USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 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 9 MET CE :methyl -127:sc= -0.0482 (180deg=-0.574) USER MOD Single : A 12 CYS SG : rot -14:sc= -0.357! USER MOD Single : A 19 CYS SG : rot 177:sc= -1.74! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 15.345 5.664 5.820 1.00 0.00 N ATOM 39 CA ILE A 5 16.683 5.461 6.362 1.00 0.00 C ATOM 40 C ILE A 5 16.930 3.987 6.675 1.00 0.00 C ATOM 41 O ILE A 5 18.025 3.476 6.446 1.00 0.00 O ATOM 42 CB ILE A 5 16.865 6.294 7.631 1.00 0.00 C ATOM 43 CG1 ILE A 5 16.402 7.729 7.371 1.00 0.00 C ATOM 44 CG2 ILE A 5 18.342 6.300 8.034 1.00 0.00 C ATOM 45 CD1 ILE A 5 15.046 7.958 8.043 1.00 0.00 C ATOM 0 HA ILE A 5 17.405 5.780 5.610 1.00 0.00 H new ATOM 0 HB ILE A 5 16.272 5.860 8.436 1.00 0.00 H new ATOM 0 HG12 ILE A 5 17.136 8.435 7.759 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.323 7.908 6.299 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.470 6.894 8.939 1.00 0.00 H new ATOM 0 HG22 ILE A 5 18.672 5.278 8.221 1.00 0.00 H new ATOM 0 HG23 ILE A 5 18.937 6.732 7.229 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.716 8.980 7.858 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.315 7.261 7.634 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.140 7.796 9.117 1.00 0.00 H new ATOM 57 N PRO A 6 15.941 3.299 7.184 1.00 0.00 N ATOM 58 CA PRO A 6 16.069 1.853 7.522 1.00 0.00 C ATOM 59 C PRO A 6 16.628 1.048 6.353 1.00 0.00 C ATOM 60 O PRO A 6 17.322 0.052 6.553 1.00 0.00 O ATOM 61 CB PRO A 6 14.637 1.425 7.855 1.00 0.00 C ATOM 62 CG PRO A 6 13.939 2.677 8.270 1.00 0.00 C ATOM 63 CD PRO A 6 14.600 3.818 7.500 1.00 0.00 C ATOM 0 HA PRO A 6 16.763 1.680 8.344 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.151 0.971 6.991 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.624 0.684 8.654 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.874 2.621 8.043 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.028 2.832 9.345 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.044 4.065 6.596 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.654 4.727 8.100 1.00 0.00 H new ATOM 80 N LEU A 8 14.669 1.447 3.058 1.00 0.00 N ATOM 81 CA LEU A 8 13.596 1.457 2.078 1.00 0.00 C ATOM 82 C LEU A 8 14.026 2.233 0.842 1.00 0.00 C ATOM 83 O LEU A 8 13.751 1.834 -0.290 1.00 0.00 O ATOM 84 CB LEU A 8 12.346 2.085 2.693 1.00 0.00 C ATOM 85 CG LEU A 8 12.114 1.502 4.094 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.661 1.737 4.511 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.412 -0.004 4.099 1.00 0.00 C ATOM 0 HA LEU A 8 13.369 0.433 1.782 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.462 3.167 2.753 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.480 1.892 2.060 1.00 0.00 H new ATOM 0 HG LEU A 8 12.783 1.997 4.798 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.496 1.323 5.506 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.455 2.807 4.525 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.995 1.248 3.800 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.244 -0.405 5.098 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.754 -0.507 3.390 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.450 -0.170 3.812 1.00 0.00 H new ATOM 99 N MET A 9 14.708 3.347 1.081 1.00 0.00 N ATOM 100 CA MET A 9 15.190 4.194 -0.006 1.00 0.00 C ATOM 101 C MET A 9 16.324 3.504 -0.750 1.00 0.00 C ATOM 102 O MET A 9 16.301 3.392 -1.976 1.00 0.00 O ATOM 103 CB MET A 9 15.700 5.530 0.540 1.00 0.00 C ATOM 104 CG MET A 9 15.998 5.417 2.033 1.00 0.00 C ATOM 105 SD MET A 9 16.693 6.978 2.632 1.00 0.00 S ATOM 106 CE MET A 9 18.351 6.768 1.936 1.00 0.00 C ATOM 0 H MET A 9 14.940 3.685 2.015 1.00 0.00 H new ATOM 0 HA MET A 9 14.358 4.373 -0.687 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.601 5.828 0.005 1.00 