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= -0.162 (180deg=-0.162) USER MOD Single : A 4 THR OG1 : rot -48:sc= 1.45 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.852 0.869 -0.109 1.00 23.44 N ATOM 2 CA GLY A 1 1.573 0.990 -1.363 1.00 15.13 C ATOM 3 C GLY A 1 3.017 1.404 -1.164 1.00 22.41 C ATOM 4 O GLY A 1 3.936 0.660 -1.509 1.00 53.22 O ATOM 0 H2 GLY A 1 -0.130 0.584 -0.299 1.00 23.44 H new ATOM 0 HA2 GLY A 1 1.541 0.037 -1.890 1.00 15.13 H new ATOM 0 HA3 GLY A 1 1.073 1.722 -1.997 1.00 15.13 H new ATOM 8 N ARG A 2 3.219 2.593 -0.607 1.00 43.43 N ATOM 9 CA ARG A 2 4.563 3.106 -0.366 1.00 32.30 C ATOM 10 C ARG A 2 5.405 2.085 0.394 1.00 3.51 C ATOM 11 O ARG A 2 4.875 1.240 1.115 1.00 73.43 O ATOM 12 CB ARG A 2 4.498 4.417 0.420 1.00 62.41 C ATOM 13 CG ARG A 2 5.856 5.066 0.633 1.00 14.32 C ATOM 14 CD ARG A 2 5.720 6.456 1.236 1.00 74.21 C ATOM 15 NE ARG A 2 5.049 7.383 0.328 1.00 35.25 N ATOM 16 CZ ARG A 2 4.554 8.556 0.709 1.00 25.42 C ATOM 17 NH1 ARG A 2 4.656 8.943 1.973 1.00 22.21 N ATOM 18 NH2 ARG A 2 3.958 9.344 -0.176 1.00 15.15 N ATOM 0 H ARG A 2 2.470 3.220 -0.314 1.00 43.43 H new ATOM 0 HA ARG A 2 5.033 3.293 -1.331 1.00 32.30 H new ATOM 0 HB2 ARG A 2 3.849 5.116 -0.108 1.00 62.41 H new ATOM 0 HB3 ARG A 2 4.039 4.227 1.390 1.00 62.41 H new ATOM 0 HG2 ARG A 2 6.460 4.441 1.290 1.00 14.32 H new ATOM 0 HG3 ARG A 2 6.383 5.131 -0.319 1.00 14.32 H new ATOM 0 HD2 ARG A 2 5.160 6.393 2.169 1.00 74.21 H new ATOM 0 HD3 ARG A 2 6.709 6.842 1.483 1.00 74.21 H new ATOM 0 HE ARG A 2 4.955 7.115 -0.652 1.00 35.25 H new ATOM 0 HH11 ARG A 2 5.115 8.340 2.656 1.00 22.21 H new ATOM 0 HH12 ARG A 2 4.275 9.844 2.263 1.00 22.21 H new ATOM 0 HH21 ARG A 2 3.879 9.050 -1.149 1.00 15.15 H new ATOM 0 HH22 ARG A 2 3.578 10.244 0.117 1.00 15.15 H new ATOM 32 N CYS A 3 6.721 2.171 0.228 1.00 71.12 N ATOM 33 CA CYS A 3 7.638 1.256 0.896 1.00 33.45 C ATOM 34 C CYS A 3 9.054 1.823 0.917 1.00 62.23 C ATOM 35 O CYS A 3 9.529 2.376 -0.076 1.00 74.54 O ATOM 36 CB CYS A 3 7.632 -0.106 0.199 1.00 54.14 C ATOM 37 SG CYS A 3 8.090 -1.498 1.280 1.00 30.04 S ATOM 0 H CYS A 3 7.176 2.866 -0.364 1.00 71.12 H new ATOM 0 HA CYS A 3 7.301 1.131 1.925 1.00 33.45 H new ATOM 0 HB2 CYS A 3 6.638 -0.289 -0.209 1.00 54.14 H new ATOM 0 HB3 CYS