USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.604 (180deg=-0.604) USER MOD Single : A 4 THR OG1 : rot -85:sc= 1.38 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.132 0.794 -0.130 1.00 13.31 N ATOM 2 CA GLY A 1 2.110 0.304 -1.083 1.00 21.21 C ATOM 3 C GLY A 1 3.466 0.960 -0.912 1.00 13.12 C ATOM 4 O GLY A 1 4.498 0.346 -1.182 1.00 3.43 O ATOM 0 H2 GLY A 1 0.223 0.315 -0.288 1.00 13.31 H new ATOM 0 HA2 GLY A 1 2.215 -0.775 -0.969 1.00 21.21 H new ATOM 0 HA3 GLY A 1 1.748 0.484 -2.095 1.00 21.21 H new ATOM 8 N ARG A 2 3.463 2.211 -0.464 1.00 4.23 N ATOM 9 CA ARG A 2 4.702 2.952 -0.260 1.00 44.10 C ATOM 10 C ARG A 2 5.687 2.145 0.581 1.00 73.50 C ATOM 11 O ARG A 2 5.291 1.424 1.498 1.00 3.43 O ATOM 12 CB ARG A 2 4.414 4.292 0.419 1.00 4.23 C ATOM 13 CG ARG A 2 5.632 5.195 0.525 1.00 3.43 C ATOM 14 CD ARG A 2 5.285 6.525 1.176 1.00 12.12 C ATOM 15 NE ARG A 2 4.710 7.469 0.221 1.00 62.51 N ATOM 16 CZ ARG A 2 5.415 8.073 -0.729 1.00 52.30 C ATOM 17 NH1 ARG A 2 6.713 7.834 -0.850 1.00 42.00 N ATOM 18 NH2 ARG A 2 4.820 8.919 -1.561 1.00 4.22 N ATOM 0 H ARG A 2 2.617 2.733 -0.235 1.00 4.23 H new ATOM 0 HA ARG A 2 5.150 3.136 -1.236 1.00 44.10 H new ATOM 0 HB2 ARG A 2 3.634 4.812 -0.138 1.00 4.23 H new ATOM 0 HB3 ARG A 2 4.022 4.106 1.419 1.00 4.23 H new ATOM 0 HG2 ARG A 2 6.407 4.695 1.106 1.00 3.43 H new ATOM 0 HG3 ARG A 2 6.043 5.372 -0.469 1.00 3.43 H new ATOM 0 HD2 ARG A 2 4.579 6.357 1.989 1.00 12.12 H new ATOM 0 HD3 ARG A 2 6.183 6.958 1.617 1.00 12.12 H new ATOM 0 HE ARG A 2 3.713 7.675 0.287 1.00 62.51 H new ATOM 0 HH11 ARG A 2 7.174 7.185 -0.212 1.00 42.00 H new ATOM 0 HH12 ARG A 2 7.251 8.300 -1.581 1.00 42.00 H new ATOM 0 HH21 ARG A 2 3.821 9.105 -1.471 1.00 4.22 H new ATOM 0 HH22 ARG A 2 5.362 9.383 -2.290 1.00 4.22 H new ATOM 32 N CYS A 3 6.971 2.269 0.262 1.00 74.01 N ATOM 33 CA CYS A 3 8.012 1.551 0.986 1.00 22.22 C ATOM 34 C CYS A 3 9.369 2.222 0.795 1.00 63.22 C ATOM 35 O CYS A 3 9.704 2.671 -0.302 1.00 52.20 O ATOM 36 CB CYS A 3 8.079 0.096 0.516 1.00 3.41 C ATOM 37 SG CYS A 3 9.406 -0.877 1.298 1.00 72.21 S ATOM 0 H CYS A 3 7.315 2.861 -0.494 1.00 74.01 H new ATOM 0 HA CYS A 3 7.762 1.572 2.047 1.00 22.22 H new ATOM 0 HB2 CYS A 3 7.122 -0.385 0.719 1.00 3.41 H new ATOM 0 HB3 CYS A 3 8.220 0.080 -0.565 1.00 3.41 H new ATOM 42 N THR A 4 10.149 2.286 1.870 1.00 14.10 N ATOM 43 CA THR A 4 11.468 2.902 1.822 1.00 44.42 C ATOM 44 C THR A 4 12.479 1.985 1.143 1.00 20.00 C ATOM 45 O THR A 4 12.669 0.842 1.558 1.00 73.13 O ATOM 46 CB THR A 4 11.977 3.253 3.233 1.00 72.40 C ATOM 47 OG1 THR A 4 11.898 2.102 4.082 1.00 54.12 O ATOM 48 CG2 THR A 4 11.164 4.390 3.834 1.00 23.52 C ATOM 0 H THR A 4 9.889 1.918 2.785 1.00 14.10 H new ATOM 0 HA THR A 4 11.367 3.819 1.242 1.00 44.42 H new ATOM 0 HB THR A 4 13.016 3.574 3.152 1.00 72.40 H new ATOM 0 HG1 THR A 4 10.998 2.039 4.465 1.00 54.12 H new ATOM 0 HG21 THR A 4 11.542 4.620 4.830 1.00 23.52 H new ATOM 0 HG22 THR A 4 11.249 5.273 3.200 1.00 23.52 H new ATOM 0 HG23 THR A 4 10.118 4.092 3.902 1.00 23.52 H new ATOM 56 N GLN A 5 13.125 2.494 0.099 1.00 61.41 N ATOM 57 CA GLN A 5 14.117 1.718 -0.637 1.00 10.32 C ATOM 58 C GLN A 5 15.308 1.376 0.252 1.00 63.44 C ATOM 59 O GLN A 5 15.846 0.271 0.186 1.00 30.44 O ATOM 60 CB GLN A 5 14.590 2.493 -1.868 1.00 50.01 C ATOM 61 CG GLN A 5 15.158 3.865 -1.542 1.00 63.14 C ATOM 62 CD GLN A 5 15.419 4.698 -2.782 1.00 35.01 C ATOM 63 OE1 GLN A 5 16.547 4.770 -3.270 1.00 74.42 O ATOM 64 NE2 GLN A 5 14.373 5.334 -3.299 1.00 23.45 N ATOM 0 H GLN A 5 12.980 3.439 -0.256 1.00 61.41 H new ATOM 0 HA GLN A 5 13.649 0.788 -0.960 1.00 10.32 H new ATOM 0 HB2 GLN A 5 15.350 1.908 -2.385 1.00 50.01 H new ATOM 0 HB3 GLN A 5 13.754 2.610 -2.557 1.00 50.01 H new ATOM 0 HG2 GLN A 5 14.463 4.396 -0.891 1.00 63.14 H new ATOM 0 HG3 GLN A 5 16.088 3.746 -0.986 1.00 63.14 H new ATOM 0 HE21 GLN A 5 13.456 5.246 -2.862 1.00 23.45 H new ATOM 0 HE22 GLN A 5 14.487 5.910 -4.133 1.00 23.45 H new ATOM 73 N ALA A 6 15.716 2.331 1.081 1.00 71.21 N ATOM 74 CA ALA A 6 16.843 2.129 1.983 1.00 15.35 C ATOM 75 C ALA A 6 16.364 1.796 3.393 1.00 63.04 C ATOM 76 O ALA A 6 15.166 1.654 3.634 1.00 55.32 O ATOM 77 CB ALA A 6 17.730 3.365 2.004 1.00 61.13 C ATOM 0 H ALA A 6 15.283 3.252 1.147 1.00 71.21 H new ATOM 0 HA ALA A 6 17.425 1.284 1.615 1.00 15.35 H new ATOM 0 HB1 ALA A 6 18.568 3.200 2.682 1.00 61.13 H new ATOM 0 HB2 ALA A 6 18.108 3.559 1.000 1.00 61.13 H new ATOM 0 HB3 ALA A 6 17.151 4.223 2.345 1.00 61.13 H new ATOM 83 N TRP A 7 17.308 1.672 4.318 1.00 22.44 N ATOM 84 