USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 91:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -11.707 -0.366 -2.030 1.00 0.00 N ATOM 81 CA ASN A 6 -10.676 0.649 -2.427 1.00 0.00 C ATOM 82 C ASN A 6 -9.582 0.756 -1.356 1.00 0.00 C ATOM 83 O ASN A 6 -8.414 0.848 -1.674 1.00 0.00 O ATOM 84 CB ASN A 6 -11.432 1.974 -2.554 1.00 0.00 C ATOM 85 CG ASN A 6 -10.557 2.993 -3.291 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.898 3.806 -2.672 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.517 2.981 -4.595 1.00 0.00 N ATOM 0 HA ASN A 6 -10.180 0.375 -3.358 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.366 1.822 -3.095 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.694 2.351 -1.566 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.934 3.653 -5.094 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.069 2.300 -5.116 1.00 0.00 H new ATOM 94 N SER A 7 -9.948 0.738 -0.093 1.00 0.00 N ATOM 95 CA SER A 7 -8.915 0.829 0.989 1.00 0.00 C ATOM 96 C SER A 7 -7.912 -0.322 0.841 1.00 0.00 C ATOM 97 O SER A 7 -6.717 -0.132 0.952 1.00 0.00 O ATOM 98 CB SER A 7 -9.686 0.709 2.306 1.00 0.00 C ATOM 99 OG SER A 7 -8.827 1.059 3.386 1.00 0.00 O ATOM 0 H SER A 7 -10.912 0.665 0.232 1.00 0.00 H new ATOM 0 HA SER A 7 -8.351 1.760 0.945 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.557 1.364 2.292 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.054 -0.309 2.434 1.00 0.00 H new ATOM 0 HG SER A 7 -9.317 0.985 4.231 1.00 0.00 H new ATOM 105 N TYR A 8 -8.391 -1.510 0.570 1.00 0.00 N ATOM 106 CA TYR A 8 -7.469 -2.669 0.391 1.00 0.00 C ATOM 107 C TYR A 8 -6.717 -2.525 -0.941 1.00 0.00 C ATOM 108 O TYR A 8 -5.541 -2.812 -1.033 1.00 0.00 O ATOM 109 CB TYR A 8 -8.380 -3.905 0.381 1.00 0.00 C ATOM 110 CG TYR A 8 -7.637 -5.093 -0.187 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.680 -5.756 0.587 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.906 -5.527 -1.491 1.00 0.00 C ATOM 113 CE1 TYR A 8 -5.990 -6.852 0.058 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.215 -6.622 -2.021 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.257 -7.285 -1.246 1.00 0.00 C ATOM 116 OH TYR A 8 -5.575 -8.364 -1.768 1.00 0.00 O ATOM 0 H TYR A 8 -9.382 -1.726 0.465 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.716 -2.737 1.177 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.716 -4.127 1.394 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.271 -3.705 -0.214 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.473 -5.422 1.593 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.647 -5.016 -2.088 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.251 -7.364 0.656 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.421 -6.955 -3.027 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.882 -8.533 -2.683 1.00 0.00 H new ATOM 126 N LEU A 9 -7.392 -2.074 -1.969 1.00 0.00 N ATOM 127 CA LEU A 9 -6.727 -1.903 -3.299 1.00 0.00 C ATOM 128 C LEU A 9 -5.736 -0.729 -3.272 1.00 0.00 C ATOM 129 O LEU A 9 -4.825 -0.666 -4.076 1.00 0.00 O ATOM 130 CB LEU A 9 -7.869 -1.608 -4.281 1.00 0.00 C ATOM 131 CG LEU A 9 -8.111 -2.823 -5.189 1.00 0.00 C ATOM 132 CD1 LEU A 9 -6.832 -3.156 -5.962 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.521 -4.028 -4.340 1.00 0.00 C ATOM 0 H LEU A 9 -8.378 -1.816 -1.945 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.156 -2.788 -3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.779 -1.368 -3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.623 -0.735 -4.886 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.908 -2.588 -5.894 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.009 -4.019 -6.604 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.544 -2.301 -6.574 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.031 -3.386 -5.259 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.692 -4.888 -4.987 