USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 98 hydrogens (5 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 11 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.0015) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.171 -1.442 12.363 1.00 0.00 C HETATM 2 O ACE A 1 3.068 -1.883 12.615 1.00 0.00 O HETATM 3 CH3 ACE A 1 4.949 -0.617 13.390 1.00 0.00 C HETATM 0 H1 ACE A 1 5.891 -1.115 13.618 1.00 0.00 H new HETATM 0 H2 ACE A 1 5.151 0.374 12.983 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.359 -0.521 14.302 1.00 0.00 H new ATOM 7 N CYS A 2 4.744 -1.656 11.206 1.00 0.00 N ATOM 8 CA CYS A 2 4.050 -2.461 10.152 1.00 0.00 C ATOM 9 C CYS A 2 2.652 -1.897 9.870 1.00 0.00 C ATOM 10 O CYS A 2 1.650 -2.531 10.139 1.00 0.00 O ATOM 11 CB CYS A 2 3.955 -3.877 10.729 1.00 0.00 C ATOM 12 SG CYS A 2 5.315 -4.888 10.087 1.00 0.00 S ATOM 0 H CYS A 2 5.666 -1.307 10.944 1.00 0.00 H new ATOM 0 HA CYS A 2 4.589 -2.441 9.205 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.998 -3.841 11.818 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.998 -4.326 10.463 1.00 0.00 H new ATOM 17 N ARG A 3 2.579 -0.710 9.329 1.00 0.00 N ATOM 18 CA ARG A 3 1.249 -0.100 9.022 1.00 0.00 C ATOM 19 C ARG A 3 1.060 0.020 7.505 1.00 0.00 C ATOM 20 O ARG A 3 2.004 -0.073 6.746 1.00 0.00 O ATOM 21 CB ARG A 3 1.286 1.276 9.685 1.00 0.00 C ATOM 22 CG ARG A 3 1.370 1.098 11.203 1.00 0.00 C ATOM 23 CD ARG A 3 0.989 2.408 11.893 1.00 0.00 C ATOM 24 NE ARG A 3 0.712 2.029 13.305 1.00 0.00 N ATOM 25 CZ ARG A 3 1.662 2.097 14.197 1.00 0.00 C ATOM 26 NH1 ARG A 3 2.009 3.254 14.691 1.00 0.00 N ATOM 27 NH2 ARG A 3 2.266 1.011 14.592 1.00 0.00 N ATOM 0 H ARG A 3 3.385 -0.134 9.085 1.00 0.00 H new ATOM 0 HA ARG A 3 0.417 -0.701 9.390 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.144 1.844 9.325 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.394 1.844 9.422 1.00 0.00 H new ATOM 0 HG2 ARG A 3 0.702 0.298 11.523 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.380 0.804 11.490 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.797 3.137 11.831 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.114 2.861 11.426 1.00 0.00 H new ATOM 0 HE ARG A 3 -0.220 1.716 13.576 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.538 4.103 14.380 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.751 3.309 15.388 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.996 0.107 14.204 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.008 1.065 15.289 1.00 0.00 H new ATOM 41 N TRP A 4 -0.156 0.218 7.059 1.00 0.00 N ATOM 42 CA TRP A 4 -0.415 0.337 5.582 1.00 0.00 C ATOM 43 C TRP A 4 -1.224 1.604 5.286 1.00 0.00 C ATOM 44 O TRP A 4 -2.223 1.567 4.596 1.00 0.00 O ATOM 45 CB TRP A 4 -1.243 -0.908 5.217 1.00 0.00 C ATOM 46 CG TRP A 4 -0.961 -1.312 3.808 1.00 0.00 C ATOM 47 CD1 TRP A 4 -0.777 -0.456 2.775 1.00 0.00 C ATOM 48 CD2 TRP A 4 -0.829 -2.656 3.259 1.00 0.00 C ATOM 49 NE1 TRP A 4 -0.525 -1.189 1.631 1.00 0.00 N ATOM 50 CE2 TRP A 4 -0.549 -2.548 1.877 1.00 0.00 C ATOM 51 CE3 TRP A 4 -0.919 -3.947 3.818 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -0.364 -3.675 1.078 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -0.734 -5.085 3.014 1.00 0.00 C ATOM 54 CH2 TRP A 4 -0.456 -4.948 1.647 1.00 0.00 C ATOM 0 H TRP A 4 -0.983 0.303 7.650 1.00 0.00 H new ATOM 0 HA TRP A 4 0.511 0.400 5.011 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.002 -1.727 5.894 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.305 -0.697 5.338 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.820 0.621 2.835 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.343 -0.777 0.716 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.131 -4.062 4.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.151 -3.565 0.