USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 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 GLU N :NH3+ 139:sc= -0.245 (180deg=-2.47!) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 6 GLN : amide:sc= -0.617 K(o=-0.62,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.105 -2.995 0.122 1.00 73.13 N ATOM 2 CA GLU A 1 3.481 -2.518 -1.186 1.00 11.14 C ATOM 3 C GLU A 1 3.113 -3.565 -2.238 1.00 53.13 C ATOM 4 O GLU A 1 2.970 -4.753 -1.927 1.00 15.12 O ATOM 5 CB GLU A 1 5.001 -2.210 -1.218 1.00 11.14 C ATOM 6 CG GLU A 1 5.542 -1.695 -2.556 1.00 14.13 C ATOM 7 CD GLU A 1 4.882 -0.409 -3.026 1.00 64.51 C ATOM 8 OE1 GLU A 1 5.547 0.642 -3.029 1.00 53.42 O ATOM 9 OE2 GLU A 1 3.689 -0.432 -3.418 1.00 51.42 O ATOM 0 H1 GLU A 1 3.851 -2.757 0.806 1.00 73.13 H new ATOM 0 H2 GLU A 1 2.213 -2.546 0.412 1.00 73.13 H new ATOM 0 H3 GLU A 1 2.979 -4.027 0.092 1.00 73.13 H new ATOM 0 HA GLU A 1 2.942 -1.597 -1.410 1.00 11.14 H new ATOM 0 HB2 GLU A 1 5.220 -1.470 -0.448 1.00 11.14 H new ATOM 0 HB3 GLU A 1 5.543 -3.117 -0.952 1.00 11.14 H new ATOM 0 HG2 GLU A 1 6.616 -1.530 -2.465 1.00 14.13 H new ATOM 0 HG3 GLU A 1 5.401 -2.464 -3.315 1.00 14.13 H new ATOM 16 N CYS A 2 2.922 -3.115 -3.431 1.00 23.23 N ATOM 17 CA CYS A 2 2.655 -3.955 -4.544 1.00 21.22 C ATOM 18 C CYS A 2 3.616 -3.603 -5.639 1.00 32.32 C ATOM 19 O CYS A 2 4.430 -2.690 -5.488 1.00 65.21 O ATOM 20 CB CYS A 2 1.217 -3.810 -5.040 1.00 72.14 C ATOM 21 SG CYS A 2 -0.061 -4.398 -3.885 1.00 41.12 S ATOM 0 H CYS A 2 2.949 -2.122 -3.664 1.00 23.23 H new ATOM 0 HA CYS A 2 2.781 -4.994 -4.238 1.00 21.22 H new ATOM 0 HB2 CYS A 2 1.029 -2.759 -5.261 1.00 72.14 H new ATOM 0 HB3 CYS A 2 1.116 -4.356 -5.978 1.00 72.14 H new ATOM 26 N CYS A 3 3.543 -4.300 -6.716 1.00 73.44 N ATOM 27 CA CYS A 3 4.404 -4.055 -7.815 1.00 70.43 C ATOM 28 C CYS A 3 3.665 -4.183 -9.113 1.00 4.11 C ATOM 29 O CYS A 3 3.207 -5.260 -9.471 1.00 73.21 O ATOM 30 CB CYS A 3 5.652 -4.940 -7.748 1.00 62.44 C ATOM 31 SG CYS A 3 5.420 -6.611 -7.029 1.00 51.14 S ATOM 0 H CYS A 3 2.880 -5.061 -6.860 1.00 73.44 H new ATOM 0 HA CYS A 3 4.756 -3.025 -7.757 1.00 70.43 H new ATOM 0 HB2 CYS A 3 6.047 -5.053 -8.758 1.00 62.44 H new