USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 7 GLN : amide:sc= -0.345 X(o=-0.35,f=-0.17) USER MOD Single : A 10 CYS SG : rot 57:sc= 1.1 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PRO A 5 -1.733 7.054 -0.908 1.00 0.00 N ATOM 55 CA PRO A 5 -0.422 7.000 -0.270 1.00 0.00 C ATOM 56 C PRO A 5 0.191 5.598 -0.210 1.00 0.00 C ATOM 57 O PRO A 5 1.332 5.417 -0.631 1.00 0.00 O ATOM 58 CB PRO A 5 -0.611 7.586 1.132 1.00 0.00 C ATOM 59 CG PRO A 5 -1.789 8.536 0.952 1.00 0.00 C ATOM 60 CD PRO A 5 -2.659 7.791 -0.059 1.00 0.00 C ATOM 0 HA PRO A 5 0.292 7.570 -0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.827 6.811 1.867 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.281 8.110 1.474 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.316 8.712 1.890 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.473 9.509 0.577 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.352 7.116 0.443 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.260 8.486 -0.646 1.00 0.00 H new ATOM 68 N LEU A 6 -0.548 4.621 0.334 1.00 0.00 N ATOM 69 CA LEU A 6 -0.034 3.279 0.595 1.00 0.00 C ATOM 70 C LEU A 6 -0.506 2.271 -0.455 1.00 0.00 C ATOM 71 O LEU A 6 -0.404 1.071 -0.218 1.00 0.00 O ATOM 72 CB LEU A 6 -0.456 2.820 2.002 1.00 0.00 C ATOM 73 CG LEU A 6 -0.113 3.809 3.128 1.00 0.00 C ATOM 74 CD1 LEU A 6 -0.534 3.211 4.475 1.00 0.00 C ATOM 75 CD2 LEU A 6 1.381 4.151 3.180 1.00 0.00 C ATOM 0 H LEU A 6 -1.523 4.745 0.605 1.00 0.00 H new ATOM 0 HA LEU A 6 1.054 3.323 0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.532 2.645 2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.023 1.865 2.217 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.656 4.732 2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.292 3.910 5.275 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.608 3.023 4.470 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.002 2.274 4.639 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.566 4.853 3.993 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.957 3.241 3.348 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.684 4.603 2.235 1.00 0.00 H new ATOM 87 N GLN A 7 -1.015 2.725 -1.608 1.00 0.00 N ATOM 88 CA GLN A 7 -1.595 1.836 -2.609 1.00 0.00 C ATOM 89 C GLN A 7 -0.590 0.776 -3.060 1.00 0.00 C ATOM 90 O GLN A 7 -0.915 -0.408 -3.104 1.00 0.00 O ATOM 91 CB GLN A 7 -2.100 2.658 -3.799 1.00 0.00 C ATOM 92 CG GLN A 7 -2.895 1.825 -4.813 1.00 0.00 C ATOM 93 CD GLN A 7 -4.162 1.231 -4.200 1.00 0.00 C ATOM 94 OE1 GLN A 7 -5.203 1.882 -4.171 1.00 0.00 O ATOM 95 NE2 GLN A 7 -4.078 -0.005 -3.706 1.00 0.00 N ATOM 0 H GLN A 7 -1.034 3.711 -1.867 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.438 1.310 -2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.729 3.469 -3.432 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.249 3.117 -4.303 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.163 2.450 -5.664 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.266 1.021 -5.194 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.194 -0.513 -3.749 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.897 -0.443 -3.285 1.00 0.00 H new ATOM 104 N TRP A 8 0.633 1.210 -3.375 1.00 0.00 N ATOM 105 CA TRP A 8 1.739 0.347 -3.756 1.00 0.00 C ATOM 106 C TRP A 8 1.997 -0.734 -2.699 1.00 0.00 C ATOM 107 O TRP A 8 2.122 -1.905 -3.047 1.00 0.00 O ATOM 108 CB TRP A 8 2.980 1.205 -4.024 1.00 0.00 C ATOM 109 CG TRP A 8 3.537 1.946 -2.845 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.036 3.081 -2.308 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.701 1.606 -2.036 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.793 3.461 -1.219 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.843 2.589 -1.013 