USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.813 -2.787 -1.649 1.00 0.00 N ATOM 9 CA ASP A 2 -9.821 -3.114 -2.637 1.00 0.00 C ATOM 10 C ASP A 2 -8.484 -3.011 -1.997 1.00 0.00 C ATOM 11 O ASP A 2 -8.172 -1.991 -1.381 1.00 0.00 O ATOM 12 CB ASP A 2 -9.837 -2.108 -3.802 1.00 0.00 C ATOM 13 CG ASP A 2 -11.145 -2.013 -4.534 1.00 0.00 C ATOM 14 OD1 ASP A 2 -11.493 -2.943 -5.297 1.00 0.00 O ATOM 15 OD2 ASP A 2 -11.836 -0.976 -4.395 1.00 0.00 O ATOM 0 HA ASP A 2 -10.031 -4.114 -3.017 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -9.581 -1.122 -3.415 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.058 -2.384 -4.513 1.00 0.00 H new ATOM 20 N CYS A 3 -7.699 -4.023 -2.098 1.00 0.00 N ATOM 21 CA CYS A 3 -6.375 -3.939 -1.585 1.00 0.00 C ATOM 22 C CYS A 3 -5.418 -3.724 -2.702 1.00 0.00 C ATOM 23 O CYS A 3 -5.369 -4.485 -3.672 1.00 0.00 O ATOM 24 CB CYS A 3 -6.002 -5.108 -0.709 1.00 0.00 C ATOM 25 SG CYS A 3 -7.093 -5.297 0.752 1.00 0.00 S ATOM 0 H CYS A 3 -7.946 -4.914 -2.528 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.325 -3.076 -0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.038 -6.023 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.973 -4.986 -0.372 1.00 0.00 H new ATOM 30 N ARG A 4 -4.707 -2.672 -2.580 1.00 0.00 N ATOM 31 CA ARG A 4 -3.799 -2.207 -3.589 1.00 0.00 C ATOM 32 C ARG A 4 -2.392 -2.329 -3.059 1.00 0.00 C ATOM 33 O ARG A 4 -2.090 -1.831 -1.973 1.00 0.00 O ATOM 34 CB ARG A 4 -4.139 -0.752 -3.941 1.00 0.00 C ATOM 35 CG ARG A 4 -5.579 -0.581 -4.430 1.00 0.00 C ATOM 36 CD ARG A 4 -5.918 0.859 -4.791 1.00 0.00 C ATOM 37 NE ARG A 4 -7.312 0.984 -5.271 1.00 0.00 N ATOM 38 CZ ARG A 4 -8.020 2.133 -5.328 1.00 0.00 C ATOM 39 NH1 ARG A 4 -7.437 3.295 -5.052 1.00 0.00 N ATOM 40 NH2 ARG A 4 -9.301 2.121 -5.708 1.00 0.00 N ATOM 0 H ARG A 4 -4.731 -2.079 -1.750 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.885 -2.804 -4.497 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.981 -0.124 -3.064 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.454 -0.400 -4.712 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.738 -1.215 -5.302 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.263 -0.926 -3.655 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.774 1.497 -3.919 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.234 1.213 -5.562 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.777 0.132 -5.585 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.450 3.322 -4.796 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.976 4.160 -5.097 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.751 1.240 -5.957 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.829 2.993 -5.749 1.00 0.00 H new ATOM 54 N CYS A 5 -1.548 -3.022 -3.765 1.00 0.00 N ATOM 55 CA CYS A 5 -0.208 -3.219 -3.280 1.00 0.00 C ATOM 56 C CYS A 5 0.796 -2.355 -3.998 1.00 0.00 C ATOM 57 O CYS A 5 0.843 -2.298 -5.237 1.00 0.00 O ATOM 58 CB CYS A 5 0.197 -4.674 -3.299 1.00 0.00 C ATOM 59 SG CYS A 5 -0.921 -5.772 -2.346 1.00 0.00 S ATOM 0 H CYS A 5 -1.755 -3.455 -4.665 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.212 -2.900 -2.238 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.232 -5.017 -4.333 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.207 -4.765 -2.899 1.00 0.00 H new ATOM 64 N LEU A 6 1.586 -1.692 -3.219 1.00 0.00 N ATOM 65 CA LEU A 6 2.597 -0.786 -3.716 1.00 0.00 C ATOM 66 C LEU A 6 3.963 -1.243 -3.271 1.00 0.00 C ATOM 67 O LEU A 6 4.158 -1.604 -2.110 1.00 0.00 O ATOM 68 CB LEU A 