USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 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 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N GLY A 2 -4.586 7.702 -5.129 1.00 0.00 N ATOM 8 CA GLY A 2 -3.316 7.262 -4.561 1.00 0.00 C ATOM 9 C GLY A 2 -3.514 6.064 -3.642 1.00 0.00 C ATOM 10 O GLY A 2 -4.638 5.735 -3.266 1.00 0.00 O ATOM 0 HA2 GLY A 2 -2.627 6.999 -5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.860 8.080 -4.004 1.00 0.00 H new ATOM 14 N CYS A 3 -2.415 5.411 -3.289 1.00 0.00 N ATOM 15 CA CYS A 3 -2.486 4.244 -2.422 1.00 0.00 C ATOM 16 C CYS A 3 -2.998 4.631 -1.024 1.00 0.00 C ATOM 17 O CYS A 3 -2.481 5.567 -0.415 1.00 0.00 O ATOM 18 CB CYS A 3 -1.112 3.590 -2.297 1.00 0.00 C ATOM 19 SG CYS A 3 -1.285 2.058 -1.360 1.00 0.00 S ATOM 0 H CYS A 3 -1.473 5.666 -3.586 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.184 3.536 -2.869 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.700 3.384 -3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.417 4.263 -1.796 1.00 0.00 H new ATOM 24 N PRO A 4 -3.994 3.940 -0.499 1.00 0.00 N ATOM 25 CA PRO A 4 -4.557 4.244 0.854 1.00 0.00 C ATOM 26 C PRO A 4 -3.581 3.894 1.980 1.00 0.00 C ATOM 27 O PRO A 4 -3.679 4.427 3.085 1.00 0.00 O ATOM 28 CB PRO A 4 -5.817 3.379 0.927 1.00 0.00 C ATOM 29 CG PRO A 4 -5.558 2.241 0.003 1.00 0.00 C ATOM 30 CD PRO A 4 -4.691 2.798 -1.121 1.00 0.00 C ATOM 0 HA PRO A 4 -4.760 5.307 0.983 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.997 3.029 1.943 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.700 3.941 0.623 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.050 1.427 0.520 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.491 1.837 -0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.986 2.052 -1.489 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.294 3.114 -1.972 1.00 0.00 H new ATOM 38 N CYS A 5 -2.642 3.001 1.686 1.00 0.00 N ATOM 39 CA CYS A 5 -1.654 2.588 2.677 1.00 0.00 C ATOM 40 C CYS A 5 -0.519 3.598 2.775 1.00 0.00 C ATOM 41 O CYS A 5 0.081 3.977 1.767 1.00 0.00 O ATOM 42 CB CYS A 5 -1.074 1.222 2.310 1.00 0.00 C ATOM 43 SG CYS A 5 -2.131 -0.093 2.958 1.00 0.00 S ATOM 0 H CYS A 5 -2.544 2.552 0.776 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.159 2.528 3.641 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.991 1.132 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.067 1.124 2.716 1.00 0.00 H new ATOM 48 N ILE A 6 -0.215 4.014 3.998 1.00 0.00 N ATOM 49 CA ILE A 6 0.864 4.964 4.221 1.00 0.00 C ATOM 50 C ILE A 6 2.185 4.355 3.778 1.00 0.00 C ATOM 51 O ILE A 6 2.983 5.005 3.105 1.00 0.00 O ATOM 52 CB ILE A 6 0.942 5.326 5.701 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.308 6.113 6.096 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.182 6.187 5.950 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.370 6.240 7.619 1.00 0.00 C ATOM 0 H ILE A 6 -0.697 3.710 4.844 1.00 0.00 H new ATOM 0 HA ILE A 6 0.667 5.865 3.641 1.00 0.00 H new ATOM 0 HB ILE A 6 1.005 4.415 6.296 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.288 7.102 5.638 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.201 5.609 5.726 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.239 6.446 7.007 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.075 5.630 5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.117 7.099 5.356 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.261 6.801 7.901 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.410 5.247 8.066 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.517 6.763 7.977 1.00 0.00 H new ATOM 67 N TRP A 7 2.405 3.101 4.156 1.00 0.00 N ATOM 68 CA TRP A 7 3.633 2.413 3.782 1.00 0.00 C ATOM 69 C TRP A 7 3.338 1.328 