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 Set 1.1: A 11 GLN : amide:sc= 0 X(o=-0.43,f=-0.0077) USER MOD Set 1.2: A 15 ASN : amide:sc= -0.434 X(o=-0.43,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0352 USER MOD Single : A 8 TYR OH : rot 180:sc= 0.882 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 21 THR OG1 : rot 95:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.271 -1.024 -1.533 1.00 0.00 N ATOM 81 CA ASN A 6 -11.335 -0.138 -2.295 1.00 0.00 C ATOM 82 C ASN A 6 -10.305 0.490 -1.350 1.00 0.00 C ATOM 83 O ASN A 6 -9.149 0.635 -1.701 1.00 0.00 O ATOM 84 CB ASN A 6 -12.216 0.946 -2.924 1.00 0.00 C ATOM 85 CG ASN A 6 -12.127 0.853 -4.448 1.00 0.00 C ATOM 86 OD1 ASN A 6 -13.074 0.457 -5.099 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.023 1.201 -5.050 1.00 0.00 N ATOM 0 HA ASN A 6 -10.778 -0.693 -3.050 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -13.250 0.823 -2.601 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.893 1.932 -2.589 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.955 1.141 -6.066 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.228 1.533 -4.505 1.00 0.00 H new ATOM 94 N SER A 7 -10.709 0.853 -0.153 1.00 0.00 N ATOM 95 CA SER A 7 -9.741 1.460 0.815 1.00 0.00 C ATOM 96 C SER A 7 -8.583 0.484 1.058 1.00 0.00 C ATOM 97 O SER A 7 -7.427 0.830 0.896 1.00 0.00 O ATOM 98 CB SER A 7 -10.537 1.691 2.104 1.00 0.00 C ATOM 99 OG SER A 7 -11.259 0.510 2.438 1.00 0.00 O ATOM 0 H SER A 7 -11.664 0.755 0.193 1.00 0.00 H new ATOM 0 HA SER A 7 -9.312 2.391 0.446 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.862 1.959 2.917 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.226 2.526 1.973 1.00 0.00 H new ATOM 0 HG SER A 7 -11.766 0.659 3.263 1.00 0.00 H new ATOM 105 N TYR A 8 -8.894 -0.738 1.423 1.00 0.00 N ATOM 106 CA TYR A 8 -7.821 -1.756 1.654 1.00 0.00 C ATOM 107 C TYR A 8 -7.105 -2.053 0.328 1.00 0.00 C ATOM 108 O TYR A 8 -5.899 -2.206 0.288 1.00 0.00 O ATOM 109 CB TYR A 8 -8.555 -2.999 2.174 1.00 0.00 C ATOM 110 CG TYR A 8 -7.659 -4.210 2.052 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.576 -4.370 2.922 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.911 -5.168 1.063 1.00 0.00 C ATOM 113 CE1 TYR A 8 -5.743 -5.488 2.805 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.079 -6.287 0.945 1.00 0.00 C ATOM 115 CZ TYR A 8 -5.995 -6.447 1.816 1.00 0.00 C ATOM 116 OH TYR A 8 -5.172 -7.549 1.702 1.00 0.00 O ATOM 0 H TYR A 8 -9.846 -1.074 1.571 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.062 -1.419 2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.845 -2.853 3.215 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.472 -3.155 1.606 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.382 -3.630 3.685 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.747 -5.044 0.391 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.906 -5.611 3.477 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.273 -7.027 0.182 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.485 -8.117 0.967 1.00 0.00 H new ATOM 126 N LEU A 9 -7.846 -2.123 -0.754 1.00 0.00 N ATOM 127 CA LEU A 9 -7.222 -2.394 -2.086 1.00 0.00 C ATOM 128 C LEU A 9 -6.215 -1.288 -2.424 1.00 0.00 C ATOM 129 O LEU A 9 -5.186 -1.538 -3.023 1.00 0.00 O ATOM 130 CB LEU A 9 -8.384 -2.391 -3.087 1.00 0.00 C ATOM 131 CG LEU A 9 -8.957 -3.806 -3.216 1.00 0.00 C ATOM 132 CD1 LEU A 9 -10.244 -3.764 -4.044 1.00 0.00 C ATOM 133 CD2 LEU A 9 -7.936 -4.712 -3.913 1.00 0.00 C ATOM 0 H LEU A 9 -8.859 -2.003 -0.770 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.680 -3.340 -2.104 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.161 -1.702 -2.755 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.039 -2.038 -4.059 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.174 -4.198 -2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.651 -4.771 -4.135 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.973 -3.121 -3.551 