USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 43:sc= 0.96 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00392 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -6.589 6.746 5.182 1.00 0.00 N ATOM 22 CA CYS A 2 -6.689 5.695 4.138 1.00 0.00 C ATOM 23 C CYS A 2 -7.925 4.769 4.360 1.00 0.00 C ATOM 24 O CYS A 2 -8.231 4.455 5.518 1.00 0.00 O ATOM 25 CB CYS A 2 -5.400 4.859 4.140 1.00 0.00 C ATOM 26 SG CYS A 2 -5.366 3.620 2.837 1.00 0.00 S ATOM 0 HA CYS A 2 -6.819 6.185 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.543 5.522 4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.295 4.366 5.106 1.00 0.00 H new ATOM 31 N PRO A 3 -8.633 4.269 3.305 1.00 0.00 N ATOM 32 CA PRO A 3 -9.747 3.295 3.460 1.00 0.00 C ATOM 33 C PRO A 3 -9.331 1.953 4.157 1.00 0.00 C ATOM 34 O PRO A 3 -8.249 1.457 3.832 1.00 0.00 O ATOM 35 CB PRO A 3 -10.210 3.062 2.005 1.00 0.00 C ATOM 36 CG PRO A 3 -9.670 4.244 1.195 1.00 0.00 C ATOM 37 CD PRO A 3 -8.366 4.617 1.898 1.00 0.00 C ATOM 0 HA PRO A 3 -10.527 3.679 4.117 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.826 2.117 1.620 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.297 3.012 1.945 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.497 3.968 0.155 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.372 5.078 1.191 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.519 4.059 1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.134 5.676 1.782 1.00 0.00 H new ATOM 45 N PRO A 4 -10.111 1.323 5.082 1.00 0.00 N ATOM 46 CA PRO A 4 -9.745 0.002 5.675 1.00 0.00 C ATOM 47 C PRO A 4 -9.677 -1.231 4.715 1.00 0.00 C ATOM 48 O PRO A 4 -8.931 -2.172 5.002 1.00 0.00 O ATOM 49 CB PRO A 4 -10.788 -0.153 6.796 1.00 0.00 C ATOM 50 CG PRO A 4 -12.005 0.651 6.330 1.00 0.00 C ATOM 51 CD PRO A 4 -11.418 1.825 5.545 1.00 0.00 C ATOM 0 HA PRO A 4 -8.707 0.007 6.008 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.045 -1.201 6.952 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.406 0.226 7.744 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.663 0.047 5.706 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.598 0.998 7.176 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.057 2.106 4.708 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.307 2.710 6.172 1.00 0.00 H new ATOM 59 N VAL A 5 -10.394 -1.204 3.572 1.00 0.00 N ATOM 60 CA VAL A 5 -10.194 -2.173 2.456 1.00 0.00 C ATOM 61 C VAL A 5 -8.853 -1.943 1.684 1.00 0.00 C ATOM 62 O VAL A 5 -8.175 -2.937 1.422 1.00 0.00 O ATOM 63 CB VAL A 5 -11.475 -2.301 1.580 1.00 0.00 C ATOM 64 CG1 VAL A 5 -11.337 -3.226 0.349 1.00 0.00 C ATOM 65 CG2 VAL A 5 -12.744 -2.737 2.356 1.00 0.00 C ATOM 0 H VAL A 5 -11.126 -0.517 3.390 1.00 0.00 H new ATOM 0 HA VAL A 5 -10.056 -3.166 2.884 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.595 -1.274 1.236 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.281 -3.249 -0.196 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.550 -2.848 -0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -11.083 -4.234 0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -13.587 -2.800 1.668 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.574 -3.712 2.813 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -12.964 -2.006 3.134 1.00 0.00 H new ATOM 75 N CYS A 6 -8.438 -0.694 1.374 1.00 0.00 N ATOM 76 CA CYS A 6 -7.049 -0.390 0.902 1.00 0.00 C ATOM 77 C CYS A 6 -5.845 -0.864 1.750 1.00 0.00 C ATOM 78 O CYS A 6 -4.776 -1.176 1.219 1.00 0.00 O ATOM 79 CB CYS A 6 -6.840 1.135 0.842 