USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 hydrogens (3 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 Set 1.1: A 128 SER OG : rot 12:sc= 0.17 USER MOD Set 1.2: A 131 THR OG1 : rot 107:sc= 0.36 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0.098) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 0.985 -1.338 10.604 1.00 0.00 C HETATM 2 O ACE A 127 2.143 -1.743 10.470 1.00 0.00 O HETATM 3 CH3 ACE A 127 0.605 -0.459 11.795 1.00 0.00 C HETATM 0 H1 ACE A 127 0.230 0.499 11.435 1.00 0.00 H new HETATM 0 H2 ACE A 127 -0.169 -0.955 12.381 1.00 0.00 H new HETATM 0 H3 ACE A 127 1.483 -0.293 12.420 1.00 0.00 H new ATOM 7 N SER A 128 -0.010 -1.614 9.747 1.00 0.00 N ATOM 8 CA SER A 128 0.177 -2.450 8.529 1.00 0.00 C ATOM 9 C SER A 128 0.615 -1.607 7.292 1.00 0.00 C ATOM 10 O SER A 128 0.428 -0.385 7.241 1.00 0.00 O ATOM 11 CB SER A 128 -1.139 -3.225 8.261 1.00 0.00 C ATOM 12 OG SER A 128 -2.227 -2.358 7.947 1.00 0.00 O ATOM 0 H SER A 128 -0.963 -1.272 9.868 1.00 0.00 H new ATOM 0 HA SER A 128 0.990 -3.156 8.702 1.00 0.00 H new ATOM 0 HB2 SER A 128 -0.985 -3.923 7.438 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.393 -3.819 9.139 1.00 0.00 H new ATOM 0 HG SER A 128 -1.887 -1.455 7.778 1.00 0.00 H new ATOM 18 N CYS A 129 1.180 -2.290 6.275 1.00 0.00 N ATOM 19 CA CYS A 129 1.579 -1.648 4.989 1.00 0.00 C ATOM 20 C CYS A 129 0.352 -1.137 4.169 1.00 0.00 C ATOM 21 O CYS A 129 0.295 0.061 3.879 1.00 0.00 O ATOM 22 CB CYS A 129 2.460 -2.625 4.182 1.00 0.00 C ATOM 23 SG CYS A 129 3.069 -1.815 2.691 1.00 0.00 S ATOM 0 H CYS A 129 1.374 -3.291 6.313 1.00 0.00 H new ATOM 0 HA CYS A 129 2.163 -0.756 5.214 1.00 0.00 H new ATOM 0 HB2 CYS A 129 3.299 -2.961 4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.885 -3.512 3.915 1.00 0.00 H new ATOM 28 N ALA A 130 -0.624 -2.012 3.837 1.00 0.00 N ATOM 29 CA ALA A 130 -1.879 -1.602 3.162 1.00 0.00 C ATOM 30 C ALA A 130 -2.930 -1.193 4.229 1.00 0.00 C ATOM 31 O ALA A 130 -3.435 -2.039 4.976 1.00 0.00 O ATOM 32 CB ALA A 130 -2.389 -2.757 2.282 1.00 0.00 C ATOM 0 H ALA A 130 -0.567 -3.013 4.026 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.696 -0.741 2.519 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.312 -2.456 1.786 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.637 -3.003 1.532 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.580 -3.631 2.904 1.00 0.00 H new ATOM 38 N THR A 131 -3.224 0.118 4.301 1.00 0.00 N ATOM 39 CA THR A 131 -4.157 0.694 5.310 1.00 0.00 C ATOM 40 C THR A 131 -5.169 1.597 4.537 1.00 0.00 C ATOM 41 O THR A 131 -6.285 1.142 4.270 1.00 0.00 O ATOM 42 CB THR A 131 -3.335 1.378 6.452 1.00 0.00 C ATOM 43 OG1 THR A 131 -2.452 0.437 7.056 1.00 0.00 O ATOM 44 CG2 THR A 131 -4.202 1.957 7.582 1.00 0.00 C ATOM 0 H THR A 131 -2.828 0.813 3.668 1.00 0.00 H new ATOM 0 HA THR A 131 -4.754 -0.052 5.835 1.00 0.00 H new ATOM 0 HB THR A 131 -2.803 2.195 5.966 1.00 0.00 H new ATOM 0 HG1 THR A 131 -1.532 0.625 6.776 1.00 0.00 H new ATOM 0 HG21 THR A 131 -3.560 2.414 8.335 1.00 0.00 H new ATOM 0 HG22 THR A 131 -4.876 2.710 7.174 1.00 0.00 H new ATOM 0 HG23 THR A 131 -4.785 1.158 8.039 1.00 0.00 H new ATOM 52 N THR A 132 -4.790 2.841 4.173 1.00 0.00 N ATOM 53 CA THR A 132 -5.653 3.772 3.389 1.00 0.00 C ATOM 54 C THR A 132 -5.248 3.635 1.891 1.00 0.00 C ATOM 55 O THR A 132 -4.056 3.632 1.566 1.00 0.00 O ATOM 56 CB THR A 132 -5.488 5.232 3.914 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.742 5.282 5.316 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.438 6.249 3.257 1.00 0.00 C ATOM 0 H THR A 132 -3.879 3.235 4.411 1.00 0.00 H new ATOM 0 