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.025 -3.370 -5.036 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.345 -5.718 -4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.718 -4.318 -4.905 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.018 -4.745 -3.326 1.00 0.00 H new ATOM 145 N TRP A 10 -6.497 -0.069 -2.025 1.00 0.00 N ATOM 146 CA TRP A 10 -5.549 1.050 -2.300 1.00 0.00 C ATOM 147 C TRP A 10 -4.327 0.930 -1.378 1.00 0.00 C ATOM 148 O TRP A 10 -3.207 1.149 -1.795 1.00 0.00 O ATOM 149 CB TRP A 10 -6.332 2.334 -2.000 1.00 0.00 C ATOM 150 CG TRP A 10 -5.450 3.520 -2.237 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.701 3.719 -3.346 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.204 4.665 -1.369 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.015 4.910 -3.216 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.291 5.532 -2.014 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.682 5.033 -0.098 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.865 6.720 -1.421 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.255 6.229 0.502 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.348 7.070 -0.158 1.00 0.00 C ATOM 0 H TRP A 10 -7.344 0.195 -1.521 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.182 1.040 -3.326 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.216 2.391 -2.635 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.682 2.327 -0.968 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.648 3.054 -4.195 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.381 5.285 -3.922 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.381 4.392 0.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.167 7.365 -1.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.628 6.503 1.478 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.023 7.988 0.310 1.00 0.00 H new ATOM 169 N GLN A 11 -4.539 0.575 -0.132 1.00 0.00 N ATOM 170 CA GLN A 11 -3.388 0.430 0.817 1.00 0.00 C ATOM 171 C GLN A 11 -2.425 -0.655 0.311 1.00 0.00 C ATOM 172 O GLN A 11 -1.224 -0.535 0.446 1.00 0.00 O ATOM 173 CB GLN A 11 -4.014 0.016 2.155 1.00 0.00 C ATOM 174 CG GLN A 11 -3.325 0.766 3.301 1.00 0.00 C ATOM 175 CD GLN A 11 -2.449 -0.205 4.099 1.00 0.00 C ATOM 176 OE1 GLN A 11 -1.238 -0.123 4.055 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.013 -1.127 4.831 1.00 0.00 N ATOM 0 H GLN A 11 -5.457 0.380 0.268 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.813 1.351 0.912 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.081 0.237 2.152 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.912 -1.060 2.298 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.716 1.578 2.903 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.072 1.218 3.954 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.030 -1.197 4.869 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.437 -1.777 5.365 1.00 0.00 H new ATOM 186 N ARG A 12 -2.949 -1.704 -0.282 1.00 0.00 N ATOM 187 CA ARG A 12 -2.075 -2.798 -0.818 1.00 0.00 C ATOM 188 C ARG A 12 -1.039 -2.223 -1.794 1.00 0.00 C ATOM 189 O ARG A 12 0.108 -2.633 -1.811 1.00 0.00 O ATOM 190 CB ARG A 12 -3.029 -3.740 -1.560 1.00 0.00 C ATOM 191 CG ARG A 12 -3.861 -4.542 -0.554 1.00 0.00 C ATOM 192 CD ARG A 12 -3.083 -5.788 -0.116 1.00 0.00 C ATOM 193 NE ARG A 12 -2.588 -5.479 1.257 1.00 0.00 N ATOM 194 CZ ARG A 12 -1.890 -6.366 1.912 1.00 0.00 C ATOM 195 NH1 ARG A 12 -2.493 -7.375 2.487 1.00 0.00 N ATOM 196 NH2 ARG A 12 -0.590 -6.247 1.989 1.00 0.00 N ATOM 0 H ARG A 12 -3.949 -1.849 -0.418 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.524 -3.306 -0.026 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.687 -3.165 -2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.461 -4.418 -2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.095 -3.924 0.313 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.810 -4.834 -1.003 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.722 -6.671 -0.114 