USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 93 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 2 HIS : no HE2:sc= -3.16! C(o=-3.2!,f=-7.2!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 93:sc= -0.701 USER MOD Single : A 16 SER OG : rot -36:sc= 0.524 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.348 -0.638 -4.509 1.00 21.31 N ATOM 9 CA HIS A 2 -7.075 -0.004 -4.829 1.00 73.02 C ATOM 10 C HIS A 2 -6.012 -0.365 -3.795 1.00 63.53 C ATOM 11 O HIS A 2 -6.309 -0.509 -2.609 1.00 31.44 O ATOM 12 CB HIS A 2 -7.239 1.514 -4.898 1.00 74.34 C ATOM 13 CG HIS A 2 -5.996 2.269 -4.542 1.00 12.01 C ATOM 14 ND1 HIS A 2 -5.874 3.019 -3.391 1.00 24.21 N ATOM 15 CD2 HIS A 2 -4.816 2.387 -5.193 1.00 40.30 C ATOM 16 CE1 HIS A 2 -4.673 3.565 -3.349 1.00 42.42 C ATOM 17 NE2 HIS A 2 -4.009 3.197 -4.431 1.00 10.24 N ATOM 0 HA HIS A 2 -6.750 -0.372 -5.802 1.00 73.02 H new ATOM 0 HB2 HIS A 2 -7.547 1.792 -5.906 1.00 74.34 H new ATOM 0 HB3 HIS A 2 -8.042 1.815 -4.225 1.00 74.34 H new ATOM 0 HD1 HIS A 2 -6.599 3.134 -2.683 1.00 24.21 H new ATOM 0 HD2 HIS A 2 -4.557 1.930 -6.136 1.00 40.30 H new ATOM 0 HE1 HIS A 2 -4.297 4.204 -2.564 1.00 42.42 H new ATOM 24 N CYS A 3 -4.774 -0.510 -4.253 1.00 22.12 N ATOM 25 CA CYS A 3 -3.668 -0.856 -3.368 1.00 42.12 C ATOM 26 C CYS A 3 -2.369 -0.210 -3.844 1.00 1.12 C ATOM 27 O CYS A 3 -2.203 0.075 -5.029 1.00 74.52 O ATOM 28 CB CYS A 3 -3.499 -2.375 -3.298 1.00 42.44 C ATOM 29 SG CYS A 3 -4.866 -3.238 -2.459 1.00 53.21 S ATOM 0 H CYS A 3 -4.511 -0.393 -5.232 1.00 22.12 H new ATOM 0 HA CYS A 3 -3.899 -0.477 -2.373 1.00 42.12 H new ATOM 0 HB2 CYS A 3 -3.404 -2.766 -4.311 1.00 42.44 H new ATOM 0 HB3 CYS A 3 -2.567 -2.603 -2.780 1.00 42.44 H new ATOM 33 N ILE A 4 -1.451 0.018 -2.909 1.00 72.32 N ATOM 34 CA ILE A 4 -0.168 0.629 -3.233 1.00 25.43 C ATOM 35 C ILE A 4 0.966 -0.029 -2.453 1.00 11.15 C ATOM 36 O ILE A 4 0.734 -0.680 -1.433 1.00 62.35 O ATOM 37 CB ILE A 4 -0.173 2.139 -2.935 1.00 12.33 C ATOM 38 CG1 ILE A 4 -0.764 2.406 -1.549 1.00 11.43 C ATOM 39 CG2 ILE A 4 -0.956 2.887 -4.003 1.00 52.12 C ATOM 40 CD1 ILE A 4 -0.252 3.678 -0.908 1.00 52.04 C ATOM 0 H ILE A 4 -1.572 -0.211 -1.923 