HA THR A 132 -6.708 3.522 3.500 1.00 0.00 H new ATOM 0 HB THR A 132 -4.463 5.505 3.664 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.634 6.202 5.635 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.259 7.239 3.677 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.258 6.273 2.182 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.471 5.956 3.445 1.00 0.00 H new ATOM 66 N VAL A 133 -6.252 3.553 0.992 1.00 0.00 N ATOM 67 CA VAL A 133 -6.032 3.322 -0.469 1.00 0.00 C ATOM 68 C VAL A 133 -5.486 4.605 -1.187 1.00 0.00 C ATOM 69 O VAL A 133 -6.229 5.428 -1.728 1.00 0.00 O ATOM 70 CB VAL A 133 -7.329 2.690 -1.090 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.615 3.554 -1.065 1.00 0.00 C ATOM 72 CG2 VAL A 133 -7.087 2.151 -2.518 1.00 0.00 C ATOM 0 H VAL A 133 -7.235 3.643 1.247 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.235 2.595 -0.627 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.534 1.870 -0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.434 3.000 -1.524 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.872 3.794 -0.033 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.445 4.476 -1.620 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -8.011 1.723 -2.907 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.764 2.967 -3.165 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -6.315 1.382 -2.491 1.00 0.00 H new ATOM 82 N ASP A 134 -4.149 4.725 -1.164 1.00 0.00 N ATOM 83 CA ASP A 134 -3.379 5.853 -1.745 1.00 0.00 C ATOM 84 C ASP A 134 -1.917 5.336 -1.840 1.00 0.00 C ATOM 85 O ASP A 134 -1.332 4.901 -0.838 1.00 0.00 O ATOM 86 CB ASP A 134 -3.395 7.148 -0.878 1.00 0.00 C ATOM 87 CG ASP A 134 -4.683 7.976 -0.918 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.515 7.978 -0.011 1.00 0.00 O ATOM 89 OD2 ASP A 134 -4.795 8.708 -2.072 1.00 0.00 O ATOM 0 H ASP A 134 -3.550 4.023 -0.730 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.823 6.135 -2.700 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.200 6.869 0.157 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.569 7.784 -1.198 1.00 0.00 H new ATOM 95 N ALA A 135 -1.311 5.424 -3.039 1.00 0.00 N ATOM 96 CA ALA A 135 0.110 5.019 -3.257 1.00 0.00 C ATOM 97 C ALA A 135 1.171 5.841 -2.452 1.00 0.00 C ATOM 98 O ALA A 135 2.121 5.245 -1.937 1.00 0.00 O ATOM 99 CB ALA A 135 0.408 5.088 -4.767 1.00 0.00 C ATOM 0 H ALA A 135 -1.775 5.771 -3.878 1.00 0.00 H new ATOM 0 HA ALA A 135 0.207 4.004 -2.871 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.442 4.796 -4.947 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.259 4.411 -5.301 1.00 0.00 H new ATOM 0 HB3 ALA A 135 0.252 6.106 -5.123 1.00 0.00 H new ATOM 105 N LYS A 136 0.999 7.176 -2.318 1.00 0.00 N ATOM 106 CA LYS A 136 1.851 8.034 -1.441 1.00 0.00 C ATOM 107 C LYS A 136 1.701 7.783 0.101 1.00 0.00 C ATOM 108 O LYS A 136 2.664 8.023 0.835 1.00 0.00 O ATOM 109 CB LYS A 136 1.654 9.537 -1.814 1.00 0.00 C ATOM 110 CG LYS A 136 0.239 10.156 -1.978 1.00 0.00 C ATOM 111 CD LYS A 136 -0.593 10.336 -0.693 1.00 0.00 C ATOM 112 CE LYS A 136 -1.920 11.077 -0.939 1.00 0.00 C ATOM 113 NZ LYS A 136 -2.715 11.182 0.298 1.00 0.00 N ATOM 0 H LYS A 136 0.271 7.694 -2.810 1.00 0.00 H new ATOM 0 HA LYS A 136 2.880 7.737 -1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.169 10.122 -1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 136 2.182 9.702 -2.753 1.00 0.00 H new ATOM 0 HG2 LYS A 136 0.348 11.132 -2.452 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -0.329 9.529 -2.665 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.803 9.357 -0.262 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.005 10.888 0.041 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -1.715 12.075 -1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.496 10.551 -1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.603 11.686 0.