ATOM 0 HB3 CYS A 3 6.411 -4.418 -7.165 1.00 62.44 H new ATOM 36 N HIS A 4 3.521 -3.061 -9.797 1.00 43.25 N ATOM 37 CA HIS A 4 2.818 -2.957 -11.084 1.00 55.21 C ATOM 38 C HIS A 4 3.495 -3.851 -12.135 1.00 32.01 C ATOM 39 O HIS A 4 2.884 -4.245 -13.125 1.00 23.23 O ATOM 40 CB HIS A 4 2.828 -1.483 -11.541 1.00 43.15 C ATOM 41 CG HIS A 4 2.052 -1.188 -12.793 1.00 53.45 C ATOM 42 ND1 HIS A 4 2.608 -1.229 -14.045 1.00 65.14 N ATOM 43 CD2 HIS A 4 0.761 -0.827 -12.972 1.00 50.12 C ATOM 44 CE1 HIS A 4 1.704 -0.902 -14.938 1.00 34.20 C ATOM 45 NE2 HIS A 4 0.573 -0.655 -14.319 1.00 43.23 N ATOM 0 H HIS A 4 3.896 -2.169 -9.473 1.00 43.25 H new ATOM 0 HA HIS A 4 1.788 -3.294 -10.968 1.00 55.21 H new ATOM 0 HB2 HIS A 4 2.429 -0.868 -10.734 1.00 43.15 H new ATOM 0 HB3 HIS A 4 3.862 -1.176 -11.695 1.00 43.15 H new ATOM 0 HD2 HIS A 4 0.018 -0.698 -12.199 1.00 50.12 H new ATOM 0 HE1 HIS A 4 1.864 -0.845 -16.005 1.00 34.20 H new ATOM 0 HE2 HIS A 4 -0.301 -0.380 -14.766 1.00 43.23 H new ATOM 54 N ARG A 5 4.751 -4.153 -11.889 1.00 42.52 N ATOM 55 CA ARG A 5 5.561 -5.014 -12.734 1.00 22.21 C ATOM 56 C ARG A 5 5.092 -6.485 -12.651 1.00 12.55 C ATOM 57 O ARG A 5 5.407 -7.304 -13.522 1.00 45.04 O ATOM 58 CB ARG A 5 7.033 -4.866 -12.306 1.00 44.32 C ATOM 59 CG ARG A 5 8.024 -5.773 -13.000 1.00 71.22 C ATOM 60 CD ARG A 5 9.431 -5.488 -12.518 1.00 63.33 C ATOM 61 NE ARG A 5 10.386 -6.485 -13.000 1.00 13.24 N ATOM 62 CZ ARG A 5 11.677 -6.260 -13.273 1.00 23.50 C ATOM 63 NH1 ARG A 5 12.149 -5.014 -13.338 1.00 44.51 N ATOM 64 NH2 ARG A 5 12.477 -7.290 -13.540 1.00 52.32 N ATOM 0 H ARG A 5 5.254 -3.799 -11.075 1.00 42.52 H new ATOM 0 HA ARG A 5 5.453 -4.714 -13.776 1.00 22.21 H new ATOM 0 HB2 ARG A 5 7.337 -3.833 -12.475 1.00 44.32 H new ATOM 0 HB3 ARG A 5 7.098 -5.045 -11.233 1.00 44.32 H new ATOM 0 HG2 ARG A 5 7.771 -6.815 -12.805 1.00 71.22 H new ATOM 0 HG3 ARG A 5 7.966 -5.627 -14.079 1.00 71.22 H new ATOM 0 HD2 ARG A 5 9.737 -4.498 -12.857 1.00 63.33 H new ATOM 0 HD3 ARG A 5 9.445 -5.470 -11.428 1.00 63.33 H new ATOM 0 HE ARG A 5 10.038 -7.434 -13.140 1.00 13.24 H new ATOM 0 HH11 ARG A 5 11.525 -4.223 -13.179 1.00 44.51 H new ATOM 0 HH12 ARG A 5 13.134 -4.852 -13.547 