1.00 72.32 H new ATOM 0 HA ILE A 4 -0.007 0.479 -4.300 1.00 25.43 H new ATOM 0 HB ILE A 4 0.856 2.500 -2.946 1.00 12.33 H new ATOM 0 HG12 ILE A 4 -1.850 2.461 -1.630 1.00 11.43 H new ATOM 0 HG13 ILE A 4 -0.536 1.563 -0.897 1.00 11.43 H new ATOM 0 HG21 ILE A 4 -0.950 3.954 -3.778 1.00 52.12 H new ATOM 0 HG22 ILE A 4 -0.495 2.719 -4.977 1.00 52.12 H new ATOM 0 HG23 ILE A 4 -1.984 2.525 -4.021 1.00 52.12 H new ATOM 0 HD11 ILE A 4 -0.713 3.803 0.072 1.00 52.04 H new ATOM 0 HD12 ILE A 4 0.830 3.618 -0.794 1.00 52.04 H new ATOM 0 HD13 ILE A 4 -0.504 4.530 -1.539 1.00 52.04 H new ATOM 51 N GLN A 5 2.190 0.149 -2.937 1.00 4.40 N ATOM 52 CA GLN A 5 3.361 -0.427 -2.284 1.00 33.45 C ATOM 53 C GLN A 5 4.303 0.667 -1.793 1.00 31.13 C ATOM 54 O GLN A 5 4.574 1.633 -2.506 1.00 74.31 O ATOM 55 CB GLN A 5 4.100 -1.360 -3.244 1.00 35.43 C ATOM 56 CG GLN A 5 5.052 -2.319 -2.548 1.00 73.42 C ATOM 57 CD GLN A 5 5.240 -3.613 -3.314 1.00 74.22 C ATOM 58 OE1 GLN A 5 4.275 -4.321 -3.608 1.00 12.41 O ATOM 59 NE2 GLN A 5 6.486 -3.929 -3.646 1.00 42.31 N ATOM 0 H GLN A 5 2.398 0.687 -3.778 1.00 4.40 H new ATOM 0 HA GLN A 5 3.020 -1.001 -1.423 1.00 33.45 H new ATOM 0 HB2 GLN A 5 3.369 -1.935 -3.813 1.00 35.43 H new ATOM 0 HB3 GLN A 5 4.661 -0.760 -3.961 1.00 35.43 H new ATOM 0 HG2 GLN A 5 6.020 -1.834 -2.418 1.00 73.42 H new ATOM 0 HG3 GLN A 5 4.672 -2.543 -1.551 1.00 73.42 H new ATOM 0 HE21 GLN A 5 7.256 -3.314 -3.382 1.00 42.31 H new ATOM 0 HE22 GLN A 5 6.674 -4.787 -4.165 1.00 42.31 H new ATOM 66 N VAL A 6 4.800 0.509 -0.570 1.00 75.34 N ATOM 67 CA VAL A 6 5.713 1.484 0.016 1.00 63.34 C ATOM 68 C VAL A 6 6.672 0.817 0.994 1.00 44.52 C ATOM 69 O VAL A 6 6.409 -0.262 1.524 1.00 45.22 O ATOM 70 CB VAL A 6 4.947 2.602 0.747 1.00 60.43 C ATOM 71 CG1 VAL A 6 4.463 3.652 -0.243 1.00 21.53 C ATOM 72 CG2 VAL A 6 3.782 2.023 1.535 1.00 32.21 C ATOM 0 H VAL A 6 4.586 -0.285 0.034 1.00 75.34 H new ATOM 0 HA VAL A 6 6.281 1.921 -0.806 1.00 63.34 H new ATOM 0 HB VAL A 6 5.626 3.085 1.450 1.00 60.43 H new ATOM 0 HG11 VAL A 6 3.924 4.434 0.291 1.00 21.53 H new ATOM 0 HG12 VAL A 6 5.319 4.088 -0.758 1.00 21.53 H new ATOM 0 HG13 VAL A 6 3.799 3.186 -0.972 1.00 