USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 101 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 1 CYS N :NH3+ 170:sc= -3.24! (180deg=-3.45) USER MOD Single : A 3 THR OG1 : rot -150:sc= 0.147! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 HIS : +bothHN:sc= -24.2! C(o=-24!,f=-29!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.947 -3.895 -4.391 1.00 0.00 N ATOM 2 CA CYS A 1 2.158 -3.194 -3.092 1.00 0.00 C ATOM 3 C CYS A 1 3.625 -3.291 -2.696 1.00 0.00 C ATOM 4 O CYS A 1 4.451 -3.809 -3.446 1.00 0.00 O ATOM 5 CB CYS A 1 1.300 -3.853 -2.013 1.00 0.00 C ATOM 6 SG CYS A 1 1.982 -5.490 -1.650 1.00 0.00 S ATOM 0 H1 CYS A 1 0.928 -3.978 -4.579 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.397 -3.352 -5.155 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.369 -4.845 -4.346 1.00 0.00 H new ATOM 0 HA CYS A 1 1.875 -2.146 -3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.289 -3.240 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.268 -3.940 -2.352 1.00 0.00 H new ATOM 13 N CYS A 2 3.937 -2.792 -1.505 1.00 0.00 N ATOM 14 CA CYS A 2 5.298 -2.823 -1.000 1.00 0.00 C ATOM 15 C CYS A 2 5.459 -3.959 0.004 1.00 0.00 C ATOM 16 O CYS A 2 6.531 -4.555 0.124 1.00 0.00 O ATOM 17 CB CYS A 2 5.614 -1.489 -0.327 1.00 0.00 C ATOM 18 SG CYS A 2 5.745 -0.198 -1.588 1.00 0.00 S ATOM 0 H CYS A 2 3.262 -2.361 -0.873 1.00 0.00 H new ATOM 0 HA CYS A 2 5.987 -2.988 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.832 -1.236 0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.547 -1.563 0.232 1.00 0.00 H new ATOM 23 N THR A 3 4.379 -4.251 0.721 1.00 0.00 N ATOM 24 CA THR A 3 4.386 -5.316 1.718 1.00 0.00 C ATOM 25 C THR A 3 3.005 -5.943 1.823 1.00 0.00 C ATOM 26 O THR A 3 2.637 -6.821 1.042 1.00 0.00 O ATOM 27 CB THR A 3 4.758 -4.751 3.090 1.00 0.00 C ATOM 28 OG1 THR A 3 3.782 -3.791 3.483 1.00 0.00 O ATOM 29 CG2 THR A 3 6.136 -4.088 3.028 1.00 0.00 C ATOM 0 H THR A 3 3.487 -3.765 0.630 1.00 0.00 H new ATOM 0 HA THR A 3 5.116 -6.065 1.410 1.00 0.00 H new ATOM 0 HB THR A 3 4.789 -5.562 3.817 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.201 -3.113 4.054 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.392 -3.689 4.009 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.881 -4.825 2.730 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.117 -3.277 2.300 1.00 0.00 H new ATOM 37 N ALA A 4 2.248 -5.462 2.796 1.00 0.00 N ATOM 38 CA ALA A 4 0.897 -5.935 3.032 1.00 0.00 C ATOM 39 C ALA A 4 -0.026 -4.737 3.190 1.00 0.00 C ATOM 40 O ALA A 4 -1.098 -4.665 2.578 1.00 0.00 O ATOM 41 CB ALA A 4 0.855 -6.788 4.301 1.00 0.00 C ATOM 0 H ALA A 4 2.554 -4.734 3.442 1.00 0.00 H new ATOM 0 HA ALA A 4 0.572 -6.544 2.188 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.163 -7.139 4.470 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.519 -7.644 4.186 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.179 -6.190 5.153 1.00 0.00 H new ATOM 47 N LEU A 5 0.419 -3.798 4.021 1.00 0.00 N ATOM 48 CA LEU A 5 -0.339 -2.582 4.293 1.00 0.00 C ATOM 49 C LEU A 5 -1.004 -2.043 3.031 1.00 0.00 C ATOM 50 O LEU A 5 -0.333 -1.533 2.134 1.00 0.00 O ATOM 51 CB LEU A 5 0.588 -1.504 4.866 1.00 0.00 C ATOM 52 CG LEU A 