USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 104 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.206 (180deg=-0.206) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.408 -2.827 -1.049 1.00 21.01 N ATOM 2 CA GLY A 1 -7.514 -3.969 -1.106 1.00 20.10 C ATOM 3 C GLY A 1 -6.522 -3.986 0.040 1.00 4.20 C ATOM 4 O GLY A 1 -6.486 -3.079 0.872 1.00 1.40 O ATOM 0 H2 GLY A 1 -9.066 -2.861 -1.853 1.00 21.01 H new ATOM 0 HA2 GLY A 1 -8.101 -4.887 -1.088 1.00 20.10 H new ATOM 0 HA3 GLY A 1 -6.972 -3.955 -2.052 1.00 20.10 H new ATOM 8 N PRO A 2 -5.694 -5.040 0.096 1.00 10.44 N ATOM 9 CA PRO A 2 -4.683 -5.197 1.145 1.00 64.02 C ATOM 10 C PRO A 2 -3.547 -4.188 1.013 1.00 73.02 C ATOM 11 O PRO A 2 -3.674 -3.184 0.311 1.00 74.34 O ATOM 12 CB PRO A 2 -4.161 -6.620 0.924 1.00 34.05 C ATOM 13 CG PRO A 2 -4.418 -6.899 -0.516 1.00 55.42 C ATOM 14 CD PRO A 2 -5.680 -6.157 -0.862 1.00 74.54 C ATOM 0 HA PRO A 2 -5.098 -5.029 2.139 1.00 64.02 H new ATOM 0 HB2 PRO A 2 -3.099 -6.693 1.158 1.00 34.05 H new ATOM 0 HB3 PRO A 2 -4.678 -7.335 1.564 1.00 34.05 H new ATOM 0 HG2 PRO A 2 -3.585 -6.562 -1.134 1.00 55.42 H new ATOM 0 HG3 PRO A 2 -4.533 -7.969 -0.692 1.00 55.42 H new ATOM 0 HD2 PRO A 2 -5.667 -5.802 -1.893 1.00 74.54 H new ATOM 0 HD3 PRO A 2 -6.561 -6.790 -0.754 1.00 74.54 H new ATOM 22 N CYS A 3 -2.437 -4.461 1.690 1.00 0.21 N ATOM 23 CA CYS A 3 -1.279 -3.576 1.649 1.00 64.23 C ATOM 24 C CYS A 3 -0.212 -4.122 0.704 1.00 12.30 C ATOM 25 O CYS A 3 -0.095 -5.332 0.515 1.00 63.12 O ATOM 26 CB CYS A 3 -0.693 -3.402 3.051 1.00 63.21 C ATOM 27 SG CYS A 3 -1.935 -3.426 4.384 1.00 71.11 S ATOM 0 H CYS A 3 -2.315 -5.288 2.274 1.00 0.21 H new ATOM 0 HA CYS A 3 -1.608 -2.605 1.278 1.00 64.23 H new ATOM 0 HB2 CYS A 3 0.033 -4.195 3.231 1.00 63.21 H new ATOM 0 HB3 CYS A 3 -0.150 -2.458 3.092 1.00 63.21 H new ATOM 32 N PHE A 4 0.563 -3.219 0.111 1.00 23.52 N ATOM 33 CA PHE A 4 1.620 -3.609 -0.815 1.00 23.22 C ATOM 34 C PHE A 4 2.863 -2.747 -0.614 1.00 64.14 C ATOM 35 O PHE A 4 2.785 -1.532 -0.426 1.00 74.43 O ATOM 36 CB PHE A 4 1.131 -3.490 -2.259 1.00 14.30 C ATOM 37 CG PHE A 4 0.327 -4.673 -2.718 1.00 13.25 C ATOM 38 CD1 PHE A 4 0.955 -5.805 -3.212 1.00 22.24 C ATOM 39 CD2 PHE A 4 -1.057 -4.652 -2.658 1.00 13.33 C ATOM 40 CE1 PHE A 4 0.218 -6.895 -3.635 1.00 33.41 C ATOM 41 CE2 PHE A 4 -1.800 -5.738 -3.080 1.00 21.43 C ATOM 42 CZ PHE A 4 -1.162 -6.861 -3.569 1.00 54.41 C ATOM 0 H PHE A 4 0.479 -2.213 0.255 