CA TRP A 7 16.982 1.354 5.704 1.00 22.11 C ATOM 85 C TRP A 7 16.781 2.625 6.521 1.00 11.32 C ATOM 86 O TRP A 7 17.211 3.713 6.137 1.00 25.04 O ATOM 87 CB TRP A 7 18.089 0.502 6.328 1.00 41.15 C ATOM 88 CG TRP A 7 17.812 -0.970 6.266 1.00 11.43 C ATOM 89 CD1 TRP A 7 17.092 -1.629 5.311 1.00 13.24 C ATOM 90 CD2 TRP A 7 18.249 -1.963 7.200 1.00 72.53 C ATOM 91 NE1 TRP A 7 17.054 -2.973 5.595 1.00 4.21 N ATOM 92 CE2 TRP A 7 17.758 -3.204 6.748 1.00 55.13 C ATOM 93 CE3 TRP A 7 19.009 -1.927 8.372 1.00 53.22 C ATOM 94 CZ2 TRP A 7 18.002 -4.394 7.429 1.00 54.44 C ATOM 95 CZ3 TRP A 7 19.250 -3.108 9.047 1.00 72.34 C ATOM 96 CH2 TRP A 7 18.748 -4.328 8.573 1.00 24.24 C ATOM 0 H TRP A 7 18.305 1.787 4.134 1.00 22.44 H new ATOM 0 HA TRP A 7 16.050 0.788 5.711 1.00 22.11 H new ATOM 0 HB2 TRP A 7 19.029 0.709 5.817 1.00 41.15 H new ATOM 0 HB3 TRP A 7 18.221 0.796 7.369 1.00 41.15 H new ATOM 0 HD1 TRP A 7 16.622 -1.163 4.458 1.00 13.24 H new ATOM 0 HE1 TRP A 7 16.579 -3.683 5.038 1.00 4.21 H new ATOM 0 HE3 TRP A 7 19.401 -0.992 8.744 1.00 53.22 H new ATOM 0 HZ2 TRP A 7 17.616 -5.335 7.067 1.00 54.44 H new ATOM 0 HZ3 TRP A 7 19.835 -3.091 9.955 1.00 72.34 H new ATOM 0 HH2 TRP A 7 18.955 -5.234 9.123 1.00 24.24 H new ATOM 107 N PRO A 8 16.111 2.489 7.675 1.00 24.54 N ATOM 108 CA PRO A 8 15.594 1.199 8.142 1.00 33.03 C ATOM 109 C PRO A 8 14.429 0.701 7.294 1.00 33.41 C ATOM 110 O PRO A 8 13.862 1.433 6.483 1.00 12.31 O ATOM 111 CB PRO A 8 15.127 1.500 9.569 1.00 75.34 C ATOM 112 CG PRO A 8 14.829 2.959 9.570 1.00 40.51 C ATOM 113 CD PRO A 8 15.808 3.582 8.613 1.00 12.43 C ATOM 0 HA PRO A 8 16.346 0.412 8.082 1.00 33.03 H new ATOM 0 HB2 PRO A 8 14.244 0.915 9.828 1.00 75.34 H new ATOM 0 HB3 PRO A 8 15.898 1.253 10.298 1.00 75.34 H new ATOM 0 HG2 PRO A 8 13.802 3.148 9.256 1.00 40.51 H new ATOM 0 HG3 PRO A 8 14.939 3.379 10.570 1.00 40.51 H new ATOM 0 HD2 PRO A 8 15.377 4.443 8.101 1.00 12.43 H new ATOM 0 HD3 PRO A 8 16.704 3.931 9.126 1.00 12.43 H new ATOM 121 N PRO A 9 14.061 -0.575 7.484 1.00 72.24 N ATOM 122 CA PRO A 9 12.959 -1.199 6.745 1.00 31.44 C ATOM 123 C PRO A 9 11.599 -0.644 7.154 1.00 10.14 C ATOM 124 O PRO A 9 10.892 -1.243 7.965 1.00 74.44 O ATOM 125 CB PRO A 9 13.069 -2.678 7.126 1.00 2.24 C ATOM 126 CG PRO A 9 13.749 -2.678 