USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.568 3.012 4.751 1.00 0.00 N ATOM 42 CA PRO A 3 27.979 1.734 4.326 1.00 0.00 C ATOM 43 C PRO A 3 26.530 1.883 3.862 1.00 0.00 C ATOM 44 O PRO A 3 25.651 2.228 4.654 1.00 0.00 O ATOM 45 CB PRO A 3 28.042 0.858 5.585 1.00 0.00 C ATOM 46 CG PRO A 3 28.288 1.800 6.715 1.00 0.00 C ATOM 47 CD PRO A 3 29.059 2.950 6.136 1.00 0.00 C ATOM 0 HA PRO A 3 28.514 1.315 3.474 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.111 0.309 5.728 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.840 0.119 5.509 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.349 2.140 7.151 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.851 1.315 7.512 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.866 3.878 6.675 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.134 2.776 6.176 1.00 0.00 H new ATOM 55 N PRO A 4 26.262 1.627 2.566 1.00 0.00 N ATOM 56 CA PRO A 4 24.917 1.736 2.004 1.00 0.00 C ATOM 57 C PRO A 4 24.065 0.494 2.279 1.00 0.00 C ATOM 58 O PRO A 4 24.544 -0.637 2.165 1.00 0.00 O ATOM 59 CB PRO A 4 25.186 1.895 0.513 1.00 0.00 C ATOM 60 CG PRO A 4 26.454 1.146 0.273 1.00 0.00 C ATOM 61 CD PRO A 4 27.279 1.274 1.532 1.00 0.00 C ATOM 0 HA PRO A 4 24.349 2.558 2.440 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.368 1.489 -0.082 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.289 2.945 0.239 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.249 0.099 0.050 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.989 1.556 -0.584 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.794 0.344 1.773 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.043 2.046 1.437 1.00 0.00 H new ATOM 69 N SER A 5 22.804 0.722 2.650 1.00 0.00 N ATOM 70 CA SER A 5 21.861 -0.365 2.944 1.00 0.00 C ATOM 71 C SER A 5 21.768 -1.372 1.794 1.00 0.00 C ATOM 72 O SER A 5 21.862 -2.580 2.015 1.00 0.00 O ATOM 73 CB SER A 5 20.471 0.204 3.249 1.00 0.00 C ATOM 74 OG SER A 5 20.475 0.952 4.455 1.00 0.00 O ATOM 0 H SER A 5 22.408 1.656 2.755 1.00 0.00 H new ATOM 0 HA SER A 5 22.240 -0.893 3.819 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.147 0.840 2.425 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.751 -0.611 3.326 1.00 0.00 H new ATOM 0 HG SER A 5 19.576 1.305 4.624 1.00 0.00 H new ATOM 80 N ASP A 6 21.580 -0.867 0.568 1.00 0.00 N ATOM 81 CA ASP A 6 21.363 -1.724 -0.604 1.00 0.00 C ATOM 82 C ASP A 6 22.442 -2.805 -0.717 1.00 0.00 C ATOM 83 O ASP A 6 23.569 -2.618 -0.260 1.00 0.00 O ATOM 84 CB ASP A 6 21.336 -0.882 -1.888 1.00 0.00 C ATOM 85 CG ASP A 6 20.088 -0.026 -2.006 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.162 -0.209 -1.189 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.035 0.826 -2.917 1.00 0.00 O1- ATOM 0 H ASP A 6 21.574 0.132 0.362 1.00 0.00 H new ATOM 0 HA ASP A 6 20.399 -2.216 -0.475 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.216 -0.239 -1.913 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.400 -1.544 -2.752 1.00 0.00 H new ATOM 105 N ALA A 8 23.792 -4.280 -3.560 1.00 0.00 N ATOM 106 CA ALA A 8 24.772 -4.063 -4.625 1.00 0.00 C ATOM 107 C ALA A 8 25.896 -3.125 -4.181 1.00 0.00 C ATOM 108 O ALA A 8 27.071 -3.497 -4.217 1.00 0.00 O ATOM 109 CB ALA A 8 24.087 -3.517 -5.873 1.00 0.00 C ATOM 0 HA ALA A 8 25.222 -5.028 -4.859 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.829 -3.361 -6.656 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.339 -4.230 -6.219 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.603 -2.569 -5.637 1.00 0.00 H new ATOM 115 N ALA A 9 25.531 -1.908 -3.769 1.00 0.00 N ATOM 116 CA ALA A 9 26.522 -0.890 -3.418 1.00 0.00 C ATOM 117 C ALA A 9 27.338 -1.295 -2.189 1.00 0.00 C ATOM 118 O