USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (2 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 ILE N :NH3+ -171:sc=-0.00215 (180deg=-0.0983) USER MOD Single : A 5 GLN : amide:sc= -0.628 K(o=-0.63,f=-1.6) USER MOD Single : A 9 HIS : no HD1:sc= -0.0389 X(o=-0.039,f=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.325 X(o=-0.32,f=-0.15) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.132 5.503 -2.479 1.00 0.00 N ATOM 2 CA ILE A 1 -4.984 6.235 -1.190 1.00 0.00 C ATOM 3 C ILE A 1 -3.959 5.516 -0.305 1.00 0.00 C ATOM 4 O ILE A 1 -3.180 6.139 0.388 1.00 0.00 O ATOM 5 CB ILE A 1 -6.395 6.234 -0.572 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.027 7.611 -0.783 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.341 5.931 0.933 1.00 0.00 C ATOM 8 CD1 ILE A 1 -8.544 7.507 -0.626 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.707 6.069 -3.135 1.00 0.00 H new ATOM 0 H2 ILE A 1 -4.193 5.339 -2.895 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.599 4.590 -2.308 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.616 7.254 -1.310 1.00 0.00 H new ATOM 0 HB ILE A 1 -6.988 5.459 -1.057 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.624 8.322 -0.061 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.779 7.988 -1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.351 5.937 1.342 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -5.891 4.951 1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.742 6.690 1.436 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -8.993 8.489 -0.776 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -8.939 6.810 -1.365 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -8.782 7.148 0.375 1.00 0.00 H new ATOM 22 N CYS A 2 -3.948 4.215 -0.330 1.00 0.00 N ATOM 23 CA CYS A 2 -2.962 3.469 0.505 1.00 0.00 C ATOM 24 C CYS A 2 -1.846 2.907 -0.377 1.00 0.00 C ATOM 25 O CYS A 2 -2.069 2.067 -1.226 1.00 0.00 O ATOM 26 CB CYS A 2 -3.755 2.343 1.168 1.00 0.00 C ATOM 27 SG CYS A 2 -4.514 1.301 -0.099 1.00 0.00 S ATOM 0 H CYS A 2 -4.575 3.636 -0.889 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.486 4.108 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.097 1.744 1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.524 2.761 1.817 1.00 0.00 H new ATOM 32 N VAL A 3 -0.645 3.376 -0.183 1.00 0.00 N ATOM 33 CA VAL A 3 0.500 2.890 -1.006 1.00 0.00 C ATOM 34 C VAL A 3 1.607 2.356 -0.104 1.00 0.00 C ATOM 35 O VAL A 3 2.708 2.086 -0.542 1.00 0.00 O ATOM 36 CB VAL A 3 0.939 4.139 -1.777 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.448 4.401 -1.626 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.594 3.963 -3.257 1.00 0.00 C ATOM 0 H VAL A 3 -0.405 4.080 0.515 1.00 0.00 H new ATOM 0 HA VAL A 3 0.245 2.066 -1.673 1.00 0.00 H new ATOM 0 HB VAL A 3 0.410 4.998 -1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.720 5.295 -2.187 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.688 4.546 -0.573 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.006 3.547 -2.011 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.904 4.849 -3.811 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.113 3.089 -3.650 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.482 3.825 -3.366 1.00 0.00 H new ATOM 48 N VAL A 4 1.303 2.222 1.146 1.00 0.00 N ATOM 49 CA VAL A 4 2.310 1.713 2.135 1.00 0.00 C ATOM 50 C VAL A 4 3.230 0.685 1.479 1.00 0.00 C ATOM 51 O VAL A 4 2.858 0.007 0.543 1.00 0.00 O ATOM 52 CB VAL A 4 1.509 1.098 3.305 1.00 0.00 C ATOM 53 CG1 VAL A 4 0.123 0.635 2.834 1.00 0.00 C ATOM 54 CG2 VAL A 4 2.258 -0.103 3.902 1.00 0.00 C ATOM 0 H VAL A 4 0.390 2.443 1.542 1.00 0.00 H new ATOM 0 HA VAL A 4 2.953 2.515 2.498 1.00 0.00 H new ATOM 0 HB VAL A 4 1.393 1.870 4.066 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.422 0.206 3.675 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.431 1.487 2.439 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.237 -0.117 2.053 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.678 -0.522 4.724 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.399 -0.863 3.133 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.230 0.222 4.273 1.00 0.00 H new ATOM 64 N GLN A 5 4.439 0.598 1.955 1.00 