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= -0.0707 K(o=-0.071,f=-0.89) 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= -0.208 X(o=-0.21,f=0) USER MOD Single : A 19 ASN : amide:sc=-0.00114 X(o=-0.0011,f=-0.23) USER MOD Single : A 21 THR OG1 : rot 87:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -11.752 -1.163 -2.779 1.00 0.00 N ATOM 81 CA ASN A 6 -10.692 -0.222 -3.260 1.00 0.00 C ATOM 82 C ASN A 6 -9.931 0.381 -2.071 1.00 0.00 C ATOM 83 O ASN A 6 -8.728 0.537 -2.121 1.00 0.00 O ATOM 84 CB ASN A 6 -11.436 0.873 -4.036 1.00 0.00 C ATOM 85 CG ASN A 6 -10.671 1.216 -5.319 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.467 1.057 -5.388 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.323 1.690 -6.347 1.00 0.00 N ATOM 0 HA ASN A 6 -9.955 -0.727 -3.884 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.443 0.536 -4.282 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.540 1.763 -3.416 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.822 1.925 -7.204 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -12.333 1.825 -6.293 1.00 0.00 H new ATOM 94 N SER A 7 -10.619 0.711 -0.999 1.00 0.00 N ATOM 95 CA SER A 7 -9.919 1.290 0.193 1.00 0.00 C ATOM 96 C SER A 7 -8.855 0.306 0.696 1.00 0.00 C ATOM 97 O SER A 7 -7.718 0.673 0.930 1.00 0.00 O ATOM 98 CB SER A 7 -11.008 1.495 1.248 1.00 0.00 C ATOM 99 OG SER A 7 -10.532 2.385 2.251 1.00 0.00 O ATOM 0 H SER A 7 -11.629 0.605 -0.900 1.00 0.00 H new ATOM 0 HA SER A 7 -9.411 2.226 -0.040 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.908 1.900 0.784 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.282 0.539 1.695 1.00 0.00 H new ATOM 0 HG SER A 7 -11.229 2.519 2.927 1.00 0.00 H new ATOM 105 N TYR A 8 -9.214 -0.947 0.843 1.00 0.00 N ATOM 106 CA TYR A 8 -8.225 -1.967 1.308 1.00 0.00 C ATOM 107 C TYR A 8 -7.144 -2.158 0.234 1.00 0.00 C ATOM 108 O TYR A 8 -5.970 -2.256 0.533 1.00 0.00 O ATOM 109 CB TYR A 8 -9.041 -3.254 1.503 1.00 0.00 C ATOM 110 CG TYR A 8 -8.117 -4.450 1.534 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.271 -4.655 2.631 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.104 -5.351 0.462 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.414 -5.759 2.656 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.245 -6.456 0.487 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.401 -6.659 1.584 1.00 0.00 C ATOM 116 OH TYR A 8 -5.554 -7.748 1.609 1.00 0.00 O ATOM 0 H TYR A 8 -10.151 -1.306 0.660 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.716 -1.676 2.227 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.608 -3.198 2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.764 -3.363 0.694 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.281 -3.960 3.458 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.757 -5.193 -0.384 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.762 -5.918 3.502 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.234 -7.151 -0.340 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.671 -8.272 0.789 1.00 0.00 H new ATOM 126 N LEU A 9 -7.543 -2.201 -1.016 1.00 0.00 N ATOM 127 CA LEU A 9 -6.555 -2.373 -2.125 1.00 0.00 C ATOM 128 C LEU A 9 -5.591 -1.178 -2.161 1.00 0.00 C ATOM 129 O LEU A 9 -4.403 -1.336 -2.370 1.00 0.00 O ATOM 130 CB LEU A 9 -7.400 -2.428 -3.403 1.00 0.00 C ATOM 131 CG LEU A 9 -7.682 -3.887 -3.774 1.00 0.00 C ATOM 132 CD1 LEU A 9 -8.685 -3.939 -4.927 1.00 0.00 C ATOM 133 CD2 LEU A 9 -6.380 -4.569 -4.202 1.00 0.00 C ATOM 0 H LEU A 9 -8.515 -2.124 -1.315 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.945 -3.268 -2.005 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.338 -1.893 -3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.876 -1.930 -4.219 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.096 -4.404 -2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.884 -4.978 -5.189 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.614 -3.457 -4.623 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.273 -3.419 -5.792 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.583 -5.607 -4.466 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.964 -4.050 -5.066 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.665 -4.536 -3.380 1.00 0.00 H new ATOM 145 N TRP A 10 -6.100 0.011 -1.951 1.00 0.00 N ATOM 146 CA TRP A 10 -5.234 1.231 -1.961 1.00 0.00 C ATOM 147 C TRP A 10 -4.174 1.141 -0.850 1.00 0.00 C ATOM 148 O TRP A 10 -3.014 1.432 -1.069 1.00 0.00 O ATOM 149 CB TRP A 10 -6.207 2.392 -1.711 1.00 0.00 C ATOM 150 CG TRP A 10 -5.464 3.619 -1.282 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.692 4.384 -2.087 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.417 4.233 0.037 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.176 5.432 -1.345 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.592 5.380 -0.030 1.00 0.00 C ATOM 155 CE3 TRP A 10 -6.003 3.908 1.273 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -4.358 6.179 1.090 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.768 4.707 2.403 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.948 5.841 2.311 1.00 0.00 C ATOM 0 H TRP A 10 -7.088 0.190 -1.771 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.686 1.354 -2.895 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.773 2.602 -2.619 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.928 2.110 -0.944 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.508 4.206 -3.136 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.563 6.154 -1.724 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.638 3.038 1.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.726 7.052 1.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.221 4.447 3.348 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.773 6.453 3.183 1.00 0.00 H new ATOM 169 N GLN A 11 -4.565 0.737 0.334 1.00 0.00 N ATOM 170 CA GLN A 11 -3.579 0.626 1.455 1.00 0.00 C ATOM 171 C GLN A 11 -2.544 -0.470 1.155 1.00 0.00 C ATOM 172 O GLN A 11 -1.387 -0.352 1.511 1.00 0.00 O ATOM 173 CB GLN A 11 -4.407 0.260 2.694 1.00 0.00 C ATOM 174 CG GLN A 11 -4.144 1.280 3.807 1.00 0.00 C ATOM 175 CD GLN A 11 -3.192 0.678 4.844 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.611 0.290 5.916 1.00 0.00 O ATOM 177 NE2 GLN A 11 -1.921 0.582 4.570 1.00 0.00 N ATOM 0 H GLN A 11 -5.523 0.480 0.573 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.024 1.553 1.599 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.468 0.245 2.444 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.146 -0.742 3.036 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.712 2.188 3.387 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.083 1.564 4.283 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.567 0.907 3.670 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.280 0.182 5.255 1.00 0.00 H new ATOM 186 N ARG A 12 -2.952 -1.531 0.498 1.00 0.00 N ATOM 187 CA ARG A 12 -1.993 -2.632 0.168 1.00 0.00 C ATOM 188 C ARG A 12 -0.981 -2.162 -0.885 1.00 0.00 C ATOM 189 O ARG A 12 0.184 -2.510 -0.831 1.00 0.00 O ATOM 190 CB ARG A 12 -2.855 -3.770 -0.390 1.00 0.00 C ATOM 191 CG ARG A 12 -2.712 -5.009 0.498 1.00 0.00 C ATOM 192 CD ARG A 12 -1.363 -5.688 0.227 1.00 0.00 C ATOM 193 NE ARG A 12 -1.682 -6.875 -0.619 1.00 0.00 N ATOM 194 CZ ARG A 12 -0.852 -7.257 -1.554 1.00 0.00 C ATOM 195 NH1 ARG A 12 0.110 -8.096 -1.270 1.00 0.00 N ATOM 196 NH2 ARG A 12 -0.990 -6.804 -2.773 1.00 0.00 N ATOM 0 H ARG A 12 -3.908 -1.681 0.176 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.421 -2.947 1.041 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.899 -3.460 -0.433 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.549 -4.004 -1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.783 -4.726 1.548 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.527 -5.706 0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.679 -5.012 -0.286 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.879 -5.987 1.157 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.550 -7.390 -0.467 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.212 -8.452 -0.320 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.758 -8.395 -1.999 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.744 -6.154 -2.993 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.343 -7.101 -3.504 1.00 0.00 H new ATOM 210 N TRP A 13 -1.418 -1.375 -1.843 1.00 0.00 N ATOM 211 CA TRP A 13 -0.483 -0.880 -2.902 1.00 0.00 C ATOM 212 C TRP A 13 0.649 -0.067 -2.254 1.00 0.00 C ATOM 213 O TRP A 13 1.810 -0.269 -2.549 1.00 0.00 O ATOM 214 CB TRP A 13 -1.361 -0.029 -3.851 1.00 0.00 C ATOM 215 CG TRP A 13 -0.832 1.370 -3.993 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.477 2.483 -3.579 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.425 1.821 -4.581 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.698 3.588 -3.873 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.484 3.232 -4.490 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.506 1.149 -5.176 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.579 3.949 -4.974 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.611 1.869 -5.663 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.645 3.266 -5.562 1.00 0.00 C ATOM 0 H TRP A 13 -2.382 -1.055 -1.935 1.00 0.00 H new ATOM 0 HA TRP A 13 0.005 -1.682 -3.455 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.403 -0.503 -4.831 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.382 0.005 -3.470 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.443 2.506 -3.097 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -0.965 4.549 -3.660 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.488 0.072 -5.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.602 5.026 -4.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.438 1.343 -6.117 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.496 3.814 -5.939 1.00 0.00 H new ATOM 234 N GLU A 14 0.321 0.837 -1.365 1.00 0.00 N ATOM 235 CA GLU A 14 1.385 1.643 -0.695 1.00 0.00 C ATOM 236 C GLU A 14 2.204 0.749 0.240 1.00 0.00 C ATOM 237 O GLU A 14 3.411 0.875 0.325 1.00 0.00 O ATOM 238 CB GLU A 14 0.640 2.725 0.085 1.00 0.00 C ATOM 239 CG GLU A 14 0.279 3.862 -0.870 1.00 0.00 C ATOM 240 CD GLU A 14 -0.307 5.034 -0.082 1.00 0.00 C ATOM 241 OE1 GLU A 14 0.453 5.706 0.597 1.00 0.00 O ATOM 242 OE2 GLU A 14 -1.505 5.241 -0.172 1.00 0.00 O ATOM 0 H GLU A 14 -0.634 1.051 -1.076 1.00 0.00 H new ATOM 0 HA GLU A 14 2.087 2.081 -1.405 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.262 2.311 0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.261 3.099 0.899 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.165 4.186 -1.416 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.441 3.513 -1.610 1.00 0.00 H new ATOM 249 N ASN A 15 1.559 -0.171 0.922 1.00 0.00 N ATOM 250 CA ASN A 15 2.309 -1.095 1.827 1.00 0.00 C ATOM 251 C ASN A 15 3.338 -1.874 1.000 1.00 0.00 C ATOM 252 O ASN A 15 4.503 -1.936 1.343 1.00 0.00 O ATOM 253 CB ASN A 15 1.252 -2.039 2.419 1.00 0.00 C ATOM 254 CG ASN A 15 1.921 -3.326 2.924 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.464 -4.413 2.635 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.994 -3.249 3.665 1.00 0.00 N ATOM 0 H ASN A 15 0.550 -0.319 0.890 1.00 0.00 H new ATOM 0 HA ASN A 15 2.848 -0.570 2.616 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.730 -1.545 3.238 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.504 -2.280 1.664 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.445 -4.101 3.999 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.381 -2.337 3.910 1.00 0.00 H new ATOM 263 N TRP A 16 2.913 -2.446 -0.100 1.00 0.00 N ATOM 264 CA TRP A 16 3.861 -3.200 -0.972 1.00 0.00 C ATOM 265 C TRP A 16 4.863 -2.222 -1.593 1.00 0.00 C ATOM 266 O TRP A 16 