USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.18) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 0.334 2.853 1.962 1.00 2.54 N ATOM 16 CA CYS A 2 0.425 3.386 3.317 1.00 60.33 C ATOM 17 C CYS A 2 -0.876 4.076 3.718 1.00 61.41 C ATOM 18 O CYS A 2 -1.701 4.408 2.869 1.00 40.31 O ATOM 19 CB CYS A 2 1.592 4.369 3.424 1.00 42.23 C ATOM 20 SG CYS A 2 3.206 3.657 2.973 1.00 13.45 S ATOM 0 HA CYS A 2 0.598 2.553 3.998 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.392 5.226 2.780 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.645 4.744 4.446 1.00 42.23 H new ATOM 0 HG CYS A 2 4.129 4.564 3.093 1.00 13.45 H new ATOM 25 N ARG A 3 -1.049 4.288 5.019 1.00 13.44 N ATOM 26 CA ARG A 3 -2.248 4.939 5.533 1.00 35.14 C ATOM 27 C ARG A 3 -1.906 5.874 6.689 1.00 63.54 C ATOM 28 O ARG A 3 -1.036 5.572 7.508 1.00 42.24 O ATOM 29 CB ARG A 3 -3.265 3.892 5.992 1.00 61.12 C ATOM 30 CG ARG A 3 -2.802 3.078 7.190 1.00 54.52 C ATOM 31 CD ARG A 3 -3.923 2.208 7.738 1.00 33.12 C ATOM 32 NE ARG A 3 -4.029 0.938 7.024 1.00 63.33 N ATOM 33 CZ ARG A 3 -4.866 -0.033 7.372 1.00 14.35 C ATOM 34 NH1 ARG A 3 -5.665 0.120 8.419 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -4.903 -1.160 6.672 1.00 23.34 N ATOM 0 H ARG A 3 -0.375 4.019 5.735 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.684 5.530 4.728 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -4.201 4.392 6.243 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.477 3.216 5.164 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -1.960 2.449 6.901 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -2.445 3.749 7.971 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -3.748 2.015 8.796 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -4.868 2.746 7.664 1.00 33.12 H new ATOM 0 HE ARG A 3 -3.427 0.789 6.214 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -5.638 0.985 8.959 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -6.307 -0.627 8.684 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -4.289 -1.281 5.867 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -5.546 -1.906 6.939 1.00 23.34 H new ATOM 49 N ARG A 4 -2.597 7.007 6.753 1.00 64.20 N ATOM 50 CA ARG A 4 -2.365 7.985 7.809 1.00 14.45 C ATOM 51 C ARG A 4 -3.594 8.119 8.704 1.00 10.42 C ATOM 52 O ARG A 4 -4.715 8.279 8.220 1.00 74.52 O ATOM 53 CB ARG A 4 -2.012 9.345 7.204 1.00 44.44 C ATOM 54 CG ARG A 4 -1.290 10.272 8.169 1.00 63.42 C ATOM 55 CD ARG A 4 -0.403 11.262 7.432 1.00 25.53 C ATOM 56 NE ARG A 4 0.503 11.965 8.337 1.00 52.05 N ATOM 57 CZ ARG A 4 1.614 12.574 7.939 1.00 43.33 C ATOM 58 NH1 ARG A 4 1.953 12.568 6.657 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 2.387 13.192 8.822 1.00 70.54 N ATOM 0 H ARG A 4 -3.322 7.271 6.086 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.530 7.637 8.416 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.386 9.191 6.325 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.927 9.830 6.863 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.020 10.814 8.770 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.685 9.682 8.858 1.00 63.42 H new ATOM 0 HD2 ARG A 4 0.178 10.735 6.675 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -1.026 11.987 6.908 1.00 25.53 H new ATOM 0 HE ARG A 4 0.269 11.989 9.330 1.00 52.05 H new ATOM 0 HH11 ARG A 4 1.360 12.095 5.975 1.00 44.22 H new ATOM 0 HH12 ARG A 4 2.807 13.036 6.353 1.00 44.22 H new ATOM 0 HH21 ARG A 4 2.129 13.200 9.809 1.00 70.54 H new ATOM 0 HH22 ARG A 4 3.240 13.659 8.514 1.00 70.54 H new ATOM 73 N LEU