1.00 0.00 C ATOM 80 SG CYS A 6 -5.290 1.473 -0.031 1.00 0.00 S ATOM 0 H CYS A 6 -9.039 0.127 1.439 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.034 -0.939 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.675 1.611 0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.806 1.552 1.849 1.00 0.00 H new ATOM 85 N VAL A 7 -6.039 -0.871 3.069 1.00 0.00 N ATOM 86 CA VAL A 7 -5.057 -1.465 4.036 1.00 0.00 C ATOM 87 C VAL A 7 -4.688 -2.976 3.737 1.00 0.00 C ATOM 88 O VAL A 7 -3.537 -3.367 3.950 1.00 0.00 O ATOM 89 CB VAL A 7 -5.452 -1.092 5.509 1.00 0.00 C ATOM 90 CG1 VAL A 7 -4.577 -1.763 6.595 1.00 0.00 C ATOM 91 CG2 VAL A 7 -5.414 0.442 5.765 1.00 0.00 C ATOM 0 H VAL A 7 -6.866 -0.474 3.515 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.083 -1.001 3.884 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.470 -1.473 5.596 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.919 -1.451 7.582 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.658 -2.847 6.509 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.537 -1.465 6.460 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.695 0.646 6.798 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.407 0.816 5.583 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.113 0.940 5.094 1.00 0.00 H new ATOM 101 N ALA A 8 -5.612 -3.762 3.149 1.00 0.00 N ATOM 102 CA ALA A 8 -5.269 -4.944 2.309 1.00 0.00 C ATOM 103 C ALA A 8 -4.833 -4.603 0.838 1.00 0.00 C ATOM 104 O ALA A 8 -3.770 -5.065 0.417 1.00 0.00 O ATOM 105 CB ALA A 8 -6.466 -5.915 2.342 1.00 0.00 C ATOM 0 H ALA A 8 -6.616 -3.602 3.238 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.380 -5.408 2.737 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.241 -6.791 1.734 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.654 -6.226 3.370 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.350 -5.416 1.946 1.00 0.00 H new ATOM 111 N GLN A 9 -5.644 -3.843 0.062 1.00 0.00 N ATOM 112 CA GLN A 9 -5.475 -3.609 -1.389 1.00 0.00 C ATOM 113 C GLN A 9 -5.089 -2.157 -1.763 1.00 0.00 C ATOM 114 O GLN A 9 -5.971 -1.346 -2.072 1.00 0.00 O ATOM 115 CB GLN A 9 -6.729 -4.050 -2.198 1.00 0.00 C ATOM 116 CG GLN A 9 -8.139 -3.616 -1.731 1.00 0.00 C ATOM 117 CD GLN A 9 -9.221 -3.837 -2.800 1.00 0.00 C ATOM 118 OE1 GLN A 9 -9.427 -2.998 -3.676 1.00 0.00 O ATOM 119 NE2 GLN A 9 -9.930 -4.956 -2.756 1.00 0.00 N ATOM 0 H GLN A 9 -6.459 -3.362 0.443 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.628 -4.236 -1.666 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.600 -3.690 -3.219 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.722 -5.139 -2.240 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.405 -4.172 -0.832 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.116 -2.561 -1.458 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.751 -5.645 -2.025 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.655 -5.128 -3.453 1.00 0.00 H new ATOM 128 N CYS A 10 -3.786 -1.815 -1.815 1.00 0.00 N ATOM 129 CA CYS A 10 -3.373 -0.410 -2.084 1.00 0.00 C ATOM 130 C CYS A 10 -3.202 -0.112 -3.596 1.00 0.00 C ATOM 131 O CYS A 10 -2.185 -0.381 -4.239 1.00 0.00 O ATOM 132 CB CYS A 10 -2.157 -0.010 -1.224 1.00 0.00 C ATOM 133 SG CYS A 10 -2.264 1.746 -0.842 1.00 0.00 S ATOM 0 H CYS A 10 -3.014 -2.468 -1.679 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.192 0.238 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.137 -0.595 -0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.231 -0.224 -1.758 