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= -0.229 X(o=-0.23,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.313 3.090 4.720 1.00 0.00 N ATOM 42 CA PRO A 3 27.742 1.803 4.300 1.00 0.00 C ATOM 43 C PRO A 3 26.319 1.944 3.761 1.00 0.00 C ATOM 44 O PRO A 3 25.407 2.329 4.495 1.00 0.00 O ATOM 45 CB PRO A 3 27.739 0.959 5.583 1.00 0.00 C ATOM 46 CG PRO A 3 28.018 1.912 6.698 1.00 0.00 C ATOM 47 CD PRO A 3 28.813 3.035 6.100 1.00 0.00 C ATOM 0 HA PRO A 3 28.318 1.360 3.487 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.778 0.464 5.723 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.497 0.177 5.538 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.091 2.282 7.135 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.575 1.423 7.497 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.647 3.974 6.628 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.884 2.835 6.134 1.00 0.00 H new ATOM 55 N PRO A 4 26.110 1.636 2.467 1.00 0.00 N ATOM 56 CA PRO A 4 24.794 1.732 1.836 1.00 0.00 C ATOM 57 C PRO A 4 23.932 0.495 2.089 1.00 0.00 C ATOM 58 O PRO A 4 24.423 -0.636 2.044 1.00 0.00 O ATOM 59 CB PRO A 4 25.137 1.858 0.355 1.00 0.00 C ATOM 60 CG PRO A 4 26.416 1.104 0.200 1.00 0.00 C ATOM 61 CD PRO A 4 27.156 1.231 1.509 1.00 0.00 C ATOM 0 HA PRO A 4 24.206 2.562 2.228 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.350 1.437 -0.271 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.254 2.901 0.062 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.222 0.057 -0.035 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.008 1.510 -0.620 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.621 0.289 1.799 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.952 1.973 1.448 1.00 0.00 H new ATOM 69 N SER A 5 22.647 0.723 2.360 1.00 0.00 N ATOM 70 CA SER A 5 21.695 -0.366 2.597 1.00 0.00 C ATOM 71 C SER A 5 21.648 -1.344 1.419 1.00 0.00 C ATOM 72 O SER A 5 21.863 -2.544 1.595 1.00 0.00 O ATOM 73 CB SER A 5 20.294 0.197 2.863 1.00 0.00 C ATOM 74 OG SER A 5 20.253 0.924 4.080 1.00 0.00 O ATOM 0 H SER A 5 22.239 1.656 2.421 1.00 0.00 H new ATOM 0 HA SER A 5 22.037 -0.913 3.475 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.998 0.846 2.039 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.573 -0.619 2.900 1.00 0.00 H new ATOM 0 HG SER A 5 19.348 1.273 4.223 1.00 0.00 H new ATOM 80 N ASP A 6 21.367 -0.824 0.219 1.00 0.00 N ATOM 81 CA ASP A 6 21.291 -1.653 -0.986 1.00 0.00 C ATOM 82 C ASP A 6 22.404 -2.701 -1.001 1.00 0.00 C ATOM 83 O ASP A 6 23.557 -2.400 -0.683 1.00 0.00 O ATOM 84 CB ASP A 6 21.371 -0.784 -2.245 1.00 0.00 C ATOM 85 CG ASP A 6 21.184 -1.588 -3.518 1.00 0.00 C ATOM 86 OD1 ASP A 6 21.000 -2.820 -3.421 1.00 0.00 O ATOM 87 OD2 ASP A 6 21.223 -0.986 -4.612 1.00 0.00 O1- ATOM 0 H ASP A 6 21.189 0.167 0.058 1.00 0.00 H new ATOM 0 HA ASP A 6 20.331 -2.170 -0.976 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.609 -0.006 -2.195 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.338 -0.281 -2.275 1.00 0.00 H new ATOM 105 N ALA A 8 23.810 -4.294 -3.560 1.00 0.00 N ATOM 106 CA ALA A 8 24.808 -4.094 -4.611 1.00 0.00 C ATOM 107 C ALA A 8 25.949 -3.197 -4.132 1.00 0.00 C ATOM 108 O ALA A 8 27.118 -3.592 -4.167 1.00 0.00 O ATOM 109 CB ALA A 8 24.158 -3.512 -5.861 1.00 0.00 C ATOM 0 HA ALA A 8 25.231 -5.067 -4.859 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.915 -3.370 -6.632 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.393 -4.197 -6.226 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.701 -2.552 -5.620 1.00 0.00 H new ATOM 115 N ALA A 9 25.605 -1.992 -3.674 1.00 0.00 N ATOM 116 CA ALA A 9 26.611 -0.984 -3.346 1.00 0.00 C ATOM 117 C ALA A 9 