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.652 0.563 -2.064 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.881 2.542 -0.070 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.706 0.516 -1.134 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.819 1.499 -0.134 1.00 0.00 C ATOM 0 H TRP A 8 0.881 2.199 -3.370 1.00 0.00 H new ATOM 0 HA TRP A 8 1.482 -0.183 -4.673 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.762 0.561 -4.425 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.735 1.930 -4.800 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.171 3.612 -2.677 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.602 4.280 -0.641 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.569 -0.212 -2.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.958 3.299 0.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.434 -0.280 -1.188 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.625 1.452 0.583 1.00 0.00 H new ATOM 128 N LEU A 9 2.037 -0.352 -1.415 1.00 0.00 N ATOM 129 CA LEU A 9 2.172 -1.278 -0.297 1.00 0.00 C ATOM 130 C LEU A 9 1.021 -2.287 -0.273 1.00 0.00 C ATOM 131 O LEU A 9 1.261 -3.472 -0.053 1.00 0.00 O ATOM 132 CB LEU A 9 2.253 -0.503 1.029 1.00 0.00 C ATOM 133 CG LEU A 9 3.691 -0.099 1.378 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.696 1.177 2.224 1.00 0.00 C ATOM 135 CD2 LEU A 9 4.383 -1.219 2.161 1.00 0.00 C ATOM 0 H LEU A 9 1.975 0.624 -1.126 1.00 0.00 H new ATOM 0 HA LEU A 9 3.098 -1.839 -0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.632 0.391 0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.845 -1.117 1.832 1.00 0.00 H new ATOM 0 HG LEU A 9 4.228 0.080 0.447 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.724 1.451 2.464 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.226 1.986 1.665 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.142 1.004 3.147 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.403 -0.918 2.402 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.834 -1.411 3.083 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.405 -2.126 1.556 1.00 0.00 H new ATOM 147 N CYS A 10 -0.217 -1.832 -0.511 1.00 0.00 N ATOM 148 CA CYS A 10 -1.382 -2.707 -0.522 1.00 0.00 C ATOM 149 C CYS A 10 -1.220 -3.808 -1.570 1.00 0.00 C ATOM 150 O CYS A 10 -1.329 -4.989 -1.246 1.00 0.00 O ATOM 151 CB CYS A 10 -2.682 -1.926 -0.754 1.00 0.00 C ATOM 152 SG CYS A 10 -2.974 -0.529 0.357 1.00 0.00 S ATOM 0 H CYS A 10 -0.431 -0.853 -0.699 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.451 -3.169 0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.683 -1.556 -1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.520 -2.618 -0.664 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.979 0.303 0.278 1.00 0.00 H new ATOM 157 N GLU A 11 -0.954 -3.418 -2.822 1.00 0.00 N ATOM 158 CA GLU A 11 -0.866 -4.346 -3.941 1.00 0.00 C ATOM 159 C GLU A 11 0.365 -5.251 -3.848 1.00 0.00 C ATOM 160 O GLU A 11 0.290 -6.414 -4.239 1.00 0.00 O ATOM 161 CB GLU A 11 -0.858 -3.584 -5.276 1.00 0.00 C ATOM 162 CG GLU A 11 -2.073 -2.669 -5.479 1.00 0.00 C ATOM 163 CD GLU A 11 -3.398 -3.388 -5.240 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.798 -4.156 -6.142 1.00 0.00 O ATOM 165 OE2 GLU A 11 -3.983 -3.160 -4.159 1.00 0.00 O ATOM 0 H GLU A 11 -0.794 -2.445 -3.082 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.748 -4.984 -3.895 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.050 -2.984 -5.335 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.817 -4.304 -6.093 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.999 -1.818 -4.802 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.058 -2.271 -6.494 1.00 0.00 H new ATOM 172 N LYS A 12 1.500 -4.716 -3.381 1.00 0.00 N ATOM 173 CA LYS A 12 2.784 -5.402 -3.432 1.00 