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.486 2.045 -0.514 1.00 0.00 H new ATOM 138 N VAL A 11 -4.305 0.444 -4.099 1.00 0.00 N ATOM 139 CA VAL A 11 -4.622 0.592 -5.527 1.00 0.00 C ATOM 140 C VAL A 11 -4.636 2.101 -5.964 1.00 0.00 C ATOM 141 O VAL A 11 -4.593 2.992 -5.108 1.00 0.00 O ATOM 142 CB VAL A 11 -5.958 -0.177 -5.805 1.00 0.00 C ATOM 143 CG1 VAL A 11 -5.829 -1.690 -5.532 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.204 0.360 -5.057 1.00 0.00 C ATOM 0 H VAL A 11 -5.037 0.822 -3.498 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.844 0.148 -6.148 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.126 0.004 -6.867 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.781 -2.180 -5.739 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.057 -2.111 -6.176 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.558 -1.850 -4.488 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.074 -0.242 -5.320 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.035 0.304 -3.982 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.381 1.397 -5.343 1.00 0.00 H new ATOM 154 N PRO A 12 -4.723 2.436 -7.281 1.00 0.00 N ATOM 155 CA PRO A 12 -4.869 3.841 -7.757 1.00 0.00 C ATOM 156 C PRO A 12 -6.115 4.688 -7.380 1.00 0.00 C ATOM 157 O PRO A 12 -5.990 5.910 -7.249 1.00 0.00 O ATOM 158 CB PRO A 12 -4.699 3.716 -9.285 1.00 0.00 C ATOM 159 CG PRO A 12 -3.978 2.389 -9.522 1.00 0.00 C ATOM 160 CD PRO A 12 -4.414 1.489 -8.365 1.00 0.00 C ATOM 0 HA PRO A 12 -4.129 4.437 -7.223 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.666 3.730 -9.788 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.121 4.550 -9.683 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.254 1.956 -10.484 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.896 2.524 -9.531 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.284 0.888 -8.631 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.623 0.796 -8.077 1.00 0.00 H new ATOM 168 N THR A 13 -7.275 4.054 -7.146 1.00 0.00 N ATOM 169 CA THR A 13 -8.394 4.686 -6.376 1.00 0.00 C ATOM 170 C THR A 13 -8.088 4.999 -4.867 1.00 0.00 C ATOM 171 O THR A 13 -8.734 5.879 -4.290 1.00 0.00 O ATOM 172 CB THR A 13 -9.712 3.867 -6.499 1.00 0.00 C ATOM 173 OG1 THR A 13 -9.569 2.564 -5.937 1.00 0.00 O ATOM 174 CG2 THR A 13 -10.245 3.723 -7.934 1.00 0.00 C ATOM 0 H THR A 13 -7.476 3.108 -7.471 1.00 0.00 H new ATOM 0 HA THR A 13 -8.517 5.658 -6.853 1.00 0.00 H new ATOM 0 HB THR A 13 -10.442 4.452 -5.939 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.413 2.074 -6.027 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.165 3.138 -7.924 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.448 4.711 -8.348 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.501 3.218 -8.550 1.00 0.00 H new ATOM 182 N CYS A 14 -7.113 4.299 -4.253 1.00 0.00 N ATOM 183 CA CYS A 14 -6.634 4.582 -2.877 1.00 0.00 C ATOM 184 C CYS A 14 -5.537 5.683 -2.831 1.00 0.00 C ATOM 185 O CYS A 14 -4.751 5.802 -3.779 1.00 0.00 O ATOM 186 CB CYS A 14 -6.314 3.268 -2.169 1.00 0.00 C ATOM 187 SG CYS A 14 -5.182 3.302 -0.797 1.00 0.00 S ATOM 0 H CYS A 14 -6.631 3.517 -4.696 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.431 5.044 -2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.254 2.844 -1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.914 2.579 -2.913 1.00 0.00 H new ATOM 192 N PRO A 15 -5.488 6.534 -1.763 1.00 0.00 N ATOM 193 CA PRO A 15 -4.712 7.797 -1.769 1.00 0.00 C ATOM 194 C PRO A 15 -3.169 7.630 -1.813 1.00 0.00 C ATOM 195 O