1.00 44.51 H new ATOM 0 HH21 ARG A 5 12.105 -8.240 -13.535 1.00 52.32 H new ATOM 0 HH22 ARG A 5 13.462 -7.130 -13.749 1.00 52.32 H new ATOM 78 N GLN A 6 4.330 -6.801 -11.621 1.00 74.44 N ATOM 79 CA GLN A 6 3.830 -8.151 -11.406 1.00 32.11 C ATOM 80 C GLN A 6 2.344 -8.120 -11.096 1.00 53.32 C ATOM 81 O GLN A 6 1.718 -7.057 -11.116 1.00 12.44 O ATOM 82 CB GLN A 6 4.573 -8.840 -10.256 1.00 25.44 C ATOM 83 CG GLN A 6 6.042 -9.103 -10.518 1.00 20.43 C ATOM 84 CD GLN A 6 6.701 -9.910 -9.419 1.00 22.43 C ATOM 85 OE1 GLN A 6 7.632 -10.675 -9.678 1.00 2.45 O ATOM 86 NE2 GLN A 6 6.242 -9.764 -8.200 1.00 43.04 N ATOM 0 H GLN A 6 4.039 -6.132 -10.909 1.00 74.44 H new ATOM 0 HA GLN A 6 4.001 -8.717 -12.322 1.00 32.11 H new ATOM 0 HB2 GLN A 6 4.482 -8.223 -9.362 1.00 25.44 H new ATOM 0 HB3 GLN A 6 4.081 -9.788 -10.040 1.00 25.44 H new ATOM 0 HG2 GLN A 6 6.148 -9.633 -11.465 1.00 20.43 H new ATOM 0 HG3 GLN A 6 6.563 -8.152 -10.625 1.00 20.43 H new ATOM 0 HE21 GLN A 6 5.470 -9.122 -8.019 1.00 43.04 H new ATOM 0 HE22 GLN A 6 6.657 -10.292 -7.432 1.00 43.04 H new ATOM 95 N LEU A 7 1.783 -9.271 -10.812 1.00 12.21 N ATOM 96 CA LEU A 7 0.387 -9.388 -10.465 1.00 51.00 C ATOM 97 C LEU A 7 0.278 -9.461 -8.950 1.00 45.55 C ATOM 98 O LEU A 7 -0.542 -8.768 -8.329 1.00 63.32 O ATOM 99 CB LEU A 7 -0.206 -10.649 -11.087 1.00 34.12 C ATOM 100 CG LEU A 7 -1.717 -10.832 -10.939 1.00 41.43 C ATOM 101 CD1 LEU A 7 -2.472 -9.708 -11.630 1.00 21.51 C ATOM 102 CD2 LEU A 7 -2.140 -12.179 -11.491 1.00 34.05 C ATOM 0 H LEU A 7 2.286 -10.159 -10.815 1.00 12.21 H new ATOM 0 HA LEU A 7 -0.164 -8.527 -10.843 1.00 51.00 H new ATOM 0 HB2 LEU A 7 0.036 -10.653 -12.150 1.00 34.12 H new ATOM 0 HB3 LEU A 7 0.288 -11.514 -10.644 1.00 34.12 H new ATOM 0 HG LEU A 7 -1.963 -10.798 -9.878 1.00 41.43 H new ATOM 0 HD11 LEU A 7 -3.544 -9.862 -11.510 1.00 21.51 H new ATOM 0 HD12 LEU A 7 -2.191 -8.753 -11.185 1.00 21.51 H new ATOM 0 HD13 LEU A 7 -2.223 -9.701 -12.691 1.00 21.51 H new ATOM 0 HD21 LEU A 7 -3.218 -12.296 -11.379 1.00 34.05 H new ATOM 0 HD22 LEU A 7 -1.876 -12.239 -12.547 1.00 34.05 H new ATOM 0 HD23 LEU A 7 -1.630 -12.972 -10.944 1.00 34.05 H new ATOM 114 N LEU A 8 1.137 -10.270 -8.370 