1.00 23.52 H new ATOM 0 HA PHE A 4 1.882 -4.647 -0.612 1.00 23.22 H new ATOM 0 HB2 PHE A 4 0.525 -2.589 -2.356 1.00 14.30 H new ATOM 0 HB3 PHE A 4 1.991 -3.368 -2.917 1.00 14.30 H new ATOM 0 HD1 PHE A 4 2.033 -5.836 -3.267 1.00 22.24 H new ATOM 0 HD2 PHE A 4 -1.561 -3.776 -2.277 1.00 13.33 H new ATOM 0 HE1 PHE A 4 0.720 -7.772 -4.017 1.00 33.41 H new ATOM 0 HE2 PHE A 4 -2.878 -5.709 -3.027 1.00 21.43 H new ATOM 0 HZ PHE A 4 -1.740 -7.711 -3.899 1.00 54.41 H new ATOM 52 N PRO A 5 4.040 -3.389 -0.654 1.00 44.02 N ATOM 53 CA PRO A 5 5.324 -2.702 -0.479 1.00 54.11 C ATOM 54 C PRO A 5 5.664 -1.801 -1.661 1.00 41.12 C ATOM 55 O PRO A 5 6.441 -2.179 -2.538 1.00 0.23 O ATOM 56 CB PRO A 5 6.330 -3.851 -0.375 1.00 11.33 C ATOM 57 CG PRO A 5 5.688 -4.983 -1.101 1.00 4.11 C ATOM 58 CD PRO A 5 4.209 -4.836 -0.873 1.00 50.22 C ATOM 0 HA PRO A 5 5.319 -2.043 0.389 1.00 54.11 H new ATOM 0 HB2 PRO A 5 7.286 -3.583 -0.826 1.00 11.33 H new ATOM 0 HB3 PRO A 5 6.529 -4.110 0.665 1.00 11.33 H new ATOM 0 HG2 PRO A 5 5.924 -4.948 -2.165 1.00 4.11 H new ATOM 0 HG3 PRO A 5 6.047 -5.941 -0.726 1.00 4.11 H new ATOM 0 HD2 PRO A 5 3.634 -5.182 -1.731 1.00 50.22 H new ATOM 0 HD3 PRO A 5 3.876 -5.415 -0.011 1.00 50.22 H new ATOM 66 N MET A 6 5.078 -0.608 -1.677 1.00 11.31 N ATOM 67 CA MET A 6 5.322 0.348 -2.752 1.00 42.33 C ATOM 68 C MET A 6 5.130 1.779 -2.260 1.00 13.23 C ATOM 69 O MET A 6 4.800 2.007 -1.097 1.00 43.04 O ATOM 70 CB MET A 6 4.387 0.072 -3.931 1.00 64.00 C ATOM 71 CG MET A 6 4.971 -0.885 -4.958 1.00 35.21 C ATOM 72 SD MET A 6 3.866 -1.161 -6.356 1.00 32.40 S ATOM 73 CE MET A 6 4.688 -0.208 -7.630 1.00 13.12 C ATOM 0 H MET A 6 4.432 -0.280 -0.959 1.00 11.31 H new ATOM 0 HA MET A 6 6.354 0.231 -3.082 1.00 42.33 H new ATOM 0 HB2 MET A 6 3.451 -0.340 -3.553 1.00 64.00 H new ATOM 0 HB3 MET A 6 4.145 1.015 -4.421 1.00 64.00 H new ATOM 0 HG2 MET A 6 5.919 -0.488 -5.322 1.00 35.21 H new ATOM 0 HG3 MET A 6 5.189 -1.839 -4.478 1.00 35.21 H new ATOM 0 HE1 MET A 6 4.123 -0.280 -8.559 1.00 13.12 H new ATOM 0 HE2 MET A 6 4.748 0.836 -7.322 1.00 13.12 H new ATOM 0 HE3 MET A 6 5.693 -0.599 -7.785 1.00 13.12 H new ATOM 83 N GLY A 7 5.340 2.740 -3.154 1.00 3.25 N ATOM 84 CA GLY A 7 5.186 4.137 -2.791 1.00 34.42 C ATOM 85 C GLY A 7 6.398 4.685 -2.066 1.00 24.32 C ATOM 86 O GLY A 7 7.437 4.031 -1.966 1.00 11.11 O ATOM 0 H GLY A 7 5.614 2.576 -4.123 1.00 3.25 H new ATOM 0 HA2 GLY A 7 5.008 4.725 -3.691 1.00 34.42 H new ATOM 