USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.656 15.659 3.114 1.00 0.00 N ATOM 2 CA GLY A 1 7.232 15.666 2.689 1.00 0.00 C ATOM 3 C GLY A 1 6.912 14.678 1.556 1.00 0.00 C ATOM 4 O GLY A 1 6.561 13.526 1.819 1.00 0.00 O ATOM 0 H1 GLY A 1 8.793 16.349 3.880 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.912 14.710 3.454 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.260 15.913 2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.606 15.431 3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.965 16.672 2.366 1.00 0.00 H new ATOM 9 N CYS A 2 7.027 15.122 0.302 1.00 0.00 N ATOM 10 CA CYS A 2 6.850 14.250 -0.894 1.00 0.00 C ATOM 11 C CYS A 2 8.071 13.303 -1.180 1.00 0.00 C ATOM 12 O CYS A 2 7.943 12.084 -1.030 1.00 0.00 O ATOM 13 CB CYS A 2 6.464 15.205 -2.042 1.00 0.00 C ATOM 14 SG CYS A 2 6.330 14.293 -3.588 1.00 0.00 S ATOM 0 H CYS A 2 7.245 16.092 0.072 1.00 0.00 H new ATOM 0 HA CYS A 2 6.060 13.514 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.516 15.693 -1.816 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.213 15.991 -2.138 1.00 0.00 H new ATOM 19 N CYS A 3 9.247 13.842 -1.543 1.00 0.00 N ATOM 20 CA CYS A 3 10.538 13.110 -1.499 1.00 0.00 C ATOM 21 C CYS A 3 11.327 13.483 -0.195 1.00 0.00 C ATOM 22 O CYS A 3 11.300 12.710 0.768 1.00 0.00 O ATOM 23 CB CYS A 3 11.246 13.384 -2.851 1.00 0.00 C ATOM 24 SG CYS A 3 12.849 12.561 -2.905 1.00 0.00 S ATOM 0 H CYS A 3 9.336 14.801 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 3 10.431 12.029 -1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.622 13.032 -3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.377 14.457 -2.988 1.00 0.00 H new ATOM 29 N SER A 4 12.015 14.647 -0.143 1.00 0.00 N ATOM 30 CA SER A 4 12.992 15.009 0.937 1.00 0.00 C ATOM 31 C SER A 4 14.099 13.924 1.194 1.00 0.00 C ATOM 32 O SER A 4 14.009 13.092 2.101 1.00 0.00 O ATOM 33 CB SER A 4 12.255 15.507 2.201 1.00 0.00 C ATOM 34 OG SER A 4 13.174 15.921 3.216 1.00 0.00 O ATOM 0 H SER A 4 11.914 15.375 -0.851 1.00 0.00 H new ATOM 0 HA SER A 4 13.578 15.853 0.575 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.602 16.340 1.938 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.618 14.712 2.588 1.00 0.00 H new ATOM 0 HG SER A 4 12.676 16.232 4.001 1.00 0.00 H new ATOM 40 N ASP A 5 15.120 13.907 0.330 1.00 0.00 N ATOM 41 CA ASP A 5 16.042 12.752 0.151 1.00 0.00 C ATOM 42 C ASP A 5 17.513 13.232 -0.155 1.00 0.00 C ATOM 43 O ASP A 5 17.678 14.282 -0.788 1.00 0.00 O ATOM 44 CB ASP A 5 15.441 11.935 -1.030 1.00 0.00 C ATOM 45 CG ASP A 5 16.044 10.556 -1.270 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.127 10.370 -1.818 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.249 9.557 -0.812 1.00 0.00 O ATOM 0 H ASP A 5 15.342 14.697 -0.276 1.00 0.00 H new ATOM 0 HA ASP A 5 16.121 12.149 1.055 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.372 11.816 -0.855 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.551 12.521 -1.943 1.00 0.00 H new ATOM 53 N PRO A 6 18.606 12.477 0.166 1.00 0.00 N ATOM 54 CA PRO A 6 19.935 12.622 -0.517 1.00 0.00 C ATOM 55 C PRO A 6 20.002 12.940 -2.054 1.00 0.00 C ATOM 56 O PRO A 6 20.682 13.890 -2.447 1.00 0.00 O ATOM 57 CB PRO A 6 20.620 11.297 -0.129 1.00 0.00 C ATOM 58 CG PRO A 6 20.028 10.939 1.232 1.00 0.00 C ATOM 59 CD PRO A 6 18.567 11.360 1.136 1.00 0.00 