0.00 H new ATOM 0 HB3 MET A 9 14.956 6.308 0.369 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.085 5.180 2.580 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.699 4.602 2.214 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.095 6.899 2.722 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.444 5.768 1.512 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.514 7.510 1.154 1.00 0.00 H new ATOM 128 N GLY A 11 20.546 1.533 0.320 1.00 0.00 N ATOM 129 CA GLY A 11 21.781 1.611 1.095 1.00 0.00 C ATOM 130 C GLY A 11 21.640 0.883 2.427 1.00 0.00 C ATOM 131 O GLY A 11 22.108 1.363 3.459 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.601 1.175 0.524 1.00 0.00 H new ATOM 0 HA3 GLY A 11 22.037 2.655 1.273 1.00 0.00 H new ATOM 135 N CYS A 12 20.987 -0.274 2.398 1.00 0.00 N ATOM 136 CA CYS A 12 20.783 -1.054 3.614 1.00 0.00 C ATOM 137 C CYS A 12 20.773 -2.548 3.304 1.00 0.00 C ATOM 138 O CYS A 12 21.686 -3.064 2.657 1.00 0.00 O ATOM 139 CB CYS A 12 19.458 -0.652 4.252 1.00 0.00 C ATOM 140 SG CYS A 12 19.457 1.135 4.520 1.00 0.00 S ATOM 0 H CYS A 12 20.593 -0.690 1.554 1.00 0.00 H new ATOM 0 HA CYS A 12 21.603 -0.852 4.303 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.627 -0.937 3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.321 -1.175 5.198 1.00 0.00 H new ATOM 0 HG CYS A 12 20.667 1.594 4.392 1.00 0.00 H new ATOM 145 N GLY A 13 19.735 -3.238 3.765 1.00 0.00 N ATOM 146 CA GLY A 13 19.616 -4.670 3.529 1.00 0.00 C ATOM 147 C GLY A 13 18.188 -5.041 3.207 1.00 0.00 C ATOM 148 O GLY A 13 17.621 -5.970 3.783 1.00 0.00 O ATOM 0 H GLY A 13 18.969 -2.831 4.301 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.268 -4.963 2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 13 19.949 -5.218 4.410 1.00 0.00 H new ATOM 152 N TRP A 14 17.618 -4.310 2.268 1.00 0.00 N ATOM 153 CA TRP A 14 16.258 -4.559 1.847 1.00 0.00 C ATOM 154 C TRP A 14 16.181 -5.861 1.077 1.00 0.00 C ATOM 155 O TRP A 14 17.197 -6.410 0.650 1.00 0.00 O ATOM 156 CB TRP A 14 15.767 -3.404 0.976 1.00 0.00 C ATOM 157 CG TRP A 14 14.487 -2.888 1.538 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.192 -2.855 2.853 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.335 -2.335 0.839 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.922 -2.331 3.012 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.354 -1.990 1.797 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.047 -2.104 -0.518 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.128 -1.436 1.421 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.816 -1.546 -0.899 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.859 -1.213 0.068 1.00 0.00 C ATOM 0 H TRP A 14 18.078 -3.539 1.784 1.00 0.00 H new ATOM 0 HA TRP A 14 15.621 -4.636 2.728 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.513 -2.610 0.947 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.620 -3.741 -0.050 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.841 -3.184 3.651 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.461 -2.211 3.914 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.777 -2.357 -1.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.393 -1.182 2.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.606 -1.373 -1.944 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.914 -0.784 -0.232 1.00 0.00 H new ATOM 176 N LEU A 15 14.965 -6.345 0.900 1.00 0.00 N ATOM 177 CA LEU A 15 14.749 -7.581 0.176 1.00 0.00 C ATOM 178 C LEU A 15 15.151 -7.418 -1.286 1.00 0.00 C ATOM 179 O LEU A 15 14.932 -8.313 -2.103 1.00 0.00 O ATOM 180 CB LEU A 15 13.278 -7.975 0.278 1.00 0.00 C ATOM 181 CG LEU A 15 12.484 -7.276 -0.825 1.00 0.00 C ATOM 182 CD1 LEU A 15 10.989 -7.514 -0.607 1.00 0.00 C ATOM 183 CD2 LEU A 15 12.771 -5.773 -0.778 1.00 0.00 C ATOM 0 H LEU A 15 14.115 -5.901 1.247 1.00 0.00 H new ATOM 0 