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= -0.121 X(o=-0.12,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 30:sc= 0.00703 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.0064) 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 -12.431 -0.933 -1.415 1.00 0.00 N ATOM 81 CA ASN A 6 -11.474 -0.076 -2.183 1.00 0.00 C ATOM 82 C ASN A 6 -10.361 0.449 -1.263 1.00 0.00 C ATOM 83 O ASN A 6 -9.217 0.547 -1.665 1.00 0.00 O ATOM 84 CB ASN A 6 -12.315 1.086 -2.723 1.00 0.00 C ATOM 85 CG ASN A 6 -12.849 0.736 -4.116 1.00 0.00 C ATOM 86 OD1 ASN A 6 -14.044 0.721 -4.335 1.00 0.00 O ATOM 87 ND2 ASN A 6 -12.009 0.454 -5.076 1.00 0.00 N ATOM 0 HA ASN A 6 -10.985 -0.632 -2.983 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -13.145 1.292 -2.047 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.711 1.992 -2.772 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.357 0.222 -6.006 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.005 0.466 -4.895 1.00 0.00 H new ATOM 94 N SER A 7 -10.689 0.790 -0.038 1.00 0.00 N ATOM 95 CA SER A 7 -9.654 1.318 0.912 1.00 0.00 C ATOM 96 C SER A 7 -8.521 0.298 1.106 1.00 0.00 C ATOM 97 O SER A 7 -7.357 0.618 0.948 1.00 0.00 O ATOM 98 CB SER A 7 -10.401 1.548 2.228 1.00 0.00 C ATOM 99 OG SER A 7 -9.681 2.483 3.020 1.00 0.00 O ATOM 0 H SER A 7 -11.632 0.725 0.346 1.00 0.00 H new ATOM 0 HA SER A 7 -9.189 2.231 0.540 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.406 1.921 2.029 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.511 0.607 2.766 1.00 0.00 H new ATOM 0 HG SER A 7 -10.158 2.634 3.863 1.00 0.00 H new ATOM 105 N TYR A 8 -8.853 -0.925 1.445 1.00 0.00 N ATOM 106 CA TYR A 8 -7.795 -1.966 1.647 1.00 0.00 C ATOM 107 C TYR A 8 -7.037 -2.219 0.330 1.00 0.00 C ATOM 108 O TYR A 8 -5.860 -2.533 0.335 1.00 0.00 O ATOM 109 CB TYR A 8 -8.553 -3.216 2.148 1.00 0.00 C ATOM 110 CG TYR A 8 -8.649 -4.281 1.075 1.00 0.00 C ATOM 111 CD1 TYR A 8 -9.728 -4.286 0.182 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.663 -5.270 0.985 1.00 0.00 C ATOM 113 CE1 TYR A 8 -9.818 -5.280 -0.799 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.753 -6.262 0.004 1.00 0.00 C ATOM 115 CZ TYR A 8 -8.830 -6.269 -0.888 1.00 0.00 C ATOM 116 OH TYR A 8 -8.913 -7.249 -1.855 1.00 0.00 O ATOM 0 H TYR A 8 -9.810 -1.247 1.590 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.033 -1.665 2.366 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.044 -3.624 3.021 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.555 -2.930 2.468 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.490 -3.524 0.250 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.832 -5.267 1.674 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.650 -5.285 -1.488 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.990 -7.023 -0.065 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.374 -6.893 -2.643 1.00 0.00 H new ATOM 126 N LEU A 9 -7.699 -2.066 -0.794 1.00 0.00 N ATOM 127 CA LEU A 9 -7.022 -2.275 -2.112 1.00 0.00 C ATOM 128 C LEU A 9 -5.974 -1.179 -2.335 1.00 0.00 C ATOM 129 O LEU A 9 -4.847 -1.456 -2.700 1.00 0.00 O ATOM 130 CB LEU A 9 -8.141 -2.176 -3.155 1.00 0.00 C ATOM 131 CG LEU A 9 -8.028 -3.322 -4.168 1.00 0.00 C ATOM 132 CD1 LEU A 9 -7.857 -4.658 -3.438 1.00 0.00 C ATOM 133 CD2 LEU A 9 -9.304 -3.371 -5.010 1.00 0.00 C ATOM 0 H LEU A 9 -8.683 -1.804 -0.853 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.503 -3.232 -2.169 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.112 -2.213 -2.661 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.082 -1.218 -3.672 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.161 -3.151 -4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.778 -5.464 -4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.952 -4.628 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.719 -4.834 -2.795 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.232 -4.183 -5.733 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.163 -3.539 -4.360 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.428 -2.425 -5.538 1.00 0.00 H new ATOM 145 N TRP A 10 -6.336 0.061 -2.099 1.00 0.00 N ATOM 146 CA TRP A 10 -5.359 1.180 -2.276 1.00 0.00 C ATOM 147 C TRP A 10 -4.162 0.963 -1.342 1.00 0.00 C ATOM 148 O TRP A 10 -3.030 1.229 -1.699 1.00 0.00 O ATOM 149 CB TRP A 10 -6.128 2.454 -1.898 1.00 0.00 C ATOM 150 CG TRP A 10 -5.218 3.646 -1.958 1.00 0.00 C ATOM 151 CD1 TRP A 10 -5.260 4.693 -1.102 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.142 3.936 -2.903 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.280 5.603 -1.458 