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.727 -4.260 -3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.437 -3.795 -3.796 1.00 0.00 H new ATOM 145 N TRP A 10 -5.914 0.204 -2.368 1.00 0.00 N ATOM 146 CA TRP A 10 -4.990 1.379 -2.300 1.00 0.00 C ATOM 147 C TRP A 10 -4.008 1.236 -1.126 1.00 0.00 C ATOM 148 O TRP A 10 -2.810 1.327 -1.304 1.00 0.00 O ATOM 149 CB TRP A 10 -5.914 2.588 -2.102 1.00 0.00 C ATOM 150 CG TRP A 10 -5.106 3.847 -2.012 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.133 4.216 -2.879 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.190 4.906 -1.016 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.615 5.433 -2.474 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.233 5.899 -1.331 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.996 5.099 0.122 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -4.080 7.042 -0.546 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.845 6.249 0.913 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.889 7.218 0.580 1.00 0.00 C ATOM 0 H TRP A 10 -6.661 0.202 -1.673 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.376 1.475 -3.196 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.617 2.657 -2.932 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.503 2.460 -1.194 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.814 3.653 -3.744 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.867 5.926 -2.961 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.735 4.358 0.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.342 7.786 -0.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.469 6.388 1.783 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.777 8.100 1.193 1.00 0.00 H new ATOM 169 N GLN A 11 -4.501 1.020 0.071 1.00 0.00 N ATOM 170 CA GLN A 11 -3.586 0.884 1.252 1.00 0.00 C ATOM 171 C GLN A 11 -2.658 -0.329 1.089 1.00 0.00 C ATOM 172 O GLN A 11 -1.460 -0.222 1.265 1.00 0.00 O ATOM 173 CB GLN A 11 -4.501 0.698 2.468 1.00 0.00 C ATOM 174 CG GLN A 11 -3.761 1.141 3.735 1.00 0.00 C ATOM 175 CD GLN A 11 -4.492 0.611 4.971 1.00 0.00 C ATOM 176 OE1 GLN A 11 -5.425 1.226 5.449 1.00 0.00 O ATOM 177 NE2 GLN A 11 -4.105 -0.510 5.516 1.00 0.00 N ATOM 0 H GLN A 11 -5.495 0.932 0.282 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.944 1.758 1.359 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.413 1.282 2.343 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.801 -0.346 2.555 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.737 0.768 3.719 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.704 2.229 3.773 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.322 -1.028 5.116 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.585 -0.868 6.341 1.00 0.00 H new ATOM 186 N ARG A 12 -3.199 -1.480 0.756 1.00 0.00 N ATOM 187 CA ARG A 12 -2.335 -2.694 0.584 1.00 0.00 C ATOM 188 C ARG A 12 -1.319 -2.466 -0.541 1.00 0.00 C ATOM 189 O ARG A 12 -0.175 -2.876 -0.442 1.00 0.00 O ATOM 190 CB ARG A 12 -3.292 -3.833 0.217 1.00 0.00 C ATOM 191 CG ARG A 12 -2.651 -5.179 0.572 1.00 0.00 C ATOM 192 CD ARG A 12 -3.306 -5.748 1.835 1.00 0.00 C ATOM 193 NE ARG A 12 -2.542 -5.154 2.970 1.00 0.00 N ATOM 194 CZ ARG A 12 -1.831 -5.924 3.754 1.00 0.00 C ATOM 195 NH1 ARG A 12 -2.375 -6.453 4.817 1.00 0.00 N ATOM 196 NH2 ARG A 12 -0.575 -6.165 3.470 1.00 0.00 N ATOM 0 H ARG A 12 -4.195 -1.630 0.597 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.769 -2.920 1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.235 -3.716 0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.523 -3.798 -0.848 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.768 -5.878 -0.256 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.580 -5.052 0.732 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.361 -5.480 1.887 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.253 -6.837 1.851 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.574 -4.148 3.135 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.354 -6.266 5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.821 -7.053 5.428 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.152 -5.753 2.638 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.020 -6.765 4.080 1.00 0.00 H new ATOM 210 N TRP A 13 -1.722 -1.808 -1.605 1.00 0.00 N ATOM 211 CA TRP A 13 -0.775 -1.543 -2.732 1.00 0.00 C ATOM 212 C TRP A 13 0.371 -0.644 -2.239 1.00 0.00 C ATOM 213 O TRP A 13 1.526 -0.887 -2.531 1.00 0.00 O ATOM 214 CB TRP A 13 -1.633 -0.867 -3.829 1.00 0.00 C ATOM 215 CG TRP A 13 -1.102 0.489 -4.197 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.753 1.654 -3.988 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.161 0.839 -4.840 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.971 2.696 -4.450 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.218 2.245 -4.985 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.252 0.082 -5.299 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.318 2.878 -5.567 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.360 0.714 -5.886 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.393 2.109 -6.020 1.00 0.00 C ATOM 0 H TRP A 13 -2.666 -1.444 -1.739 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.303 -2.445 -3.122 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.655 -1.501 -4.715 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.661 -0.772 -3.479 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.727 1.755 -3.533 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.240 3.679 -4.401 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.238 -0.993 -5.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.338 3.953 -5.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.192 0.122 -6.237 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.248 2.589 -6.473 1.00 0.00 H new ATOM 234 N GLU A 14 0.060 0.380 -1.485 1.00 0.00 N ATOM 235 CA GLU A 14 1.131 1.285 -0.966 1.00 0.00 C ATOM 236 C GLU A 14 1.978 0.549 0.076 1.00 0.00 C ATOM 237 O GLU A 14 3.193 0.607 0.048 1.00 0.00 O ATOM 238 CB GLU A 14 0.394 2.467 -0.336 1.00 0.00 C ATOM 239 CG GLU A 14 -0.169 3.360 -1.446 1.00 0.00 C ATOM 240 CD GLU A 14 -0.824 4.601 -0.834 1.00 0.00 C ATOM 241 OE1 GLU A 14 -1.752 4.439 -0.057 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.389 5.695 -1.157 1.00 0.00 O ATOM 0 H GLU A 14 -0.889 0.629 -1.206 1.00 0.00 H new ATOM 0 HA GLU A 14 1.811 1.615 -1.752 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.413 2.109 0.303 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.073 3.038 0.297 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.630 3.657 -2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.899 2.806 -2.035 1.00 0.00 H new ATOM 249 N ASN A 15 1.347 -0.159 0.987 1.00 0.00 N ATOM 250 CA ASN A 15 2.123 -0.916 2.021 1.00 0.00 C ATOM 251 C ASN A 15 3.163 -1.806 1.333 1.00 0.00 C ATOM 252 O ASN A 15 4.302 -1.875 1.752 1.00 0.00 O ATOM 253 CB ASN A 15 1.097 -1.769 2.776 1.00 0.00 C ATOM 254 CG ASN A 15 1.473 -1.830 4.261 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.619 -1.707 5.117 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.720 -2.017 4.606 1.00 0.00 N ATOM 0 H ASN A 15 0.333 -0.244 1.058 1.00 0.00 H new ATOM 0 HA ASN A 15 2.657 -0.252 2.701 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.100 -1.344 2.660 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.066 -2.775 2.357 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.975 -2.060 5.593 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.438 -2.120 3.889 1.00 0.00 H new ATOM 263 N TRP A 16 2.785 -2.461 0.261 1.00 0.00 N ATOM 264 CA TRP A 16 3.761 -3.318 -0.476 1.00 0.00 C ATOM 265 C TRP A 16 4.749 -2.412 -1.223 1.00 0.00 C ATOM 266 O TRP A 16 5.943 -2.642 -1.214 1.00 0.00 O ATOM 267 CB TRP A 16 2.924 -4.146 -1.463 1.00 0.00 