C ATOM 0 HA PRO A 6 20.420 13.540 -0.186 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.421 10.518 -0.865 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.702 11.413 -0.072 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.121 9.872 1.437 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.540 11.464 2.038 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.934 10.544 0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.174 11.678 2.102 1.00 0.00 H new ATOM 67 N ARG A 7 19.248 12.224 -2.908 1.00 0.00 N ATOM 68 CA ARG A 7 19.065 12.607 -4.343 1.00 0.00 C ATOM 69 C ARG A 7 18.214 13.904 -4.624 1.00 0.00 C ATOM 70 O ARG A 7 18.558 14.669 -5.526 1.00 0.00 O ATOM 71 CB ARG A 7 18.602 11.352 -5.143 1.00 0.00 C ATOM 72 CG ARG A 7 17.081 11.054 -5.175 1.00 0.00 C ATOM 73 CD ARG A 7 16.735 9.686 -5.780 1.00 0.00 C ATOM 74 NE ARG A 7 15.264 9.580 -5.970 1.00 0.00 N ATOM 75 CZ ARG A 7 14.385 9.171 -5.065 1.00 0.00 C ATOM 76 NH1 ARG A 7 14.690 8.771 -3.871 1.00 0.00 N ATOM 77 NH2 ARG A 7 13.148 9.176 -5.401 1.00 0.00 N ATOM 0 H ARG A 7 18.750 11.375 -2.641 1.00 0.00 H new ATOM 0 HA ARG A 7 20.039 12.932 -4.708 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.947 11.461 -6.171 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.108 10.481 -4.728 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.688 11.102 -4.159 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.579 11.833 -5.748 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.245 9.561 -6.735 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.085 8.889 -5.125 1.00 0.00 H new ATOM 0 HE ARG A 7 14.896 9.847 -6.883 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.665 8.756 -3.572 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.955 8.471 -3.230 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.874 9.486 -6.333 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.438 8.869 -4.736 1.00 0.00 H new ATOM 90 N CYS A 8 17.114 14.146 -3.881 1.00 0.00 N ATOM 91 CA CYS A 8 16.186 15.279 -4.129 1.00 0.00 C ATOM 92 C CYS A 8 16.725 16.662 -3.619 1.00 0.00 C ATOM 93 O CYS A 8 16.555 17.034 -2.454 1.00 0.00 O ATOM 94 CB CYS A 8 14.837 14.903 -3.468 1.00 0.00 C ATOM 95 SG CYS A 8 14.063 13.456 -4.230 1.00 0.00 S ATOM 0 H CYS A 8 16.840 13.563 -3.090 1.00 0.00 H new ATOM 0 HA CYS A 8 16.073 15.424 -5.203 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.999 14.707 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.156 15.751 -3.535 1.00 0.00 H new ATOM 100 N ALA A 9 17.354 17.437 -4.512 1.00 0.00 N ATOM 101 CA ALA A 9 17.679 18.868 -4.269 1.00 0.00 C ATOM 102 C ALA A 9 16.475 19.831 -4.537 1.00 0.00 C ATOM 103 O ALA A 9 16.019 20.510 -3.614 1.00 0.00 O ATOM 104 CB ALA A 9 18.919 19.178 -5.124 1.00 0.00 C ATOM 0 H ALA A 9 17.656 17.100 -5.426 1.00 0.00 H new ATOM 0 HA ALA A 9 17.894 19.040 -3.214 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.205 20.221 -4.985 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.742 18.532 -4.819 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.690 19.001 -6.175 1.00 0.00 H new ATOM 110 N TRP A 10 15.933 19.867 -5.766 1.00 0.00 N ATOM 111 CA TRP A 10 14.588 20.445 -6.030 1.00 0.00 C ATOM 112 C TRP A 10 13.810 19.501 -7.003 1.00 0.00 C ATOM 113 O TRP A 10 13.829 19.677 -8.225 1.00 0.00 O ATOM 114 CB TRP A 10 14.749 21.909 -6.525 1.00 0.00 