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.567 5.182 -2.561 1.00 0.00 C ATOM 155 CE3 TRP A 10 -3.616 3.246 -4.010 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -2.508 5.724 -3.291 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -2.550 3.788 -4.746 1.00 0.00 C ATOM 158 CH2 TRP A 10 -1.998 5.025 -4.387 1.00 0.00 C ATOM 0 H TRP A 10 -7.266 0.345 -1.792 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.969 1.242 -3.292 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.969 2.595 -2.577 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.542 2.353 -0.895 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.947 4.801 -0.275 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.106 6.479 -0.965 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.035 2.293 -4.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.086 6.678 -3.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.153 3.249 -5.593 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.179 5.437 -4.957 1.00 0.00 H new ATOM 169 N GLN A 11 -4.408 0.462 -0.154 1.00 0.00 N ATOM 170 CA GLN A 11 -3.288 0.205 0.798 1.00 0.00 C ATOM 171 C GLN A 11 -2.312 -0.805 0.183 1.00 0.00 C ATOM 172 O GLN A 11 -1.118 -0.599 0.194 1.00 0.00 O ATOM 173 CB GLN A 11 -3.947 -0.375 2.054 1.00 0.00 C ATOM 174 CG GLN A 11 -2.962 -0.320 3.226 1.00 0.00 C ATOM 175 CD GLN A 11 -3.505 0.614 4.308 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.067 0.166 5.287 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.364 1.905 4.173 1.00 0.00 N ATOM 0 H GLN A 11 -5.336 0.221 0.194 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.721 1.107 1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.848 0.188 2.297 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.254 -1.405 1.873 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.812 -1.319 3.635 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.990 0.033 2.881 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.892 2.283 3.352 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.726 2.535 4.889 1.00 0.00 H new ATOM 186 N ARG A 12 -2.823 -1.885 -0.368 1.00 0.00 N ATOM 187 CA ARG A 12 -1.937 -2.917 -1.004 1.00 0.00 C ATOM 188 C ARG A 12 -0.977 -2.258 -2.004 1.00 0.00 C ATOM 189 O ARG A 12 0.178 -2.626 -2.105 1.00 0.00 O ATOM 190 CB ARG A 12 -2.889 -3.863 -1.741 1.00 0.00 C ATOM 191 CG ARG A 12 -3.652 -4.726 -0.733 1.00 0.00 C ATOM 192 CD ARG A 12 -4.926 -5.268 -1.390 1.00 0.00 C ATOM 193 NE ARG A 12 -4.854 -6.745 -1.212 1.00 0.00 N ATOM 194 CZ ARG A 12 -4.758 -7.528 -2.254 1.00 0.00 C ATOM 195 NH1 ARG A 12 -3.601 -7.692 -2.838 1.00 0.00 N ATOM 196 NH2 ARG A 12 -5.819 -8.142 -2.709 1.00 0.00 N ATOM 0 H ARG A 12 -3.820 -2.096 -0.404 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.326 -3.436 -0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.591 -3.288 -2.345 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.326 -4.499 -2.425 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.025 -5.551 -0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.906 -4.137 0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.819 -4.857 -0.919 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.971 -4.999 -2.445 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.880 -7.146 -0.275 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.776 -7.210 -2.481 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.522 -8.302 -3.651 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.721 -8.010 -2.251 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.745 -8.753 -3.522 1.00 0.00 H new ATOM 210 N TRP A 13 -1.456 -1.287 -2.744 1.00 0.00 N ATOM 211 CA TRP A 13 -0.589 -0.591 -3.746 1.00 0.00 C ATOM 212 C TRP A 13 0.622 0.055 -3.058 1.00 0.00 C ATOM 213 O TRP A 13 1.759 -0.216 -3.394 1.00 0.00 O ATOM 214 CB TRP A 13 -1.484 0.498 -4.351 1.00 0.00 C ATOM 215 CG TRP A 13 -1.385 0.499 -5.845 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.352 0.958 -6.668 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.296 0.048 -6.706 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.934 0.813 -7.979 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.674 0.256 -8.054 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.967 -0.518 -6.454 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.170 -0.084 -9.112 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.818 -0.861 -7.517 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.420 -0.646 -8.842 1.00 0.00 C ATOM 0 H TRP A 13 -2.416 -0.945 -2.696 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.201 -1.281 -4.496 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.519 0.333 -4.051 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.191 1.473 -3.962 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.299 1.372 -6.354 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.489 1.085 -8.790 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.284 -0.690 -5.