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 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -72:sc= 1.32 USER MOD Single : A 5 GLN : amide:sc= -0.107 K(o=-0.11,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.205 0.154 -0.037 1.00 55.42 N ATOM 2 CA GLY A 1 1.937 0.433 -1.259 1.00 13.12 C ATOM 3 C GLY A 1 3.249 1.145 -0.998 1.00 41.44 C ATOM 4 O GLY A 1 4.312 0.665 -1.391 1.00 24.22 O ATOM 0 H2 GLY A 1 0.316 -0.333 -0.269 1.00 55.42 H new ATOM 0 HA2 GLY A 1 2.133 -0.502 -1.783 1.00 13.12 H new ATOM 0 HA3 GLY A 1 1.320 1.044 -1.917 1.00 13.12 H new ATOM 8 N ARG A 2 3.175 2.295 -0.336 1.00 43.31 N ATOM 9 CA ARG A 2 4.367 3.077 -0.027 1.00 33.55 C ATOM 10 C ARG A 2 5.419 2.213 0.662 1.00 23.12 C ATOM 11 O ARG A 2 5.090 1.306 1.427 1.00 62.30 O ATOM 12 CB ARG A 2 4.005 4.266 0.865 1.00 40.34 C ATOM 13 CG ARG A 2 5.027 5.391 0.824 1.00 60.42 C ATOM 14 CD ARG A 2 6.059 5.246 1.931 1.00 31.14 C ATOM 15 NE ARG A 2 7.357 5.792 1.545 1.00 50.11 N ATOM 16 CZ ARG A 2 7.604 7.093 1.436 1.00 23.35 C ATOM 17 NH1 ARG A 2 6.647 7.976 1.685 1.00 70.23 N ATOM 18 NH2 ARG A 2 8.811 7.512 1.080 1.00 44.33 N ATOM 0 H ARG A 2 2.303 2.706 -0.003 1.00 43.31 H new ATOM 0 HA ARG A 2 4.782 3.447 -0.964 1.00 33.55 H new ATOM 0 HB2 ARG A 2 3.034 4.657 0.559 1.00 40.34 H new ATOM 0 HB3 ARG A 2 3.900 3.919 1.893 1.00 40.34 H new ATOM 0 HG2 ARG A 2 5.528 5.394 -0.144 1.00 60.42 H new ATOM 0 HG3 ARG A 2 4.518 6.350 0.922 1.00 60.42 H new ATOM 0 HD2 ARG A 2 5.704 5.755 2.827 1.00 31.14 H new ATOM 0 HD3 ARG A 2 6.171 4.192 2.187 1.00 31.14 H new ATOM 0 HE ARG A 2 8.116 5.139 1.348 1.00 50.11 H new ATOM 0 HH11 ARG A 2 5.718 7.657 1.961 1.00 70.23 H new ATOM 0 HH12 ARG A 2 6.839 8.974 1.601 1.00 70.23 H new ATOM 0 HH21 ARG A 2 9.550 6.835 0.890 1.00 44.33 H new ATOM 0 HH22 ARG A 2 9.000 8.511 0.996 1.00 44.33 H new ATOM 32 N CYS A 3 6.687 2.501 0.385 1.00 33.24 N ATOM 33 CA CYS A 3 7.788 1.751 0.976 1.00 24.05 C ATOM 34 C CYS A 3 9.095 2.533 0.876 1.00 52.24 C ATOM 35 O CYS A 3 9.324 3.260 -0.092 1.00 61.52 O ATOM 36 CB CYS A 3 7.939 0.395 0.285 1.00 73.50 C ATOM 37 SG CYS A 3 9.243 -0.661 0.994 1.00 21.12 S ATOM 0 H CYS A 3 6.977 3.249 -0.245 1.00 33.24 H new ATOM 0 HA CYS A 3 7.560 1.591 2.030 1.00 24.05 H new ATOM 0 HB2 CYS A 3 6.988 -0.135 0.338 