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.806 -6.070 3.452 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.313 -5.826 1.034 1.00 0.00 H new ATOM 65 N LEU A 5 -0.799 2.723 5.802 1.00 0.00 N ATOM 66 CA LEU A 5 -1.541 3.996 5.554 1.00 0.00 C ATOM 67 C LEU A 5 -0.875 4.822 4.445 1.00 0.00 C ATOM 68 O LEU A 5 -0.053 4.334 3.688 1.00 0.00 O ATOM 69 CB LEU A 5 -1.511 4.725 6.895 1.00 0.00 C ATOM 70 CG LEU A 5 -2.690 4.242 7.741 1.00 0.00 C ATOM 71 CD1 LEU A 5 -2.548 4.750 9.177 1.00 0.00 C ATOM 72 CD2 LEU A 5 -3.994 4.768 7.139 1.00 0.00 C ATOM 0 H LEU A 5 0.032 2.814 6.387 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.560 3.820 5.209 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.571 4.530 7.411 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.572 5.802 6.741 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.702 3.152 7.750 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.392 4.401 9.772 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.620 4.372 9.607 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.530 5.840 9.177 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.836 4.425 7.740 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.976 5.858 7.128 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.100 4.396 6.120 1.00 0.00 H new ATOM 84 N ARG A 6 -1.227 6.076 4.347 1.00 0.00 N ATOM 85 CA ARG A 6 -0.631 6.942 3.285 1.00 0.00 C ATOM 86 C ARG A 6 0.859 7.129 3.557 1.00 0.00 C ATOM 87 O ARG A 6 1.650 7.296 2.651 1.00 0.00 O ATOM 88 CB ARG A 6 -1.367 8.284 3.394 1.00 0.00 C ATOM 89 CG ARG A 6 -1.182 8.862 4.803 1.00 0.00 C ATOM 90 CD ARG A 6 -2.249 9.928 5.070 1.00 0.00 C ATOM 91 NE ARG A 6 -2.442 9.913 6.550 1.00 0.00 N ATOM 92 CZ ARG A 6 -1.639 10.596 7.323 1.00 0.00 C ATOM 93 NH1 ARG A 6 -0.546 10.047 7.778 1.00 0.00 N ATOM 94 NH2 ARG A 6 -1.933 11.827 7.644 1.00 0.00 N ATOM 0 H ARG A 6 -1.901 6.539 4.956 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.732 6.509 2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.982 8.982 2.651 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.428 8.146 3.183 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.255 8.067 5.545 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.187 9.297 4.900 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.923 10.909 4.724 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.178 9.698 4.548 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.202 9.369 6.959 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.318 9.084 7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.080 10.581 8.381 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.789 12.255 7.292 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.307 12.360 8.247 1.00 0.00 H new ATOM 108 N GLY A 7 1.246 7.078 4.799 1.00 0.00 N ATOM 109 CA GLY A 7 2.687 7.236 5.149 1.00 0.00 C ATOM 110 C GLY A 7 3.302 5.851 5.371 1.00 0.00 C ATOM 111 O GLY A 7 4.103 5.659 6.264 1.00 0.00 O ATOM 0 H GLY A 7 0.623 6.933 5.594 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.213 7.758 4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.791 7.843 6.049 1.00 0.00 H new ATOM 115 N ASP A 8 2.930 4.882 4.573 1.00 0.00 N ATOM 116 CA ASP A 8 3.495 3.508 4.756 1.00 0.00 C ATOM 117 C ASP A 8 4.821 3.349 4.001 1.00 0.00 C ATOM 118 O ASP A 8 5.022 2.392 3.279 1.00 0.00 O ATOM 119 CB ASP A 8 2.433 2.569 4.181 1.00 0.00 C ATOM 120 CG ASP A 8 2.225 2.857 2.687 1.00 0.00 C ATOM 121 OD1 ASP A 8 2.612 3.925 2.245 1.00 0.00 O ATOM 122 OD2 ASP A 8 1.677 2.000 2.013 1.00 0.00 O ATOM 0 H ASP A 8 2.264 4.980 3.807 1.00 0.00 H new ATOM 0 HA ASP A 8 3.714 3.296 5.803 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.740 1.532 4.320 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.493 2.698 4.718 1.00 0.00 H new ATOM 127 N TRP A 9 5.728 4.274 4.165 1.00 0.00 N ATOM 128 CA TRP A 9 7.040 4.168 3.461 1.00 0.00 C ATOM 129 C TRP A 9 8.140 3.614 4.388 1.00 0.00 C ATOM 130 O TRP A 9 9.281 3.491 3.991 1.00 0.00 O ATOM 131 CB TRP A 9 7.369 5.591 3.024 1.00 0.00 C ATOM 132 CG TRP A 9 7.939 5.528 1.641 1.00 0.00 C ATOM 133 CD1 TRP A 9 9.246 5.345 1.366 1.00 0.00 C ATOM 134 CD2 TRP A 9 7.259 5.601 0.346 1.00 