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.141 0.086 -10.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.786 -1.294 -7.311 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.079 -0.914 -9.655 1.00 0.00 H new ATOM 234 N GLU A 14 0.376 0.919 -2.109 1.00 0.00 N ATOM 235 CA GLU A 14 1.494 1.615 -1.403 1.00 0.00 C ATOM 236 C GLU A 14 2.195 0.687 -0.403 1.00 0.00 C ATOM 237 O GLU A 14 3.403 0.716 -0.279 1.00 0.00 O ATOM 238 CB GLU A 14 0.828 2.784 -0.680 1.00 0.00 C ATOM 239 CG GLU A 14 0.248 3.755 -1.714 1.00 0.00 C ATOM 240 CD GLU A 14 0.419 5.192 -1.215 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.543 5.673 -1.219 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.575 5.787 -0.833 1.00 0.00 O ATOM 0 H GLU A 14 -0.558 1.175 -1.790 1.00 0.00 H new ATOM 0 HA GLU A 14 2.268 1.940 -2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.038 2.418 -0.024 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.554 3.297 -0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.753 3.628 -2.671 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.807 3.539 -1.880 1.00 0.00 H new ATOM 249 N ASN A 15 1.454 -0.129 0.314 1.00 0.00 N ATOM 250 CA ASN A 15 2.099 -1.050 1.306 1.00 0.00 C ATOM 251 C ASN A 15 3.223 -1.846 0.635 1.00 0.00 C ATOM 252 O ASN A 15 4.294 -1.990 1.187 1.00 0.00 O ATOM 253 CB ASN A 15 0.997 -1.991 1.801 1.00 0.00 C ATOM 254 CG ASN A 15 1.140 -2.194 3.313 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.194 -2.013 4.052 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.292 -2.564 3.807 1.00 0.00 N ATOM 0 H ASN A 15 0.438 -0.196 0.255 1.00 0.00 H new ATOM 0 HA ASN A 15 2.543 -0.496 2.133 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.017 -1.574 1.570 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.064 -2.950 1.287 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.396 -2.700 4.813 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.087 -2.716 3.187 1.00 0.00 H new ATOM 263 N TRP A 16 2.995 -2.346 -0.558 1.00 0.00 N ATOM 264 CA TRP A 16 4.070 -3.112 -1.261 1.00 0.00 C ATOM 265 C TRP A 16 5.224 -2.162 -1.607 1.00 0.00 C ATOM 266 O TRP A 16 6.377 -2.452 -1.346 1.00 0.00 O ATOM 267 CB TRP A 16 3.418 -3.666 -2.539 1.00 0.00 C ATOM 268 CG TRP A 16 4.478 -3.926 -3.568 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.272 -5.019 -3.607 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.884 -3.085 -4.688 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.136 -4.906 -4.682 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.935 -3.733 -5.379 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.444 -1.838 -5.169 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.530 -3.163 -6.504 1.00 0.00 C ATOM 275 CZ3 TRP A 16 5.042 -1.262 -6.302 1.00 0.00 C ATOM 276 CH2 TRP A 16 6.083 -1.923 -6.968 1.00 0.00 C ATOM 0 H TRP A 16 2.117 -2.257 -1.070 1.00 0.00 H new ATOM 0 HA TRP A 16 4.478 -3.917 -0.649 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.879 -4.587 -2.316 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.688 -2.955 -2.925 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.238 -5.846 -2.913 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.836 -5.605 -4.929 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.642 -1.321 -4.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.332 -3.677 -7.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.697 -0.304 -6.662 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.539 -1.475 -7.838 1.00 0.00 H new ATOM 287 N PHE A 17 4.911 -1.029 -2.195 1.00 0.00 N ATOM 288 CA PHE A 17 5.973 -0.046 -2.564 1.00 0.00 C ATOM 289 C PHE A 17 6.781 0.337 -1.323 1.00 0.00 C ATOM 290 O PHE A 17 7.991 0.261 -1.319 1.00 0.00 O ATOM 291 CB PHE A 17 5.219 1.169 -3.118 1.00 0.00 C ATOM 292 CG PHE A 17 6.207 2.195 -3.623 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.913 1.963 -4.809 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.416 3.378 -2.903 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.828 2.915 -5.276 1.00 0.00 C ATOM 296 CE2 PHE A 17 7.330 4.328 -3.370 1.00 0.00 C ATOM 297 CZ PHE A 17 8.037 4.098 -4.556 1.00 0.00 C ATOM 0 H PHE A 17 3.961 -0.745 -2.434 1.00 0.00 H new ATOM 0 HA PHE A 17 6.678 -0.448 -3.292 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.556 