6 2.366 0.679 -3.247 1.00 0.00 C ATOM 69 CG LEU A 6 1.126 1.433 -3.784 1.00 0.00 C ATOM 70 CD1 LEU A 6 1.060 1.390 -5.300 1.00 0.00 C ATOM 71 CD2 LEU A 6 -0.170 0.938 -3.153 1.00 0.00 C ATOM 0 H LEU A 6 1.555 -1.758 -2.202 1.00 0.00 H new ATOM 0 HA LEU A 6 2.530 -0.800 -4.804 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.307 0.675 -2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.250 1.258 -3.516 1.00 0.00 H new ATOM 0 HG LEU A 6 1.241 2.476 -3.489 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.176 1.930 -5.641 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.953 1.856 -5.716 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.003 0.354 -5.632 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.011 1.498 -3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.299 -0.122 -3.371 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.128 1.084 -2.074 1.00 0.00 H new ATOM 83 N CYS A 7 4.893 -1.267 -4.173 1.00 0.00 N ATOM 84 CA CYS A 7 6.243 -1.614 -3.801 1.00 0.00 C ATOM 85 C CYS A 7 7.106 -0.376 -3.828 1.00 0.00 C ATOM 86 O CYS A 7 7.102 0.372 -4.811 1.00 0.00 O ATOM 87 CB CYS A 7 6.839 -2.701 -4.694 1.00 0.00 C ATOM 88 SG CYS A 7 5.956 -4.302 -4.663 1.00 0.00 S ATOM 0 H CYS A 7 4.754 -1.055 -5.161 1.00 0.00 H new ATOM 0 HA CYS A 7 6.212 -2.024 -2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.860 -2.335 -5.721 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.874 -2.869 -4.394 1.00 0.00 H new ATOM 93 N ARG A 8 7.806 -0.138 -2.751 1.00 0.00 N ATOM 94 CA ARG A 8 8.649 1.017 -2.618 1.00 0.00 C ATOM 95 C ARG A 8 10.075 0.607 -2.258 1.00 0.00 C ATOM 96 O ARG A 8 10.338 0.153 -1.146 1.00 0.00 O ATOM 97 CB ARG A 8 8.067 1.993 -1.575 1.00 0.00 C ATOM 98 CG ARG A 8 6.711 2.580 -1.974 1.00 0.00 C ATOM 99 CD ARG A 8 6.133 3.510 -0.913 1.00 0.00 C ATOM 100 NE ARG A 8 5.887 2.824 0.364 1.00 0.00 N ATOM 101 CZ ARG A 8 4.690 2.701 0.973 1.00 0.00 C ATOM 102 NH1 ARG A 8 3.585 3.248 0.455 1.00 0.00 N ATOM 103 NH2 ARG A 8 4.616 2.063 2.124 1.00 0.00 N ATOM 0 H ARG A 8 7.806 -0.748 -1.933 1.00 0.00 H new ATOM 0 HA ARG A 8 8.685 1.532 -3.578 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.962 1.474 -0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.774 2.808 -1.418 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.819 3.127 -2.910 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.009 1.767 -2.159 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.820 4.340 -0.749 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.199 3.937 -1.278 1.00 0.00 H new ATOM 0 HE ARG A 8 6.692 2.405 0.830 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.637 3.772 -0.419 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.691 3.142 0.934 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.458 1.669 2.544 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.717 1.963 2.595 1.00 0.00 H new ATOM 117 N ARG A 9 10.963 0.690 -3.249 1.00 0.00 N ATOM 118 CA ARG A 9 12.424 0.461 -3.095 1.00 0.00 C ATOM 119 C ARG A 9 12.784 -0.889 -2.487 1.00 0.00 C ATOM 120 O ARG A 9 13.825 -1.038 -1.832 1.00 0.00 O ATOM 121 CB ARG A 9 13.079 1.577 -2.297 1.00 0.00 C ATOM 122 CG ARG A 9 12.927 2.966 -2.911 1.00 0.00 C ATOM 123 CD ARG A 9 13.481 3.018 -4.320 1.00 0.00 C ATOM 124 NE ARG A 9 13.308 4.333 -4.931 1.00 0.00 N ATOM 125 CZ ARG A 9 12.954 4.545 -6.208 1.00 0.00 C ATOM 126 NH1 ARG A 9 12.761 3.514 -7.042 1.00 0.00 N ATOM 127 NH2 ARG A 9 12.806 5.780 -6.654 1.00 0.00 N ATOM 0 H ARG A 9 10.695 0.922 -4.205 1.00 0.00 H new