USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0413 X(o=-0.041,f=-0.13) USER MOD Single : A 9 ASN : amide:sc= -6.82 K(o=-6.8,f=-13!) USER MOD Single : A 14 ASN : amide:sc= -6.98! C(o=-7!,f=-4.8!) USER MOD Single : A 16 CYS SG : rot -150:sc= -8.8! USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 10.906 -1.651 5.311 1.00 0.00 N ATOM 24 CA PHE A 2 10.158 -1.130 4.173 1.00 0.00 C ATOM 25 C PHE A 2 10.691 -1.718 2.871 1.00 0.00 C ATOM 26 O PHE A 2 11.826 -1.449 2.477 1.00 0.00 O ATOM 27 CB PHE A 2 10.279 0.396 4.122 1.00 0.00 C ATOM 28 CG PHE A 2 9.414 0.958 3.013 1.00 0.00 C ATOM 29 CD1 PHE A 2 9.403 2.338 2.776 1.00 0.00 C ATOM 30 CD2 PHE A 2 8.621 0.110 2.228 1.00 0.00 C ATOM 31 CE1 PHE A 2 8.607 2.869 1.755 1.00 0.00 C ATOM 32 CE2 PHE A 2 7.823 0.641 1.207 1.00 0.00 C ATOM 33 CZ PHE A 2 7.817 2.020 0.970 1.00 0.00 C ATOM 0 HA PHE A 2 9.112 -1.412 4.292 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.978 0.823 5.079 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.319 0.679 3.960 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.010 2.994 3.382 1.00 0.00 H new ATOM 0 HD2 PHE A 2 8.625 -0.954 2.411 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.602 3.933 1.572 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.212 -0.014 0.603 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.203 2.430 0.182 1.00 0.00 H new ATOM 43 N CYS A 3 9.864 -2.513 2.204 1.00 0.00 N ATOM 44 CA CYS A 3 10.265 -3.121 0.943 1.00 0.00 C ATOM 45 C CYS A 3 9.151 -2.980 -0.089 1.00 0.00 C ATOM 46 O CYS A 3 8.005 -3.348 0.170 1.00 0.00 O ATOM 47 CB CYS A 3 10.586 -4.605 1.149 1.00 0.00 C ATOM 48 SG CYS A 3 12.308 -4.933 0.688 1.00 0.00 S ATOM 0 H CYS A 3 8.921 -2.750 2.512 1.00 0.00 H new ATOM 0 HA CYS A 3 11.156 -2.608 0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.420 -4.881 2.190 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.916 -5.218 0.546 1.00 0.00 H new ATOM 0 HG CYS A 3 12.573 -6.193 0.868 1.00 0.00 H new ATOM 53 N VAL A 4 9.493 -2.449 -1.258 1.00 0.00 N ATOM 54 CA VAL A 4 8.505 -2.272 -2.315 1.00 0.00 C ATOM 55 C VAL A 4 8.861 -3.118 -3.530 1.00 0.00 C ATOM 56 O VAL A 4 9.984 -3.060 -4.033 1.00 0.00 O ATOM 57 CB VAL A 4 8.428 -0.801 -2.730 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.849 0.026 -1.585 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.832 -0.293 -3.067 1.00 0.00 C ATOM 0 H VAL A 4 10.435 -2.137 -1.496 1.00 0.00 H new ATOM 0 HA VAL A 4 7.537 -2.591 -1.928 1.00 0.00 H new ATOM 0 HB VAL A 4 7.785 -0.705 -3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.795 1.073 -1.883 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.849 -0.335 -1.345 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.489 -0.069 -0.708 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.779 0.755 -3.363 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.474 -0.391 -2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.245 -0.881 -3.887 1.00 0.00 H new ATOM 69 N GLN A 5 7.894 -3.890 -4.003 1.00 0.00 N ATOM 70 CA GLN A 5 8.106 -4.734 -5.171 1.00 0.00 C ATOM 71 C GLN A 5 9.381 -5.559 -5.016 1.00 0.00 C ATOM 72 O GLN A 5 10.355 -5.351 -5.739 1.00 0.00 O ATOM 73 CB GLN A 5 8.215 -3.851 -6.413 1.00 0.00 C ATOM 74 CG GLN A 5 7.087 -2.817 -6.395 1.00 0.00 C ATOM 75 CD GLN A 5 5.734 -3.517 -6.462 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.505 -4.344 -7.345 1.00 0.00 O ATOM 77 NE2 GLN A 5 4.817 -3.232 -5.578 1.00 0.00 N ATOM 0 H GLN A 5 6.959 -3.950 -3.599 1.00 0.00 H new ATOM 0 HA GLN A 5 7.263 -5.418 -5.271 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.183 -3.351 -6.434 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.151 -4.461 -7.314 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.149 -2.215 -5.488 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.195 -2.135 -7.238 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.009 -2.547 -4.847 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.909 -3.695 -5.618 1.00 0.00 H new ATOM 86 N GLY A 6 9.369 -6.495 -4.073 1.00 0.00 N ATOM 87 CA GLY A 6 10.533 -7.342 -3.838 1.00 0.00 C ATOM 88 C GLY A 6 11.759 -6.499 -3.503 1.00 0.00 C ATOM 89 O GLY A 6 12.768 -6.548 -4.206 1.00 0.00 O ATOM 0 H GLY A 6 8.574 -6.686 -3.464 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.327 -8.032 -3.020 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.733 -7.947 -4.723 1.00 0.00 H new ATOM 105 N ALA A 8 12.340 -3.119 -3.630 1.00 0.00 N ATOM 106 CA ALA A 8 12.658 -2.227 -4.739 1.00 0.00 C ATOM 107 C ALA A 8 12.611 -0.768 -4.291 1.00 0.00 C ATOM 108 O ALA A 8 12.305 0.123 -5.084 1.00 0.00 O ATOM 109 CB ALA A 8 11.665 -2.445 -5.882 1.00 0.00 C ATOM 0 HA ALA A 8 13.667 -2.453 -5.084 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.908 -1.776 -6.707 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.724 -3.479 -6.223 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.654 -2.236 -5.531 1.00 0.00 H new ATOM 115 N ASN A 9 12.918 -0.530 -3.020 1.00 0.00 N ATOM 116 CA ASN A 9 12.907 0.828 -2.484 1.00 0.00 C ATOM 117 C ASN A 9 14.313 1.423 -2.514 1.00 0.00 C ATOM 118 O ASN A 9 15.147 1.105 -1.665 1.00 0.00 O ATOM 119 CB ASN A 9 12.386 0.811 -1.044 1.00 0.00 C ATOM 120 CG ASN A 9 12.237 2.236 -0.522 1.00 0.00 C ATOM 121 OD1 ASN A 9 12.732 3.177 -1.140 1.00 0.00 O ATOM 122 ND2 ASN A 9 11.581 2.450 0.586 1.00 0.00 N ATOM 0 H ASN A 9 13.175 -1.252 -2.347 1.00 0.00 H new ATOM 0 HA ASN A 9 12.252 1.443 -3.101 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.425 0.298 -1.003 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.072 0.253 -0.408 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.478 3.400 0.942 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.172 1.667 1.096 1.00 0.00 H new ATOM 129 N ARG A 10 14.572 2.279 -3.498 1.00 0.00 N ATOM 130 CA ARG A 10 15.886 2.904 -3.628 1.00 0.00 C ATOM 131 C ARG A 10 15.876 4.317 -3.053 1.00 0.00 C ATOM 132 O ARG A 10 16.924 4.947 -2.903 1.00 0.00 O ATOM 133 CB ARG A 10 16.287 2.968 -5.103 1.00 0.00 C ATOM 134 CG ARG A 10 15.832 1.697 -5.829 1.00 0.00 C ATOM 135 CD ARG A 10 16.071 0.474 -4.942 1.00 0.00 C ATOM 136 NE ARG A 10 16.275 -0.712 -5.767 1.00 0.00 N ATOM 137 CZ ARG A 10 15.273 -1.261 -6.445 1.00 0.00 C ATOM 138 NH1 ARG A 10 14.078 -0.736 -6.385 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 15.482 -2.325 -7.172 1.00 0.00 N ATOM 0 H ARG A 10 13.897 2.554 -4.211 1.00 0.00 H new ATOM 0 HA ARG A 10 16.604 2.301 -3.072 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.839 3.844 -5.572 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.368 3.078 -5.189 1.00 0.00 H new ATOM 0 HG2 ARG A 10 14.774 1.772 -6.082 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.377 1.589 -6.767 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.942 0.640 -4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.219 0.323 -4.280 1.00 0.00 H new ATOM 0 HE ARG A 10 17.205 -1.128 -5.824 1.00 0.00 H new ATOM 0 HH11 ARG A 10 13.914 0.096 -5.818 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.309 -1.158 -6.906 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.415 -2.735 -7.220 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.713 -2.746 -7.692 1.00 0.00 H new ATOM 153 N PHE A 11 14.685 4.807 -2.745 1.00 0.00 N ATOM 154 CA PHE A 11 14.528 6.150 -2.196 1.00 0.00 C ATOM 155 C PHE A 11 14.559 6.124 -0.671 1.00 0.00 C ATOM 156 O PHE A 11 15.319 6.863 -0.054 1.00 0.00 O ATOM 157 CB PHE A 11 13.204 6.744 -2.681 1.00 0.00 C ATOM 158 CG PHE A 11 12.111 5.722 -2.484 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.345 5.727 -1.314 1.00 0.00 C ATOM 160 CD2 PHE A 11 11.878 4.756 -3.470 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.346 4.764 -1.128 1.00 0.00 C ATOM 162 CE2 PHE A 11 10.880 3.795 -3.287 1.00 0.00 C ATOM 163 CZ PHE A 11 10.114 3.797 -2.116 1.00 0.00 C ATOM 0 H PHE A 11 13.810 4.296 -2.865 1.00 0.00 H new ATOM 0 HA PHE A 11 15.357 6.768 -2.541 