0 HA3 GLY A 7 4.306 4.250 -2.158 1.00 34.42 H new ATOM 90 N PRO A 8 6.275 5.915 -1.544 1.00 54.43 N ATOM 91 CA PRO A 8 7.362 6.578 -0.817 1.00 34.23 C ATOM 92 C PRO A 8 7.636 5.927 0.534 1.00 63.41 C ATOM 93 O PRO A 8 8.775 5.899 1.000 1.00 11.51 O ATOM 94 CB PRO A 8 6.841 8.005 -0.626 1.00 20.14 C ATOM 95 CG PRO A 8 5.356 7.876 -0.668 1.00 41.54 C ATOM 96 CD PRO A 8 5.067 6.752 -1.625 1.00 34.41 C ATOM 0 HA PRO A 8 8.307 6.523 -1.357 1.00 34.23 H new ATOM 0 HB2 PRO A 8 7.175 8.425 0.323 1.00 20.14 H new ATOM 0 HB3 PRO A 8 7.203 8.667 -1.412 1.00 20.14 H new ATOM 0 HG2 PRO A 8 4.955 7.659 0.322 1.00 41.54 H new ATOM 0 HG3 PRO A 8 4.893 8.804 -1.004 1.00 41.54 H new ATOM 0 HD2 PRO A 8 4.174 6.198 -1.336 1.00 34.41 H new ATOM 0 HD3 PRO A 8 4.900 7.119 -2.638 1.00 34.41 H new ATOM 104 N TRP A 9 6.587 5.403 1.158 1.00 71.42 N ATOM 105 CA TRP A 9 6.717 4.751 2.456 1.00 52.13 C ATOM 106 C TRP A 9 6.971 3.257 2.291 1.00 25.30 C ATOM 107 O TRP A 9 7.821 2.683 2.970 1.00 2.11 O ATOM 108 CB TRP A 9 5.456 4.977 3.292 1.00 14.20 C ATOM 109 CG TRP A 9 5.401 6.333 3.928 1.00 0.05 C ATOM 110 CD1 TRP A 9 5.616 7.535 3.317 1.00 51.23 C ATOM 111 CD2 TRP A 9 5.114 6.624 5.300 1.00 44.33 C ATOM 112 NE1 TRP A 9 5.480 8.556 4.226 1.00 70.11 N ATOM 113 CE2 TRP A 9 5.171 8.023 5.450 1.00 2.32 C ATOM 114 CE3 TRP A 9 4.812 5.840 6.417 1.00 41.13 C ATOM 115 CZ2 TRP A 9 4.940 8.651 6.671 1.00 13.35 C ATOM 116 CZ3 TRP A 9 4.583 6.464 7.628 1.00 13.31 C ATOM 117 CH2 TRP A 9 4.647 7.859 7.747 1.00 2.23 C ATOM 0 H TRP A 9 5.637 5.417 0.786 1.00 71.42 H new ATOM 0 HA TRP A 9 7.570 5.191 2.972 1.00 52.13 H new ATOM 0 HB2 TRP A 9 4.580 4.845 2.658 1.00 14.20 H new ATOM 0 HB3 TRP A 9 5.403 4.216 4.070 1.00 14.20 H new ATOM 0 HD1 TRP A 9 5.858 7.664 2.272 1.00 51.23 H new ATOM 0 HE1 TRP A 9 5.591 9.549 4.023 1.00 70.11 H new ATOM 0 HE3 TRP A 9 4.759 4.764 6.335 1.00 41.13 H new ATOM 0 HZ2 TRP A 9 4.990 9.726 6.765 1.00 13.35 H new ATOM 0 HZ3 TRP A 9 4.351 5.867 8.497 1.00 13.31 H new ATOM 0 HH2 TRP A 9 4.461 8.318 8.707 1.00 2.23 H new ATOM 128 N GLY A 10 6.227 2.630 1.384 1.00 11.33 N ATOM 129 CA GLY A 10 6.388 1.207 1.147 1.00 13.43 C ATOM 130 C GLY A 10 5.147 0.416 1.508 1.00 24.23 C ATOM 131 O GLY A 10 4.223 0.269 0.708 1.00 64.52 O ATOM 0 H GLY A 10 5.516 3.082 0.809 1.00 11.33 H new ATOM 0 HA2 GLY A 10 6.628 1.041 0.097 1.00 13.43 H new ATOM 0 HA3 GLY A 10 7.233 0.838 1.729 1.00 13.43 H new ATOM 135 N PRO A 11 5.116 -0.112 2.742 1.00 12.21 N ATOM 136 CA PRO A 11 3.985 -0.903 3.236 1.00 51.25 C ATOM 137 C PRO A 11 2.738 -0.054 3.461 1.00 71.42 C ATOM 138 O PRO A 11 2.438 0.339 4.588 1.00 64.52 O ATOM 139 CB PRO A 11 4.497 -1.464 4.565 1.00 5.43 C ATOM 140 CG PRO A 11 5.542 -0.496 5.006 1.00 62.23 C ATOM 141 CD PRO A 11 6.182 0.024 3.749 1.00 61.03 C ATOM 0 HA PRO A 11 3.682 -1.670 2.523 1.00 51.25 H new ATOM 0 HB2 PRO A 11 3.694 -1.541 5.298 1.00 5.43 H new ATOM 0 HB3 PRO A 11 4.911 -2.464 4.439 1.00 5.43 H new ATOM 0 HG2 PRO A 11 5.102 0.316 5.585 1.00 62.23 H new ATOM 0 HG3 PRO A 11 6.278 -0.982 5.647 1.00 62.23 H new ATOM 0 HD2 PRO A 11 6.501 1.061 3.859 1.00 61.03 H new ATOM 0 HD3 PRO A 11 7.066 -0.554 3.479 1.00 61.03 H new ATOM 149 N PHE A 12 2.015 0.225 2.382 1.00 71.24 N ATOM 150 CA PHE A 12 0.800 1.027 2.462 1.00 63.12 C ATOM 151 C PHE A 12 -0.430 0.188 2.129 1.00 45.43 C ATOM 152 O PHE A 12 -0.384 -0.685 1.261 1.00 52.31 O ATOM 153 CB PHE A 12 0.889 2.222 1.511 1.00 44.24 C ATOM 154 CG PHE A 12 0.620 1.867 0.075 1.00 25.12 C ATOM 155 CD1 PHE A 12 -0.673 1.865 -0.420 1.00 14.33 C ATOM 156 CD2 PHE A 12 1.661 1.536 -0.776 1.00 62.12 C ATOM 157 CE1 PHE A 12 -0.922 1.539 -1.741 1.00 21.53 C ATOM 158 CE2 PHE A 12 1.418 1.208 -2.097 1.00 11.33 C ATOM 159 CZ PHE A 12 0.124 1.211 -2.579 1.00 71.04 C ATOM 0 H PHE A 12 2.249 -0.093 1.441 1.00 71.24 H new ATOM 0 HA PHE A 12 0.703 1.391 3.485 1.00 63.12 H new ATOM 0 HB2 PHE A 12 0.176 2.983 1.829 1.00 44.24 H new ATOM 0 HB3 PHE A 12 1.882 2.664 1.588 1.00 44.24 H new ATOM 0 HD1 PHE A 12 -1.495 2.121 0.232 1.00 14.33 H new ATOM 0 HD2 PHE A 12 2.675 1.534 -0.403 1.00 62.12 H new ATOM 0 HE1 PHE A 12 -1.935 1.541 -2.116 1.00 21.53 H new ATOM 0 HE2 PHE A 12 2.238 0.950 -2.750 1.00 11.33 H new ATOM 0 HZ PHE A 12 -0.069 0.957 -3.611 1.00 71.04 H new ATOM 169 N CYS A 13 -1.529 0.457 2.825 1.00 54.04 N ATOM 170 CA CYS A 13 -2.772 -0.273 2.604 1.00 5.13 C ATOM 171 C CYS A 13 -3.793 0.598 1.878 1.00 44.50 C ATOM 172 O CYS A 13 -3.837 1.813 2.072 1.00 35.44 O ATOM 173 CB CYS A 13 -3.350 -0.749 3.938 1.00 72.52 C ATOM 174 SG CYS A 13 -2.118 -1.478 5.065 1.00 62.22 S ATOM 0 H CYS A 13 -1.585 1.175 3.547 1.00 54.04 H new ATOM 0 HA CYS A 13 -2.550 -1.139 1.980 1.00 5.13 H new ATOM 0 HB2 CYS A 13 -3.828 0.094 4.436 1.00 72.52 H new ATOM 0 HB3 CYS A 13 -4.128 -1.486 3.742 1.00 72.52 H new ATOM 179 N ILE A 14 -4.610 -0.032 1.041 1.00 42.23 N ATOM 180 CA ILE A 14 -5.631 0.685 