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.931 10.229 0.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -2.173 11.705 1.015 1.00 0.00 H new ATOM 126 N PHE A 137 0.542 7.287 0.585 1.00 0.00 N ATOM 127 CA PHE A 137 0.335 6.899 2.008 1.00 0.00 C ATOM 128 C PHE A 137 1.016 5.533 2.345 1.00 0.00 C ATOM 129 O PHE A 137 1.767 5.453 3.322 1.00 0.00 O ATOM 130 CB PHE A 137 -1.200 6.884 2.280 1.00 0.00 C ATOM 131 CG PHE A 137 -1.608 6.746 3.759 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.727 5.482 4.354 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.889 7.888 4.518 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.112 5.367 5.688 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.280 7.768 5.850 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.391 6.509 6.433 1.00 0.00 C ATOM 0 H PHE A 137 -0.283 7.142 0.003 1.00 0.00 H new ATOM 0 HA PHE A 137 0.812 7.625 2.666 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.631 7.805 1.886 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.643 6.060 1.720 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.519 4.594 3.776 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.802 8.867 4.069 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.194 4.391 6.144 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.497 8.653 6.430 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.694 6.418 7.466 1.00 0.00 H new ATOM 146 N ARG A 138 0.737 4.478 1.552 1.00 0.00 N ATOM 147 CA ARG A 138 1.254 3.108 1.786 1.00 0.00 C ATOM 148 C ARG A 138 2.779 2.990 1.436 1.00 0.00 C ATOM 149 O ARG A 138 3.171 3.510 0.383 1.00 0.00 O ATOM 150 CB ARG A 138 0.476 2.096 0.907 1.00 0.00 C ATOM 151 CG ARG A 138 -1.032 1.964 1.217 1.00 0.00 C ATOM 152 CD ARG A 138 -1.741 1.036 0.217 1.00 0.00 C ATOM 153 NE ARG A 138 -3.137 0.771 0.635 1.00 0.00 N ATOM 154 CZ ARG A 138 -4.004 -0.001 -0.045 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.722 -0.593 -1.204 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.206 -0.180 0.470 1.00 0.00 N ATOM 0 H ARG A 138 0.143 4.550 0.726 1.00 0.00 H new ATOM 0 HA ARG A 138 1.119 2.889 2.845 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.590 2.386 -0.137 1.00 0.00 H new ATOM 0 HB3 ARG A 138 0.939 1.115 1.017 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -1.163 1.577 2.228 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.496 2.950 1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.735 1.491 -0.774 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.196 0.095 0.140 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.464 1.204 1.499 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.802 -0.473 -1.627 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.426 -1.166 -1.668 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.452 0.261 1.356 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.889 -0.759 -0.018 1.00 0.00 H new ATOM 169 N PRO A 139 3.658 2.297 2.226 1.00 0.00 N ATOM 170 CA PRO A 139 5.097 2.119 1.892 1.00 0.00 C ATOM 171 C PRO A 139 5.326 1.308 0.580 1.00 0.00 C ATOM 172 O PRO A 139 4.973 0.125 0.489 1.00 0.00 O ATOM 173 CB PRO A 139 5.667 1.416 3.140 1.00 0.00 C ATOM 174 CG PRO A 139 4.695 1.744 4.272 1.00 0.00 C ATOM 175 CD PRO A 139 3.336 1.802 3.578 1.00 0.00 C ATOM 0 HA PRO A 139 5.595 3.065 1.679 1.00 0.00 H new ATOM 0 HB2 PRO A 139 5.740 0.340 