1.00 73.50 H new ATOM 0 HB3 CYS A 3 8.154 0.559 -0.771 1.00 73.50 H new ATOM 42 N THR A 4 9.949 2.380 1.882 1.00 25.43 N ATOM 43 CA THR A 4 11.232 3.071 1.908 1.00 0.33 C ATOM 44 C THR A 4 12.321 2.235 1.246 1.00 50.34 C ATOM 45 O THR A 4 12.622 1.128 1.690 1.00 2.14 O ATOM 46 CB THR A 4 11.662 3.404 3.350 1.00 53.15 C ATOM 47 OG1 THR A 4 11.723 2.206 4.132 1.00 53.14 O ATOM 48 CG2 THR A 4 10.692 4.385 3.990 1.00 11.34 C ATOM 0 H THR A 4 9.775 1.783 2.691 1.00 25.43 H new ATOM 0 HA THR A 4 11.102 3.999 1.352 1.00 0.33 H new ATOM 0 HB THR A 4 12.649 3.864 3.315 1.00 53.15 H new ATOM 0 HG1 THR A 4 10.814 1.884 4.309 1.00 53.14 H new ATOM 0 HG21 THR A 4 11.016 4.605 5.007 1.00 11.34 H new ATOM 0 HG22 THR A 4 10.670 5.307 3.409 1.00 11.34 H new ATOM 0 HG23 THR A 4 9.694 3.947 4.014 1.00 11.34 H new ATOM 56 N GLN A 5 12.908 2.773 0.181 1.00 31.12 N ATOM 57 CA GLN A 5 13.964 2.075 -0.542 1.00 61.12 C ATOM 58 C GLN A 5 15.164 1.816 0.363 1.00 62.14 C ATOM 59 O GLN A 5 15.743 0.730 0.347 1.00 72.02 O ATOM 60 CB GLN A 5 14.397 2.887 -1.764 1.00 3.11 C ATOM 61 CG GLN A 5 15.340 2.137 -2.690 1.00 64.42 C ATOM 62 CD GLN A 5 16.123 3.062 -3.601 1.00 10.01 C ATOM 63 OE1 GLN A 5 16.127 4.279 -3.414 1.00 13.14 O ATOM 64 NE2 GLN A 5 16.792 2.489 -4.595 1.00 33.23 N ATOM 0 H GLN A 5 12.670 3.689 -0.199 1.00 31.12 H new ATOM 0 HA GLN A 5 13.569 1.115 -0.874 1.00 61.12 H new ATOM 0 HB2 GLN A 5 13.511 3.184 -2.325 1.00 3.11 H new ATOM 0 HB3 GLN A 5 14.883 3.803 -1.428 1.00 3.11 H new ATOM 0 HG2 GLN A 5 16.036 1.547 -2.093 1.00 64.42 H new ATOM 0 HG3 GLN A 5 14.766 1.436 -3.297 1.00 64.42 H new ATOM 0 HE21 GLN A 5 16.761 1.476 -4.713 1.00 33.23 H new ATOM 0 HE22 GLN A 5 17.337 3.062 -5.240 1.00 33.23 H new ATOM 73 N ALA A 6 15.533 2.821 1.150 1.00 31.12 N ATOM 74 CA ALA A 6 16.663 2.701 2.063 1.00 41.11 C ATOM 75 C ALA A 6 16.217 2.178 3.424 1.00 74.32 C ATOM 76 O ALA A 6 15.082 1.727 3.584 1.00 1.42 O ATOM 77 CB ALA A 6 17.363 4.044 2.215 1.00 31.53 C ATOM 0 H ALA A 6 15.066 3.727 1.174 1.00 31.12 H new ATOM 0 HA ALA A 6 17.365 1.983 1.640 1.00 41.11 H new ATOM 0 HB1 ALA A 6 18.205 3.940 2.899 1.00 31.53 H new ATOM 0 HB2 ALA A 6 17.725 4.378 1.243 1.00 31.53 H new ATOM 0 HB3 ALA A 6 16.661 4.777 2.612 1.00 31.53 H new ATOM 83 N TRP A 7 17.115 2.239 