2.737 1.00 0.00 C ATOM 70 O TRP A 7 2.688 0.331 3.047 1.00 0.00 O ATOM 71 CB TRP A 7 4.267 1.777 5.016 1.00 0.00 C ATOM 72 CG TRP A 7 4.557 2.848 6.012 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.701 3.264 6.970 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.762 3.655 6.155 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.304 4.275 7.697 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.575 4.552 7.234 1.00 0.00 C ATOM 77 CE3 TRP A 7 6.986 3.696 5.464 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.567 5.457 7.613 1.00 0.00 C ATOM 79 CZ3 TRP A 7 7.987 4.607 5.843 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.776 5.486 6.916 1.00 0.00 C ATOM 0 H TRP A 7 1.757 2.546 4.715 1.00 0.00 H new ATOM 0 HA TRP A 7 4.324 3.139 3.353 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.595 1.034 5.445 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.185 1.257 4.743 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.709 2.872 7.141 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.863 4.757 8.480 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.158 3.023 4.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.400 6.131 8.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.923 4.630 5.305 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.548 6.184 7.202 1.00 0.00 H new ATOM 91 N PRO A 8 3.787 1.494 1.511 1.00 0.00 N ATOM 92 CA PRO A 8 3.541 0.490 0.431 1.00 0.00 C ATOM 93 C PRO A 8 4.285 -0.818 0.681 1.00 0.00 C ATOM 94 O PRO A 8 3.899 -1.872 0.174 1.00 0.00 O ATOM 95 CB PRO A 8 4.028 1.203 -0.841 1.00 0.00 C ATOM 96 CG PRO A 8 5.029 2.198 -0.374 1.00 0.00 C ATOM 97 CD PRO A 8 4.575 2.637 1.013 1.00 0.00 C ATOM 0 HA PRO A 8 2.495 0.190 0.367 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.473 0.497 -1.542 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.202 1.690 -1.360 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.026 1.759 -0.337 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.080 3.048 -1.054 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.425 2.849 1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.975 3.546 0.967 1.00 0.00 H new ATOM 105 N GLU A 9 5.337 -0.748 1.482 1.00 0.00 N ATOM 106 CA GLU A 9 6.108 -1.935 1.809 1.00 0.00 C ATOM 107 C GLU A 9 5.311 -2.842 2.751 1.00 0.00 C ATOM 108 O GLU A 9 5.609 -4.029 2.881 1.00 0.00 O ATOM 109 CB GLU A 9 7.422 -1.521 2.465 1.00 0.00 C ATOM 110 CG GLU A 9 7.146 -0.984 3.869 1.00 0.00 C ATOM 111 CD GLU A 9 8.414 -0.367 4.448 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.407 -0.331 3.740 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.372 0.063 5.588 1.00 0.00 O ATOM 0 H GLU A 9 5.674 0.112 1.914 1.00 0.00 H new ATOM 0 HA GLU A 9 6.320 -2.489 0.894 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.099 -2.374 2.517 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.916 -0.758 1.863 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.352 -0.238 3.833 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.796 -1.790 4.514 1.00 0.00 H new ATOM 120 N LEU A 10 4.294 -2.274 3.402 1.00 0.00 N ATOM 121 CA LEU A 10 3.462 -3.040 4.324 1.00 0.00 C ATOM 122 C LEU A 10 2.137 -3.436 3.663 1.00 0.00 C ATOM 123 O LEU A 10 1.344 -4.177 4.245 1.00 0.00 O ATOM 124 CB LEU A 10 3.182 -2.200 5.574 1.00 0.00 C ATOM 125 CG LEU A 10 4.510 -1.771 6.209 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.235 -0.890 7.430 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.301 -3.009 6.645 1.00 0.00 C ATOM 0 H LEU A 10 4.030 -1.293 3.307 1.00 0.00 H new ATOM 0 HA LEU A 10 3.995 -3.950 4.600 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.592 -1.322 5.311 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.594 -2.776 6.288 1.00 0.00 H new ATOM 0 HG LEU A 10 5.090 -1.210 5.477 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.180 -0.586 7.880 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.679 -0.005 7.122 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.650 -1.451 8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.244 -2.698 7.095 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.720 -3.574 7.373 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.503 -3.636 5.777 1.00 0.00 H new ATOM 139 N CYS A 11 1.904 -2.945 2.447 1.00 0.00 N ATOM 140 CA CYS A 11 0.680 -3.260 1.724 1.00 0.00 C ATOM 141 C CYS A 11 1.001 -3.742 0.308 1.00 0.00 C ATOM 142 O CYS A 11 0.706 -3.066 -0.677 1.00 0.00 O ATOM 143 CB CYS A 11 -0.219 -2.022 1.654 1.00 0.00 C ATOM 144 SG CYS A 11 -0.834 -1.605 3.304 1.00 0.00 S ATOM 0 H CYS A 11 2.546 -2.330 1.946 1.00 0.00 H new ATOM 0 HA CYS A 11 0.160 -4.056 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.339 -1.181 1.242 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.057 -2.209 0.982 1.00 0.00 H new ATOM 149 N PRO A 12 1.594 -4.898 0.205 1.00 0.00 N ATOM 150 CA PRO A 12 1.971 -5.512 -1.106 1.00 0.00 C ATOM 151 C PRO A 12 0.749 -5.951 -1.908 1.00 0.00 C ATOM 152 O PRO A 12 0.825 -6.158 -3.119 1.00 0.00 O ATOM 153 CB PRO A 12 2.827 -6.713 -0.705 1.00 0.00 C ATOM 154 CG PRO A 12 2.368 -7.070 0.667 1.00 0.00 C ATOM 155 CD PRO A 12 1.972 -5.755 1.335 1.00 0.00 C ATOM 0 HA PRO A 12 2.493 -4.810 -1.756 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.690 -7.544 -1.396 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.888 -6.463 -0.714 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.523 -7.758 0.629 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.160 -7.568 1.226 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.144 -5.891 2.030 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.798 -5.329 1.904 1.00 0.00 H new ATOM 163 N TRP A 13 -0.378 -6.090 -1.219 1.00 0.00 N ATOM 164 CA TRP A 13 -1.620 -6.502 -1.865 1.00 0.00 C ATOM 165 C TRP A 13 -2.351 -5.305 -2.484 1.00 0.00 C ATOM 166 O TRP A 13 -3.459 -5.448 -2.999 1.00 0.00 O ATOM 167 CB TRP A 13 -2.544 -7.218 -0.864 1.00 0.00 C ATOM 168 CG TRP A 13 -2.540 -6.498 0.444 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.298 -5.421 0.745 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.753 -6.791 1.634 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.008 -5.016 2.035 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.065 -5.833 2.627 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.803 -7.781 1.943 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.456 -5.855 3.880 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.190 -7.810 3.205 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.514 -6.847 4.173 1.00 0.00 C ATOM 0 H TRP A 13 -0.458 -5.924 -0.216 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.358 -7.195 -2.664 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.558 -7.262 -1.261 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.212 -8.247 -0.723 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.014 -4.953 0.086 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.438 -4.212 2.493 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.543 -8.524 1.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.710 -5.111 4.