21.53 H new ATOM 0 HG21 VAL A 6 3.252 2.827 2.045 1.00 32.21 H new ATOM 0 HG22 VAL A 6 3.100 1.514 0.854 1.00 32.21 H new ATOM 0 HG23 VAL A 6 4.158 1.312 2.271 1.00 32.21 H new ATOM 82 N PRO A 7 7.815 1.475 1.243 1.00 45.32 N ATOM 83 CA PRO A 7 8.838 0.964 2.160 1.00 54.00 C ATOM 84 C PRO A 7 8.383 1.006 3.615 1.00 51.54 C ATOM 85 O PRO A 7 7.677 1.918 4.045 1.00 43.34 O ATOM 86 CB PRO A 7 10.017 1.917 1.941 1.00 13.13 C ATOM 87 CG PRO A 7 9.399 3.180 1.450 1.00 31.21 C ATOM 88 CD PRO A 7 8.196 2.766 0.648 1.00 72.45 C ATOM 0 HA PRO A 7 9.075 -0.082 1.966 1.00 54.00 H new ATOM 0 HB2 PRO A 7 10.570 2.081 2.866 1.00 13.13 H new ATOM 0 HB3 PRO A 7 10.722 1.513 1.215 1.00 13.13 H new ATOM 0 HG2 PRO A 7 9.111 3.823 2.282 1.00 31.21 H new ATOM 0 HG3 PRO A 7 10.101 3.746 0.837 1.00 31.21 H new ATOM 0 HD2 PRO A 7 7.391 3.497 0.725 1.00 72.45 H new ATOM 0 HD3 PRO A 7 8.435 2.665 -0.411 1.00 72.45 H new ATOM 93 N PRO A 8 8.798 -0.005 4.394 1.00 22.02 N ATOM 94 CA PRO A 8 9.639 -1.096 3.894 1.00 23.45 C ATOM 95 C PRO A 8 8.887 -2.014 2.935 1.00 43.25 C ATOM 96 O PRO A 8 7.666 -1.935 2.814 1.00 34.03 O ATOM 97 CB PRO A 8 10.028 -1.856 5.164 1.00 43.01 C ATOM 98 CG PRO A 8 8.936 -1.559 6.133 1.00 15.42 C ATOM 99 CD PRO A 8 8.477 -0.160 5.823 1.00 62.23 C ATOM 0 HA PRO A 8 10.491 -0.725 3.325 1.00 23.45 H new ATOM 0 HB2 PRO A 8 10.110 -2.926 4.975 1.00 43.01 H new ATOM 0 HB3 PRO A 8 10.995 -1.525 5.543 1.00 43.01 H new ATOM 0 HG2 PRO A 8 8.117 -2.271 6.028 1.00 15.42 H new ATOM 0 HG3 PRO A 8 9.294 -1.634 7.160 1.00 15.42 H new ATOM 0 HD2 PRO A 8 7.411 -0.036 6.011 1.00 62.23 H new ATOM 0 HD3 PRO A 8 8.996 0.578 6.434 1.00 62.23 H new ATOM 104 N MET A 9 9.628 -2.884 2.255 1.00 33.52 N ATOM 105 CA MET A 9 9.030 -3.818 1.307 1.00 73.41 C ATOM 106 C MET A 9 7.733 -4.400 1.861 1.00 2.11 C ATOM 107 O MET A 9 6.775 -4.618 1.121 1.00 24.15 O ATOM 108 CB MET A 9 10.011 -4.946 0.982 1.00 41.13 C ATOM 109 CG MET A 9 11.238 -4.482 0.216 1.00 75.04 C ATOM 110 SD MET A 9 10.873 -4.079 -1.504 1.00 32.04 S ATOM 111 CE MET A 9 11.599 -5.486 -2.342 1.00 33.51 C ATOM 0 H MET A 9 10.641 -2.962 2.343 1.00 33.52 H new ATOM 0 HA MET A 9 8.800 -3.271 0.393 