C ATOM 268 CG TRP A 16 3.798 -4.614 -2.585 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.653 -5.660 -2.521 1.00 0.00 C ATOM 270 CD2 TRP A 16 3.930 -4.059 -3.926 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.300 -5.785 -3.736 1.00 0.00 N ATOM 272 CE2 TRP A 16 4.886 -4.822 -4.636 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.316 -2.980 -4.589 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.225 -4.524 -5.956 1.00 0.00 C ATOM 275 CZ3 TRP A 16 3.654 -2.678 -5.918 1.00 0.00 C ATOM 276 CH2 TRP A 16 4.606 -3.448 -6.599 1.00 0.00 C ATOM 0 H TRP A 16 1.844 -2.438 -0.133 1.00 0.00 H new ATOM 0 HA TRP A 16 4.337 -3.967 0.184 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.480 -5.001 -0.953 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.102 -3.545 -1.853 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.805 -6.294 -1.660 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.997 -6.500 -3.943 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.581 -2.381 -4.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.960 -5.120 -6.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.178 -1.848 -6.418 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.862 -3.210 -7.621 1.00 0.00 H new ATOM 287 N PHE A 17 4.249 -1.377 -1.862 1.00 0.00 N ATOM 288 CA PHE A 17 5.140 -0.437 -2.605 1.00 0.00 C ATOM 289 C PHE A 17 6.208 0.117 -1.657 1.00 0.00 C ATOM 290 O PHE A 17 7.388 0.020 -1.920 1.00 0.00 O ATOM 291 CB PHE A 17 4.214 0.682 -3.096 1.00 0.00 C ATOM 292 CG PHE A 17 5.027 1.769 -3.760 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.581 1.553 -5.027 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.225 2.992 -3.107 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.333 2.561 -5.642 1.00 0.00 C ATOM 296 CE2 PHE A 17 5.977 3.999 -3.723 1.00 0.00 C ATOM 297 CZ PHE A 17 6.531 3.783 -4.990 1.00 0.00 C ATOM 0 H PHE A 17 3.256 -1.146 -1.898 1.00 0.00 H new ATOM 0 HA PHE A 17 5.663 -0.917 -3.432 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.485 0.280 -3.800 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.653 1.096 -2.258 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.428 0.609 -5.530 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.798 3.158 -2.129 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.760 2.395 -6.620 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.130 4.943 -3.221 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.112 4.560 -5.465 1.00 0.00 H new ATOM 307 N TRP A 18 5.796 0.679 -0.546 1.00 0.00 N ATOM 308 CA TRP A 18 6.783 1.227 0.438 1.00 0.00 C ATOM 309 C TRP A 18 7.721 0.109 0.912 1.00 0.00 C ATOM 310 O TRP A 18 8.881 0.343 1.190 1.00 0.00 O ATOM 311 CB TRP A 18 5.945 1.758 1.608 1.00 0.00 C ATOM 312 CG TRP A 18 5.143 2.944 1.164 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.815 3.100 1.366 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.591 4.136 0.453 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.417 4.306 0.820 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.475 4.982 0.248 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.842 4.561 -0.031 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.596 6.204 -0.413 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.968 5.791 -0.696 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.847 6.611 -0.886 1.00 0.00 C ATOM 0 H TRP A 18 4.817 0.782 -0.278 1.00 0.00 H new ATOM 0 HA TRP A 18 7.405 2.010 0.004 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.281 0.976 1.975 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.597 2.038 2.436 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.170 2.397 1.872 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.458 4.654 0.838 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.712 3.936 0.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.729 6.832 -0.