1.00 0.00 C ATOM 25 O CYS A 2 -1.395 2.664 -1.375 1.00 0.00 O ATOM 26 CB CYS A 2 -2.808 2.661 1.291 1.00 0.00 C ATOM 27 SG CYS A 2 -4.326 1.824 0.740 1.00 0.00 S ATOM 0 H CYS A 2 -3.720 3.765 -1.326 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.166 4.725 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.978 1.954 1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.929 2.992 2.322 1.00 0.00 H new ATOM 32 N VAL A 3 -0.200 4.224 -0.388 1.00 0.00 N ATOM 33 CA VAL A 3 0.980 3.956 -1.262 1.00 0.00 C ATOM 34 C VAL A 3 2.169 3.494 -0.423 1.00 0.00 C ATOM 35 O VAL A 3 3.283 3.387 -0.894 1.00 0.00 O ATOM 36 CB VAL A 3 1.275 5.296 -1.924 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.693 5.291 -2.503 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.264 5.549 -3.045 1.00 0.00 C ATOM 0 H VAL A 3 -0.067 4.964 0.301 1.00 0.00 H new ATOM 0 HA VAL A 3 0.791 3.168 -1.991 1.00 0.00 H new ATOM 0 HB VAL A 3 1.196 6.087 -1.179 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.897 6.252 -2.975 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.412 5.120 -1.702 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.780 4.497 -3.245 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.477 6.508 -3.517 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.338 4.755 -3.788 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.744 5.565 -2.630 1.00 0.00 H new ATOM 48 N VAL A 4 1.928 3.223 0.815 1.00 0.00 N ATOM 49 CA VAL A 4 3.029 2.765 1.716 1.00 0.00 C ATOM 50 C VAL A 4 3.557 1.402 1.264 1.00 0.00 C ATOM 51 O VAL A 4 2.988 0.748 0.413 1.00 0.00 O ATOM 52 CB VAL A 4 2.415 2.668 3.118 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.019 2.050 3.034 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.297 1.793 4.016 1.00 0.00 C ATOM 0 H VAL A 4 1.011 3.296 1.256 1.00 0.00 H new ATOM 0 HA VAL A 4 3.873 3.455 1.699 1.00 0.00 H new ATOM 0 HB VAL A 4 2.346 3.671 3.540 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.589 1.984 4.034 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.382 2.673 2.406 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.089 1.051 2.603 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.854 1.729 5.010 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.374 0.793 3.588 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.291 2.233 4.090 1.00 0.00 H new ATOM 64 N GLN A 5 4.646 0.981 1.835 1.00 0.00 N ATOM 65 CA GLN A 5 5.240 -0.333 1.459 1.00 0.00 C ATOM 66 C GLN A 5 5.311 -0.483 -0.055 1.00 0.00 C ATOM 67 O GLN A 5 4.396 -0.961 -0.696 1.00 0.00 O ATOM 68 CB GLN A 5 4.317 -1.389 2.036 1.00 0.00 C ATOM 69 CG GLN A 5 4.854 -1.851 3.390 1.00 0.00 C ATOM 70 CD GLN A 5 3.791 -2.683 4.104 1.00 0.00 C ATOM 71 OE1 GLN A 5 3.044 -3.405 3.474 1.00 0.00 O ATOM 72 NE2 GLN A 5 3.690 -2.613 5.403 1.00 0.00 N ATOM 0 H GLN A 5 5.157 1.494 2.553 1.00 0.00 H new ATOM 0 HA GLN A 5 6.257 -0.425 1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.311 -0.985 2.151 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.244 -2.236 1.354 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.760 -2.441 3.251 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.125 -0.989 3.999 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.317 -2.007 5.931 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.984 -3.165 5.890 1.00 0.00 H new ATOM 81 N ASP A 6 6.407 -0.094 -0.616 1.00 0.00 N ATOM 82 CA ASP A 6 6.596 -0.217 -2.087 1.00 0.00 C ATOM 83 C ASP A 6 6.877 -1.676 -2.441 1.00 0.00 C ATOM 84 O ASP A 6 6.785 -2.086 -3.579 1.00 0.00 O ATOM 85 CB ASP A 6 7.817 0.645 -2.392 1.00 0.00 C ATOM 86 CG ASP