6.043 -2.500 -1.667 1.00 0.00 O ATOM 267 CB TRP A 16 2.991 -3.857 -2.055 1.00 0.00 C ATOM 268 CG TRP A 16 3.832 -4.167 -3.256 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.614 -5.261 -3.396 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.000 -3.385 -4.474 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.248 -5.204 -4.622 1.00 0.00 N ATOM 272 CE2 TRP A 16 4.902 -4.067 -5.325 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.460 -2.164 -4.921 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.259 -3.555 -6.572 1.00 0.00 C ATOM 275 CZ3 TRP A 16 3.818 -1.647 -6.177 1.00 0.00 C ATOM 276 CH2 TRP A 16 4.715 -2.341 -7.000 1.00 0.00 C ATOM 0 H TRP A 16 1.948 -2.422 -0.430 1.00 0.00 H new ATOM 0 HA TRP A 16 4.433 -3.948 -0.423 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.540 -4.771 -1.669 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.174 -3.191 -2.333 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.725 -6.051 -2.668 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.893 -5.915 -4.966 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.767 -1.622 -4.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.951 -4.093 -7.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.399 -0.709 -6.510 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.986 -1.938 -7.965 1.00 0.00 H new ATOM 287 N PHE A 17 4.397 -1.076 -2.034 1.00 0.00 N ATOM 288 CA PHE A 17 5.314 -0.068 -2.646 1.00 0.00 C ATOM 289 C PHE A 17 6.450 0.255 -1.671 1.00 0.00 C ATOM 290 O PHE A 17 7.609 0.076 -1.984 1.00 0.00 O ATOM 291 CB PHE A 17 4.440 1.167 -2.897 1.00 0.00 C ATOM 292 CG PHE A 17 5.307 2.339 -3.300 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.848 2.400 -4.590 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.569 3.363 -2.382 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.650 3.484 -4.960 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.371 4.447 -2.753 1.00 0.00 C ATOM 297 CZ PHE A 17 6.912 4.507 -4.042 1.00 0.00 C ATOM 0 H PHE A 17 3.417 -0.797 -1.995 1.00 0.00 H new ATOM 0 HA PHE A 17 5.775 -0.424 -3.567 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.713 0.955 -3.681 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.876 1.413 -1.997 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.646 1.610 -5.299 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.152 3.316 -1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.067 3.532 -5.955 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.573 5.237 -2.045 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.532 5.343 -4.329 1.00 0.00 H new ATOM 307 N TRP A 18 6.125 0.716 -0.489 1.00 0.00 N ATOM 308 CA TRP A 18 7.188 1.039 0.511 1.00 0.00 C ATOM 309 C TRP A 18 7.964 -0.230 0.887 1.00 0.00 C ATOM 310 O TRP A 18 9.155 -0.182 1.122 1.00 0.00 O ATOM 311 CB TRP A 18 6.449 1.607 1.726 1.00 0.00 C ATOM 312 CG TRP A 18 6.007 3.006 1.432 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.742 3.466 1.573 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.800 4.132 0.951 1.00 0.00 C ATOM 315 NE1 TRP A 18 4.708 4.800 1.209 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.952 5.256 0.818 1.00 0.00 C ATOM 317 CE3 TRP A 18 8.159 4.284 0.620 1.00 0.00 C ATOM 318 CZ2 TRP A 18 6.434 6.487 0.374 1.00 0.00 C ATOM 319 CZ3 TRP A 18 8.647 5.521 0.172 1.00 0.00 C ATOM 320 CH2 TRP A 18 7.786 6.622 0.050 1.00 0.00 C ATOM 0 H TRP A 18 5.169 0.883 -0.174 1.00 0.00 H new ATOM 0 HA TRP A 18 7.916 1.750 0.120 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.587 0.984 1.964 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.101 1.596 2.599 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.897 2.886 1.914 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.867 5.377 1.227 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.831 3.443 0.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.766 7.331 0.