4.400 1.00 42.24 N ATOM 84 CA TRP A 7 16.813 1.770 5.747 1.00 0.13 C ATOM 85 C TRP A 7 16.486 2.939 6.670 1.00 5.01 C ATOM 86 O TRP A 7 16.830 4.090 6.399 1.00 73.24 O ATOM 87 CB TRP A 7 17.993 0.975 6.309 1.00 34.21 C ATOM 88 CG TRP A 7 17.867 -0.504 6.097 1.00 11.44 C ATOM 89 CD1 TRP A 7 17.238 -1.133 5.061 1.00 45.42 C ATOM 90 CD2 TRP A 7 18.381 -1.537 6.944 1.00 31.33 C ATOM 91 NE1 TRP A 7 17.331 -2.495 5.212 1.00 32.24 N ATOM 92 CE2 TRP A 7 18.028 -2.769 6.359 1.00 33.14 C ATOM 93 CE3 TRP A 7 19.107 -1.542 8.138 1.00 32.34 C ATOM 94 CZ2 TRP A 7 18.375 -3.991 6.930 1.00 3.41 C ATOM 95 CZ3 TRP A 7 19.451 -2.755 8.704 1.00 72.54 C ATOM 96 CH2 TRP A 7 19.086 -3.966 8.099 1.00 11.13 C ATOM 0 H TRP A 7 18.059 2.609 4.284 1.00 42.24 H new ATOM 0 HA TRP A 7 15.940 1.120 5.691 1.00 0.13 H new ATOM 0 HB2 TRP A 7 18.913 1.325 5.841 1.00 34.21 H new ATOM 0 HB3 TRP A 7 18.082 1.176 7.377 1.00 34.21 H new ATOM 0 HD1 TRP A 7 16.741 -0.633 4.243 1.00 45.42 H new ATOM 0 HE1 TRP A 7 16.944 -3.190 4.574 1.00 32.24 H new ATOM 0 HE3 TRP A 7 19.394 -0.614 8.610 1.00 32.34 H new ATOM 0 HZ2 TRP A 7 18.093 -4.925 6.467 1.00 3.41 H new ATOM 0 HZ3 TRP A 7 20.010 -2.770 9.628 1.00 72.54 H new ATOM 0 HH2 TRP A 7 19.372 -4.898 8.565 1.00 11.13 H new ATOM 107 N PRO A 8 15.808 2.640 7.788 1.00 54.43 N ATOM 108 CA PRO A 8 15.393 1.274 8.121 1.00 2.41 C ATOM 109 C PRO A 8 14.293 0.761 7.199 1.00 50.04 C ATOM 110 O PRO A 8 13.626 1.527 6.502 1.00 30.43 O ATOM 111 CB PRO A 8 14.873 1.402 9.555 1.00 73.40 C ATOM 112 CG PRO A 8 14.451 2.825 9.680 1.00 71.10 C ATOM 113 CD PRO A 8 15.392 3.614 8.812 1.00 71.52 C ATOM 0 HA PRO A 8 16.210 0.561 8.011 1.00 2.41 H new ATOM 0 HB2 PRO A 8 14.038 0.724 9.735 1.00 73.40 H new ATOM 0 HB3 PRO A 8 15.648 1.154 10.281 1.00 73.40 H new ATOM 0 HG2 PRO A 8 13.419 2.956 9.356 1.00 71.10 H new ATOM 0 HG3 PRO A 8 14.504 3.158 10.716 1.00 71.10 H new ATOM 0 HD2 PRO A 8 14.899 4.479 8.368 1.00 71.52 H new ATOM 0 HD3 PRO A 8 16.244 3.989 9.380 1.00 71.52 H new ATOM 121 N PRO A 9 14.097 -0.566 7.192 1.00 54.23 N ATOM 122 CA PRO A 9 13.077 -1.211 6.360 1.00 54.25 C ATOM 123 C PRO A 9 11.661 -0.905 6.837 1.00 71.15 C ATOM 124 O PRO A 9 11.020 -1.737 7.479 1.00 14.34 O ATOM 125 CB PRO A 9 13.383 -2.702 6.515 1.00 30.43 C ATOM 126 CG