ALA A 9 28.510 -0.929 -2.079 1.00 0.00 O ATOM 119 CB ALA A 9 25.855 0.460 -3.198 1.00 0.00 C ATOM 0 H ALA A 9 24.562 -1.606 -3.671 1.00 0.00 H new ATOM 0 HA ALA A 9 27.212 -0.803 -4.257 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.611 1.201 -2.938 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.345 0.767 -4.111 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.131 0.380 -2.387 1.00 0.00 H new ATOM 125 N TYR A 10 26.727 -2.055 -1.271 1.00 0.00 N ATOM 126 CA TYR A 10 27.419 -2.481 -0.051 1.00 0.00 C ATOM 127 C TYR A 10 28.660 -3.316 -0.390 1.00 0.00 C ATOM 128 O TYR A 10 29.670 -3.244 0.310 1.00 0.00 O ATOM 129 CB TYR A 10 26.480 -3.278 0.862 1.00 0.00 C ATOM 130 CG TYR A 10 27.013 -3.465 2.265 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.135 -2.384 3.132 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.395 -4.719 2.725 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.622 -2.548 4.413 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.885 -4.890 4.005 1.00 0.00 C ATOM 135 CZ TYR A 10 27.996 -3.803 4.846 1.00 0.00 C ATOM 136 OH TYR A 10 28.484 -3.971 6.121 1.00 0.00 O ATOM 0 H TYR A 10 25.765 -2.384 -1.349 1.00 0.00 H new ATOM 0 HA TYR A 10 27.738 -1.584 0.480 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.518 -2.769 0.913 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.299 -4.257 0.418 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.844 -1.399 2.797 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.307 -5.574 2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.710 -1.698 5.073 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.180 -5.871 4.346 1.00 0.00 H new ATOM 0 HH TYR A 10 28.700 -4.916 6.267 1.00 0.00 H new ATOM 146 N ALA A 11 28.576 -4.095 -1.475 1.00 0.00 N ATOM 147 CA ALA A 11 29.684 -4.947 -1.899 1.00 0.00 C ATOM 148 C ALA A 11 30.864 -4.103 -2.371 1.00 0.00 C ATOM 149 O ALA A 11 31.987 -4.270 -1.890 1.00 0.00 O ATOM 150 CB ALA A 11 29.234 -5.899 -2.999 1.00 0.00 C ATOM 0 H ALA A 11 27.751 -4.150 -2.072 1.00 0.00 H new ATOM 0 HA ALA A 11 30.008 -5.538 -1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.072 -6.526 -3.303 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.426 -6.529 -2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.882 -5.325 -3.856 1.00 0.00 H new ATOM 156 N GLN A 12 30.600 -3.180 -3.302 1.00 0.00 N ATOM 157 CA GLN A 12 31.639 -2.291 -3.823 1.00 0.00 C ATOM 158 C GLN A 12 32.243 -1.459 -2.691 1.00 0.00 C ATOM 159 O GLN A 12 33.444 -1.184 -2.684 1.00 0.00 O ATOM 160 CB GLN A 12 31.069 -1.371 -4.907 1.00 0.00 C ATOM 161 CG GLN A 12 32.101 -0.921 -5.930 1.00 0.00 C ATOM 162 CD GLN A 12 32.594 -2.059 -6.804 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.839 -2.613 -7.604 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.866 -2.416 -6.658 1.00 0.00 N ATOM 0 H GLN A 12 29.676 -3.031 -3.708 1.00 0.00 H new ATOM 0 HA GLN A 12 32.423 -2.904 -4.267 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.261 -1.889 -5.423 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.633 -0.492 -4.433 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.667 -0.146 -6.561 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.949 -0.473 -5.412 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.458 -1.931 -5.984 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.250 -3.175 -7.220 1.00 0.00 H new ATOM 173 N TRP A 13 31.397 -1.082 -1.726 1.00 0.00 N ATOM 174 CA TRP A 13 31.833 -0.305 -0.568 1.00 0.00 C ATOM 175 C TRP A 13 32.956 -1.043 0.165 1.00 0.00 C ATOM 176 O TRP A 13 33.993 -0.458 0.472 1.00 0.00 O ATOM 177 CB TRP A 13 30.644 -0.066 0.371 1.00 0.00 C ATOM 178 CG TRP A 13 30.980 0.703 1.612 