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.692 5.626 -0.080 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.168 7.572 -0.294 1.00 0.00 H new ATOM 331 N ASN A 19 7.300 -1.363 0.934 1.00 0.00 N ATOM 332 CA ASN A 19 8.003 -2.642 1.282 1.00 0.00 C ATOM 333 C ASN A 19 9.216 -2.861 0.361 1.00 0.00 C ATOM 334 O ASN A 19 10.242 -3.354 0.788 1.00 0.00 O ATOM 335 CB ASN A 19 6.955 -3.741 1.067 1.00 0.00 C ATOM 336 CG ASN A 19 7.500 -5.082 1.561 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.248 -5.740 0.865 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.156 -5.521 2.741 1.00 0.00 N ATOM 0 H ASN A 19 6.302 -1.457 0.746 1.00 0.00 H new ATOM 0 HA ASN A 19 8.385 -2.635 2.303 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.038 -3.492 1.602 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.699 -3.810 0.010 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.515 -6.415 3.077 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.528 -4.970 3.327 1.00 0.00 H new ATOM 345 N VAL A 20 9.107 -2.494 -0.896 1.00 0.00 N ATOM 346 CA VAL A 20 10.259 -2.680 -1.840 1.00 0.00 C ATOM 347 C VAL A 20 10.962 -1.339 -2.123 1.00 0.00 C ATOM 348 O VAL A 20 12.122 -1.310 -2.489 1.00 0.00 O ATOM 349 CB VAL A 20 9.657 -3.266 -3.130 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.038 -4.635 -2.836 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.574 -2.334 -3.690 1.00 0.00 C ATOM 0 H VAL A 20 8.273 -2.075 -1.308 1.00 0.00 H new ATOM 0 HA VAL A 20 11.015 -3.341 -1.417 1.00 0.00 H new ATOM 0 HB VAL A 20 10.454 -3.370 -3.867 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.613 -5.046 -3.752 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.807 -5.309 -2.458 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.252 -4.526 -2.088 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.160 -2.764 -4.602 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.781 -2.214 -2.952 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.012 -1.361 -3.914 1.00 0.00 H new ATOM 361 N THR A 21 10.273 -0.232 -1.959 1.00 0.00 N ATOM 362 CA THR A 21 10.907 1.101 -2.223 1.00 0.00 C ATOM 363 C THR A 21 11.814 1.520 -1.057 1.00 0.00 C ATOM 364 O THR A 21 12.770 2.249 -1.245 1.00 0.00 O ATOM 365 CB THR A 21 9.738 2.084 -2.378 1.00 0.00 C ATOM 366 OG1 THR A 21 8.969 1.729 -3.520 1.00 0.00 O ATOM 367 CG2 THR A 21 10.276 3.507 -2.551 1.00 0.00 C ATOM 0 H THR A 21 9.300 -0.195 -1.654 1.00 0.00 H new ATOM 0 HA THR A 21 11.539 1.075 -3.111 1.00 0.00 H new ATOM 0 HB THR A 21 9.112 2.041 -1.486 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.300 1.059 -3.268 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.442 4.200 -2.661 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.864 3.782 -1.676 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.905 3.553 -3.440 1.00 0.00 H new ATOM 375 N LEU A 22 11.526 1.068 0.137 1.00 0.00 N ATOM 376 CA LEU A 22 12.378 1.447 1.312 1.00 0.00 C ATOM 377 C LEU A 22 13.717 0.693 1.290 1.00 0.00 C ATOM 378 O LEU A 22 14.627 1.029 2.025 1.00 0.00 O ATOM 379 CB LEU A 22 11.566 1.056 2.551 1.00 0.00 C ATOM 380 CG LEU A 22 10.427 2.062 2.768 1.00 0.00 C ATOM 381 CD1 LEU A 22 9.577 1.622 3.963 1.00 0.00 C ATOM 382 CD2 LEU A 22 11.010 3.451 3.049 1.00 0.00 C ATOM 0 H LEU A 22 10.740 0.454 0.352 1.00 0.00 H new ATOM 0 HA LEU A 22 12.619 2.510 1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.158 0.053 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.213 1.031 3.428 1.00 0.00 H new ATOM 0 HG LEU A 22 9.809 2.102 1.871 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.768 2.336 4.117 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.157 0.635 3.767 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.200 1.581 4.857 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.198 4.162 3.202 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.631 3.411 3.944 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.616 3.770 2.201 1.00 0.00 H new