2.985 1.00 0.00 H new ATOM 0 HB3 PRO A 139 6.671 1.774 3.368 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.715 0.981 5.050 1.00 0.00 H new ATOM 0 HG3 PRO A 139 4.942 2.692 4.749 1.00 0.00 H new ATOM 0 HD2 PRO A 139 2.861 0.821 3.543 1.00 0.00 H new ATOM 0 HD3 PRO A 139 2.649 2.471 4.097 1.00 0.00 H new ATOM 183 N ASN A 140 5.897 1.983 -0.435 1.00 0.00 N ATOM 184 CA ASN A 140 6.036 1.425 -1.808 1.00 0.00 C ATOM 185 C ASN A 140 7.178 0.371 -1.861 1.00 0.00 C ATOM 186 O ASN A 140 8.350 0.678 -1.617 1.00 0.00 O ATOM 187 CB ASN A 140 6.284 2.569 -2.833 1.00 0.00 C ATOM 188 CG ASN A 140 5.115 3.564 -3.017 1.00 0.00 C ATOM 189 OD1 ASN A 140 5.060 4.609 -2.369 1.00 0.00 O ATOM 190 ND2 ASN A 140 4.165 3.263 -3.890 1.00 0.00 N ATOM 0 H ASN A 140 6.275 2.925 -0.336 1.00 0.00 H new ATOM 0 HA ASN A 140 5.106 0.923 -2.075 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.167 3.127 -2.522 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.514 2.123 -3.801 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.380 3.899 -4.029 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.218 2.395 -4.423 1.00 0.00 H new ATOM 197 N GLY A 141 6.787 -0.879 -2.157 1.00 0.00 N ATOM 198 CA GLY A 141 7.701 -2.046 -2.142 1.00 0.00 C ATOM 199 C GLY A 141 7.969 -2.628 -0.731 1.00 0.00 C ATOM 200 O GLY A 141 9.134 -2.830 -0.377 1.00 0.00 O ATOM 0 H GLY A 141 5.829 -1.115 -2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.281 -2.830 -2.772 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.652 -1.754 -2.588 1.00 0.00 H new ATOM 204 N CYS A 142 6.904 -2.922 0.044 1.00 0.00 N ATOM 205 CA CYS A 142 7.022 -3.499 1.405 1.00 0.00 C ATOM 206 C CYS A 142 6.835 -5.040 1.382 1.00 0.00 C ATOM 207 O CYS A 142 5.892 -5.564 0.776 1.00 0.00 O ATOM 208 CB CYS A 142 5.980 -2.824 2.314 1.00 0.00 C ATOM 209 SG CYS A 142 4.295 -3.044 1.700 1.00 0.00 S ATOM 0 H CYS A 142 5.940 -2.768 -0.252 1.00 0.00 H new ATOM 0 HA CYS A 142 8.022 -3.311 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 142 6.055 -3.237 3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 142 6.201 -1.759 2.390 1.00 0.00 H new ATOM 214 N THR A 143 7.743 -5.750 2.077 1.00 0.00 N ATOM 215 CA THR A 143 7.717 -7.235 2.179 1.00 0.00 C ATOM 216 C THR A 143 7.034 -7.589 3.533 1.00 0.00 C ATOM 217 O THR A 143 7.630 -7.431 4.605 1.00 0.00 O ATOM 218 CB THR A 143 9.166 -7.799 2.047 1.00 0.00 C ATOM 219 OG1 THR A 143 9.735 -7.387 0.806 1.00 0.00 O ATOM 220 CG2 THR A 143 9.240 -9.336 2.078 1.00 0.00 C ATOM 0 H THR A 143 8.516 -5.319 2.585 1.00 0.00 H new ATOM 0 HA THR A 143 7.146 -7.695 1.373 1.00 0.00 H new ATOM 0 HB THR A 143 9.708 -7.407 2.908 1.00 0.00 H new ATOM 0 HG1 THR A 143 10.645 -7.742 0.729 1.00 0.00 H new ATOM 0 HG21 THR A 143 10.279 -9.652 1.981 1.00 0.00 H new ATOM 0 HG22 THR A 143 8.836 -9.701 3.022 1.00 0.00 H new ATOM 0 HG23 THR A 143 8.658 -9.745 1.252 1.00 0.00 H new ATOM 228 N ASP A 144 5.774 -8.057 3.458 1.00 0.00 N ATOM 229 CA ASP A 144 4.956 -8.384 4.654 1.00 0.00 C ATOM 230 C ASP A 144 3.998 -9.541 4.287 1.00 0.00 C ATOM 231 O ASP A 144 3.122 -9.466 3.423 1.00 0.00 O ATOM 232 CB ASP A 144 4.217 -7.133 5.219 1.00 0.00 C ATOM 233 CG ASP A 144 3.226 -6.399 4.292 1.00 0.00 C ATOM 234 OD1 ASP A 144 2.006 -6.543 4.356 1.00 0.00 O ATOM 235 OD2 ASP A 144 3.861 -5.575 3.400 1.00 0.00 O ATOM 236 OXT ASP A 144 4.234 -10.665 5.039 1.00 0.00 O ATOM 0 H ASP A 144 5.291 -8.220 2.574 1.00 0.00 H new ATOM 0 HA ASP A 144 5.605 -8.712 5.466 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.674 -7.441 6.112 1.00 0.00 H new ATOM 0 HB3 ASP A 144 4.972 -6.414 5.537 1.00 0.00 H new TER 243 ASP A 144