A 5 -3.375 8.052 10.013 1.00 52.22 N ATOM 74 CA LEU A 5 -4.462 8.165 10.978 1.00 0.13 C ATOM 75 C LEU A 5 -4.166 9.247 12.010 1.00 14.10 C ATOM 76 O LEU A 5 -3.133 9.215 12.680 1.00 75.35 O ATOM 77 CB LEU A 5 -4.690 6.823 11.680 1.00 33.21 C ATOM 78 CG LEU A 5 -4.823 5.603 10.768 1.00 3.53 C ATOM 79 CD1 LEU A 5 -4.309 4.356 11.468 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.271 5.417 10.336 1.00 15.03 C ATOM 0 H LEU A 5 -2.454 7.920 10.430 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.366 8.444 10.437 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.862 6.650 12.367 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.594 6.901 12.284 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.217 5.770 9.877 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.411 3.498 10.804 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -3.259 4.491 11.727 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -4.887 4.184 12.376 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.348 4.544 9.687 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -6.897 5.271 11.216 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.606 6.302 9.795 1.00 15.03 H new ATOM 92 N CYS A 6 -5.077 10.206 12.133 1.00 0.12 N ATOM 93 CA CYS A 6 -4.916 11.298 13.086 1.00 40.12 C ATOM 94 C CYS A 6 -6.006 11.258 14.151 1.00 2.11 C ATOM 95 O CYS A 6 -7.197 11.253 13.837 1.00 22.33 O ATOM 96 CB CYS A 6 -4.947 12.644 12.358 1.00 44.20 C ATOM 97 SG CYS A 6 -3.418 13.032 11.444 1.00 25.04 S ATOM 0 H CYS A 6 -5.936 10.249 11.584 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.950 11.179 13.578 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.785 12.649 11.661 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.133 13.434 13.086 1.00 44.20 H new ATOM 102 N TYR A 7 -5.592 11.230 15.413 1.00 34.44 N ATOM 103 CA TYR A 7 -6.532 11.188 16.526 1.00 74.23 C ATOM 104 C TYR A 7 -5.862 11.629 17.822 1.00 10.40 C ATOM 105 O TYR A 7 -4.717 11.269 18.098 1.00 14.21 O ATOM 106 CB TYR A 7 -7.102 9.777 16.687 1.00 71.33 C ATOM 107 CG TYR A 7 -8.505 9.751 17.249 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.780 9.111 18.452 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.556 10.363 16.577 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.062 9.084 18.969 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.838 10.343 17.089 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.086 9.701 18.284 1.00 34.25 C ATOM 113 OH TYR A 7 -12.364 9.677 18.795 1.00 63.33 O ATOM 0 H TYR A 7 -4.610 11.236 15.690 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.346 11.879 16.307 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.099 9.280 15.717 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.447 9.202 17.341 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.979 8.627 18.991 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.367 10.863 15.638 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.260 8.582 19.905 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.643 10.828 16.556 1.00 35.22 H new ATOM 0 HH TYR A 7 -12.967 10.158 18.191 1.00 63.33 H new ATOM 123 N LYS A 8 -6.584 12.412 18.618 1.00 0.00 N ATOM 124 CA LYS A 8 -6.062 12.902 19.888 1.00 65.42 C ATOM 125 C LYS A 8 -4.704 13.569 19.698 1.00 44.30 C ATOM 126 O LYS A 8 -3.798 13.395 20.511 1.00 25.31 O ATOM 127 CB LYS A 8 -5.942 11.754 20.892 1.00 4.21 C ATOM 128 CG LYS A 8 -7.273 11.117 21.251 1.00 21.33 C ATOM 129 CD LYS A 8 -7.137 10.163 22.426 1.00 11.55 C ATOM 130 CE LYS A 8 -6.376 8.904 22.034 