A 6 7.365 2.059 -2.762 1.00 0.00 C ATOM 87 OD1 ASP A 6 6.588 2.626 -2.011 1.00 0.00 O ATOM 88 OD2 ASP A 6 7.802 2.549 -3.790 1.00 0.00 O ATOM 0 H ASP A 6 7.198 0.312 -0.115 1.00 0.00 H new ATOM 0 HA ASP A 6 5.721 0.097 -2.655 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.477 0.678 -1.525 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.388 0.208 -3.211 1.00 0.00 H new ATOM 93 N TRP A 7 7.222 -2.458 -1.457 1.00 0.00 N ATOM 94 CA TRP A 7 7.517 -3.898 -1.693 1.00 0.00 C ATOM 95 C TRP A 7 6.510 -4.758 -0.937 1.00 0.00 C ATOM 96 O TRP A 7 6.390 -5.946 -1.160 1.00 0.00 O ATOM 97 CB TRP A 7 8.922 -4.121 -1.133 1.00 0.00 C ATOM 98 CG TRP A 7 9.125 -3.322 0.118 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.946 -2.258 0.221 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.519 -3.499 1.431 1.00 0.00 C ATOM 101 NE1 TRP A 7 9.894 -1.773 1.514 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.027 -2.504 2.299 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.593 -4.417 1.946 1.00 0.00 C ATOM 104 CZ2 TRP A 7 8.629 -2.424 3.634 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.188 -4.342 3.289 1.00 0.00 C ATOM 106 CH2 TRP A 7 7.706 -3.347 4.132 1.00 0.00 C ATOM 0 H TRP A 7 7.313 -2.156 -0.487 1.00 0.00 H new ATOM 0 HA TRP A 7 7.455 -4.164 -2.748 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.071 -5.180 -0.923 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.665 -3.836 -1.877 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.547 -1.850 -0.578 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.431 -0.972 1.847 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.188 -5.187 1.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.031 -1.655 4.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.474 -5.054 3.675 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.392 -3.295 5.164 1.00 0.00 H new ATOM 117 N GLY A 8 5.788 -4.158 -0.040 1.00 0.00 N ATOM 118 CA GLY A 8 4.787 -4.917 0.745 1.00 0.00 C ATOM 119 C GLY A 8 3.389 -4.498 0.296 1.00 0.00 C ATOM 120 O GLY A 8 2.691 -3.785 0.986 1.00 0.00 O ATOM 0 H GLY A 8 5.850 -3.165 0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.925 -5.988 0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.916 -4.722 1.810 1.00 0.00 H new ATOM 124 N HIS A 9 2.983 -4.930 -0.864 1.00 0.00 N ATOM 125 CA HIS A 9 1.634 -4.548 -1.373 1.00 0.00 C ATOM 126 C HIS A 9 0.549 -5.390 -0.698 1.00 0.00 C ATOM 127 O HIS A 9 0.664 -6.594 -0.582 1.00 0.00 O ATOM 128 CB HIS A 9 1.654 -4.855 -2.875 1.00 0.00 C ATOM 129 CG HIS A 9 2.996 -4.519 -3.467 1.00 0.00 C ATOM 130 ND1 HIS A 9 3.474 -5.149 -4.607 1.00 0.00 N ATOM 131 CD2 HIS A 9 3.971 -3.630 -3.093 1.00 0.00 C ATOM 132 CE1 HIS A 9 4.686 -4.634 -4.875 1.00 0.00 C ATOM 133 NE2 HIS A 9 5.037 -3.703 -3.985 1.00 0.00 N ATOM 0 H HIS A 9 3.526 -5.532 -1.483 1.00 0.00 H new ATOM 0 HA HIS A 9 1.417 -3.500 -1.168 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.432 -5.909 -3.039 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.875 -4.283 -3.379 1.00 0.00 H new ATOM 0 HD2 HIS A 9 3.920 -2.973 -2.237 1.00 0.00 H new ATOM 0 HE1 HIS A 9 5.301 -4.937 -5.709 1.00 0.00 H new ATOM 0 HE2 HIS A 9 5.901 -3.161 -3.963 1.00 0.00 H new ATOM 141 N HIS A 10 -0.510 -4.764 -0.267 1.00 0.00 N ATOM 142 CA HIS A 10 -1.614 -5.522 0.384 1.00 0.00 C ATOM 143 C HIS A 10 -2.863 -5.469 -0.507 1.00 0.00 C ATOM 144 O HIS A 10 -2.900 -6.067 -1.565 1.00 0.00 O ATOM 145 CB HIS A 10 -1.851 -4.812 1.718 1.00 0.00 C ATOM 146 CG HIS A 10 -0.743 -5.157 2.674 1.00 0.00 C ATOM 147 ND1 HIS A 10 -0.775 -4.785 4.010 1.00 0.00 N ATOM 148 CD2 HIS A 10 