1.00 73.41 H new ATOM 0 HB2 MET A 9 10.330 -5.418 1.911 1.00 41.13 H new ATOM 0 HB3 MET A 9 9.495 -5.708 0.398 1.00 41.13 H new ATOM 0 HG2 MET A 9 11.659 -3.606 0.709 1.00 75.04 H new ATOM 0 HG3 MET A 9 11.998 -5.262 0.249 1.00 75.04 H new ATOM 0 HE1 MET A 9 11.455 -5.383 -3.418 1.00 33.51 H new ATOM 0 HE2 MET A 9 12.666 -5.530 -2.121 1.00 33.51 H new ATOM 0 HE3 MET A 9 11.119 -6.402 -1.998 1.00 33.51 H new ATOM 119 N ALA A 10 7.712 -4.649 3.166 1.00 0.01 N ATOM 120 CA ALA A 10 6.533 -5.204 3.820 1.00 32.52 C ATOM 121 C ALA A 10 5.602 -4.097 4.306 1.00 40.04 C ATOM 122 O ALA A 10 5.458 -3.877 5.508 1.00 30.42 O ATOM 123 CB ALA A 10 6.943 -6.098 4.979 1.00 12.22 C ATOM 0 H ALA A 10 8.499 -4.475 3.792 1.00 0.01 H new ATOM 0 HA ALA A 10 5.991 -5.803 3.088 1.00 32.52 H new ATOM 0 HB1 ALA A 10 6.052 -6.505 5.457 1.00 12.22 H new ATOM 0 HB2 ALA A 10 7.561 -6.915 4.607 1.00 12.22 H new ATOM 0 HB3 ALA A 10 7.511 -5.516 5.705 1.00 12.22 H new ATOM 129 N THR A 11 4.974 -3.402 3.363 1.00 50.02 N ATOM 130 CA THR A 11 4.060 -2.316 3.695 1.00 64.32 C ATOM 131 C THR A 11 3.187 -1.948 2.501 1.00 2.22 C ATOM 132 O THR A 11 3.618 -1.218 1.608 1.00 31.35 O ATOM 133 CB THR A 11 4.821 -1.063 4.165 1.00 42.32 C ATOM 134 OG1 THR A 11 6.055 -1.444 4.787 1.00 23.54 O ATOM 135 CG2 THR A 11 3.983 -0.254 5.142 1.00 44.20 C ATOM 0 H THR A 11 5.082 -3.572 2.363 1.00 50.02 H new ATOM 0 HA THR A 11 3.428 -2.674 4.508 1.00 64.32 H new ATOM 0 HB THR A 11 5.030 -0.444 3.293 1.00 42.32 H new ATOM 0 HG1 THR A 11 6.774 -1.431 4.122 1.00 23.54 H new ATOM 0 HG21 THR A 11 4.542 0.626 5.459 1.00 44.20 H new ATOM 0 HG22 THR A 11 3.059 0.059 4.656 1.00 44.20 H new ATOM 0 HG23 THR A 11 3.746 -0.866 6.012 1.00 44.20 H new ATOM 143 N GLU A 12 1.959 -2.458 2.491 1.00 3.03 N ATOM 144 CA GLU A 12 1.027 -2.182 1.404 1.00 2.44 C ATOM 145 C GLU A 12 -0.259 -1.554 1.938 1.00 63.24 C ATOM 146 O GLU A 12 -0.884 -2.082 2.858 1.00 13.11 O ATOM 147 CB GLU A 12 0.701 -3.468 0.643 1.00 10.44 C ATOM 148 CG GLU A 12 1.202 -3.469 -0.793 1.00 23.13 C ATOM 149 CD GLU A 12 1.414 -4.869 -1.335 1.00 0.41 C ATOM 150 OE1 GLU A 12 1.631 -5.794 -0.524 1.00 44.33 O ATOM 151 OE2 GLU A 12 1.363 -5.039 -2.570 1.00 64.14 O ATOM 0 H GLU A 12 1.587 -3.064 3.223 1.00 3.03 H new ATOM 0 HA GLU A 12 1.501 -1.476 0.722 1.00 2.44 H new ATOM 0 HB2 GLU A 12 1.139 -4.314 1.172 1.00 10.44 H new ATOM 0 HB3 GLU A 12 -0.379 -3.616 0.642 1.00 10.44 H new ATOM 0 HG2 GLU A 12 0.486 -2.943 -1.424 1.00 23.13 H new ATOM 0 HG3 GLU A 12 2.140 -2.916 -0.847 1.00 23.13 H new ATOM 156 N ILE A 13 -0.645 -0.426 1.352 1.00 50.50 N ATOM 157 CA ILE A 13 -1.855 0.273 1.767 1.00 2.51 C ATOM 158 C ILE A 13 -2.981 0.070 0.759 1.00 2.10 C ATOM 159 O ILE A 13 -2.868 0.463 -0.401 1.00 43.33 O ATOM 160 CB ILE A 13 -1.601 1.784 1.939 1.00 63.15 C ATOM 161 CG1 ILE A 13 -0.498 2.024 2.972 1.00 61.43 C ATOM 162 CG2 ILE A 13 -2.883 2.492 2.351 1.00 60.22 C ATOM 163 CD1 ILE A 13 -0.799 1.427 4.329 1.00 71.41 C ATOM 0 H ILE A 13 -0.138 0.023 0.589 1.00 50.50 H new ATOM 0 HA ILE A 13 -2.150 -0.150 2.727 1.00 2.51 H new ATOM 0 HB ILE A 13 -1.273 2.194 0.984 1.00 63.15 H new ATOM 0 HG12 ILE A 13 0.436 1.604 2.598 1.00 61.43 H new ATOM 0 HG13 ILE A 13 -0.343 3.097 3.083 1.00 61.43 H new ATOM 0 HG21 ILE A 13 -2.688 3.558 2.469 1.00 60.22 H new ATOM 0 HG22 ILE A 13 -3.643 2.344 1.584 1.00 60.22 H new ATOM 0 HG23 ILE A 13 -3.238 2.081 3.296 1.00 60.22 H new ATOM 0 HD11 ILE A 13 0.026 1.636 5.010 1.00 71.41 H new ATOM 0 HD12 ILE A 13 -1.715 1.865 4.724 1.00 71.41 H new ATOM 0 HD13 ILE A 13 -0.925 0.349 4.232 1.00 71.41 H new ATOM 174 N CYS A 14 -4.068 -0.547 1.212 1.00 40.41 N ATOM 175 CA CYS A 14 -5.216 -0.802 0.352 1.00 63.22 C ATOM 176 C CYS A 14 -6.411 0.048 0.772 1.00 71.15 C ATOM 177 O CYS A 14 -6.616 0.306 1.958 1.00 74.10 O ATOM 178 CB CYS A 14 -5.591 -2.285 0.394 1.00 13.22 C ATOM 179 SG CYS A 14 -4.442 -3.369 -0.514 1.00 10.12 S ATOM 0 H CYS A 14 -4.177 -0.879 2.170 1.00 40.41 H new ATOM 0 HA CYS A 14 -4.941 -0.532 -0.668 1.00 63.22 H new ATOM 0 HB2 CYS A 14 -5.634 -2.609 1.434 1.00 13.22 H new ATOM 0 HB3 CYS A 14 -6.592 -2.407 -0.019 1.00 13.22 H new ATOM 183 N PHE A 15 -7.196 0.480 -0.209 1.00 33.15 N ATOM 184 CA PHE A 15 -8.371 1.302 0.059 1.00 31.52 C ATOM 185 C PHE A 15 -9.651 0.482 -0.070 1.00 22.40 C ATOM 186 O PHE A 15 -9.607 -0.713 -0.362 1.00 