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.256 -5.995 -0.795 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.795 -4.576 1.683 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.507 -7.467 2.423 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.949 -8.069 2.999 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.122 -5.461 1.537 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.044 -6.940 2.501 1.00 0.00 H new ATOM 210 N TRP A 13 -1.448 -1.274 -2.604 1.00 0.00 N ATOM 211 CA TRP A 13 -0.514 -0.648 -3.595 1.00 0.00 C ATOM 212 C TRP A 13 0.717 -0.073 -2.884 1.00 0.00 C ATOM 213 O TRP A 13 1.838 -0.473 -3.135 1.00 0.00 O ATOM 214 CB TRP A 13 -1.325 0.488 -4.231 1.00 0.00 C ATOM 215 CG TRP A 13 -1.153 0.499 -5.717 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.044 1.030 -6.578 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.052 -0.013 -6.531 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.574 0.873 -7.869 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.349 0.235 -7.892 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.156 -0.663 -6.225 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.522 -0.148 -8.912 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.034 -1.050 -7.249 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.718 -0.794 -8.590 1.00 0.00 C ATOM 0 H TRP A 13 -2.398 -0.903 -2.621 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.153 -1.369 -4.329 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.380 0.370 -3.984 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.006 1.444 -3.817 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.976 1.502 -6.304 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.071 1.189 -8.702 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.410 -0.866 -5.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.273 0.053 -9.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.960 -1.549 -7.002 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.398 -1.096 -9.373 1.00 0.00 H new ATOM 234 N GLU A 14 0.508 0.868 -2.003 1.00 0.00 N ATOM 235 CA GLU A 14 1.649 1.489 -1.273 1.00 0.00 C ATOM 236 C GLU A 14 2.273 0.494 -0.291 1.00 0.00 C ATOM 237 O GLU A 14 3.459 0.544 -0.029 1.00 0.00 O ATOM 238 CB GLU A 14 1.038 2.681 -0.540 1.00 0.00 C ATOM 239 CG GLU A 14 0.530 3.693 -1.572 1.00 0.00 C ATOM 240 CD GLU A 14 0.484 5.088 -0.944 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.530 5.564 -0.527 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.594 5.655 -0.892 1.00 0.00 O ATOM 0 H GLU A 14 -0.411 1.235 -1.757 1.00 0.00 H new ATOM 0 HA GLU A 14 2.453 1.792 -1.943 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.219 2.351 0.099 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.781 3.145 0.109 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.184 3.697 -2.444 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.463 3.406 -1.919 1.00 0.00 H new ATOM 249 N ASN A 15 1.491 -0.418 0.245 1.00 0.00 N ATOM 250 CA ASN A 15 2.057 -1.425 1.200 1.00 0.00 C ATOM 251 C ASN A 15 3.270 -2.108 0.560 1.00 0.00 C ATOM 252 O ASN A 15 4.327 -2.187 1.154 1.00 0.00 O ATOM 253 CB ASN A 15 0.933 -2.437 1.449 1.00 0.00 C ATOM 254 CG ASN A 15 1.173 -3.158 2.779 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.377 -3.051 3.690 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.241 -3.893 2.929 1.00 0.00 N ATOM 0 H ASN A 15 0.491 -0.507 0.063 1.00 0.00 H new ATOM 0 HA ASN A 15 2.391 -0.971 2.133 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.030 -1.927 1.469 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.894 -3.160 0.634 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.407 -4.377 3.811 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.910 -3.983 2.164 1.00 0.00 H new ATOM 263 N TRP A 16 3.129 -2.580 -0.657 1.00 0.00 N ATOM 264 CA TRP A 16 4.280 -3.236 -1.350 1.00 0.00 C ATOM 265 C TRP A 16 5.345 -2.182 -1.682 1.00 0.00 C ATOM 266 O TRP A 16 6.526 -2.402 -1.492 1.00 0.00 O ATOM 267 CB TRP A 16 3.693 -3.843 -2.635 1.00 0.00 C ATOM 268 CG TRP A 16 4.788 -4.061 -3.633 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.593 -5.148 -3.682 1.00 0.00 C ATOM 270 CD2 TRP A 16 5.217 -3.185 -4.716 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.488 -4.994 -4.725 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.296 -3.801 -5.393 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.780 -1.927 -5.173 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.919 -3.193 -6.482 1.00 0.00 C ATOM 275 CZ3 TRP A 16 5.405 -1.312 -6.270 1.00 0.00 C ATOM 276 CH2 TRP A 16 6.472 -1.945 -6.923 1.00 0.00 C ATOM 0 H TRP A 16 2.266 -2.538 -1.199 1.00 0.00 H new ATOM 0 HA TRP A 16 4.758 -3.999 -0.736 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.199 -4.788 -2.410 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.936 -3.178 -3.050 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.544 -5.997 -3.016 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.203 -5.679 -4.971 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.959 -1.432 -4.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.742 -3.683 -6.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.062 -0.347 -6.612 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.948 -1.468 -7.767 1.00 0.00 H new ATOM 287 N PHE A 17 4.927 -1.037 -2.173 1.00 0.00 N ATOM 288 CA PHE A 17 5.904 0.041 -2.515 1.00 0.00 C ATOM 289 C PHE A 17 6.751 0.376 -1.283 1.00 0.00 C ATOM 290 O PHE A 17 7.965 0.314 -1.322 1.00 0.00 O ATOM 291 CB PHE A 17 5.041 1.240 -2.936 1.00 0.00 C ATOM 292 CG PHE A 17 5.879 2.498 -2.950 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.883 2.662 -3.913 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.652 3.500 -1.999 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.660 3.827 -3.922 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.428 4.663 -2.008 1.00 0.00 C ATOM 297 CZ PHE A 17 7.433 4.828 -2.970 1.00 0.00 C ATOM 0 H PHE A 17 3.950 -0.805 -2.351 1.00 0.00 H new ATOM 0 HA PHE A 17 6.595 -0.249 -3.306 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.617 1.064 -3.925 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.205 1.357 -2.247 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.058 1.890 -4.648 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.877 3.375 -1.258 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.435 3.953 -4.664 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.253 5.435 -1.273 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.032 5.727 -2.977 1.00 0.00 H new ATOM 307 N TRP A 18 6.118 0.716 -0.187 1.00 0.00 N ATOM 308 CA TRP A 18 6.881 1.044 1.057 1.00 0.00 C ATOM 309 C TRP A 18 7.663 -0.186 1.536 1.00 0.00 C ATOM 310 O TRP A 18 8.743 -0.062 2.081 1.00 0.00 O ATOM 311 CB TRP A 18 5.823 1.445 2.091 1.00 0.00 C ATOM 312 CG TRP A 18 5.261 2.790 1.745 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.950 3.053 1.541 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.964 4.055 1.564 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.803 4.396 1.241 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.016 5.055 1.246 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.320 4.426 1.643 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.398 6.378 1.013 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.706 5.755 1.411 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.748 6.729 1.097 1.00 0.00 C ATOM 0 H TRP A 18 5.104 0.781 -0.100 1.00 0.00 H new ATOM 0 HA TRP A 18 7.606 1.841 0.894 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.025 0.703 2.116 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.266 1.471 3.087 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.148 2.332 1.602 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.909 4.844 1.041 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.067 3.684 1.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.656 7.124 0.