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.974 7.654 -2.128 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.277 7.020 -3.733 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.524 6.473 -0.554 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.470 4.753 -4.373 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.755 4.766 -0.224 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.700 3.051 -4.049 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.344 3.053 -1.973 1.00 0.00 H new ATOM 185 N ILE A 13 14.628 2.916 1.190 1.00 0.00 N ATOM 186 CA ILE A 13 15.505 1.815 1.580 1.00 0.00 C ATOM 187 C ILE A 13 15.083 1.252 2.936 1.00 0.00 C ATOM 188 O ILE A 13 15.604 0.230 3.385 1.00 0.00 O ATOM 189 CB ILE A 13 16.952 2.304 1.656 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.214 3.298 0.522 1.00 0.00 C ATOM 191 CG2 ILE A 13 17.898 1.110 1.510 1.00 0.00 C ATOM 192 CD1 ILE A 13 16.969 2.615 -0.821 1.00 0.00 C ATOM 0 HA ILE A 13 15.427 1.027 0.831 1.00 0.00 H new ATOM 0 HB ILE A 13 17.122 2.792 2.616 1.00 0.00 H new ATOM 0 HG12 ILE A 13 16.561 4.165 0.626 1.00 0.00 H new ATOM 0 HG13 ILE A 13 18.240 3.664 0.574 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.931 1.455 1.564 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.711 0.397 2.313 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.727 0.626 0.549 1.00 0.00 H new ATOM 0 HD11 ILE A 13 17.156 3.323 -1.629 1.00 0.00 H new ATOM 0 HD12 ILE A 13 17.640 1.762 -0.923 1.00 0.00 H new ATOM 0 HD13 ILE A 13 15.936 2.271 -0.871 1.00 0.00 H new ATOM 204 N ASN A 14 14.137 1.926 3.583 1.00 0.00 N ATOM 205 CA ASN A 14 13.644 1.498 4.887 1.00 0.00 C ATOM 206 C ASN A 14 12.422 2.324 5.279 1.00 0.00 C ATOM 207 O ASN A 14 11.507 1.826 5.933 1.00 0.00 O ATOM 208 CB ASN A 14 14.738 1.665 5.943 1.00 0.00 C ATOM 209 CG ASN A 14 15.742 0.522 5.845 1.00 0.00 C ATOM 210 OD1 ASN A 14 16.938 0.725 6.059 1.00 0.00 O ATOM 211 ND2 ASN A 14 15.325 -0.676 5.540 1.00 0.00 N ATOM 0 H ASN A 14 13.696 2.773 3.224 1.00 0.00 H new ATOM 0 HA ASN A 14 13.363 0.447 4.828 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.247 2.619 5.803 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.293 1.684 6.938 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.990 -1.447 5.478 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.334 -0.842 5.363 1.00 0.00 H new ATOM 218 N VAL A 15 12.420 3.589 4.870 1.00 0.00 N ATOM 219 CA VAL A 15 11.311 4.483 5.176 1.00 0.00 C ATOM 220 C VAL A 15 11.640 5.909 4.742 1.00 0.00 C ATOM 221 O VAL A 15 12.350 6.632 5.442 1.00 0.00 O ATOM 222 CB VAL A 15 11.014 4.458 6.675 1.00 0.00 C ATOM 223 CG1 VAL A 15 12.282 4.808 7.454 1.00 0.00 C ATOM 224 CG2 VAL A 15 9.923 5.482 6.988 1.00 0.00 C ATOM 0 H VAL A 15 13.171 4.016 4.328 1.00 0.00 H new ATOM 0 HA VAL A 15 10.432 4.141 4.629 1.00 0.00 H new ATOM 0 HB VAL A 15 10.677 3.463 6.965 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.069 4.790 8.523 1.00 0.00 H new ATOM 0 HG12 VAL A 15 13.061 4.080 7.227 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.621 5.804 7.168 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.707 5.468 8.056 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.264 6.476 6.699 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.019 5.232 6.432 1.00 0.00 H new ATOM 234 N CYS A 16 11.121 6.308 3.584 1.00 0.00 N ATOM 235 CA CYS A 16 11.370 7.651 3.071 1.00 0.00 C ATOM 236 C CYS A 16 10.247 8.599 3.477 1.00 0.00 C ATOM 237 O CYS A 16 9.588 9.120 2.593 1.00 0.00 O ATOM 238 CB CYS A 16 11.486 7.617 1.545 1.00 0.00 C ATOM 239 SG CYS A 16 13.223 7.799 1.067 1.00 0.00 S ATOM 240 OXT CYS A 16 10.061 8.790 4.669 1.00 0.00 O ATOM 0 H CYS A 16 10.531 5.727 2.988 1.00 0.00 H new ATOM 0 HA CYS A 16 12.306 8.012 3.498 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.088 6.678 1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.891 8.418 1.107 1.00 0.00 H new ATOM 0 HG CYS A 16 13.295 8.386 -0.091 1.00 0.00 H new