1.00 70.03 C ATOM 131 NZ LYS A 8 -6.271 7.945 23.169 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.533 12.721 18.405 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.760 13.644 20.276 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.283 10.990 20.480 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.470 12.126 21.801 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.996 11.896 21.495 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.664 10.579 20.388 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.619 10.663 23.245 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -8.127 9.892 22.793 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -6.879 8.422 21.196 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -5.377 9.175 21.693 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -5.746 7.101 22.863 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -5.769 8.397 23.960 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -7.224 7.667 23.478 1.00 42.32 H new ATOM 145 N GLN A 9 -4.571 14.334 18.618 1.00 1.34 N ATOM 146 CA GLN A 9 -3.323 15.028 18.323 1.00 74.15 C ATOM 147 C GLN A 9 -2.194 14.033 18.078 1.00 71.13 C ATOM 148 O GLN A 9 -1.043 14.287 18.432 1.00 45.23 O ATOM 149 CB GLN A 9 -2.953 15.967 19.471 1.00 4.24 C ATOM 150 CG GLN A 9 -4.119 16.798 19.978 1.00 52.22 C ATOM 151 CD GLN A 9 -4.953 17.381 18.855 1.00 65.21 C ATOM 152 OE1 GLN A 9 -4.490 18.240 18.105 1.00 34.42 O ATOM 153 NE2 GLN A 9 -6.192 16.915 18.731 1.00 34.10 N ATOM 0 H GLN A 9 -5.312 14.488 17.934 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.468 15.616 17.417 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.552 15.378 20.296 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.158 16.636 19.140 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.753 16.178 20.612 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -3.739 17.608 20.601 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -6.536 16.202 19.375 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -6.799 17.270 17.992 1.00 34.10 H new ATOM 162 N ARG A 10 -2.529 12.901 17.470 1.00 51.23 N ATOM 163 CA ARG A 10 -1.544 11.867 17.179 1.00 62.31 C ATOM 164 C ARG A 10 -1.626 11.432 15.718 1.00 14.43 C ATOM 165 O ARG A 10 -2.548 10.718 15.324 1.00 54.53 O ATOM 166 CB ARG A 10 -1.752 10.659 18.094 1.00 3.32 C ATOM 167 CG ARG A 10 -0.586 9.686 18.094 1.00 61.12 C ATOM 168 CD ARG A 10 0.319 9.903 19.298 1.00 50.21 C ATOM 169 NE ARG A 10 1.450 8.980 19.306 1.00 45.13 N ATOM 170 CZ ARG A 10 2.270 8.830 20.340 1.00 71.44 C ATOM 171 NH1 ARG A 10 2.087 9.540 21.444 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 3.278 7.968 20.270 1.00 0.44 N ATOM 0 H ARG A 10 -3.477 12.676 17.169 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.554 12.285 17.361 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.921 11.010 19.112 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.654 10.131 17.785 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.964 8.664 18.100 1.00 61.12 H new ATOM 0 HG3 ARG A 10 -0.009 9.807 17.177 1.00 61.12 H new ATOM 0 HD2 ARG A 10 0.688 10.929 19.294 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -0.259 9.776 20.213 1.00 50.21 H new ATOM 0 HE ARG A 10 1.620 8.419 18.471 1.00 45.13 H new ATOM 0 HH11 ARG A 10 1.315 10.204 21.501 1.00 32.22 H new ATOM 0 HH12 ARG A 10 2.718 9.423 22.236 1.00 32.22 H new ATOM 0 HH21 ARG A 10 3.423 7.421 19.422 1.00 0.44 H new ATOM 0 HH22 ARG A 10 3.907 7.853 21.065 1.00 0.44 H new ATOM 186 N CYS A 11 -0.656 11.869 14.921 1.00 