0.00 N ATOM 65 CA GLN A 5 5.428 -0.347 1.363 1.00 0.00 C ATOM 66 C GLN A 5 5.333 -0.296 -0.158 1.00 0.00 C ATOM 67 O GLN A 5 4.489 -0.913 -0.776 1.00 0.00 O ATOM 68 CB GLN A 5 5.077 -1.734 1.888 1.00 0.00 C ATOM 69 CG GLN A 5 5.223 -1.755 3.411 1.00 0.00 C ATOM 70 CD GLN A 5 4.641 -3.058 3.966 1.00 0.00 C ATOM 71 OE1 GLN A 5 3.626 -3.533 3.496 1.00 0.00 O ATOM 72 NE2 GLN A 5 5.249 -3.659 4.952 1.00 0.00 N ATOM 0 H GLN A 5 4.790 1.148 2.739 1.00 0.00 H new ATOM 0 HA GLN A 5 6.451 -0.087 1.637 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.057 -1.994 1.606 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.732 -2.481 1.439 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.274 -1.668 3.687 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.707 -0.900 3.848 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.101 -3.259 5.345 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.872 -4.529 5.329 1.00 0.00 H new ATOM 81 N ASP A 6 6.204 0.453 -0.753 1.00 0.00 N ATOM 82 CA ASP A 6 6.202 0.587 -2.238 1.00 0.00 C ATOM 83 C ASP A 6 5.966 -0.779 -2.881 1.00 0.00 C ATOM 84 O ASP A 6 5.428 -0.887 -3.966 1.00 0.00 O ATOM 85 CB ASP A 6 7.592 1.125 -2.588 1.00 0.00 C ATOM 86 CG ASP A 6 7.529 2.646 -2.730 1.00 0.00 C ATOM 87 OD1 ASP A 6 7.168 3.106 -3.801 1.00 0.00 O ATOM 88 OD2 ASP A 6 7.841 3.326 -1.767 1.00 0.00 O ATOM 0 H ASP A 6 6.929 0.988 -0.274 1.00 0.00 H new ATOM 0 HA ASP A 6 5.414 1.247 -2.600 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.306 0.851 -1.811 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.944 0.677 -3.517 1.00 0.00 H new ATOM 93 N TRP A 7 6.368 -1.817 -2.208 1.00 0.00 N ATOM 94 CA TRP A 7 6.185 -3.193 -2.747 1.00 0.00 C ATOM 95 C TRP A 7 5.356 -4.033 -1.776 1.00 0.00 C ATOM 96 O TRP A 7 4.888 -5.106 -2.103 1.00 0.00 O ATOM 97 CB TRP A 7 7.598 -3.763 -2.849 1.00 0.00 C ATOM 98 CG TRP A 7 8.405 -3.354 -1.654 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.432 -2.478 -1.682 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.273 -3.783 -0.267 1.00 0.00 C ATOM 101 NE1 TRP A 7 9.947 -2.348 -0.406 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.267 -3.130 0.501 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.400 -4.666 0.394 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.390 -3.348 1.873 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.521 -4.887 1.776 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.516 -4.230 2.514 1.00 0.00 C ATOM 0 H TRP A 7 6.822 -1.772 -1.296 1.00 0.00 H new ATOM 0 HA TRP A 7 5.664 -3.194 -3.705 1.00 0.00 H new ATOM 0 HB2 TRP A 7 7.556 -4.850 -2.915 1.00 0.00 H new ATOM 0 HB3 TRP A 7 8.077 -3.407 -3.761 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.793 -1.962 -2.560 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.735 -1.746 -0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.631 -5.178 -0.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.157 -2.838 2.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.844 -5.566 2.273 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.607 -4.405 3.576 1.00 0.00 H new ATOM 117 N GLY A 8 5.189 -3.554 -0.581 1.00 0.00 N ATOM 118 CA GLY A 8 4.409 -4.317 0.431 1.00 0.00 C ATOM 119 C GLY A 8 2.913 -4.096 0.208 1.00 0.00 C ATOM 120 O GLY A 8 2.202 -3.670 1.096 1.00 0.00 O ATOM 0 H GLY A 8 5.561 -2.661 -0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.644 -5.379 0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.687 -3.997 1.435 1.00 0.00 H new ATOM 124 N HIS A 9 2.427 -4.391 -0.965 1.00 0.00 N ATOM 125 CA HIS A 9 0.971 -4.206 -1.234 1.00 0.00 C ATOM 126 C HIS A 9 0.191 -5.387 -0.645 1.00 0.00 C ATOM 127 O HIS A 9 0.070 -6.429 -1.256 1.00 0.00 O ATOM 128 CB HIS A 9 0.845 -4.173 -2.760 1.00 0.00 C ATOM 129 CG HIS A 9 1.135 -2.782 -3.258 1.00 0.00 C ATOM 130 ND1 HIS A 9 0.799 -2.366 -4.536 1.00 0.00 N ATOM 131 CD2 HIS A 9 1.728 -1.700 -2.657 1.00 0.00 C ATOM 132 CE1 HIS A 9 1.186 -1.084 -4.662 1.00 0.00 C ATOM 133 NE2 HIS A 9 1.759 -0.628 -3.544 1.00 0.00 N ATOM 0 H HIS A 9 2.972 -4.751 -1.748 1.00 0.00 H new ATOM 0 HA HIS A 9 0.571 -3.297 -0.784 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.540 -4.883 -3.208 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.158 -4.476 -3.059 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.113 -1.683 -1.648 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.050 -0.495 -5.557 1.00 0.00 H new ATOM 0 HE2 HIS A 9 2.137 0.304 -3.377 1.00 0.00 H new ATOM 141 N HIS A 10 -0.314 -5.239 0.552 1.00 0.00 N ATOM 142 CA HIS A 10 -1.057 -6.364 1.196 1.00 0.00 C ATOM 143 C HIS A 10 -2.562 -6.295 0.910 1.00 0.00 C ATOM 144 O HIS A 10 -3.143 -7.227 0.388 1.00 0.00 O ATOM 145 CB HIS A 10 -0.794 -6.196 2.692 1.00 0.00 C ATOM 146 CG HIS A 10 -0.071 -7.409 3.214 1.00 0.00 C ATOM 147 ND1 HIS A 10 -0.135 -7.792 4.545 1.00 0.00 N ATOM 148 CD2 HIS A 10 0.738 -8.329 2.597 1.00 0.00 C ATOM 149 CE1 HIS A 10 0.614 -8.900 4.684 1.00 0.00 C ATOM 150 NE2 HIS A 10 1.170 -9.270 3.526 1.00 0.00 N ATOM 0 H HIS A 10 -0.244 -4.389 1.111 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.725 -7.329 0.812 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.199 -5.300 2.869 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.736 -6.063 3.225 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.000 -8.324 1.549 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.750 -9.427 5.617 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.780 -10.070 3.359 1.00 0.00 H new ATOM 158 N ARG A 11 -3.202 -5.218 1.262 1.00 0.00 N ATOM 159 CA ARG A 11 -4.672 -5.124 1.024 1.00 0.00 C ATOM 160 C ARG A 11 -5.079 -3.703 0.635 1.00 0.00 C ATOM 161 O ARG A 11 -5.485 -2.906 1.459 1.00 0.00 O ATOM 162 CB ARG A 11 -5.313 -5.524 2.353 1.00 0.00 C ATOM 163 CG ARG A 11 -4.868 -4.559 3.452 1.00 0.00 C ATOM 164 CD ARG A 11 -4.220 -5.351 4.590 1.00 0.00 C ATOM 165 NE ARG A 11 -4.814 -4.787 5.832 1.00 0.00 N ATOM 166 CZ ARG A 11 -5.348 -5.580 6.719 1.00 0.00 C ATOM 167 NH1 ARG A 11 -6.566 -6.021 6.550 1.00 0.00 N ATOM 168 NH2 ARG A 11 -4.662 -5.934 7.772 1.00 0.00 N ATOM 0 H ARG A 11 -2.777 -4.402 1.702 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.990 -5.766 0.202 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.399 -5.511 2.262 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.027 -6.543 2.613 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.161 -3.833 3.050 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.724 -3.997 3.826 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.430 -6.417 4.500 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.136 -5.238 4.583 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.804 -3.779 5.990 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.098 -5.745 5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.985 -6.641 7.243 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.710 -5.590 7.900 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.078 -6.554 8.467 1.00 0.00 H new ATOM 182 N CYS A 12 -4.983 -3.390 -0.626 1.00 0.00 N ATOM 183 CA CYS A 12 -5.370 -2.034 -1.107 1.00 0.00 C ATOM 184 C CYS A 12 -6.257 -2.150 -2.351 1.00 0.00 C ATOM 185 O CYS A 12 -6.225 -3.139 -3.056 1.00 0.00 O ATOM 186 CB CYS A 12 -4.049 -1.350 -1.447 1.00 0.00 C ATOM 187 SG CYS A 12 -3.467 -0.425 -0.008 1.00 0.00 S ATOM 0 H CYS A 12 -4.649 -4.023 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.939 -1.474 -0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.307 -2.092 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.182 -0.679 -2.296 1.00 0.00 H new ATOM 192 N THR A 13 -7.052 -1.151 -2.627 1.00 0.00 N ATOM 193 CA THR A 13 -7.936 -1.216 -3.823 1.00 0.00 C ATOM 194 C THR A 13 -7.341 -0.388 -4.962 1.00 0.00 C ATOM 195 O THR A 13 -7.834 -0.407 -6.071 1.00 0.00 O ATOM 196 CB THR A 13 -9.279 -0.636 -3.358 1.00 0.00 C ATOM 197 OG1 THR A 13 -10.319 -1.138 -4.185 1.00 0.00 O ATOM 198 CG2 THR A 13 -9.257 0.895 -3.438 1.00 0.00 C ATOM 0 H THR A 13 -7.126 -0.295 -2.077 1.00 0.00 H new ATOM 0 HA THR A 13 -8.050 -2.231 -4.204 1.00 0.00 H new ATOM 0 HB THR A 13 -9.452 -0.931 -2.323 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.178 -0.771 -3.890 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.217 1.291 -3.105 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.463 1.281 -2.798 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.075 1.203 -4.468 1.00 0.00 H new HETATM 206 N NH2 A 14 -6.293 0.352 -4.728 1.00 0.00 N TER 209 NH2 A 14