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.933 6.107 -1.063 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.950 7.557 -1.397 1.00 0.00 H new ATOM 331 N ASN A 19 7.226 -1.104 0.992 1.00 0.00 N ATOM 332 CA ASN A 19 8.082 -2.249 1.434 1.00 0.00 C ATOM 333 C ASN A 19 9.262 -2.452 0.469 1.00 0.00 C ATOM 334 O ASN A 19 10.349 -2.811 0.880 1.00 0.00 O ATOM 335 CB ASN A 19 7.155 -3.469 1.408 1.00 0.00 C ATOM 336 CG ASN A 19 7.458 -4.373 2.603 1.00 0.00 C ATOM 337 OD1 ASN A 19 7.118 -4.050 3.724 1.00 0.00 O ATOM 338 ND2 ASN A 19 8.086 -5.500 2.411 1.00 0.00 N ATOM 0 H ASN A 19 6.262 -1.350 0.769 1.00 0.00 H new ATOM 0 HA ASN A 19 8.512 -2.078 2.421 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.114 -3.147 1.438 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.291 -4.021 0.478 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.292 -6.110 3.202 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.371 -5.771 1.470 1.00 0.00 H new ATOM 345 N VAL A 20 9.057 -2.227 -0.808 1.00 0.00 N ATOM 346 CA VAL A 20 10.175 -2.410 -1.795 1.00 0.00 C ATOM 347 C VAL A 20 10.638 -1.062 -2.381 1.00 0.00 C ATOM 348 O VAL A 20 11.435 -1.028 -3.299 1.00 0.00 O ATOM 349 CB VAL A 20 9.605 -3.312 -2.904 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.245 -4.683 -2.324 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.348 -2.674 -3.513 1.00 0.00 C ATOM 0 H VAL A 20 8.169 -1.926 -1.210 1.00 0.00 H new ATOM 0 HA VAL A 20 11.050 -2.851 -1.318 1.00 0.00 H new ATOM 0 HB VAL A 20 10.360 -3.430 -3.681 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.842 -5.318 -3.113 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.138 -5.147 -1.906 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.498 -4.561 -1.539 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.954 -3.322 -4.296 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.594 -2.543 -2.737 1.00 0.00 H new ATOM 0 HG23 VAL A 20 8.602 -1.703 -3.939 1.00 0.00 H new ATOM 361 N THR A 21 10.152 0.046 -1.865 1.00 0.00 N ATOM 362 CA THR A 21 10.573 1.379 -2.407 1.00 0.00 C ATOM 363 C THR A 21 11.265 2.223 -1.324 1.00 0.00 C ATOM 364 O THR A 21 12.140 3.016 -1.620 1.00 0.00 O ATOM 365 CB THR A 21 9.276 2.056 -2.872 1.00 0.00 C ATOM 366 OG1 THR A 21 8.667 1.266 -3.888 1.00 0.00 O ATOM 367 CG2 THR A 21 9.587 3.446 -3.433 1.00 0.00 C ATOM 0 H THR A 21 9.484 0.084 -1.095 1.00 0.00 H new ATOM 0 HA THR A 21 11.292 1.272 -3.219 1.00 0.00 H new ATOM 0 HB THR A 21 8.599 2.152 -2.023 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.046 0.628 -3.478 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.663 3.921 -3.761 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.053 4.055 -2.658 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.267 3.353 -4.279 1.00 0.00 H new ATOM 375 N LEU A 22 10.881 2.065 -0.081 1.00 0.00 N ATOM 376 CA LEU A 22 11.519 2.866 1.017 1.00 0.00 C ATOM 377 C LEU A 22 13.021 2.574 1.108 1.00 0.00 C ATOM 378 O LEU A 22 13.817 3.458 1.358 1.00 0.00 O ATOM 379 CB LEU A 22 10.818 2.429 2.309 1.00 0.00 C ATOM 380 CG LEU A 22 9.504 3.199 2.484 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.781 2.691 3.734 1.00 0.00 C ATOM 382 CD2 LEU A 22 9.798 4.694 2.643 1.00 0.00 C ATOM 0 H LEU A 22 10.154 1.417 0.223 1.00 0.00 H new ATOM 0 HA LEU A 22 11.415 3.936 0.836 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.619 1.358 2.279 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.470 2.608 3.164 1.00 0.00 H new ATOM 0 HG LEU A 22 8.876 3.045 1.606 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.846 3.237 3.861 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.568 1.628 3.624 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.413 2.846 4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.862 5.238 2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.427 4.850 3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.315 5.060 1.756 1.00 0.00 H new