USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 hydrogens (0 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 Single : A 1 ASN : amide:sc= -0.0525 K(o=-0.053,f=-0.92) USER MOD Single : A 1 ASN N :NH3+ 171:sc= -0.102 (180deg=-0.259) USER MOD Single : A 9 ASN : amide:sc= -4.66! C(o=-4.7!,f=-16!) USER MOD Single : A 13 THR OG1 : rot -59:sc= 0.0956 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -0.973 6.949 -7.022 1.00 0.00 N ATOM 2 CA ASN A 1 0.515 6.937 -7.127 1.00 0.00 C ATOM 3 C ASN A 1 1.129 6.438 -5.821 1.00 0.00 C ATOM 4 O ASN A 1 2.286 6.668 -5.534 1.00 0.00 O ATOM 5 CB ASN A 1 0.905 8.390 -7.378 1.00 0.00 C ATOM 6 CG ASN A 1 1.218 8.587 -8.862 1.00 0.00 C ATOM 7 OD1 ASN A 1 0.720 7.864 -9.702 1.00 0.00 O ATOM 8 ND2 ASN A 1 2.032 9.541 -9.224 1.00 0.00 N ATOM 0 H1 ASN A 1 -1.376 7.430 -7.852 1.00 0.00 H new ATOM 0 H2 ASN A 1 -1.326 5.972 -6.983 1.00 0.00 H new ATOM 0 H3 ASN A 1 -1.256 7.454 -6.158 1.00 0.00 H new ATOM 0 HA ASN A 1 0.869 6.277 -7.919 1.00 0.00 H new ATOM 0 HB2 ASN A 1 0.094 9.052 -7.076 1.00 0.00 H new ATOM 0 HB3 ASN A 1 1.774 8.654 -6.774 1.00 0.00 H new ATOM 0 HD21 ASN A 1 2.249 9.679 -10.211 1.00 0.00 H new ATOM 0 HD22 ASN A 1 2.451 10.149 -8.520 1.00 0.00 H new ATOM 17 N ASP A 2 0.356 5.757 -5.032 1.00 0.00 N ATOM 18 CA ASP A 2 0.877 5.235 -3.736 1.00 0.00 C ATOM 19 C ASP A 2 0.715 3.714 -3.671 1.00 0.00 C ATOM 20 O ASP A 2 0.385 3.159 -2.643 1.00 0.00 O ATOM 21 CB ASP A 2 0.022 5.911 -2.664 1.00 0.00 C ATOM 22 CG ASP A 2 0.853 6.098 -1.393 1.00 0.00 C ATOM 23 OD1 ASP A 2 1.533 5.160 -1.009 1.00 0.00 O ATOM 24 OD2 ASP A 2 0.796 7.177 -0.826 1.00 0.00 O ATOM 0 H ASP A 2 -0.621 5.536 -5.226 1.00 0.00 H new ATOM 0 HA ASP A 2 1.938 5.446 -3.605 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.335 6.876 -3.023 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.858 5.305 -2.450 1.00 0.00 H new ATOM 29 N ASP A 3 0.945 3.034 -4.762 1.00 0.00 N ATOM 30 CA ASP A 3 0.805 1.550 -4.759 1.00 0.00 C ATOM 31 C ASP A 3 1.833 0.925 -3.811 1.00 0.00 C ATOM 32 O ASP A 3 2.897 0.509 -4.222 1.00 0.00 O ATOM 33 CB ASP A 3 1.077 1.124 -6.202 1.00 0.00 C ATOM 34 CG ASP A 3 0.516 -0.280 -6.433 1.00 0.00 C ATOM 35 OD1 ASP A 3 0.006 -0.856 -5.487 1.00 0.00 O ATOM 36 OD2 ASP A 3 0.604 -0.755 -7.554 1.00 0.00 O ATOM 0 H ASP A 3 1.224 3.442 -5.654 1.00 0.00 H new ATOM 0 HA ASP A 3 -0.179 1.228 -4.418 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.617 1.830 -6.894 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.149 1.136 -6.400 1.00 0.00 H new ATOM 41 N CYS A 4 1.524 0.861 -2.545 1.00 0.00 N ATOM 42 CA CYS A 4 2.485 0.267 -1.573 1.00 0.00 C ATOM 43 C CYS A 4 2.994 -1.083 -2.087 1.00 0.00 C ATOM 44 O CYS A 4 2.559 -1.572 -3.112 1.00 0.00 O ATOM 45 CB CYS A 4 1.684 0.086 -0.283 1.00 0.00 C ATOM 46 SG CYS A 4 0.347 -1.102 -0.560 1.00 0.00 S ATOM 0 H CYS A 4 0.648 1.194 -2.142 1.00 0.00 H new ATOM 0 HA CYS A 4 3.361 0.897 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.337 -0.266 0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.273 1.043 0.039 1.00 0.00 H new ATOM 51 N GLU A 5 3.913 -1.687 -1.385 1.00 0.00 N ATOM 52 CA GLU A 5 