27.402 -1.373 -2.097 1.00 0.00 C ATOM 118 O ALA A 9 28.567 -1.001 -1.961 1.00 0.00 O ATOM 119 CB ALA A 9 25.964 0.381 -3.160 1.00 0.00 C ATOM 0 H ALA A 9 24.642 -1.693 -3.523 1.00 0.00 H new ATOM 0 HA ALA A 9 27.308 -0.929 -4.182 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.730 1.117 -2.916 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.460 0.673 -4.081 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.237 0.332 -2.349 1.00 0.00 H new ATOM 125 N TYR A 10 26.768 -2.127 -1.192 1.00 0.00 N ATOM 126 CA TYR A 10 27.421 -2.543 0.049 1.00 0.00 C ATOM 127 C TYR A 10 28.652 -3.407 -0.244 1.00 0.00 C ATOM 128 O TYR A 10 29.635 -3.366 0.500 1.00 0.00 O ATOM 129 CB TYR A 10 26.442 -3.305 0.952 1.00 0.00 C ATOM 130 CG TYR A 10 26.953 -3.505 2.362 1.00 0.00 C ATOM 131 CD1 TYR A 10 26.759 -2.532 3.336 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.632 -4.662 2.719 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.228 -2.708 4.623 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.103 -4.845 4.005 1.00 0.00 C ATOM 135 CZ TYR A 10 27.899 -3.866 4.952 1.00 0.00 C ATOM 136 OH TYR A 10 28.369 -4.044 6.234 1.00 0.00 O ATOM 0 H TYR A 10 25.809 -2.459 -1.297 1.00 0.00 H new ATOM 0 HA TYR A 10 27.747 -1.644 0.572 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.497 -2.762 0.990 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.233 -4.278 0.508 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.233 -1.624 3.082 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.795 -5.432 1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.070 -1.942 5.368 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.629 -5.752 4.266 1.00 0.00 H new ATOM 0 HH TYR A 10 28.817 -4.913 6.300 1.00 0.00 H new ATOM 146 N ALA A 11 28.595 -4.178 -1.336 1.00 0.00 N ATOM 147 CA ALA A 11 29.696 -5.062 -1.716 1.00 0.00 C ATOM 148 C ALA A 11 30.903 -4.254 -2.182 1.00 0.00 C ATOM 149 O ALA A 11 32.007 -4.420 -1.661 1.00 0.00 O ATOM 150 CB ALA A 11 29.249 -6.030 -2.802 1.00 0.00 C ATOM 0 H ALA A 11 27.797 -4.206 -1.970 1.00 0.00 H new ATOM 0 HA ALA A 11 29.991 -5.638 -0.839 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.080 -6.681 -3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.421 -6.634 -2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.926 -5.469 -3.679 1.00 0.00 H new ATOM 156 N GLN A 12 30.683 -3.366 -3.157 1.00 0.00 N ATOM 157 CA GLN A 12 31.754 -2.516 -3.680 1.00 0.00 C ATOM 158 C GLN A 12 32.337 -1.648 -2.565 1.00 0.00 C ATOM 159 O GLN A 12 33.541 -1.387 -2.535 1.00 0.00 O ATOM 160 CB GLN A 12 31.236 -1.635 -4.819 1.00 0.00 C ATOM 161 CG GLN A 12 32.309 -1.241 -5.824 1.00 0.00 C ATOM 162 CD GLN A 12 32.905 -2.436 -6.546 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.226 -3.106 -7.324 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.181 -2.711 -6.290 1.00 0.00 N ATOM 0 H GLN A 12 29.775 -3.218 -3.598 1.00 0.00 H new ATOM 0 HA GLN A 12 32.542 -3.160 -4.072 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.438 -2.163 -5.341 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.797 -0.731 -4.397 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.881 -0.556 -6.556 1.00 0.00 H new ATOM 0 HG3 GLN A 12 33.103 -0.701 -5.308 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.707 -2.129 -5.638 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.633 -3.504 -6.746 1.00 0.00 H new ATOM 173 N TRP A 13 31.472 -1.224 -1.638 1.00 0.00 N ATOM 174 CA TRP A 13 31.886 -0.408 -0.500 1.00 0.00 C ATOM 175 C TRP A 13 32.965 -1.136 0.302 1.00 0.00 C ATOM 176 O TRP A 13 34.007 -0.562 0.614 1.00 0.00 O ATOM 177 CB TRP A 13 30.672 -0.104 0.387 1.00 0.00 C ATOM 178 CG TRP A 13 30.980 0.720 1.600 