8.452 1.00 11.30 C ATOM 127 CD PRO A 9 14.692 -1.507 8.434 1.00 51.43 C ATOM 0 HA PRO A 9 13.031 -1.014 5.673 1.00 31.44 H new ATOM 0 HB2 PRO A 9 12.086 -3.146 7.185 1.00 2.24 H new ATOM 0 HB3 PRO A 9 13.644 -3.236 6.386 1.00 2.24 H new ATOM 0 HG2 PRO A 9 13.025 -2.584 9.262 1.00 11.30 H new ATOM 0 HG3 PRO A 9 14.289 -3.611 8.614 1.00 11.30 H new ATOM 0 HD2 PRO A 9 14.798 -1.062 9.423 1.00 51.43 H new ATOM 0 HD3 PRO A 9 15.690 -1.800 8.107 1.00 51.43 H new ATOM 135 N ILE A 10 11.239 0.504 6.589 1.00 24.51 N ATOM 136 CA ILE A 10 9.963 1.138 6.895 1.00 43.14 C ATOM 137 C ILE A 10 9.083 1.228 5.653 1.00 51.13 C ATOM 138 O ILE A 10 9.380 1.975 4.720 1.00 3.32 O ATOM 139 CB ILE A 10 10.162 2.552 7.473 1.00 34.41 C ATOM 140 CG1 ILE A 10 11.018 2.492 8.739 1.00 2.45 C ATOM 141 CG2 ILE A 10 8.816 3.197 7.767 1.00 13.11 C ATOM 142 CD1 ILE A 10 10.406 1.661 9.845 1.00 60.32 C ATOM 0 H ILE A 10 11.813 1.013 5.917 1.00 24.51 H new ATOM 0 HA ILE A 10 9.471 0.515 7.642 1.00 43.14 H new ATOM 0 HB ILE A 10 10.682 3.162 6.734 1.00 34.41 H new ATOM 0 HG12 ILE A 10 11.996 2.082 8.487 1.00 2.45 H new ATOM 0 HG13 ILE A 10 11.181 3.505 9.105 1.00 2.45 H new ATOM 0 HG21 ILE A 10 8.972 4.196 8.175 1.00 13.11 H new ATOM 0 HG22 ILE A 10 8.238 3.268 6.846 1.00 13.11 H new ATOM 0 HG23 ILE A 10 8.272 2.590 8.491 1.00 13.11 H new ATOM 0 HD11 ILE A 10 11.068 1.664 10.711 1.00 60.32 H new ATOM 0 HD12 ILE A 10 9.441 2.082 10.125 1.00 60.32 H new ATOM 0 HD13 ILE A 10 10.268 0.637 9.497 1.00 60.32 H new ATOM 154 N CYS A 11 7.996 0.463 5.648 1.00 45.04 N ATOM 155 CA CYS A 11 7.071 0.456 4.522 1.00 54.34 C ATOM 156 C CYS A 11 5.624 0.445 5.007 1.00 11.10 C ATOM 157 O CYS A 11 5.342 0.063 6.143 1.00 53.10 O ATOM 158 CB CYS A 11 7.330 -0.758 3.628 1.00 32.54 C ATOM 159 SG CYS A 11 9.088 -1.033 3.239 1.00 70.22 S ATOM 0 H CYS A 11 7.735 -0.160 6.412 1.00 45.04 H new ATOM 0 HA CYS A 11 7.236 1.365 3.944 1.00 54.34 H new ATOM 0 HB2 CYS A 11 6.934 -1.648 4.118 1.00 32.54 H new ATOM 0 HB3 CYS A 11 6.778 -0.634 2.696 1.00 32.54 H new ATOM 164 N PHE A 12 4.711 0.866 4.138 1.00 12.42 N ATOM 165 CA PHE A 12 3.293 0.906 4.478 1.00 62.33 C ATOM 166 C PHE A 12 2.519 -0.157 3.704 1.00 72.14 C ATOM 167 O PHE A 12 2.971 -0.667 2.679 1.00 61.45 O ATOM 168 CB PHE A 12 