0.286 1.00 63.23 C ATOM 181 C ILE A 14 -7.027 0.365 0.809 1.00 73.52 C ATOM 182 O ILE A 14 -7.258 -0.664 1.443 1.00 60.52 O ATOM 183 CB ILE A 14 -5.565 0.342 -1.214 1.00 13.45 C ATOM 184 CG1 ILE A 14 -5.317 -1.155 -1.408 1.00 23.31 C ATOM 185 CG2 ILE A 14 -4.478 1.158 -1.897 1.00 24.10 C ATOM 186 CD1 ILE A 14 -5.287 -1.580 -2.859 1.00 0.22 C ATOM 0 H ILE A 14 -4.585 -1.037 0.868 1.00 42.23 H new ATOM 0 HA ILE A 14 -5.432 1.749 0.416 1.00 63.23 H new ATOM 0 HB ILE A 14 -6.522 0.594 -1.671 1.00 13.45 H new ATOM 0 HG12 ILE A 14 -4.369 -1.421 -0.940 1.00 23.31 H new ATOM 0 HG13 ILE A 14 -6.096 -1.714 -0.890 1.00 23.31 H new ATOM 0 HG21 ILE A 14 -4.444 0.904 -2.956 1.00 24.10 H new ATOM 0 HG22 ILE A 14 -4.696 2.220 -1.785 1.00 24.10 H new ATOM 0 HG23 ILE A 14 -3.514 0.935 -1.439 1.00 24.10 H new ATOM 0 HD11 ILE A 14 -5.107 -2.653 -2.920 1.00 0.22 H new ATOM 0 HD12 ILE A 14 -6.243 -1.345 -3.327 1.00 0.22 H new ATOM 0 HD13 ILE A 14 -4.489 -1.048 -3.377 1.00 0.22 H new ATOM 198 N PRO A 15 -7.982 1.266 0.536 1.00 20.13 N ATOM 199 CA PRO A 15 -9.373 1.102 0.968 1.00 45.32 C ATOM 200 C PRO A 15 -10.083 -0.022 0.219 1.00 4.01 C ATOM 201 O PRO A 15 -11.003 -0.646 0.746 1.00 65.44 O ATOM 202 CB PRO A 15 -10.010 2.452 0.635 1.00 10.35 C ATOM 203 CG PRO A 15 -9.177 3.003 -0.471 1.00 64.44 C ATOM 204 CD PRO A 15 -7.777 2.516 -0.215 1.00 1.31 C ATOM 0 HA PRO A 15 -9.444 0.831 2.021 1.00 45.32 H new ATOM 0 HB2 PRO A 15 -11.049 2.334 0.327 1.00 10.35 H new ATOM 0 HB3 PRO A 15 -10.007 3.115 1.500 1.00 10.35 H new ATOM 0 HG2 PRO A 15 -9.539 2.660 -1.440 1.00 64.44 H new ATOM 0 HG3 PRO A 15 -9.215 4.092 -0.484 1.00 64.44 H new ATOM 0 HD2 PRO A 15 -7.236 2.342 -1.145 1.00 1.31 H new ATOM 0 HD3 PRO A 15 -7.199 3.240 0.359 1.00 1.31 H new ATOM 212 N ASP A 16 -9.649 -0.273 -1.011 1.00 13.33 N ATOM 213 CA ASP A 16 -10.242 -1.322 -1.831 1.00 73.13 C ATOM 214 C ASP A 16 -9.238 -2.441 -2.093 1.00 21.15 C ATOM 215 O ASP A 16 -9.001 -2.819 -3.240 1.00 32.13 O ATOM 216 CB ASP A 16 -10.736 -0.743 -3.158 1.00 33.02 C ATOM 217 CG ASP A 16 -11.604 -1.720 -3.928 1.00 42.24 C ATOM 218 OD1 ASP A 16 -12.213 -2.603 -3.290 1.00 63.25 O ATOM 219 OD2 ASP A 16 -11.673 -1.599 -5.169 1.00 72.44 O ATOM 0 H ASP A 16 -8.889 0.236 -1.462 1.00 13.33 H new ATOM 0 HA ASP A 16 -11.089 -1.739 -1.287 1.00 73.13 H new ATOM 0 HB2 ASP A 16 -11.302 0.168 -2.965 1.00 33.02 H new ATOM 0 HB3 ASP A 16 -9.879 -0.462 -3.770 1.00 33.02 H new TER 224 ASP A 16