PRO A 9 14.073 -2.812 7.831 1.00 35.13 C ATOM 127 CD PRO A 9 14.855 -1.539 7.996 1.00 12.53 C ATOM 0 HA PRO A 9 13.111 -0.860 5.329 1.00 54.25 H new ATOM 0 HB2 PRO A 9 12.470 -3.298 6.495 1.00 30.43 H new ATOM 0 HB3 PRO A 9 14.016 -3.063 5.704 1.00 30.43 H new ATOM 0 HG2 PRO A 9 13.353 -2.935 8.640 1.00 35.13 H new ATOM 0 HG3 PRO A 9 14.731 -3.680 7.855 1.00 35.13 H new ATOM 0 HD2 PRO A 9 14.914 -1.237 9.042 1.00 12.53 H new ATOM 0 HD3 PRO A 9 15.878 -1.647 7.637 1.00 12.53 H new ATOM 135 N ILE A 10 11.180 0.292 6.518 1.00 74.44 N ATOM 136 CA ILE A 10 9.839 0.705 6.913 1.00 50.33 C ATOM 137 C ILE A 10 8.969 0.988 5.693 1.00 41.43 C ATOM 138 O ILE A 10 9.278 1.866 4.886 1.00 10.44 O ATOM 139 CB ILE A 10 9.877 1.960 7.804 1.00 0.45 C ATOM 140 CG1 ILE A 10 8.456 2.400 8.164 1.00 4.24 C ATOM 141 CG2 ILE A 10 10.624 3.085 7.104 1.00 42.40 C ATOM 142 CD1 ILE A 10 8.388 3.272 9.399 1.00 42.03 C ATOM 0 H ILE A 10 11.698 0.992 5.988 1.00 74.44 H new ATOM 0 HA ILE A 10 9.408 -0.121 7.480 1.00 50.33 H new ATOM 0 HB ILE A 10 10.407 1.717 8.725 1.00 0.45 H new ATOM 0 HG12 ILE A 10 8.028 2.943 7.321 1.00 4.24 H new ATOM 0 HG13 ILE A 10 7.839 1.515 8.319 1.00 4.24 H new ATOM 0 HG21 ILE A 10 10.642 3.965 7.747 1.00 42.40 H new ATOM 0 HG22 ILE A 10 11.646 2.768 6.894 1.00 42.40 H new ATOM 0 HG23 ILE A 10 10.120 3.329 6.169 1.00 42.40 H new ATOM 0 HD11 ILE A 10 7.351 3.546 9.594 1.00 42.03 H new ATOM 0 HD12 ILE A 10 8.786 2.724 10.253 1.00 42.03 H new ATOM 0 HD13 ILE A 10 8.978 4.175 9.240 1.00 42.03 H new ATOM 154 N CYS A 11 7.879 0.240 5.564 1.00 55.20 N ATOM 155 CA CYS A 11 6.962 0.410 4.443 1.00 14.54 C ATOM 156 C CYS A 11 5.511 0.323 4.909 1.00 21.04 C ATOM 157 O CYS A 11 5.181 -0.456 5.804 1.00 10.53 O ATOM 158 CB CYS A 11 7.230 -0.649 3.373 1.00 55.25 C ATOM 159 SG CYS A 11 8.989 -0.846 2.946 1.00 44.15 S ATOM 0 H CYS A 11 7.609 -0.491 6.222 1.00 55.20 H new ATOM 0 HA CYS A 11 7.129 1.399 4.016 1.00 14.54 H new ATOM 0 HB2 CYS A 11 6.842 -1.607 3.720 1.00 55.25 H new ATOM 0 HB3 CYS A 11 6.675 -0.388 2.472 1.00 55.25 H new ATOM 164 N PHE A 12 4.649 1.127 4.296 1.00 71.11 N ATOM 165 CA PHE A 12 3.234 1.141 4.648 1.00 52.43 C ATOM 166 C PHE A 12 2.500 -0.030 4.000 1.00 4.42 C ATOM 167 O PHE A 12 2.973 -0.636 3.038 1.00 1.53 O ATOM 168 CB PHE A 