A 3 8.321 -0.073 -0.645 1.00 54.14 H new ATOM 42 N THR A 4 9.726 1.682 2.055 1.00 20.02 N ATOM 43 CA THR A 4 11.087 2.180 2.206 1.00 2.31 C ATOM 44 C THR A 4 12.097 1.215 1.596 1.00 51.23 C ATOM 45 O THR A 4 12.218 0.071 2.033 1.00 13.31 O ATOM 46 CB THR A 4 11.442 2.407 3.688 1.00 74.30 C ATOM 47 OG1 THR A 4 11.587 1.148 4.355 1.00 63.23 O ATOM 48 CG2 THR A 4 10.368 3.232 4.381 1.00 1.11 C ATOM 0 H THR A 4 9.349 1.227 2.886 1.00 20.02 H new ATOM 0 HA THR A 4 11.134 3.133 1.679 1.00 2.31 H new ATOM 0 HB THR A 4 12.384 2.953 3.734 1.00 74.30 H new ATOM 0 HG1 THR A 4 10.822 0.575 4.141 1.00 63.23 H new ATOM 0 HG21 THR A 4 10.640 3.379 5.426 1.00 1.11 H new ATOM 0 HG22 THR A 4 10.279 4.201 3.889 1.00 1.11 H new ATOM 0 HG23 THR A 4 9.414 2.708 4.325 1.00 1.11 H new ATOM 56 N GLN A 5 12.820 1.684 0.584 1.00 50.21 N ATOM 57 CA GLN A 5 13.820 0.861 -0.086 1.00 73.11 C ATOM 58 C GLN A 5 15.058 0.690 0.787 1.00 22.13 C ATOM 59 O GLN A 5 15.673 -0.376 0.807 1.00 10.15 O ATOM 60 CB GLN A 5 14.209 1.485 -1.427 1.00 62.14 C ATOM 61 CG GLN A 5 14.698 2.920 -1.312 1.00 23.43 C ATOM 62 CD GLN A 5 15.148 3.492 -2.642 1.00 31.24 C ATOM 63 OE1 GLN A 5 14.343 3.676 -3.555 1.00 50.41 O ATOM 64 NE2 GLN A 5 16.440 3.777 -2.758 1.00 33.54 N ATOM 0 H GLN A 5 12.732 2.629 0.210 1.00 50.21 H new ATOM 0 HA GLN A 5 13.385 -0.122 -0.264 1.00 73.11 H new ATOM 0 HB2 GLN A 5 14.990 0.880 -1.887 1.00 62.14 H new ATOM 0 HB3 GLN A 5 13.348 1.456 -2.095 1.00 62.14 H new ATOM 0 HG2 GLN A 5 13.899 3.540 -0.906 1.00 23.43 H new ATOM 0 HG3 GLN A 5 15.526 2.962 -0.604 1.00 23.43 H new ATOM 0 HE21 GLN A 5 17.072 3.608 -1.975 1.00 33.54 H new ATOM 0 HE22 GLN A 5 16.800 4.165 -3.630 1.00 33.54 H new ATOM 73 N ALA A 6 15.419 1.747 1.508 1.00 52.05 N ATOM 74 CA ALA A 6 16.583 1.713 2.384 1.00 11.01 C ATOM 75 C ALA A 6 16.182 1.380 3.817 1.00 15.11 C ATOM 76 O ALA A 6 15.136 1.818 4.296 1.00 13.32 O ATOM 77 CB ALA A 6 17.319 3.044 2.336 1.00 60.23 C ATOM 0 H ALA A 6 14.921 2.637 1.502 1.00 52.05 H new ATOM 0 HA ALA A 6 17.251 0.928 2.029 1.00 11.01 H new ATOM 0 HB1 ALA A 6 18.186 3.004 2.995 1.00 60.23 H new ATOM 0 HB2 ALA A 6 17.647 3.242 1.316 1.00 60.23 H new ATOM 0 HB3 ALA A 6 16.651 3.841 2.663 1.00 60.23 H new ATOM 83 N TRP A 7 17.018 0.603 4.495 1.00 2.12 N