41.10 O ATOM 187 CB PHE A 15 -8.416 2.493 -0.901 1.00 72.31 C ATOM 188 CG PHE A 15 -7.596 3.665 -0.442 1.00 44.43 C ATOM 189 CD1 PHE A 15 -6.253 3.510 -0.139 1.00 63.14 C ATOM 190 CD2 PHE A 15 -8.167 4.921 -0.315 1.00 24.42 C ATOM 191 CE1 PHE A 15 -5.494 4.585 0.282 1.00 2.55 C ATOM 192 CE2 PHE A 15 -7.414 5.999 0.107 1.00 10.30 C ATOM 193 CZ PHE A 15 -6.075 5.832 0.406 1.00 33.44 C ATOM 0 H PHE A 15 -7.040 0.275 -1.196 1.00 33.15 H new ATOM 0 HA PHE A 15 -8.299 1.671 1.082 1.00 31.52 H new ATOM 0 HB2 PHE A 15 -8.061 2.173 -1.881 1.00 72.31 H new ATOM 0 HB3 PHE A 15 -9.451 2.811 -1.025 1.00 72.31 H new ATOM 0 HD1 PHE A 15 -5.794 2.537 -0.233 1.00 63.14 H new ATOM 0 HD2 PHE A 15 -9.212 5.059 -0.549 1.00 24.42 H new ATOM 0 HE1 PHE A 15 -4.448 4.450 0.514 1.00 2.55 H new ATOM 0 HE2 PHE A 15 -7.871 6.973 0.203 1.00 10.30 H new ATOM 0 HZ PHE A 15 -5.485 6.674 0.736 1.00 33.44 H new ATOM 202 N SER A 16 -10.790 1.132 0.150 1.00 42.42 N ATOM 203 CA SER A 16 -12.082 0.461 0.062 1.00 11.24 C ATOM 204 C SER A 16 -12.582 0.434 -1.378 1.00 73.42 C ATOM 205 O SER A 16 -13.671 -0.068 -1.659 1.00 54.40 O ATOM 206 CB SER A 16 -13.105 1.165 0.958 1.00 65.13 C ATOM 207 OG SER A 16 -14.311 0.423 1.030 1.00 13.34 O ATOM 0 H SER A 16 -10.844 2.122 0.390 1.00 42.42 H new ATOM 0 HA SER A 16 -11.956 -0.567 0.403 1.00 11.24 H new ATOM 0 HB2 SER A 16 -12.691 1.292 1.958 1.00 65.13 H new ATOM 0 HB3 SER A 16 -13.310 2.162 0.569 1.00 65.13 H new ATOM 0 HG SER A 16 -14.489 0.003 0.163 1.00 13.34 H new ATOM 212 N ASP A 17 -11.781 0.977 -2.288 1.00 4.52 N ATOM 213 CA ASP A 17 -12.140 1.015 -3.700 1.00 12.30 C ATOM 214 C ASP A 17 -11.179 0.170 -4.528 1.00 62.53 C ATOM 215 O ASP A 17 -10.887 0.492 -5.681 1.00 70.34 O ATOM 216 CB ASP A 17 -12.140 2.457 -4.210 1.00 21.32 C ATOM 217 CG ASP A 17 -10.750 3.062 -4.236 1.00 62.22 C ATOM 218 OD1 ASP A 17 -10.065 2.928 -5.272 1.00 4.43 O ATOM 219 OD2 ASP A 17 -10.348 3.668 -3.223 1.00 53.34 O ATOM 0 H ASP A 17 -10.877 1.398 -2.072 1.00 4.52 H new ATOM 0 HA ASP A 17 -13.143 0.601 -3.805 1.00 12.30 H new ATOM 0 HB2 ASP A 17 -12.564 2.484 -5.214 1.00 21.32 H new ATOM 0 HB3 ASP A 17 -12.785 3.064 -3.575 1.00 21.32 H new