61.34 N ATOM 187 CA CYS A 11 -0.618 11.527 13.504 1.00 43.11 C ATOM 188 C CYS A 11 0.589 10.648 13.190 1.00 14.45 C ATOM 189 O CYS A 11 1.719 10.975 13.553 1.00 72.23 O ATOM 190 CB CYS A 11 -0.576 12.796 12.653 1.00 52.42 C ATOM 191 SG CYS A 11 -2.095 13.799 12.737 1.00 1.12 S ATOM 0 H CYS A 11 0.114 12.461 15.233 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.523 10.969 13.265 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.268 13.407 12.973 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.394 12.518 11.615 1.00 52.42 H new ATOM 196 N VAL A 12 0.343 9.534 12.510 1.00 32.12 N ATOM 197 CA VAL A 12 1.408 8.608 12.143 1.00 73.24 C ATOM 198 C VAL A 12 1.136 7.966 10.787 1.00 73.53 C ATOM 199 O VAL A 12 -0.016 7.801 10.385 1.00 54.13 O ATOM 200 CB VAL A 12 1.579 7.501 13.199 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.249 8.053 14.449 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.233 6.877 13.538 1.00 70.23 C ATOM 0 H VAL A 12 -0.587 9.250 12.201 1.00 32.12 H new ATOM 0 HA VAL A 12 2.328 9.190 12.087 1.00 73.24 H new ATOM 0 HB VAL A 12 2.221 6.724 12.785 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.361 7.256 15.184 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.231 8.449 14.191 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.635 8.850 14.869 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.372 6.096 14.286 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.434 7.643 13.933 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.204 6.444 12.638 1.00 70.23 H new ATOM 212 N THR A 13 2.207 7.604 10.086 1.00 51.23 N ATOM 213 CA THR A 13 2.085 6.978 8.774 1.00 73.02 C ATOM 214 C THR A 13 2.470 5.505 8.830 1.00 34.53 C ATOM 215 O THR A 13 3.650 5.166 8.929 1.00 33.25 O ATOM 216 CB THR A 13 2.965 7.689 7.729 1.00 5.24 C ATOM 217 OG1 THR A 13 3.472 8.916 8.267 1.00 65.53 O ATOM 218 CG2 THR A 13 2.175 7.975 6.461 1.00 35.32 C ATOM 0 H THR A 13 3.167 7.733 10.404 1.00 51.23 H new ATOM 0 HA THR A 13 1.040 7.066 8.477 1.00 73.02 H new ATOM 0 HB THR A 13 3.797 7.031 7.480 1.00 5.24 H new ATOM 0 HG1 THR A 13 4.032 9.361 7.597 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.817 8.477 5.738 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.815 7.037 6.037 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.325 8.615 6.698 1.00 35.32 H new ATOM 226 N TYR A 14 1.470 4.634 8.765 1.00 14.33 N ATOM 227 CA TYR A 14 1.705 3.196 8.809 1.00 14.33 C ATOM 228 C TYR A 14 1.645 2.589 7.410 1.00 72.55 C ATOM 229 O TYR A 14 0.688 2.809 6.666 1.00 14.40 O ATOM 230 CB TYR A 14 0.676 2.517 9.715 1.00 14.24 C ATOM 231 CG TYR A 14 1.118 2.406 11.156 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.155 1.557 11.522 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.499 3.150 12.154 1.00 13.14 C ATOM 234 CE1 TYR A 14 2.563 1.452 12.838 1.00 55.01 C ATOM 235 CE2 TYR A 14 0.901 3.053 13.471 1.00 30.23 C ATOM 236 CZ TYR A 14 1.932 2.202 13.809 1.00 53.44 C ATOM 237 OH TYR A 14 2.335 2.100 15.120 1.00 2.04 O ATOM 0 H TYR A 14 0.488 4.899 8.682 1.00 14.33 H new ATOM 0 HA TYR A 14 2.703 3.030 9.214 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.258 3.077 9.672 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.468 1.519 9.330 1.00 14.24 H new ATOM 0 HD1 TYR A 14 2.651 0.969 10.764 1.00 30.54 H new ATOM 0 HD2 TYR A 14 -0.311 3.816 11.894 1.00 13.14 H new ATOM 0 HE1 TYR A 14 3.371 0.787 13.105 1.00 55.01 H new ATOM 0 HE2 TYR A 14 0.410 3.641 14.233 1.00 30.23 H new ATOM 0 HH TYR A 14 1.790 2.694 15.677 1.00 2.04 H new