PRO A 15 -2.636 6.544 -1.573 1.00 0.00 O ATOM 196 CB PRO A 15 -5.237 8.518 -0.511 1.00 0.00 C ATOM 197 CG PRO A 15 -5.914 7.472 0.384 1.00 0.00 C ATOM 198 CD PRO A 15 -6.335 6.359 -0.567 1.00 0.00 C ATOM 0 HA PRO A 15 -4.862 8.367 -2.686 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.418 9.003 0.021 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.945 9.300 -0.787 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.229 7.102 1.147 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.774 7.894 0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.184 5.378 -0.117 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.393 6.435 -0.819 1.00 0.00 H new ATOM 206 N GLN A 16 -2.461 8.719 -2.164 1.00 0.00 N ATOM 207 CA GLN A 16 -0.986 8.693 -2.380 1.00 0.00 C ATOM 208 C GLN A 16 -0.084 8.657 -1.120 1.00 0.00 C ATOM 209 O GLN A 16 0.958 7.995 -1.138 1.00 0.00 O ATOM 210 CB GLN A 16 -0.534 9.795 -3.375 1.00 0.00 C ATOM 211 CG GLN A 16 -1.071 9.640 -4.819 1.00 0.00 C ATOM 212 CD GLN A 16 -0.551 10.725 -5.774 1.00 0.00 C ATOM 213 OE1 GLN A 16 0.533 10.607 -6.343 1.00 0.00 O ATOM 214 NE2 GLN A 16 -1.303 11.799 -5.966 1.00 0.00 N ATOM 0 H GLN A 16 -2.881 9.637 -2.307 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.824 7.710 -2.822 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.851 10.763 -2.988 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.555 9.807 -3.409 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.787 8.660 -5.203 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.160 9.672 -4.801 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.200 11.885 -5.488 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.985 12.539 -6.591 1.00 0.00 H new ATOM 223 N TYR A 17 -0.507 9.290 -0.017 1.00 0.00 N ATOM 224 CA TYR A 17 -0.092 8.907 1.347 1.00 0.00 C ATOM 225 C TYR A 17 -0.341 7.419 1.779 1.00 0.00 C ATOM 226 O TYR A 17 0.409 6.923 2.625 1.00 0.00 O ATOM 227 CB TYR A 17 -0.744 9.947 2.302 1.00 0.00 C ATOM 228 CG TYR A 17 -2.283 10.071 2.397 1.00 0.00 C ATOM 229 CD1 TYR A 17 -3.035 9.103 3.071 1.00 0.00 C ATOM 230 CD2 TYR A 17 -2.938 11.168 1.823 1.00 0.00 C ATOM 231 CE1 TYR A 17 -4.419 9.217 3.147 1.00 0.00 C ATOM 232 CE2 TYR A 17 -4.322 11.290 1.919 1.00 0.00 C ATOM 233 CZ TYR A 17 -5.063 10.312 2.579 1.00 0.00 C ATOM 234 OH TYR A 17 -6.429 10.408 2.641 1.00 0.00 O ATOM 0 H TYR A 17 -1.147 10.083 -0.041 1.00 0.00 H new ATOM 0 HA TYR A 17 0.997 8.932 1.391 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.376 9.736 3.306 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.359 10.927 2.021 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.539 8.263 3.534 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.367 11.923 1.303 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.996 8.454 3.648 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.821 12.142 1.482 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.719 11.232 2.198 1.00 0.00 H new ATOM 244 N CYS A 18 -1.349 6.713 1.210 1.00 0.00 N ATOM 245 CA CYS A 18 -1.586 5.278 1.458 1.00 0.00 C ATOM 246 C CYS A 18 -0.648 4.313 0.682 1.00 0.00 C ATOM 247 O CYS A 18 -0.059 3.407 1.277 1.00 0.00 O ATOM 248 CB CYS A 18 -3.080 4.936 1.279 1.00 0.00 C ATOM 249 SG CYS A 18 -3.476 3.454 2.221 1.00 0.00 S ATOM 0 H CYS A 18 -2.020 7.129 0.564 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.315 5.106 2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.697 5.769 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.304 4.779 0.224 1.00 0.00 H new