ATOM 84 CA TRP A 7 16.749 0.211 5.874 1.00 22.01 C ATOM 85 C TRP A 7 16.439 1.430 6.736 1.00 71.21 C ATOM 86 O TRP A 7 16.834 2.554 6.428 1.00 53.54 O ATOM 87 CB TRP A 7 17.945 -0.547 6.453 1.00 70.22 C ATOM 88 CG TRP A 7 19.251 0.158 6.248 1.00 3.51 C ATOM 89 CD1 TRP A 7 20.095 0.028 5.183 1.00 64.45 C ATOM 90 CD2 TRP A 7 19.863 1.103 7.133 1.00 11.03 C ATOM 91 NE1 TRP A 7 21.195 0.834 5.352 1.00 30.10 N ATOM 92 CE2 TRP A 7 21.076 1.505 6.540 1.00 30.44 C ATOM 93 CE3 TRP A 7 19.503 1.650 8.368 1.00 42.22 C ATOM 94 CZ2 TRP A 7 21.929 2.426 7.142 1.00 51.21 C ATOM 95 CZ3 TRP A 7 20.351 2.564 8.964 1.00 50.44 C ATOM 96 CH2 TRP A 7 21.552 2.946 8.350 1.00 32.34 C ATOM 0 H TRP A 7 17.888 0.232 4.113 1.00 2.12 H new ATOM 0 HA TRP A 7 15.877 -0.443 5.876 1.00 22.01 H new ATOM 0 HB2 TRP A 7 17.787 -0.700 7.521 1.00 70.22 H new ATOM 0 HB3 TRP A 7 17.997 -1.534 5.994 1.00 70.22 H new ATOM 0 HD1 TRP A 7 19.923 -0.614 4.332 1.00 64.45 H new ATOM 0 HE1 TRP A 7 21.974 0.919 4.699 1.00 30.10 H new ATOM 0 HE3 TRP A 7 18.579 1.363 8.848 1.00 42.22 H new ATOM 0 HZ2 TRP A 7 22.856 2.720 6.672 1.00 51.21 H new ATOM 0 HZ3 TRP A 7 20.084 2.991 9.919 1.00 50.44 H new ATOM 0 HH2 TRP A 7 22.192 3.665 8.840 1.00 32.34 H new ATOM 107 N PRO A 8 15.715 1.205 7.843 1.00 62.24 N ATOM 108 CA PRO A 8 15.239 -0.130 8.219 1.00 3.55 C ATOM 109 C PRO A 8 14.149 -0.642 7.284 1.00 3.22 C ATOM 110 O PRO A 8 13.588 0.102 6.480 1.00 53.30 O ATOM 111 CB PRO A 8 14.680 0.078 9.629 1.00 1.41 C ATOM 112 CG PRO A 8 14.309 1.520 9.681 1.00 52.25 C ATOM 113 CD PRO A 8 15.305 2.236 8.811 1.00 63.31 C ATOM 0 HA PRO A 8 16.032 -0.876 8.165 1.00 3.55 H new ATOM 0 HB2 PRO A 8 13.815 -0.560 9.810 1.00 1.41 H new ATOM 0 HB3 PRO A 8 15.422 -0.168 10.389 1.00 1.41 H new ATOM 0 HG2 PRO A 8 13.293 1.675 9.319 1.00 52.25 H new ATOM 0 HG3 PRO A 8 14.344 1.895 10.704 1.00 52.25 H new ATOM 0 HD2 PRO A 8 14.859 3.098 8.315 1.00 63.31 H new ATOM 0 HD3 PRO A 8 16.152 2.604 9.389 1.00 63.31 H new ATOM 121 N PRO A 9 13.841 -1.943 7.390 1.00 10.11 N ATOM 122 CA PRO A 9 12.815 -2.583 6.562 1.00 71.12 C ATOM 123 C PRO A 9 11.407 -2.120 6.921 1.00 3.33 C ATOM 124 O PRO A 9 10.713 -2.765 7.707 1.00 22.23 O ATOM 125 CB PRO A 9 12.984 -4.072 6.875 1.00 1.22 C ATOM 126 CG PRO A 9 13.592 -4.106 