5 1.641 -2.150 5.770 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.355 -1.063 6.577 1.00 0.00 C ATOM 54 CD2 LEU A 5 0.957 -3.130 6.730 1.00 0.00 C ATOM 0 H LEU A 5 1.307 -3.858 4.520 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.116 -2.834 5.015 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.075 -0.962 4.055 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.007 -0.776 5.432 1.00 0.00 H new ATOM 0 HG LEU A 5 2.367 -2.686 5.158 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.105 -1.522 7.221 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.840 -0.364 5.896 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.629 -0.528 7.189 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.706 -3.591 7.374 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.232 -2.593 7.342 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.446 -3.904 6.157 1.00 0.00 H new ATOM 66 N CYS A 6 -2.329 -2.130 2.982 1.00 0.00 N ATOM 67 CA CYS A 6 -3.069 -1.614 1.840 1.00 0.00 C ATOM 68 C CYS A 6 -3.338 -0.132 2.061 1.00 0.00 C ATOM 69 O CYS A 6 -4.473 0.332 1.951 1.00 0.00 O ATOM 70 CB CYS A 6 -4.390 -2.365 1.675 1.00 0.00 C ATOM 71 SG CYS A 6 -4.133 -3.789 0.591 1.00 0.00 S ATOM 0 H CYS A 6 -2.906 -2.548 3.712 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.481 -1.755 0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.759 -2.694 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.148 -1.704 1.254 1.00 0.00 H new ATOM 76 N SER A 7 -2.280 0.597 2.407 1.00 0.00 N ATOM 77 CA SER A 7 -2.390 2.022 2.685 1.00 0.00 C ATOM 78 C SER A 7 -2.173 2.860 1.432 1.00 0.00 C ATOM 79 O SER A 7 -2.559 2.470 0.333 1.00 0.00 O ATOM 80 CB SER A 7 -1.353 2.403 3.738 1.00 0.00 C ATOM 81 OG SER A 7 -1.561 1.615 4.904 1.00 0.00 O ATOM 0 H SER A 7 -1.336 0.221 2.501 1.00 0.00 H new ATOM 0 HA SER A 7 -3.398 2.223 3.049 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.347 2.242 3.350 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.436 3.462 3.981 1.00 0.00 H new ATOM 0 HG SER A 7 -0.896 1.854 5.583 1.00 0.00 H new ATOM 87 N ARG A 8 -1.551 4.020 1.617 1.00 0.00 N ATOM 88 CA ARG A 8 -1.276 4.924 0.509 1.00 0.00 C ATOM 89 C ARG A 8 0.228 5.078 0.332 1.00 0.00 C ATOM 90 O ARG A 8 0.695 5.686 -0.632 1.00 0.00 O ATOM 91 CB ARG A 8 -1.901 6.291 0.782 1.00 0.00 C ATOM 92 CG ARG A 8 -3.424 6.189 0.660 1.00 0.00 C ATOM 93 CD ARG A 8 -3.830 6.171 -0.817 1.00 0.00 C ATOM 94 NE ARG A 8 -5.022 6.988 -1.019 1.00 0.00 N ATOM 95 CZ ARG A 8 -5.414 7.335 -2.241 1.00 0.00 C ATOM 96 NH1 ARG A 8 -6.476 8.077 -2.400 1.00 0.00 N ATOM 97 NH2 ARG A 8 -4.738 6.930 -3.282 1.00 0.00 N ATOM 0 H ARG A 8 -1.228 4.355 2.525 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.708 4.509 -0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.628 6.635 1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.517 7.026 0.075 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.777 5.284 1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.895 7.032 1.165 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.013 6.548 -1.432 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.023 5.147 -1.137 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.562 7.297 -0.211 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.005 8.391 -1.587 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.777 8.343 -3.338 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.910 6.348 -3.157 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.038 7.196 -4.220 1.00 0.00 H new ATOM 111 N TYR A 9 0.978 4.512 1.271 1.00 0.00 N ATOM 112 CA TYR A 9 2.430 4.578 1.222 1.00 0.00 C ATOM 113 C TYR A 9 2.980 3.296 0.604 1.00 0.00 C ATOM 114 O TYR A 9 4.074 3.284 0.040 1.00 0.00 O ATOM 115 CB TYR A 9 2.996 4.788 2.636 1.00 0.00 C ATOM 116 CG TYR A 9 3.642 3.519 3.148 1.00 0.00 C ATOM 117 CD1 TYR A 9 5.000 3.516 3.492 1.00 0.00 C ATOM 118 CD2 TYR A 9 2.884 2.349 3.281 1.00 0.00 C ATOM 119 CE1 TYR A 9 5.600 2.345 3.967 1.00 0.00 C ATOM 120 CE2 TYR A 9 3.484 1.178 3.757 1.00 0.00 C ATOM 121 CZ TYR A 9 4.842 1.174 4.101 1.00 0.00 C ATOM 122 OH TYR A 9 5.433 0.019 4.569 1.00 0.00 O ATOM 0 H TYR A 9 0.604 4.004 2.072 1.00 0.00 H new ATOM 0 HA TYR A 9 2.734 5.423 0.604 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.728 5.595 2.624 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.197 5.093 3.311 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.584 4.419 3.390 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.837 2.351 3.016 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.647 2.343 4.230 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.899 0.276 3.859 1.00 0.00 H new ATOM 0 HH TYR A 9 4.767 -0.699 4.602 1.00 0.00 H new ATOM 132 N HIS A 10 2.199 2.224 0.709 1.00 0.00 N ATOM 133 CA HIS A 10 2.599 0.939 0.150 1.00 0.00 C ATOM 134 C HIS A 10 2.665 1.029 -1.370 1.00 0.00 C ATOM 135 O HIS A 10 1.921 0.344 -2.067 1.00 0.00 O ATOM 136 CB HIS A 10 1.580 -0.129 0.532 1.00 0.00 C ATOM 137 CG HIS A 10 0.257 0.238 -0.077 1.00 0.00 C ATOM 138 ND1 HIS A 10 -0.858 -0.572 0.026 1.00 0.00 N ATOM 139 CD2 HIS A 10 -0.142 1.331 -0.808 1.00 0.00 C ATOM 140 CE1 HIS A 10 -1.867 0.037 -0.624 1.00 0.00 C ATOM 141 NE2 HIS A 10 -1.481 1.201 -1.152 1.00 0.00 N ATOM 0 H HIS A 10 1.291 2.221 1.174 1.00 0.00 H new ATOM 0 HA HIS A 10 3.580 0.677 0.546 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.904 -1.107 0.175 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.492 -0.199 1.616 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -0.907 -1.470 0.508 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.490 2.165 -1.075 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.865 -0.366 -0.708 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.048 1.855 -1.692 1.00 0.00 H new ATOM 149 N CYS A 11 3.552 1.881 -1.874 1.00 0.00 N ATOM 150 CA CYS A 11 3.712 2.077 -3.317 1.00 0.00 C ATOM 151 C CYS A 11 2.399 2.542 -3.964 1.00 0.00 C ATOM 152 O CYS A 11 2.422 3.155 -5.030 1.00 0.00 O ATOM 153 CB CYS A 11 4.221 0.801 -4.009 1.00 0.00 C ATOM 154 SG CYS A 11 4.226 -0.598 -2.860 1.00 0.00 S ATOM 0 H CYS A 11 4.176 2.451 -1.303 1.00 0.00 H new ATOM 0 HA CYS A 11 4.461 2.858 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.589 0.570 -4.866 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.228 0.967 -4.391 1.00 0.00 H new ATOM 159 N LEU A 12 1.270 2.261 -3.298 1.00 0.00 N ATOM 160 CA LEU A 12 -0.063 2.662 -3.776 