C ATOM 115 CG TRP A 10 13.467 22.723 -6.359 1.00 0.00 C ATOM 116 CD1 TRP A 10 12.426 22.848 -7.299 1.00 0.00 C ATOM 117 CD2 TRP A 10 13.084 23.480 -5.270 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.380 23.654 -6.810 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.835 24.072 -5.571 1.00 0.00 C ATOM 120 CE3 TRP A 10 13.720 23.730 -4.025 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.227 24.948 -4.649 1.00 0.00 C ATOM 122 CZ3 TRP A 10 13.092 24.594 -3.125 1.00 0.00 C ATOM 123 CH2 TRP A 10 11.870 25.204 -3.437 1.00 0.00 C ATOM 0 H TRP A 10 16.399 19.505 -6.598 1.00 0.00 H new ATOM 0 HA TRP A 10 13.983 20.505 -5.125 1.00 0.00 H new ATOM 0 HB2 TRP A 10 15.556 22.390 -5.972 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.040 21.905 -7.575 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.429 22.383 -8.274 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.494 23.878 -7.263 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.664 23.265 -3.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.279 25.413 -4.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.557 24.795 -2.171 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.419 25.883 -2.729 1.00 0.00 H new ATOM 134 N ARG A 11 13.181 18.457 -6.451 1.00 0.00 N ATOM 135 CA ARG A 11 12.555 17.352 -7.228 1.00 0.00 C ATOM 136 C ARG A 11 11.068 17.153 -6.800 1.00 0.00 C ATOM 137 O ARG A 11 10.180 17.434 -7.610 1.00 0.00 O ATOM 138 CB ARG A 11 13.494 16.124 -7.089 1.00 0.00 C ATOM 139 CG ARG A 11 13.081 14.857 -7.868 1.00 0.00 C ATOM 140 CD ARG A 11 14.203 13.807 -7.853 1.00 0.00 C ATOM 141 NE ARG A 11 13.693 12.527 -8.405 1.00 0.00 N ATOM 142 CZ ARG A 11 14.449 11.525 -8.844 1.00 0.00 C ATOM 143 NH1 ARG A 11 15.746 11.543 -8.880 1.00 0.00 N ATOM 144 NH2 ARG A 11 13.852 10.483 -9.300 1.00 0.00 N ATOM 0 H ARG A 11 13.085 18.343 -5.442 1.00 0.00 H new ATOM 0 HA ARG A 11 12.468 17.564 -8.294 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.492 16.417 -7.416 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.568 15.867 -6.032 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.178 14.434 -7.428 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.840 15.122 -8.898 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.051 14.157 -8.442 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.562 13.658 -6.835 1.00 0.00 H new ATOM 0 HE ARG A 11 12.681 12.406 -8.451 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.254 12.367 -8.557 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.258 10.734 -9.231 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.833 10.445 -9.316 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.397 9.693 -9.646 1.00 0.00 H new ATOM 157 N CYS A 12 10.768 16.711 -5.560 1.00 0.00 N ATOM 158 CA CYS A 12 9.382 16.724 -5.025 1.00 0.00 C ATOM 159 C CYS A 12 9.389 17.185 -3.543 1.00 0.00 C ATOM 160 O CYS A 12 9.822 16.518 -2.605 1.00 0.00 O ATOM 161 CB CYS A 12 8.727 15.349 -5.274 1.00 0.00 C ATOM 162 SG CYS A 12 6.939 15.475 -5.079 1.00 0.00 S ATOM 163 OXT CYS A 12 8.882 18.442 -3.384 1.00 0.00 O ATOM 0 H CYS A 12 11.461 16.341 -4.910 1.00 0.00 H new ATOM 0 HA CYS A 12 8.762 17.452 -5.549 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.968 14.998 -6.277 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.127 14.614 -4.575 1.00 0.00 H new TER 169 CYS A 12