HA LEU A 15 15.365 -8.366 0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.173 -9.056 0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.884 -7.698 1.256 1.00 0.00 H new ATOM 0 HG LEU A 15 12.777 -7.676 -1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.423 -7.015 -1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.783 -8.584 -0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.694 -7.112 0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.207 -5.270 -1.563 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.475 -5.376 0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.837 -5.601 -0.930 1.00 0.00 H new ATOM 206 N GLY A 17 17.933 -7.013 -4.214 1.00 0.00 N ATOM 207 CA GLY A 17 19.314 -7.384 -4.489 1.00 0.00 C ATOM 208 C GLY A 17 20.212 -6.156 -4.424 1.00 0.00 C ATOM 209 O GLY A 17 20.372 -5.438 -5.413 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.649 -8.127 -3.766 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.385 -7.844 -5.475 1.00 0.00 H new ATOM 213 N LEU A 18 20.791 -5.915 -3.253 1.00 0.00 N ATOM 214 CA LEU A 18 21.667 -4.765 -3.067 1.00 0.00 C ATOM 215 C LEU A 18 20.839 -3.480 -3.030 1.00 0.00 C ATOM 216 O LEU A 18 21.346 -2.389 -3.286 1.00 0.00 O ATOM 217 CB LEU A 18 22.688 -4.706 -4.210 1.00 0.00 C ATOM 218 CG LEU A 18 23.715 -3.603 -3.941 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.419 -3.875 -2.611 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.753 -3.594 -5.067 1.00 0.00 C ATOM 0 H LEU A 18 20.671 -6.496 -2.424 1.00 0.00 H new ATOM 0 HA LEU A 18 22.199 -4.865 -2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 18 23.192 -5.667 -4.308 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.178 -4.516 -5.154 1.00 0.00 H new ATOM 0 HG LEU A 18 23.210 -2.638 -3.896 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.150 -3.090 -2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.684 -3.890 -1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.926 -4.839 -2.658 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.486 -2.810 -4.879 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.256 -4.560 -5.106 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.256 -3.406 -6.019 1.00 0.00 H new ATOM 232 N CYS A 19 19.555 -3.619 -2.704 1.00 0.00 N ATOM 233 CA CYS A 19 18.662 -2.467 -2.629 1.00 0.00 C ATOM 234 C CYS A 19 18.399 -1.902 -4.025 1.00 0.00 C ATOM 235 O CYS A 19 19.098 -2.239 -4.980 1.00 0.00 O ATOM 236 CB CYS A 19 19.279 -1.389 -1.731 1.00 0.00 C ATOM 237 SG CYS A 19 18.783 0.253 -2.300 1.00 0.00 S ATOM 0 H CYS A 19 19.113 -4.513 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 19 17.712 -2.787 -2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 19 18.959 -1.537 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.366 -1.473 -1.743 1.00 0.00 H new ATOM 0 HG CYS A 19 19.265 1.154 -1.497 1.00 0.00 H new ATOM 242 N VAL A 20 17.391 -1.042 -4.134 1.00 0.00 N ATOM 243 CA VAL A 20 17.051 -0.438 -5.416 1.00 0.00 C ATOM 244 C VAL A 20 17.243 1.074 -5.361 1.00 0.00 C ATOM 245 O VAL A 20 16.779 1.736 -4.433 1.00 0.00 O ATOM 246 CB VAL A 20 15.596 -0.755 -5.773 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.158 0.116 -6.951 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.475 -2.230 -6.158 1.00 0.00 C ATOM 0 H VAL A 20 16.800 -0.750 -3.356 1.00 0.00 H new ATOM 0 HA VAL A 20 17.711 -0.851 -6.179 1.00 0.00 H new ATOM 0 HB VAL A 20 14.959 -0.550 -4.913 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.122 -0.110 -7.205 1.00 0.00 H new ATOM 0 HG12 VAL A 20 15.244 1.168 -6.678 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.795 -0.088 -7.811 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.439 -2.456 -6.412 1.00 0.00 H new ATOM 0 HG22 VAL A 20 16.113 -2.435 -7.018 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.787 -2.852 -5.319 1.00 0.00 H new