4.451 -3.003 -1.835 1.00 0.00 C ATOM 53 C GLU A 5 3.635 -4.145 -1.224 1.00 0.00 C ATOM 54 O GLU A 5 2.757 -4.700 -1.854 1.00 0.00 O ATOM 55 CB GLU A 5 5.890 -3.037 -1.320 1.00 0.00 C ATOM 56 CG GLU A 5 6.829 -2.483 -2.393 1.00 0.00 C ATOM 57 CD GLU A 5 8.280 -2.693 -1.958 1.00 0.00 C ATOM 58 OE1 GLU A 5 8.584 -3.776 -1.483 1.00 0.00 O ATOM 59 OE2 GLU A 5 9.064 -1.770 -2.105 1.00 0.00 O ATOM 0 H GLU A 5 4.315 -1.327 -0.519 1.00 0.00 H new ATOM 0 HA GLU A 5 4.402 -3.122 -2.917 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.975 -2.447 -0.407 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.173 -4.059 -1.066 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.647 -2.983 -3.344 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.635 -1.422 -2.549 1.00 0.00 H new ATOM 66 N LEU A 6 3.920 -4.501 -0.001 1.00 0.00 N ATOM 67 CA LEU A 6 3.162 -5.608 0.649 1.00 0.00 C ATOM 68 C LEU A 6 2.326 -5.064 1.810 1.00 0.00 C ATOM 69 O LEU A 6 2.565 -5.377 2.959 1.00 0.00 O ATOM 70 CB LEU A 6 4.231 -6.572 1.163 1.00 0.00 C ATOM 71 CG LEU A 6 5.061 -7.086 -0.015 1.00 0.00 C ATOM 72 CD1 LEU A 6 6.496 -7.345 0.448 1.00 0.00 C ATOM 73 CD2 LEU A 6 4.451 -8.388 -0.538 1.00 0.00 C ATOM 0 H LEU A 6 4.644 -4.074 0.576 1.00 0.00 H new ATOM 0 HA LEU A 6 2.471 -6.096 -0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.875 -6.068 1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.763 -7.407 1.684 1.00 0.00 H new ATOM 0 HG LEU A 6 5.065 -6.341 -0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.088 -7.711 -0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.931 -6.418 0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.493 -8.091 1.243 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.042 -8.755 -1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.448 -9.134 0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.428 -8.204 -0.867 1.00 0.00 H new ATOM 85 N CYS A 7 1.347 -4.252 1.517 1.00 0.00 N ATOM 86 CA CYS A 7 0.494 -3.686 2.601 1.00 0.00 C ATOM 87 C CYS A 7 1.358 -3.273 3.796 1.00 0.00 C ATOM 88 O CYS A 7 0.962 -3.405 4.937 1.00 0.00 O ATOM 89 CB CYS A 7 -0.453 -4.822 2.988 1.00 0.00 C ATOM 90 SG CYS A 7 -1.995 -4.665 2.052 1.00 0.00 S ATOM 0 H CYS A 7 1.101 -3.956 0.573 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.046 -2.795 2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.014 -5.785 2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.659 -4.790 4.058 1.00 0.00 H new ATOM 95 N VAL A 8 2.537 -2.771 3.542 1.00 0.00 N ATOM 96 CA VAL A 8 3.425 -2.347 4.664 1.00 0.00 C ATOM 97 C VAL A 8 2.932 -1.023 5.255 1.00 0.00 C ATOM 98 O VAL A 8 3.517 -0.485 6.175 1.00 0.00 O ATOM 99 CB VAL A 8 4.806 -2.174 4.033 1.00 0.00 C ATOM 100 CG1 VAL A 8 5.784 -1.641 5.083 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.303 -3.524 3.512 1.00 0.00 C ATOM 0 H VAL A 8 2.923 -2.636 2.608 1.00 0.00 H new ATOM 0 HA VAL A 8 3.439 -3.072 5.478 1.00 0.00 H new ATOM 0 HB VAL A 8 4.740 -1.468 3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.769 -1.518 4.633 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.431 -0.679 5.454 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.849 -2.347 5.911 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.288 -3.400 3.062 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.368 -4.231 4.339 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.607 -3.904 2.764 1.00 0.00 H new ATOM 111 N ASN A 9 1.857 -0.496 4.736 1.00 0.00 N ATOM 112 CA ASN A 9 1.320 0.788 5.265 1.00 0.00 C ATOM 113 C ASN A 9 -0.188 0.854 5.023 1.00 0.00 C ATOM 114 O ASN A 9 -0.649 0.807 3.899 1.00 0.00 O ATOM 115 CB ASN A 9 2.041 1.881 4.474 1.00 0.00 C ATOM 116 CG ASN A 9 1.885 1.616 2.975 1.00 0.00 C ATOM 117 OD1 ASN A 9 2.046 0.500 2.523 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.576 2.605 2.180 1.00 0.00 N ATOM 0 H ASN A 9 1.326 -0.902 3.965 1.00 0.00 H new ATOM 0 HA ASN A 9 1.481 0.897 6.338 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.629 2.858 4.726 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.097 1.902 4.742 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.470 2.441 1.179 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.441 3.542 2.560 1.00 0.00 H new ATOM 125 N VAL A 10 -0.959 0.952 6.069 1.00 0.00 N ATOM 126 CA VAL A 10 -2.441 1.014 5.905 1.00 0.00 C ATOM 127 C VAL A 10 -2.846 2.303 5.182 1.00 0.00 C ATOM 128 O VAL A 10 -3.576 3.118 5.709 1.00 0.00 O ATOM 129 CB VAL A 10 -2.996 1.002 7.330 1.00 0.00 C ATOM 130 CG1 VAL A 10 -2.517 2.250 8.075 1.00 0.00 C ATOM 131 CG2 VAL A 10 -4.526 0.992 7.283 1.00 0.00 C ATOM 0 H VAL A 10 -0.628 0.992 7.033 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.824 0.186 5.309 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.643 0.111 7.849 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.912 2.242 9.091 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.428 2.257 8.110 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.869 3.141 7.556 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.921 0.983 8.299 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.880 1.882 6.763 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.868 0.103 6.753 1.00 0.00 H new ATOM 141 N ALA A 11 -2.377 2.492 3.978 1.00 0.00 N ATOM 142 CA ALA A 11 -2.736 3.726 3.223 1.00 0.00 C ATOM 143 C ALA A 11 -2.569 3.496 1.718 1.00 0.00 C ATOM 144 O ALA A 11 -2.200 4.388 0.981 1.00 0.00 O ATOM 145 CB ALA A 11 -1.756 4.791 3.715 1.00 0.00 C ATOM 0 H ALA A 11 -1.761 1.845 3.485 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.773 4.020 3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.956 5.733 3.204 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.877 4.928 4.790 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.736 4.472 3.502 1.00 0.00 H new ATOM 151 N CYS A 12 -2.841 2.305 1.255 1.00 0.00 N ATOM 152 CA CYS A 12 -2.697 2.023 -0.203 1.00 0.00 C ATOM 153 C CYS A 12 -3.763 1.020 -0.657 1.00 0.00 C ATOM 154 O CYS A 12 -4.394 0.363 0.147 1.00 0.00 O ATOM 155 CB CYS A 12 -1.295 1.429 -0.360 1.00 0.00 C ATOM 156 SG CYS A 12 -1.260 -0.248 0.320 1.00 0.00 S ATOM 0 H CYS A 12 -3.156 1.517 1.821 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.827 2.919 -0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.014 1.410 