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.535 -8.578 3.432 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.037 -6.872 5.142 1.00 0.00 H new ATOM 187 N ILE A 14 -1.726 -4.127 -2.439 1.00 0.00 N ATOM 188 CA ILE A 14 -2.339 -2.932 -3.011 1.00 0.00 C ATOM 189 C ILE A 14 -1.566 -2.498 -4.253 1.00 0.00 C ATOM 190 O ILE A 14 -0.399 -2.113 -4.171 1.00 0.00 O ATOM 191 CB ILE A 14 -2.328 -1.804 -1.975 1.00 0.00 C ATOM 192 CG1 ILE A 14 -3.026 -2.253 -0.688 1.00 0.00 C ATOM 193 CG2 ILE A 14 -3.037 -0.572 -2.535 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.533 -2.414 -0.914 1.00 0.00 C ATOM 0 H ILE A 14 -0.809 -3.978 -2.018 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.368 -3.155 -3.291 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.291 -1.554 -1.749 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.601 -3.198 -0.349 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.848 -1.523 0.101 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.024 0.225 -1.791 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.524 -0.235 -3.436 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.069 -0.825 -2.778 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.008 -2.734 0.014 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.957 -1.461 -1.229 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.707 -3.162 -1.687 1.00 0.00 H new ATOM 206 N ARG A 15 -2.228 -2.567 -5.401 1.00 0.00 N ATOM 207 CA ARG A 15 -1.601 -2.194 -6.661 1.00 0.00 C ATOM 208 C ARG A 15 -1.151 -0.740 -6.638 1.00 0.00 C ATOM 209 O ARG A 15 -0.148 -0.380 -7.254 1.00 0.00 O ATOM 210 CB ARG A 15 -2.590 -2.408 -7.804 1.00 0.00 C ATOM 211 CG ARG A 15 -3.757 -1.434 -7.650 1.00 0.00 C ATOM 212 CD ARG A 15 -4.813 -1.732 -8.713 1.00 0.00 C ATOM 213 NE ARG A 15 -5.392 -3.051 -8.488 1.00 0.00 N ATOM 214 CZ ARG A 15 -6.230 -3.608 -9.366 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.562 -2.982 -10.466 1.00 0.00 N ATOM 216 NH2 ARG A 15 -6.728 -4.790 -9.126 1.00 0.00 N ATOM 0 H ARG A 15 -3.196 -2.877 -5.485 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.722 -2.821 -6.809 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.095 -2.252 -8.763 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.955 -3.435 -7.797 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.192 -1.525 -6.655 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.404 -0.408 -7.751 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.595 -0.973 -8.683 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.364 -1.688 -9.705 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.151 -3.561 -7.638 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.180 -2.057 -10.662 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.203 -3.419 -11.128 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.477 -5.285 -8.270 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.368 -5.219 -9.794 1.00 0.00 H new ATOM 230 N SER A 16 -1.889 0.092 -5.918 1.00 0.00 N ATOM 231 CA SER A 16 -1.545 1.502 -5.817 1.00 0.00 C ATOM 232 C SER A 16 -0.191 1.669 -5.133 1.00 0.00 C ATOM 233 O SER A 16 0.600 2.536 -5.500 1.00 0.00 O ATOM 234 CB SER A 16 -2.618 2.252 -5.032 1.00 0.00 C ATOM 235 OG SER A 16 -3.840 2.220 -5.756 1.00 0.00 O ATOM 0 H SER A 16 -2.723 -0.182 -5.399 1.00 0.00 H new ATOM 0 HA SER A 16 -1.486 1.917 -6.823 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.752 1.797 -4.051 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.308 3.284 -4.865 1.00 0.00 H new ATOM 0 HG SER A 16 -4.531 2.700 -5.253 1.00 0.00 H new ATOM 241 N CYS A 17 0.059 0.832 -4.131 1.00 0.00 N ATOM 242 CA CYS A 17 1.312 0.884 -3.387 1.00 0.00 C ATOM 243 C CYS A 17 2.402 0.097 -4.113 1.00 0.00 C ATOM 244 O CYS A 17 3.566 0.130 -3.717 1.00 0.00 O ATOM 245 CB CYS A 17 1.093 0.299 -1.993 1.00 0.00 C ATOM 246 SG CYS A 17 0.606 1.611 -0.843 1.00 0.00 S ATOM 0 H CYS A 17 -0.589 0.110 -3.816 1.00 0.00 H new ATOM 0 HA CYS A 17 1.634 1.922 -3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.321 -0.470 -2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.006 -0.182 -1.644 1.00 0.00 H new