1.00 1.51 N ATOM 115 CA LEU A 8 1.214 -10.450 -6.937 1.00 42.04 C ATOM 116 C LEU A 8 1.844 -9.181 -6.340 1.00 40.55 C ATOM 117 O LEU A 8 2.488 -8.411 -7.070 1.00 41.52 O ATOM 118 CB LEU A 8 2.087 -11.681 -6.630 1.00 14.14 C ATOM 119 CG LEU A 8 2.110 -12.175 -5.180 1.00 13.52 C ATOM 120 CD1 LEU A 8 0.742 -12.701 -4.773 1.00 32.31 C ATOM 121 CD2 LEU A 8 3.176 -13.246 -4.995 1.00 34.12 C ATOM 0 H LEU A 8 1.813 -10.830 -8.889 1.00 1.51 H new ATOM 0 HA LEU A 8 0.226 -10.611 -6.506 1.00 42.04 H new ATOM 0 HB2 LEU A 8 1.749 -12.502 -7.262 1.00 14.14 H new ATOM 0 HB3 LEU A 8 3.111 -11.452 -6.926 1.00 14.14 H new ATOM 0 HG LEU A 8 2.358 -11.333 -4.534 1.00 13.52 H new ATOM 0 HD11 LEU A 8 0.778 -13.047 -3.740 1.00 32.31 H new ATOM 0 HD12 LEU A 8 0.004 -11.904 -4.863 1.00 32.31 H new ATOM 0 HD13 LEU A 8 0.462 -13.529 -5.424 1.00 32.31 H new ATOM 0 HD21 LEU A 8 3.176 -13.584 -3.959 1.00 34.12 H new ATOM 0 HD22 LEU A 8 2.962 -14.089 -5.652 1.00 34.12 H new ATOM 0 HD23 LEU A 8 4.154 -12.833 -5.242 1.00 34.12 H new ATOM 133 N CYS A 9 1.729 -8.968 -5.057 1.00 50.52 N ATOM 134 CA CYS A 9 2.251 -7.756 -4.476 1.00 12.21 C ATOM 135 C CYS A 9 3.513 -8.046 -3.727 1.00 43.52 C ATOM 136 O CYS A 9 3.542 -8.846 -2.799 1.00 51.20 O ATOM 137 CB CYS A 9 1.233 -7.107 -3.528 1.00 3.21 C ATOM 138 SG CYS A 9 -0.231 -6.375 -4.340 1.00 10.44 S ATOM 0 H CYS A 9 1.284 -9.608 -4.399 1.00 50.52 H new ATOM 0 HA CYS A 9 2.457 -7.060 -5.289 1.00 12.21 H new ATOM 0 HB2 CYS A 9 0.895 -7.858 -2.814 1.00 3.21 H new ATOM 0 HB3 CYS A 9 1.738 -6.329 -2.956 1.00 3.21 H new ATOM 143 N CYS A 10 4.560 -7.416 -4.158 1.00 72.23 N ATOM 144 CA CYS A 10 5.841 -7.579 -3.565 1.00 10.02 C ATOM 145 C CYS A 10 6.251 -6.262 -2.924 1.00 74.10 C ATOM 146 O CYS A 10 6.097 -5.192 -3.531 1.00 22.43 O ATOM 147 CB CYS A 10 6.862 -8.056 -4.628 1.00 12.24 C ATOM 148 SG CYS A 10 7.186 -6.898 -6.038 1.00 73.40 S ATOM 0 H CYS A 10 4.544 -6.765 -4.943 1.00 72.23 H new ATOM 0 HA CYS A 10 5.810 -8.344 -2.789 1.00 10.02 H new ATOM 0 HB2 CYS A 10 7.809 -8.257 -4.126 1.00 12.24 H new ATOM 0 HB3 CYS A 10 6.511 -9.003 -5.038 1.00 12.24 H new ATOM 153 N LEU A 11 6.723 -6.324 -1.698 1.00 23.13 N ATOM 154 CA LEU A 11 7.107 -5.134 -0.973 1.00 53.43 C ATOM 155 C LEU A 11 8.514 -4.745 -1.342 1.00 53.45 C ATOM 156 O LEU A 11 9.477 -5.406 -0.953 1.00 75.20 O ATOM 157 CB LEU A 11 6.975 -5.299 0.563 1.00 33.11 C ATOM 158 CG LEU A 11 5.548 -5.413 1.159 1.00 55.33 C ATOM 159 CD1 LEU A 11 4.845 -6.706 0.755 1.00 2.34 C ATOM 160 CD2 LEU A 11 5.597 -5.282 2.674 1.00 10.51 C ATOM 0 H LEU A 11 6.850 -7.193 -1.180 1.00 23.13 H new ATOM 0 HA LEU A 11 6.417 -4.341 -1.261 1.00 53.43 H new ATOM 0 HB2 LEU A 11 7.531 -6.191 0.853 1.00 33.11 H new ATOM 0 HB3 LEU A 11 7.468 -4.449 1.035 1.00 33.11 H new ATOM 0 HG LEU A 11 4.961 -4.593 0.745 1.00 55.33 H new ATOM 0 HD11 LEU A 11 3.850 -6.734 1.200 1.00 2.34 H new ATOM 0 HD12 LEU A 11 4.758 -6.749 -0.331 1.00 2.34 H new ATOM 0 HD13 LEU A 11 5.424 -7.560 1.107 1.00 2.34 H new ATOM 0 HD21 LEU A 11 4.588 -5.364 3.079 1.00 10.51 H new ATOM 0 HD22 LEU A 11 6.220 -6.075 3.088 1.00 10.51 H new ATOM 0 HD23 LEU A 11 6.018 -4.313 2.942 1.00 10.51 H new ATOM 172 N ARG A 12 8.630 -3.717 -2.123 1.00 45.24 N ATOM 173 CA ARG A 12 9.902 -3.261 -2.575 1.00 2.32 C ATOM 174 C ARG A 12 10.004 -1.766 -2.476 1.00 34.50 C ATOM 175 O ARG A 12 9.256 -1.034 -3.141 1.00 60.25 O ATOM 176 CB ARG A 12 10.137 -3.688 -4.003 1.00 24.43 C ATOM 177 CG ARG A 12 11.443 -3.189 -4.555 1.00 10.32 C ATOM 178 CD ARG A 12 11.647 -3.681 -5.934 1.00 63.32 C ATOM 179 NE ARG A 12 12.900 -3.201 -6.489 1.00 50.22 N ATOM 180 CZ ARG A 12 13.619 -3.847 -7.413 1.00 33.34 C ATOM 181 NH1 ARG A 12 13.235 -5.051 -7.861 1.00 1.13 N ATOM 182 NH2 ARG A 12 14.737 -3.316 -7.854 1.00 13.13 N ATOM 0 H ARG A 12 7.840 -3.170 -2.465 1.00 45.24 H new ATOM 0 HA ARG A 12 10.663 -3.707 -1.935 1.00 2.32 H new ATOM 0 HB2 ARG A 12 10.116 -4.776 -4.060 1.00 24.43 H new ATOM 0 HB3 ARG A 12 9.321 -3.321 -4.626 1.00 24.43 H new ATOM 0 HG2 ARG A 12 11.455 -2.099 -4.547 1.00 10.32 H new ATOM 0 HG3 ARG A 12 12.264 -3.522 -3.919 1.00 10.32 H new ATOM 0 HD2 ARG A 12 11.640 -4.771 -5.938 1.00 63.32 H new ATOM 0 HD3 ARG A 12 10.820 -3.355 -6.564 1.00 63.32 H new ATOM 0 HE ARG A 12 13.257 -2.308 -6.150 1.00 50.22 H new ATOM 0 HH11 ARG A 12 12.386 -5.484 -7.497 1.00 1.13 H new ATOM 0 HH12 ARG A 12 13.792 -5.534 -8.566 