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.172 2.050 1.721 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.150 0.166 2.926 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.454 2.380 3.026 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.447 1.239 3.784 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.080 -1.123 3.458 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.675 1.064 5.146 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.306 -1.298 4.810 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.600 -0.209 5.641 1.00 0.00 C ATOM 0 H TRP A 13 30.402 -1.306 -1.728 1.00 0.00 H new ATOM 0 HA TRP A 13 32.215 0.659 -0.903 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.868 0.470 -0.175 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.224 -1.030 0.658 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.111 2.753 0.903 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.638 3.321 3.373 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.853 -1.968 2.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.903 1.902 5.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.255 -2.290 5.233 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.771 -0.378 6.694 1.00 0.00 H new ATOM 197 N LEU A 14 32.743 -2.340 0.415 1.00 0.00 N ATOM 198 CA LEU A 14 33.738 -3.177 1.086 1.00 0.00 C ATOM 199 C LEU A 14 35.029 -3.239 0.268 1.00 0.00 C ATOM 200 O LEU A 14 36.129 -3.169 0.820 1.00 0.00 O ATOM 201 CB LEU A 14 33.201 -4.601 1.282 1.00 0.00 C ATOM 202 CG LEU A 14 32.040 -4.749 2.269 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.450 -6.149 2.181 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.502 -4.457 3.690 1.00 0.00 C ATOM 0 H LEU A 14 31.886 -2.832 0.161 1.00 0.00 H new ATOM 0 HA LEU A 14 33.947 -2.732 2.059 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.880 -4.984 0.313 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.022 -5.235 1.619 1.00 0.00 H new ATOM 0 HG LEU A 14 31.268 -4.026 2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.625 -6.241 2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.083 -6.326 1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.218 -6.883 2.422 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.662 -4.568 4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.291 -5.156 3.967 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.884 -3.438 3.746 1.00 0.00 H new ATOM 216 N ALA A 15 34.876 -3.378 -1.052 1.00 0.00 N ATOM 217 CA ALA A 15 36.013 -3.460 -1.971 1.00 0.00 C ATOM 218 C ALA A 15 36.905 -2.218 -1.897 1.00 0.00 C ATOM 219 O ALA A 15 38.120 -2.312 -2.085 1.00 0.00 O ATOM 220 CB ALA A 15 35.516 -3.668 -3.396 1.00 0.00 C ATOM 0 H ALA A 15 33.967 -3.436 -1.510 1.00 0.00 H new ATOM 0 HA ALA A 15 36.620 -4.313 -1.668 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.368 -3.728 -4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.944 -4.594 -3.450 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.880 -2.831 -3.685 1.00 0.00 H new ATOM 226 N ASP A 16 36.303 -1.057 -1.626 1.00 0.00 N ATOM 227 CA ASP A 16 37.052 0.198 -1.534 1.00 0.00 C ATOM 228 C ASP A 16 37.539 0.476 -0.103 1.00 0.00 C ATOM 229 O ASP A 16 37.883 1.612 0.226 1.00 0.00 O ATOM 230 CB ASP A 16 36.184 1.361 -2.027 1.00 0.00 C ATOM 231 CG ASP A 16 36.944 2.310 -2.934 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.746 3.116 -2.416 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.737 2.246 -4.164 1.00 0.00 O1- ATOM 0 H ASP A 16 35.300 -0.960 -1.467 1.00 0.00 H new ATOM 0 HA ASP A 16 37.934 0.102 -2.167 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.321 0.965 -2.563 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.800 1.913 -1.169 1.00 0.00 H new