1.00 0.00 C ATOM 161 C LEU A 12 -0.999 1.457 -3.934 1.00 0.00 C ATOM 162 O LEU A 12 -2.159 1.531 -3.538 1.00 0.00 O ATOM 163 CB LEU A 12 0.009 3.450 -5.095 1.00 0.00 C ATOM 164 CG LEU A 12 -1.398 3.866 -5.540 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.153 2.653 -6.099 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.171 4.459 -4.357 1.00 0.00 C ATOM 0 H LEU A 12 1.254 1.751 -2.415 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.475 3.319 -3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.634 4.334 -4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.477 2.839 -5.867 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.310 4.621 -6.321 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.151 2.959 -6.412 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.611 2.250 -6.955 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.233 1.887 -5.327 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.169 4.751 -4.684 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.252 3.714 -3.565 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.642 5.334 -3.979 1.00 0.00 H new ATOM 178 N PRO A 13 -0.539 0.364 -4.503 1.00 0.00 N ATOM 179 CA PRO A 13 -1.388 -0.851 -4.709 1.00 0.00 C ATOM 180 C PRO A 13 -2.225 -1.224 -3.485 1.00 0.00 C ATOM 181 O PRO A 13 -2.887 -0.374 -2.880 1.00 0.00 O ATOM 182 CB PRO A 13 -0.376 -1.953 -5.017 1.00 0.00 C ATOM 183 CG PRO A 13 0.804 -1.256 -5.602 1.00 0.00 C ATOM 184 CD PRO A 13 0.832 0.153 -5.005 1.00 0.00 C ATOM 0 HA PRO A 13 -2.120 -0.686 -5.499 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.102 -2.498 -4.114 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.788 -2.681 -5.716 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.724 -1.792 -5.368 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.727 -1.213 -6.688 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.566 0.230 -4.203 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.100 0.897 -5.755 1.00 0.00 H new ATOM 192 N CYS A 14 -2.200 -2.511 -3.143 1.00 0.00 N ATOM 193 CA CYS A 14 -2.964 -3.011 -2.004 1.00 0.00 C ATOM 194 C CYS A 14 -2.739 -4.508 -1.825 1.00 0.00 C ATOM 195 O CYS A 14 -3.058 -5.301 -2.711 1.00 0.00 O ATOM 196 CB CYS A 14 -4.450 -2.738 -2.235 1.00 0.00 C ATOM 197 SG CYS A 14 -5.439 -3.503 -0.923 1.00 0.00 S ATOM 0 H CYS A 14 -1.661 -3.223 -3.636 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.630 -2.500 -1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.631 -1.663 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.753 -3.132 -3.205 1.00 0.00 H new ATOM 202 N CYS A 15 -2.188 -4.894 -0.677 1.00 0.00 N ATOM 203 CA CYS A 15 -1.932 -6.303 -0.411 1.00 0.00 C ATOM 204 C CYS A 15 -2.716 -6.772 0.810 1.00 0.00 C ATOM 205 O CYS A 15 -3.089 -5.929 1.609 1.00 0.00 O ATOM 206 CB CYS A 15 -0.438 -6.525 -0.183 1.00 0.00 C ATOM 207 SG CYS A 15 0.393 -6.728 -1.773 1.00 0.00 S ATOM 208 OXT CYS A 15 -2.935 -7.966 0.925 1.00 0.00 O ATOM 0 H CYS A 15 -1.914 -4.260 0.073 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.257 -6.882 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.012 -5.679 0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.282 -7.408 0.436 1.00 0.00 H new