ATOM 0 HA ARG A 9 12.815 0.458 -4.112 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.653 1.588 -1.294 1.00 0.00 H new ATOM 0 HB3 ARG A 9 14.141 1.355 -2.190 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.873 3.245 -2.923 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.443 3.697 -2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.541 2.764 -4.302 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.983 2.266 -4.932 1.00 0.00 H new ATOM 0 HE ARG A 9 13.468 5.151 -4.343 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.883 2.558 -6.708 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.492 3.685 -8.011 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.961 6.570 -6.028 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.537 5.943 -7.624 1.00 0.00 H new ATOM 141 N GLY A 10 11.958 -1.844 -2.705 1.00 0.00 N ATOM 142 CA GLY A 10 12.230 -3.166 -2.231 1.00 0.00 C ATOM 143 C GLY A 10 11.185 -3.680 -1.292 1.00 0.00 C ATOM 144 O GLY A 10 10.962 -4.898 -1.218 1.00 0.00 O ATOM 0 H GLY A 10 11.079 -1.742 -3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.309 -3.842 -3.083 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.197 -3.173 -1.728 1.00 0.00 H new ATOM 148 N ASP A 11 10.524 -2.801 -0.568 1.00 0.00 N ATOM 149 CA ASP A 11 9.522 -3.251 0.333 1.00 0.00 C ATOM 150 C ASP A 11 8.168 -3.154 -0.311 1.00 0.00 C ATOM 151 O ASP A 11 7.805 -2.124 -0.867 1.00 0.00 O ATOM 152 CB ASP A 11 9.572 -2.548 1.713 1.00 0.00 C ATOM 153 CG ASP A 11 9.235 -1.061 1.730 1.00 0.00 C ATOM 154 OD1 ASP A 11 8.047 -0.715 1.809 1.00 0.00 O ATOM 155 OD2 ASP A 11 10.168 -0.215 1.750 1.00 0.00 O ATOM 0 H ASP A 11 10.669 -1.792 -0.594 1.00 0.00 H new ATOM 0 HA ASP A 11 9.727 -4.299 0.549 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.883 -3.062 2.383 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.573 -2.676 2.125 1.00 0.00 H new ATOM 160 N CYS A 12 7.466 -4.252 -0.339 1.00 0.00 N ATOM 161 CA CYS A 12 6.147 -4.253 -0.877 1.00 0.00 C ATOM 162 C CYS A 12 5.160 -4.252 0.215 1.00 0.00 C ATOM 163 O CYS A 12 5.217 -5.069 1.149 1.00 0.00 O ATOM 164 CB CYS A 12 5.889 -5.381 -1.836 1.00 0.00 C ATOM 165 SG CYS A 12 6.986 -5.405 -3.296 1.00 0.00 S ATOM 0 H CYS A 12 7.791 -5.155 0.006 1.00 0.00 H new ATOM 0 HA CYS A 12 6.045 -3.340 -1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.996 -6.325 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.855 -5.322 -2.176 1.00 0.00 H new ATOM 170 N ARG A 13 4.291 -3.335 0.129 1.00 0.00 N ATOM 171 CA ARG A 13 3.284 -3.126 1.142 1.00 0.00 C ATOM 172 C ARG A 13 1.927 -2.962 0.517 1.00 0.00 C ATOM 173 O ARG A 13 1.800 -2.445 -0.589 1.00 0.00 O ATOM 174 CB ARG A 13 3.650 -1.925 2.016 1.00 0.00 C ATOM 175 CG ARG A 13 4.873 -2.174 2.889 1.00 0.00 C ATOM 176 CD ARG A 13 5.295 -0.946 3.650 1.00 0.00 C ATOM 177 NE ARG A 13 4.223 -0.398 4.500 1.00 0.00 N ATOM 178 CZ ARG A 13 4.383 0.633 5.334 1.00 0.00 C ATOM 179 NH1 ARG A 13 5.594 1.129 5.549 1.00 0.00 N ATOM 180 NH2 ARG A 13 3.338 1.147 5.975 1.00 0.00 N ATOM 0 H ARG A 13 4.236 -2.682 -0.652 1.00 0.00 H new ATOM 0 HA ARG A 13 3.244 -4.006 1.784 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.836 -1.061 1.377 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.801 -1.674 2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.656 -2.977 3.593 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.699 -2.512 2.264 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.156 -1.189 4.273 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.618 -0.181 2.944 1.00 0.00 H new ATOM 0 HE ARG A 13 3.302 -0.833 4.448 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.402 0.723 5.078 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.717 1.916 6.186 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.408 0.754 5.831 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.466 1.934 6.611 1.00 0.00 H new ATOM 194 N CYS A 14 0.920 -3.415 1.192 1.00 0.00 N ATOM 195 CA CYS A 14 -0.401 -3.340 0.658 1.00 0.00 C ATOM 196 C CYS A 14 -1.276 -2.441 1.487 1.00 0.00 C ATOM 197 O CYS A 14 -1.303 -2.530 2.719 1.00 0.00 O ATOM 198 CB CYS A 14 -1.030 -4.728 0.522 1.00 0.00 C ATOM 199 SG CYS A 14 -0.076 -5.898 -0.505 1.00 0.00 S ATOM 0 H CYS A 14 0.988 -3.842 2.116 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.321 -2.908 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.153 -5.156 1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.027 -4.620 0.095 1.00 0.00 H new ATOM 204 N ILE A 15 -1.971 -1.575 0.819 1.00 0.00 N ATOM 205 CA ILE A 15 -2.894 -0.688 1.464 1.00 0.00 C ATOM 206 C ILE A 15 -4.305 -1.081 1.025 1.00 0.00 C ATOM 207 O ILE A 15 -4.547 -1.352 -0.157 1.00 0.00 O ATOM 208 CB ILE A 15 -2.591 0.822 1.135 1.00 0.00 C ATOM 209 CG1 ILE A 15 -3.528 1.765 1.902 1.00 0.00 C ATOM 210 CG2 ILE A 15 -2.651 1.116 -0.359 1.00 0.00 C ATOM 211 CD1 ILE A 15 -3.340 1.735 3.403 1.00 0.00 C ATOM 0 H ILE A 15 -1.916 -1.461 -0.193 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.795 -0.783 2.545 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.569 1.006 1.465 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.371 2.784 1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.560 1.502 1.670 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.435 2.170 -0.531 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.914 0.505 -0.880 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.647 0.884 -0.736 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.039 2.428 3.871 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.526 0.727 3.773 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.319 2.028 3.648 1.00 0.00 H new ATOM 223 N CYS A 16 -5.204 -1.190 1.941 1.00 0.00 N ATOM 224 CA CYS A 16 -6.547 -1.535 1.588 1.00 0.00 C ATOM 225 C CYS A 16 -7.432 -0.322 1.665 1.00 0.00 C ATOM 226 O CYS A 16 -7.321 0.485 2.597 1.00 0.00 O ATOM 227 CB CYS A 16 -7.082 -2.702 2.428 1.00 0.00 C ATOM 228 SG CYS A 16 -6.136 -4.267 2.234 1.00 0.00 S ATOM 0 H CYS A 16 -5.040 -1.047 2.938 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.549 -1.886 0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.072 -2.413 3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.122 -2.883 2.157 1.00 0.00 H new ATOM 233 N THR A 17 -8.245 -0.147 0.664 1.00 0.00 N ATOM 234 CA THR A 17 -9.135 0.965 0.595 1.00 0.00 C ATOM 235 C THR A 17 -10.535 0.464 0.278 1.00 0.00 C ATOM 236 O THR A 17 -10.779 -0.079 -0.810 1.00 0.00 O ATOM 237 CB THR A 17 -8.715 1.900 -0.523 1.00 0.00 C ATOM 238 OG1 THR A 17 -7.283 2.068 -0.509 1.00 0.00 O ATOM 239 CG2 THR A 17 -9.371 3.259 -0.372 1.00 0.00 C ATOM 0 H THR A 17 -8.306 -0.781 -0.133 1.00 0.00 H new ATOM 0 HA THR A 17 -9.114 1.490 1.550 1.00 0.00 H new ATOM 0 HB THR A 17 -9.032 1.458 -1.468 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.017 2.671 -1.234 1.00 0.00 H new ATOM 0 HG21 THR A 17 -9.052 3.909 -1.187 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.455 3.145 -0.401 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.078 3.701 0.581 1.00 0.00 H new