8.235 1.00 35.01 C ATOM 127 CD PRO A 9 14.470 -2.889 8.327 1.00 51.01 C ATOM 0 HA PRO A 9 12.934 -2.339 5.506 1.00 71.12 H new ATOM 0 HB2 PRO A 9 12.026 -4.592 6.856 1.00 1.22 H new ATOM 0 HB3 PRO A 9 13.626 -4.560 6.142 1.00 1.22 H new ATOM 0 HG2 PRO A 9 12.823 -4.091 9.007 1.00 35.01 H new ATOM 0 HG3 PRO A 9 14.172 -5.017 8.380 1.00 35.01 H new ATOM 0 HD2 PRO A 9 14.499 -2.490 9.341 1.00 51.01 H new ATOM 0 HD3 PRO A 9 15.498 -3.113 8.042 1.00 51.01 H new ATOM 135 N ILE A 10 10.992 -0.999 6.341 1.00 3.32 N ATOM 136 CA ILE A 10 9.667 -0.451 6.600 1.00 53.30 C ATOM 137 C ILE A 10 8.826 -0.420 5.328 1.00 64.42 C ATOM 138 O ILE A 10 9.348 -0.220 4.231 1.00 42.54 O ATOM 139 CB ILE A 10 9.750 0.973 7.181 1.00 14.20 C ATOM 140 CG1 ILE A 10 10.645 0.990 8.422 1.00 70.13 C ATOM 141 CG2 ILE A 10 8.359 1.490 7.518 1.00 72.31 C ATOM 142 CD1 ILE A 10 10.790 2.361 9.044 1.00 51.02 C ATOM 0 H ILE A 10 11.554 -0.453 5.689 1.00 3.32 H new ATOM 0 HA ILE A 10 9.193 -1.106 7.331 1.00 53.30 H new ATOM 0 HB ILE A 10 10.189 1.630 6.430 1.00 14.20 H new ATOM 0 HG12 ILE A 10 10.236 0.305 9.164 1.00 70.13 H new ATOM 0 HG13 ILE A 10 11.633 0.616 8.153 1.00 70.13 H new ATOM 0 HG21 ILE A 10 8.435 2.497 7.928 1.00 72.31 H new ATOM 0 HG22 ILE A 10 7.750 1.510 6.614 1.00 72.31 H new ATOM 0 HG23 ILE A 10 7.895 0.833 8.254 1.00 72.31 H new ATOM 0 HD11 ILE A 10 11.438 2.297 9.918 1.00 51.02 H new ATOM 0 HD12 ILE A 10 11.228 3.046 8.318 1.00 51.02 H new ATOM 0 HD13 ILE A 10 9.809 2.730 9.345 1.00 51.02 H new ATOM 154 N CYS A 11 7.522 -0.619 5.482 1.00 33.42 N ATOM 155 CA CYS A 11 6.607 -0.614 4.347 1.00 42.22 C ATOM 156 C CYS A 11 5.231 -0.100 4.760 1.00 51.25 C ATOM 157 O CYS A 11 4.693 -0.496 5.793 1.00 35.34 O ATOM 158 CB CYS A 11 6.483 -2.020 3.758 1.00 30.53 C ATOM 159 SG CYS A 11 6.182 -2.051 1.962 1.00 52.11 S ATOM 0 H CYS A 11 7.074 -0.786 6.383 1.00 33.42 H new ATOM 0 HA CYS A 11 7.013 0.055 3.588 1.00 42.22 H new ATOM 0 HB2 CYS A 11 7.397 -2.574 3.972 1.00 30.53 H new ATOM 0 HB3 CYS A 11 5.669 -2.542 4.261 1.00 30.53 H new ATOM 164 N PHE A 12 4.667 0.785 3.944 1.00 31.00 N ATOM 165 CA PHE A 12 3.354 1.354 4.224 1.00 52.21 C ATOM 166 C PHE A 12 2.245 0.381 3.835 1.00 30.44 C ATOM 167 O PHE A 12 2.445 -0.547 3.051 1.00 42.11 O ATOM 168 CB PHE