2.715 2.291 4.182 1.00 35.02 C ATOM 169 CG PHE A 12 2.869 3.260 5.319 1.00 5.30 C ATOM 170 CD1 PHE A 12 1.803 3.541 6.158 1.00 21.31 C ATOM 171 CD2 PHE A 12 4.081 3.892 5.548 1.00 24.42 C ATOM 172 CE1 PHE A 12 1.942 4.432 7.205 1.00 24.14 C ATOM 173 CE2 PHE A 12 4.227 4.783 6.594 1.00 12.31 C ATOM 174 CZ PHE A 12 3.156 5.055 7.423 1.00 73.21 C ATOM 0 H PHE A 12 4.927 1.184 3.193 1.00 12.42 H new ATOM 0 HA PHE A 12 3.194 0.699 5.544 1.00 62.33 H new ATOM 0 HB2 PHE A 12 3.205 2.699 3.298 1.00 35.02 H new ATOM 0 HB3 PHE A 12 1.657 2.190 3.942 1.00 35.02 H new ATOM 0 HD1 PHE A 12 0.852 3.058 5.992 1.00 21.31 H new ATOM 0 HD2 PHE A 12 4.921 3.686 4.901 1.00 24.42 H new ATOM 0 HE1 PHE A 12 1.103 4.641 7.852 1.00 24.14 H new ATOM 0 HE2 PHE A 12 5.178 5.266 6.763 1.00 12.31 H new ATOM 0 HZ PHE A 12 3.267 5.753 8.240 1.00 73.21 H new ATOM 184 N PRO A 13 1.323 -0.500 4.205 1.00 0.22 N ATOM 185 CA PRO A 13 0.460 -1.505 3.577 1.00 12.35 C ATOM 186 C PRO A 13 -0.124 -1.022 2.254 1.00 31.01 C ATOM 187 O PRO A 13 -0.263 -1.796 1.307 1.00 34.21 O ATOM 188 CB PRO A 13 -0.652 -1.711 4.609 1.00 71.31 C ATOM 189 CG PRO A 13 -0.694 -0.438 5.381 1.00 54.23 C ATOM 190 CD PRO A 13 0.721 0.068 5.424 1.00 62.45 C ATOM 0 HA PRO A 13 1.006 -2.415 3.331 1.00 12.35 H new ATOM 0 HB2 PRO A 13 -1.608 -1.912 4.126 1.00 71.31 H new ATOM 0 HB3 PRO A 13 -0.438 -2.560 5.258 1.00 71.31 H new ATOM 0 HG2 PRO A 13 -1.353 0.287 4.903 1.00 54.23 H new ATOM 0 HG3 PRO A 13 -1.080 -0.604 6.387 1.00 54.23 H new ATOM 0 HD2 PRO A 13 0.759 1.157 5.421 1.00 62.45 H new ATOM 0 HD3 PRO A 13 1.240 -0.266 6.322 1.00 62.45 H new ATOM 198 N ASP A 14 -0.463 0.261 2.196 1.00 74.04 N ATOM 199 CA ASP A 14 -1.031 0.847 0.987 1.00 11.40 C ATOM 200 C ASP A 14 -0.177 0.514 -0.232 1.00 23.31 C ATOM 201 O ASP A 14 -0.700 0.220 -1.308 1.00 33.14 O ATOM 202 CB ASP A 14 -1.154 2.364 1.140 1.00 42.34 C ATOM 203 CG ASP A 14 0.015 2.967 1.893 1.00 25.23 C ATOM 204 OD1 ASP A 14 1.095 3.126 1.285 1.00 11.24 O ATOM 205 OD2 ASP A 14 -0.149 3.280 3.091 1.00 70.22 O ATOM 0 H ASP A 14 -0.355 0.915 2.971 1.00 74.04 H new ATOM 0 HA ASP A 14 -2.024 0.422 0.839 1.00 11.40 H new ATOM 0 HB2 ASP A 14 -1.221 2.821 0.153 1.00 42.34 H new ATOM 0 HB3 ASP A 14 -2.080 2.599 1.664 1.00 42.34 H new TER 210 ASP A 14