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.565 2.055 0.154 1.00 0.00 H new ATOM 161 N THR A 13 -3.968 0.898 -1.940 1.00 0.00 N ATOM 162 CA THR A 13 -4.993 -0.062 -2.445 1.00 0.00 C ATOM 163 C THR A 13 -4.396 -1.467 -2.553 1.00 0.00 C ATOM 164 O THR A 13 -4.548 -2.141 -3.552 1.00 0.00 O ATOM 165 CB THR A 13 -5.383 0.463 -3.827 1.00 0.00 C ATOM 166 OG1 THR A 13 -6.562 -0.196 -4.267 1.00 0.00 O ATOM 167 CG2 THR A 13 -4.247 0.196 -4.815 1.00 0.00 C ATOM 0 H THR A 13 -3.471 1.421 -2.661 1.00 0.00 H new ATOM 0 HA THR A 13 -5.853 -0.134 -1.779 1.00 0.00 H new ATOM 0 HB THR A 13 -5.567 1.536 -3.770 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.401 -1.162 -4.307 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.526 0.571 -5.800 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.344 0.703 -4.476 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.061 -0.876 -4.874 1.00 0.00 H new ATOM 175 N GLY A 14 -3.717 -1.916 -1.532 1.00 0.00 N ATOM 176 CA GLY A 14 -3.113 -3.278 -1.580 1.00 0.00 C ATOM 177 C GLY A 14 -3.737 -4.155 -0.491 1.00 0.00 C ATOM 178 O GLY A 14 -3.459 -5.334 -0.397 1.00 0.00 O ATOM 0 H GLY A 14 -3.555 -1.399 -0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.278 -3.726 -2.560 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.034 -3.214 -1.436 1.00 0.00 H new ATOM 182 N CYS A 15 -4.579 -3.590 0.332 1.00 0.00 N ATOM 183 CA CYS A 15 -5.218 -4.394 1.413 1.00 0.00 C ATOM 184 C CYS A 15 -6.741 -4.361 1.266 1.00 0.00 C ATOM 185 O CYS A 15 -7.463 -4.160 2.222 1.00 0.00 O ATOM 186 CB CYS A 15 -4.790 -3.718 2.715 1.00 0.00 C ATOM 187 SG CYS A 15 -3.437 -4.656 3.466 1.00 0.00 S ATOM 0 H CYS A 15 -4.852 -2.608 0.302 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.919 -5.442 1.381 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.471 -2.694 2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.634 -3.662 3.403 1.00 0.00 H new ATOM 192 N LEU A 16 -7.236 -4.557 0.073 1.00 0.00 N ATOM 193 CA LEU A 16 -8.712 -4.536 -0.133 1.00 0.00 C ATOM 194 C LEU A 16 -9.196 -5.903 -0.626 1.00 0.00 C ATOM 195 O LEU A 16 -9.739 -6.642 0.178 1.00 0.00 O ATOM 196 CB LEU A 16 -8.947 -3.468 -1.202 1.00 0.00 C ATOM 197 CG LEU A 16 -9.744 -2.311 -0.598 1.00 0.00 C ATOM 198 CD1 LEU A 16 -10.185 -1.360 -1.713 1.00 0.00 C ATOM 199 CD2 LEU A 16 -10.977 -2.862 0.122 1.00 0.00 C ATOM 200 OXT LEU A 16 -9.013 -6.186 -1.799 1.00 0.00 O ATOM 0 H LEU A 16 -6.683 -4.730 -0.766 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.255 -4.319 0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.993 -3.106 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.488 -3.895 -2.046 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.120 -1.771 0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.753 -0.535 -1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.306 -0.968 -2.225 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.810 -1.899 -2.425 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -11.545 -2.038 0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.603 -3.402 -0.589 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.662 -3.540 0.916 1.00 0.00 H new TER 212 LEU A 16