0.438 -5.835 2.504 1.00 0.00 C ATOM 149 CE1 HIS A 10 0.354 -5.239 4.585 1.00 0.00 C ATOM 150 NE2 HIS A 10 1.130 -5.886 3.711 1.00 0.00 N ATOM 0 H HIS A 10 -0.659 -3.757 -0.338 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.377 -6.575 0.536 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.892 -3.733 1.566 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.812 -5.111 2.136 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.779 -6.264 1.574 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.602 -5.097 5.626 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.034 -6.323 3.889 1.00 0.00 H new ATOM 158 N ARG A 11 -3.882 -4.754 -0.105 1.00 0.00 N ATOM 159 CA ARG A 11 -5.112 -4.659 -0.951 1.00 0.00 C ATOM 160 C ARG A 11 -5.828 -3.337 -0.664 1.00 0.00 C ATOM 161 O ARG A 11 -6.788 -3.290 0.078 1.00 0.00 O ATOM 162 CB ARG A 11 -6.038 -5.843 -0.581 1.00 0.00 C ATOM 163 CG ARG A 11 -5.373 -6.821 0.401 1.00 0.00 C ATOM 164 CD ARG A 11 -5.350 -6.213 1.806 1.00 0.00 C ATOM 165 NE ARG A 11 -4.288 -6.971 2.526 1.00 0.00 N ATOM 166 CZ ARG A 11 -4.189 -6.898 3.828 1.00 0.00 C ATOM 167 NH1 ARG A 11 -5.196 -6.481 4.545 1.00 0.00 N ATOM 168 NH2 ARG A 11 -3.077 -7.250 4.414 1.00 0.00 N ATOM 0 H ARG A 11 -3.917 -4.232 0.771 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.852 -4.697 -2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.957 -5.458 -0.140 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.320 -6.378 -1.488 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.918 -7.765 0.413 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.357 -7.043 0.075 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.123 -5.147 1.773 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.316 -6.318 2.299 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.634 -7.551 2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.068 -6.209 4.091 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.112 -6.427 5.560 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.289 -7.581 3.857 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.996 -7.194 5.429 1.00 0.00 H new ATOM 182 N CYS A 12 -5.369 -2.258 -1.244 1.00 0.00 N ATOM 183 CA CYS A 12 -6.028 -0.942 -0.998 1.00 0.00 C ATOM 184 C CYS A 12 -7.402 -0.906 -1.671 1.00 0.00 C ATOM 185 O CYS A 12 -8.191 -0.008 -1.450 1.00 0.00 O ATOM 186 CB CYS A 12 -5.095 0.098 -1.623 1.00 0.00 C ATOM 187 SG CYS A 12 -3.684 0.386 -0.525 1.00 0.00 S ATOM 0 H CYS A 12 -4.568 -2.232 -1.876 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.189 -0.754 0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.747 -0.249 -2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.634 1.030 -1.791 1.00 0.00 H new ATOM 192 N THR A 13 -7.696 -1.878 -2.491 1.00 0.00 N ATOM 193 CA THR A 13 -9.019 -1.900 -3.176 1.00 0.00 C ATOM 194 C THR A 13 -9.568 -3.329 -3.218 1.00 0.00 C ATOM 195 O THR A 13 -9.049 -4.176 -3.918 1.00 0.00 O ATOM 196 CB THR A 13 -8.742 -1.387 -4.591 1.00 0.00 C ATOM 197 OG1 THR A 13 -7.483 -0.727 -4.616 1.00 0.00 O ATOM 198 CG2 THR A 13 -9.839 -0.404 -5.001 1.00 0.00 C ATOM 0 H THR A 13 -7.077 -2.657 -2.716 1.00 0.00 H new ATOM 0 HA THR A 13 -9.762 -1.290 -2.661 1.00 0.00 H new ATOM 0 HB THR A 13 -8.728 -2.227 -5.286 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.303 -0.399 -5.522 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.642 -0.038 -6.009 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.805 -0.908 -4.980 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.853 0.436 -4.307 1.00 0.00 H new HETATM 206 N NH2 A 14 -10.605 -3.636 -2.488 1.00 0.00 N TER 209 NH2 A 14