A 12 3.176 2.674 3.471 1.00 12.31 C ATOM 169 CG PHE A 12 3.680 3.869 4.229 1.00 51.22 C ATOM 170 CD1 PHE A 12 2.825 4.908 4.559 1.00 52.24 C ATOM 171 CD2 PHE A 12 5.009 3.954 4.611 1.00 61.52 C ATOM 172 CE1 PHE A 12 3.285 6.009 5.256 1.00 3.11 C ATOM 173 CE2 PHE A 12 5.475 5.052 5.309 1.00 62.52 C ATOM 174 CZ PHE A 12 4.613 6.081 5.631 1.00 54.22 C ATOM 0 H PHE A 12 5.099 1.123 3.084 1.00 31.00 H new ATOM 0 HA PHE A 12 3.289 1.543 5.296 1.00 52.21 H new ATOM 0 HB2 PHE A 12 3.699 2.612 2.517 1.00 12.31 H new ATOM 0 HB3 PHE A 12 2.119 2.815 3.247 1.00 12.31 H new ATOM 0 HD1 PHE A 12 1.786 4.857 4.268 1.00 52.24 H new ATOM 0 HD2 PHE A 12 5.689 3.153 4.360 1.00 61.52 H new ATOM 0 HE1 PHE A 12 2.608 6.812 5.507 1.00 3.11 H new ATOM 0 HE2 PHE A 12 6.513 5.105 5.602 1.00 62.52 H new ATOM 0 HZ PHE A 12 4.976 6.941 6.175 1.00 54.22 H new ATOM 184 N PRO A 13 1.046 0.595 4.398 1.00 43.13 N ATOM 185 CA PRO A 13 -0.119 -0.252 4.126 1.00 63.23 C ATOM 186 C PRO A 13 -0.644 -0.076 2.705 1.00 33.52 C ATOM 187 O PRO A 13 -0.925 -1.054 2.011 1.00 24.14 O ATOM 188 CB PRO A 13 -1.155 0.232 5.143 1.00 2.11 C ATOM 189 CG PRO A 13 -0.764 1.638 5.441 1.00 11.44 C ATOM 190 CD PRO A 13 0.736 1.682 5.342 1.00 74.42 C ATOM 0 HA PRO A 13 0.119 -1.312 4.212 1.00 63.23 H new ATOM 0 HB2 PRO A 13 -2.165 0.180 4.735 1.00 2.11 H new ATOM 0 HB3 PRO A 13 -1.143 -0.382 6.044 1.00 2.11 H new ATOM 0 HG2 PRO A 13 -1.222 2.329 4.733 1.00 11.44 H new ATOM 0 HG3 PRO A 13 -1.098 1.933 6.436 1.00 11.44 H new ATOM 0 HD2 PRO A 13 1.087 2.646 4.974 1.00 74.42 H new ATOM 0 HD3 PRO A 13 1.208 1.520 6.311 1.00 74.42 H new ATOM 198 N ASP A 14 -0.775 1.175 2.278 1.00 33.35 N ATOM 199 CA ASP A 14 -1.266 1.478 0.939 1.00 10.42 C ATOM 200 C ASP A 14 -0.477 0.709 -0.116 1.00 12.40 C ATOM 201 O ASP A 14 -1.018 -0.164 -0.796 1.00 13.05 O ATOM 202 CB ASP A 14 -1.174 2.981 0.668 1.00 75.11 C ATOM 203 CG ASP A 14 0.101 3.591 1.216 1.00 55.44 C ATOM 204 OD1 ASP A 14 1.005 3.898 0.411 1.00 42.41 O ATOM 205 OD2 ASP A 14 0.193 3.763 2.449 1.00 44.11 O ATOM 0 H ASP A 14 -0.548 1.996 2.840 1.00 33.35 H new ATOM 0 HA ASP A 14 -2.310 1.169 0.882 1.00 10.42 H new ATOM 0 HB2 ASP A 14 -1.225 3.157 -0.406 1.00 75.11 H new ATOM 0 HB3 ASP A 14 -2.034 3.481 1.114 1.00 75.11 H new TER 210 ASP A 14