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.199 2.066 1.652 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.089 0.244 2.945 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.440 2.454 2.948 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.378 1.353 3.760 1.00 0.00 C ATOM 183 CE3 TRP A 13 30.972 -1.016 3.537 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.548 1.241 5.138 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.142 -1.127 4.904 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.428 -0.005 5.691 1.00 0.00 C ATOM 0 H TRP A 13 30.475 -1.436 -1.657 1.00 0.00 H new ATOM 0 HA TRP A 13 32.301 0.532 -0.863 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.923 0.417 -0.210 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.226 -1.046 0.707 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.185 2.729 0.800 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.634 3.407 3.255 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.753 -1.887 2.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.766 2.105 5.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.053 -2.096 5.373 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.557 -0.125 6.757 1.00 0.00 H new ATOM 197 N LEU A 14 32.712 -2.414 0.608 1.00 0.00 N ATOM 198 CA LEU A 14 33.667 -3.239 1.350 1.00 0.00 C ATOM 199 C LEU A 14 34.981 -3.365 0.577 1.00 0.00 C ATOM 200 O LEU A 14 36.065 -3.284 1.157 1.00 0.00 O ATOM 201 CB LEU A 14 33.095 -4.641 1.593 1.00 0.00 C ATOM 202 CG LEU A 14 31.899 -4.725 2.545 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.284 -6.115 2.492 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.316 -4.385 3.969 1.00 0.00 C ATOM 0 H LEU A 14 31.852 -2.898 0.352 1.00 0.00 H new ATOM 0 HA LEU A 14 33.854 -2.753 2.308 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.799 -5.062 0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.891 -5.273 1.986 1.00 0.00 H new ATOM 0 HG LEU A 14 31.153 -3.997 2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.434 -6.163 3.173 1.00 0.00 H new ATOM 0 HD12 LEU A 14 30.948 -6.326 1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.029 -6.854 2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.450 -4.451 4.627 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.080 -5.088 4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.717 -3.372 3.999 1.00 0.00 H new ATOM 216 N ALA A 15 34.864 -3.572 -0.738 1.00 0.00 N ATOM 217 CA ALA A 15 36.025 -3.720 -1.616 1.00 0.00 C ATOM 218 C ALA A 15 36.923 -2.480 -1.600 1.00 0.00 C ATOM 219 O ALA A 15 38.141 -2.593 -1.751 1.00 0.00 O ATOM 220 CB ALA A 15 35.567 -4.020 -3.038 1.00 0.00 C ATOM 0 H ALA A 15 33.968 -3.641 -1.220 1.00 0.00 H new ATOM 0 HA ALA A 15 36.618 -4.554 -1.239 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.437 -4.129 -3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.990 -4.945 -3.047 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.945 -3.201 -3.400 1.00 0.00 H new ATOM 226 N ASP A 16 36.321 -1.302 -1.420 1.00 0.00 N ATOM 227 CA ASP A 16 37.077 -0.048 -1.390 1.00 0.00 C ATOM 228 C ASP A 16 37.528 0.322 0.031 1.00 0.00 C ATOM 229 O ASP A 16 37.882 1.473 0.292 1.00 0.00 O ATOM 230 CB ASP A 16 36.232 1.086 -1.980 1.00 0.00 C ATOM 231 CG ASP A 16 37.007 1.928 -2.976 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.823 2.768 -2.538 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.798 1.749 -4.194 1.00 0.00 O1- ATOM 0 H ASP A 16 35.315 -1.190 -1.293 1.00 0.00 H new ATOM 0 HA ASP A 16 37.974 -0.193 -1.992 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.355 0.664 -2.470 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.871 1.724 -1.173 1.00 0.00 H new