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.749 6.029 1.475 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.053 7.750 0.920 1.00 0.00 H new ATOM 331 N ASN A 19 7.129 -1.370 1.330 1.00 0.00 N ATOM 332 CA ASN A 19 7.841 -2.615 1.766 1.00 0.00 C ATOM 333 C ASN A 19 9.219 -2.723 1.093 1.00 0.00 C ATOM 334 O ASN A 19 10.184 -3.128 1.713 1.00 0.00 O ATOM 335 CB ASN A 19 6.937 -3.769 1.317 1.00 0.00 C ATOM 336 CG ASN A 19 7.392 -5.069 1.982 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.300 -5.721 1.507 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.794 -5.479 3.067 1.00 0.00 N ATOM 0 H ASN A 19 6.228 -1.526 0.877 1.00 0.00 H new ATOM 0 HA ASN A 19 8.018 -2.623 2.841 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.901 -3.557 1.582 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.974 -3.872 0.232 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.089 -6.346 3.515 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.031 -4.932 3.467 1.00 0.00 H new ATOM 345 N VAL A 20 9.320 -2.364 -0.166 1.00 0.00 N ATOM 346 CA VAL A 20 10.643 -2.448 -0.869 1.00 0.00 C ATOM 347 C VAL A 20 11.309 -1.062 -0.974 1.00 0.00 C ATOM 348 O VAL A 20 12.369 -0.926 -1.554 1.00 0.00 O ATOM 349 CB VAL A 20 10.342 -3.012 -2.270 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.803 -4.440 -2.148 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.303 -2.136 -2.985 1.00 0.00 C ATOM 0 H VAL A 20 8.548 -2.018 -0.736 1.00 0.00 H new ATOM 0 HA VAL A 20 11.338 -3.083 -0.320 1.00 0.00 H new ATOM 0 HB VAL A 20 11.265 -3.017 -2.850 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.591 -4.835 -3.142 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.546 -5.069 -1.658 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.887 -4.434 -1.557 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.100 -2.546 -3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.381 -2.117 -2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.689 -1.122 -3.085 1.00 0.00 H new ATOM 361 N THR A 21 10.703 -0.037 -0.419 1.00 0.00 N ATOM 362 CA THR A 21 11.309 1.329 -0.491 1.00 0.00 C ATOM 363 C THR A 21 11.894 1.729 0.870 1.00 0.00 C ATOM 364 O THR A 21 12.937 2.352 0.944 1.00 0.00 O ATOM 365 CB THR A 21 10.156 2.263 -0.887 1.00 0.00 C ATOM 366 OG1 THR A 21 9.759 1.979 -2.221 1.00 0.00 O ATOM 367 CG2 THR A 21 10.607 3.724 -0.796 1.00 0.00 C ATOM 0 H THR A 21 9.815 -0.089 0.080 1.00 0.00 H new ATOM 0 HA THR A 21 12.129 1.376 -1.208 1.00 0.00 H new ATOM 0 HB THR A 21 9.319 2.104 -0.207 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.001 1.358 -2.212 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.782 4.378 -1.079 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.913 3.947 0.226 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.447 3.888 -1.470 1.00 0.00 H new ATOM 375 N LEU A 22 11.229 1.379 1.943 1.00 0.00 N ATOM 376 CA LEU A 22 11.741 1.740 3.303 1.00 0.00 C ATOM 377 C LEU A 22 13.051 1.002 3.593 1.00 0.00 C ATOM 378 O LEU A 22 14.072 1.612 3.851 1.00 0.00 O ATOM 379 CB LEU A 22 10.644 1.304 4.284 1.00 0.00 C ATOM 380 CG LEU A 22 9.433 2.236 4.163 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.262 1.662 4.963 1.00 0.00 C ATOM 382 CD2 LEU A 22 9.791 3.621 4.712 1.00 0.00 C ATOM 0 H LEU A 22 10.352 0.858 1.937 1.00 0.00 H new ATOM 0 HA LEU A 22 11.954 2.806 3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.345 0.277 4.075 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.028 1.323 5.304 1.00 0.00 H new ATOM 0 HG LEU A 22 9.151 2.323 3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.402 2.326 4.876 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.002 0.678 4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.547 1.573 6.011 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.928 4.281 4.625 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.077 3.534 5.760 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.623 4.034 4.142 1.00 0.00 H new