0.00 C ATOM 135 NE1 TRP A 9 9.423 5.333 -0.001 1.00 0.00 N ATOM 136 CE2 TRP A 9 8.232 5.484 -0.676 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.915 5.763 -0.041 1.00 0.00 C ATOM 138 CZ2 TRP A 9 7.892 5.530 -2.025 1.00 0.00 C ATOM 139 CZ3 TRP A 9 5.567 5.806 -1.402 1.00 0.00 C ATOM 140 CH2 TRP A 9 6.554 5.690 -2.393 1.00 0.00 C ATOM 0 H TRP A 9 5.618 5.098 4.756 1.00 0.00 H new ATOM 0 HA TRP A 9 6.986 3.478 2.619 1.00 0.00 H new ATOM 0 HB2 TRP A 9 6.473 6.212 3.039 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.083 6.045 3.711 1.00 0.00 H new ATOM 0 HD1 TRP A 9 10.030 5.227 2.100 1.00 0.00 H new ATOM 0 HE1 TRP A 9 10.328 5.225 -0.458 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.147 5.855 0.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 8.657 5.443 -2.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.533 5.929 -1.687 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.280 5.724 -3.437 1.00 0.00 H new ATOM 151 N ARG A 10 7.819 3.294 5.619 1.00 0.00 N ATOM 152 CA ARG A 10 8.863 2.765 6.559 1.00 0.00 C ATOM 153 C ARG A 10 8.818 1.231 6.672 1.00 0.00 C ATOM 154 O ARG A 10 7.764 0.628 6.635 1.00 0.00 O ATOM 155 CB ARG A 10 8.538 3.410 7.901 1.00 0.00 C ATOM 156 CG ARG A 10 7.171 2.924 8.394 1.00 0.00 C ATOM 157 CD ARG A 10 7.363 2.030 9.620 1.00 0.00 C ATOM 158 NE ARG A 10 8.050 2.896 10.621 1.00 0.00 N ATOM 159 CZ ARG A 10 9.044 2.422 11.323 1.00 0.00 C ATOM 160 NH1 ARG A 10 8.976 1.216 11.817 1.00 0.00 N ATOM 161 NH2 ARG A 10 10.106 3.153 11.532 1.00 0.00 N ATOM 0 H ARG A 10 6.882 3.375 6.014 1.00 0.00 H new ATOM 0 HA ARG A 10 9.867 3.002 6.208 1.00 0.00 H new ATOM 0 HB2 ARG A 10 9.308 3.160 8.631 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.534 4.495 7.801 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.539 3.776 8.646 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.662 2.372 7.604 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.407 1.669 10.000 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.962 1.152 9.379 1.00 0.00 H new ATOM 0 HE ARG A 10 7.743 3.859 10.757 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.147 0.644 11.655 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.752 0.845 12.365 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.160 4.096 11.147 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.881 2.781 12.081 1.00 0.00 H new ATOM 175 N GLN A 11 9.958 0.599 6.830 1.00 0.00 N ATOM 176 CA GLN A 11 9.989 -0.892 6.972 1.00 0.00 C ATOM 177 C GLN A 11 9.709 -1.310 8.419 1.00 0.00 C ATOM 178 O GLN A 11 9.733 -0.499 9.325 1.00 0.00 O ATOM 179 CB GLN A 11 11.402 -1.301 6.566 1.00 0.00 C ATOM 180 CG GLN A 11 11.467 -1.424 5.044 1.00 0.00 C ATOM 181 CD GLN A 11 12.397 -2.574 4.660 1.00 0.00 C ATOM 182 OE1 GLN A 11 13.364 -2.377 3.952 1.00 0.00 O ATOM 183 NE2 GLN A 11 12.144 -3.777 5.099 1.00 0.00 N ATOM 0 H GLN A 11 10.870 1.053 6.867 1.00 0.00 H new ATOM 0 HA GLN A 11 9.227 -1.371 6.357 1.00 0.00 H new ATOM 0 HB2 GLN A 11 12.123 -0.562 6.915 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.668 -2.250 7.032 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.470 -1.600 4.641 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.827 -0.492 4.609 1.00 0.00 H new ATOM 0 HE21 GLN A 11 11.332 -3.943 5.694 1.00 0.00 H new ATOM 0 HE22 GLN A 11 12.758 -4.551 4.847 1.00 0.00 H new ATOM 192 N CYS A 12 9.452 -2.576 8.641 1.00 0.00 N ATOM 193 CA CYS A 12 9.181 -3.057 10.030 1.00 0.00 C ATOM 194 C CYS A 12 10.489 -3.436 10.730 1.00 0.00 C ATOM 195 O CYS A 12 10.574 -3.424 11.942 1.00 0.00 O ATOM 196 CB CYS A 12 8.279 -4.286 9.870 1.00 0.00 C ATOM 197 SG CYS A 12 6.939 -4.221 11.089 1.00 0.00 S ATOM 0 H CYS A 12 9.418 -3.296 7.920 1.00 0.00 H new ATOM 0 HA CYS A 12 8.708 -2.287 10.640 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.866 -4.317 8.862 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.862 -5.197 10.004 1.00 0.00 H new HETATM 202 N NH2 A 13 11.521 -3.789 10.011 1.00 0.00 N TER 205 NH2 A 13