12 2.592 2.462 4.215 1.00 24.51 C ATOM 169 CG PHE A 12 2.700 3.547 5.248 1.00 43.15 C ATOM 170 CD1 PHE A 12 3.238 4.782 4.920 1.00 35.44 C ATOM 171 CD2 PHE A 12 2.265 3.333 6.545 1.00 31.33 C ATOM 172 CE1 PHE A 12 3.338 5.783 5.868 1.00 31.10 C ATOM 173 CE2 PHE A 12 2.362 4.330 7.497 1.00 43.20 C ATOM 174 CZ PHE A 12 2.901 5.556 7.158 1.00 14.33 C ATOM 0 H PHE A 12 4.905 1.777 3.553 1.00 71.11 H new ATOM 0 HA PHE A 12 3.154 1.043 5.731 1.00 52.43 H new ATOM 0 HB2 PHE A 12 3.064 2.801 3.293 1.00 24.51 H new ATOM 0 HB3 PHE A 12 1.540 2.289 3.990 1.00 24.51 H new ATOM 0 HD1 PHE A 12 3.583 4.964 3.913 1.00 35.44 H new ATOM 0 HD2 PHE A 12 1.845 2.376 6.816 1.00 31.33 H new ATOM 0 HE1 PHE A 12 3.757 6.741 5.600 1.00 31.10 H new ATOM 0 HE2 PHE A 12 2.017 4.151 8.505 1.00 43.20 H new ATOM 0 HZ PHE A 12 2.980 6.336 7.901 1.00 14.33 H new ATOM 184 N PRO A 13 1.317 -0.357 4.540 1.00 71.02 N ATOM 185 CA PRO A 13 0.492 -1.457 4.031 1.00 23.23 C ATOM 186 C PRO A 13 -0.106 -1.149 2.663 1.00 12.22 C ATOM 187 O PRO A 13 -0.360 -2.054 1.868 1.00 53.41 O ATOM 188 CB PRO A 13 -0.613 -1.587 5.082 1.00 54.41 C ATOM 189 CG PRO A 13 -0.704 -0.236 5.705 1.00 62.50 C ATOM 190 CD PRO A 13 0.692 0.322 5.687 1.00 23.15 C ATOM 0 HA PRO A 13 1.072 -2.369 3.888 1.00 23.23 H new ATOM 0 HB2 PRO A 13 -1.560 -1.878 4.627 1.00 54.41 H new ATOM 0 HB3 PRO A 13 -0.368 -2.349 5.822 1.00 54.41 H new ATOM 0 HG2 PRO A 13 -1.388 0.405 5.149 1.00 62.50 H new ATOM 0 HG3 PRO A 13 -1.085 -0.301 6.724 1.00 62.50 H new ATOM 0 HD2 PRO A 13 0.690 1.405 5.561 1.00 23.15 H new ATOM 0 HD3 PRO A 13 1.221 0.110 6.616 1.00 23.15 H new ATOM 198 N ASP A 14 -0.329 0.133 2.395 1.00 5.24 N ATOM 199 CA ASP A 14 -0.896 0.561 1.122 1.00 40.11 C ATOM 200 C ASP A 14 -0.116 -0.032 -0.047 1.00 41.02 C ATOM 201 O ASP A 14 -0.669 -0.769 -0.865 1.00 42.20 O ATOM 202 CB ASP A 14 -0.898 2.088 1.028 1.00 74.44 C ATOM 203 CG ASP A 14 -0.853 2.579 -0.406 1.00 2.11 C ATOM 204 OD1 ASP A 14 0.261 2.836 -0.910 1.00 53.32 O ATOM 205 OD2 ASP A 14 -1.930 2.706 -1.024 1.00 33.22 O ATOM 0 H ASP A 14 -0.126 0.894 3.043 1.00 5.24 H new ATOM 0 HA ASP A 14 -1.923 0.200 1.070 1.00 40.11 H new ATOM 0 HB2 ASP A 14 -1.792 2.478 1.515 1.00 74.44 H new ATOM 0 HB3 ASP A 14 -0.040 2.484 1.572 1.00 74.44 H new TER 210 ASP A 14