0.00 C ATOM 174 C LYS A 12 3.021 -6.244 -2.176 1.00 0.00 C ATOM 175 O LYS A 12 3.267 -7.444 -2.284 1.00 0.00 O ATOM 176 CB LYS A 12 3.899 -4.373 -3.665 1.00 0.00 C ATOM 177 CG LYS A 12 5.224 -5.045 -4.049 1.00 0.00 C ATOM 178 CD LYS A 12 6.268 -4.021 -4.517 1.00 0.00 C ATOM 179 CE LYS A 12 6.822 -3.195 -3.354 1.00 0.00 C ATOM 180 NZ LYS A 12 7.789 -2.188 -3.821 1.00 0.00 N ATOM 0 H LYS A 12 1.547 -3.790 -2.956 1.00 0.00 H new ATOM 0 HA LYS A 12 2.784 -6.103 -4.267 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.599 -3.684 -4.455 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.041 -3.780 -2.762 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.614 -5.596 -3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.047 -5.772 -4.842 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.087 -4.540 -5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.818 -3.355 -5.253 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.002 -2.700 -2.835 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.303 -3.856 -2.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.145 -1.646 -3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.583 -2.663 -4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.322 -1.543 -4.490 1.00 0.00 H new ATOM 194 N TYR A 13 2.962 -5.623 -0.991 1.00 0.00 N ATOM 195 CA TYR A 13 3.304 -6.270 0.270 1.00 0.00 C ATOM 196 C TYR A 13 2.086 -6.946 0.894 1.00 0.00 C ATOM 197 O TYR A 13 2.176 -8.108 1.289 1.00 0.00 O ATOM 198 CB TYR A 13 3.895 -5.255 1.256 1.00 0.00 C ATOM 199 CG TYR A 13 5.345 -4.892 1.004 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.676 -3.844 0.126 1.00 0.00 C ATOM 201 CD2 TYR A 13 6.363 -5.538 1.732 1.00 0.00 C ATOM 202 CE1 TYR A 13 7.004 -3.393 0.038 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.698 -5.120 1.603 1.00 0.00 C ATOM 204 CZ TYR A 13 8.018 -4.038 0.766 1.00 0.00 C ATOM 205 OH TYR A 13 9.311 -3.616 0.662 1.00 0.00 O ATOM 0 H TYR A 13 2.673 -4.651 -0.886 1.00 0.00 H new ATOM 0 HA TYR A 13 4.050 -7.034 0.054 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.296 -4.345 1.221 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.806 -5.656 2.265 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.909 -3.386 -0.481 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.117 -6.357 2.391 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.246 -2.549 -0.591 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.479 -5.631 2.147 1.00 0.00 H new ATOM 0 HH TYR A 13 9.883 -4.171 1.233 1.00 0.00 H new ATOM 215 N PHE A 14 0.956 -6.234 0.998 1.00 0.00 N ATOM 216 CA PHE A 14 -0.188 -6.703 1.773 1.00 0.00 C ATOM 217 C PHE A 14 -1.091 -7.549 0.871 1.00 0.00 C ATOM 218 O PHE A 14 -2.241 -7.202 0.609 1.00 0.00 O ATOM 219 CB PHE A 14 -0.944 -5.513 2.390 1.00 0.00 C ATOM 220 CG PHE A 14 -0.119 -4.430 3.073 1.00 0.00 C ATOM 221 CD1 PHE A 14 1.140 -4.705 3.645 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.645 -3.127 3.161 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.888 -3.674 4.240 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.098 -2.098 3.762 1.00 0.00 C ATOM 225 CZ PHE A 14 1.364 -2.372 4.305 1.00 0.00 C ATOM 0 H PHE A 14 0.815 -5.328 0.551 1.00 0.00 H new ATOM 0 HA PHE A 14 0.153 -7.326 2.600 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.529 -5.041 1.601 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.651 -5.907 3.120 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.531 -5.711 3.626 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.627 -2.917 2.763 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.866 -3.883 4.647 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.304 -1.097 3.807 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.934 -1.583 4.772 1.00 0.00 H new