1.00 1.13 H new ATOM 0 HH21 ARG A 12 15.052 -2.416 -7.492 1.00 13.13 H new ATOM 0 HH22 ARG A 12 15.290 -3.804 -8.559 1.00 13.13 H new ATOM 196 N PHE A 13 10.906 -1.306 -1.668 1.00 61.24 N ATOM 197 CA PHE A 13 11.145 0.096 -1.546 1.00 25.13 C ATOM 198 C PHE A 13 12.146 0.523 -2.630 1.00 62.01 C ATOM 199 O PHE A 13 13.355 0.587 -2.394 1.00 64.21 O ATOM 200 CB PHE A 13 11.653 0.429 -0.131 1.00 41.43 C ATOM 201 CG PHE A 13 11.777 1.894 0.162 1.00 4.34 C ATOM 202 CD1 PHE A 13 13.002 2.533 0.090 1.00 0.01 C ATOM 203 CD2 PHE A 13 10.663 2.630 0.514 1.00 60.31 C ATOM 204 CE1 PHE A 13 13.110 3.875 0.364 1.00 4.40 C ATOM 205 CE2 PHE A 13 10.764 3.974 0.789 1.00 43.03 C ATOM 206 CZ PHE A 13 11.989 4.597 0.715 1.00 54.51 C ATOM 0 H PHE A 13 11.496 -1.890 -1.076 1.00 61.24 H new ATOM 0 HA PHE A 13 10.218 0.651 -1.691 1.00 25.13 H new ATOM 0 HB2 PHE A 13 10.976 -0.017 0.598 1.00 41.43 H new ATOM 0 HB3 PHE A 13 12.627 -0.040 0.010 1.00 41.43 H new ATOM 0 HD1 PHE A 13 13.883 1.971 -0.184 1.00 0.01 H new ATOM 0 HD2 PHE A 13 9.700 2.144 0.574 1.00 60.31 H new ATOM 0 HE1 PHE A 13 14.071 4.364 0.305 1.00 4.40 H new ATOM 0 HE2 PHE A 13 9.885 4.539 1.062 1.00 43.03 H new ATOM 0 HZ PHE A 13 12.072 5.652 0.932 1.00 54.51 H new ATOM 216 N VAL A 14 11.645 0.662 -3.841 1.00 3.20 N ATOM 217 CA VAL A 14 12.435 1.113 -4.962 1.00 44.40 C ATOM 218 C VAL A 14 12.725 2.623 -4.863 1.00 22.15 C ATOM 219 O VAL A 14 11.823 3.471 -4.994 1.00 20.12 O ATOM 220 CB VAL A 14 11.800 0.712 -6.345 1.00 65.42 C ATOM 221 CG1 VAL A 14 10.376 1.228 -6.509 1.00 24.42 C ATOM 222 CG2 VAL A 14 12.680 1.162 -7.510 1.00 4.01 C ATOM 0 H VAL A 14 10.672 0.463 -4.073 1.00 3.20 H new ATOM 0 HA VAL A 14 13.393 0.595 -4.914 1.00 44.40 H new ATOM 0 HB VAL A 14 11.745 -0.377 -6.356 1.00 65.42 H new ATOM 0 HG11 VAL A 14 9.988 0.922 -7.481 1.00 24.42 H new ATOM 0 HG12 VAL A 14 9.746 0.816 -5.721 1.00 24.42 H new ATOM 0 HG13 VAL A 14 10.373 2.316 -6.443 1.00 24.42 H new ATOM 0 HG21 VAL A 14 12.214 0.870 -8.451 1.00 4.01 H new ATOM 0 HG22 VAL A 14 12.795 2.246 -7.482 1.00 4.01 H new ATOM 0 HG23 VAL A 14 13.660 0.691 -7.429 1.00 4.01 H new HETATM 232 N NH2 A 15 13.938 2.954 -4.551 1.00 53.31 N TER 235 NH2 A 15