0.860 -3.926 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.592 1.606 -2.340 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.752 1.050 -5.364 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.872 3.557 -1.988 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.373 2.737 -6.192 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.491 5.240 -2.815 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.743 4.832 -4.915 1.00 0.00 H new ATOM 307 N TRP A 18 6.116 0.737 -0.267 1.00 0.00 N ATOM 308 CA TRP A 18 6.845 1.117 0.984 1.00 0.00 C ATOM 309 C TRP A 18 7.582 -0.097 1.564 1.00 0.00 C ATOM 310 O TRP A 18 8.616 0.043 2.185 1.00 0.00 O ATOM 311 CB TRP A 18 5.764 1.609 1.957 1.00 0.00 C ATOM 312 CG TRP A 18 5.127 2.857 1.424 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.801 3.121 1.455 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.757 4.009 0.787 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.575 4.356 0.874 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.749 4.942 0.447 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.090 4.332 0.471 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.050 6.150 -0.182 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.397 5.548 -0.161 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.379 6.454 -0.487 1.00 0.00 C ATOM 0 H TRP A 18 5.100 0.817 -0.217 1.00 0.00 H new ATOM 0 HA TRP A 18 7.597 1.884 0.798 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.009 0.836 2.096 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.204 1.804 2.935 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.042 2.473 1.867 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.653 4.781 0.774 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.882 3.640 0.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.262 6.845 -0.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.424 5.786 -0.397 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.622 7.387 -0.974 1.00 0.00 H new ATOM 331 N ASN A 19 7.063 -1.286 1.364 1.00 0.00 N ATOM 332 CA ASN A 19 7.743 -2.507 1.904 1.00 0.00 C ATOM 333 C ASN A 19 9.107 -2.713 1.225 1.00 0.00 C ATOM 334 O ASN A 19 10.097 -2.969 1.882 1.00 0.00 O ATOM 335 CB ASN A 19 6.802 -3.672 1.581 1.00 0.00 C ATOM 336 CG ASN A 19 7.121 -4.859 2.489 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.015 -5.631 2.205 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.425 -5.041 3.579 1.00 0.00 N ATOM 0 H ASN A 19 6.199 -1.463 0.851 1.00 0.00 H new ATOM 0 HA ASN A 19 7.934 -2.423 2.974 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.766 -3.364 1.720 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.912 -3.962 0.536 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.632 -5.831 4.191 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.674 -4.394 3.819 1.00 0.00 H new ATOM 345 N VAL A 20 9.165 -2.607 -0.082 1.00 0.00 N ATOM 346 CA VAL A 20 10.471 -2.803 -0.795 1.00 0.00 C ATOM 347 C VAL A 20 11.274 -1.491 -0.853 1.00 0.00 C ATOM 348 O VAL A 20 12.488 -1.509 -0.943 1.00 0.00 O ATOM 349 CB VAL A 20 10.115 -3.289 -2.212 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.322 -4.597 -2.131 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.274 -2.235 -2.946 1.00 0.00 C ATOM 0 H VAL A 20 8.370 -2.394 -0.684 1.00 0.00 H new ATOM 0 HA VAL A 20 11.098 -3.525 -0.272 1.00 0.00 H new ATOM 0 HB VAL A 20 11.042 -3.454 -2.762 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.074 -4.935 -3.137 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.923 -5.357 -1.631 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.404 -4.432 -1.567 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.031 -2.595 -3.946 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.353 -2.054 -2.392 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.840 -1.306 -3.022 1.00 0.00 H new ATOM 361 N THR A 21 10.612 -0.358 -0.803 1.00 0.00 N ATOM 362 CA THR A 21 11.347 0.947 -0.860 1.00 0.00 C ATOM 363 C THR A 21 11.962 1.282 0.506 1.00 0.00 C ATOM 364 O THR A 21 13.049 1.823 0.585 1.00 0.00 O ATOM 365 CB THR A 21 10.292 1.991 -1.256 1.00 0.00 C ATOM 366 OG1 THR A 21 9.813 1.704 -2.563 1.00 0.00 O ATOM 367 CG2 THR A 21 10.912 3.391 -1.241 1.00 0.00 C ATOM 0 H THR A 21 9.598 -0.281 -0.725 1.00 0.00 H new ATOM 0 HA THR A 21 12.172 0.918 -1.572 1.00 0.00 H new ATOM 0 HB THR A 21 9.468 1.955 -0.544 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.034 1.112 -2.503 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.158 4.126 -1.523 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.281 3.615 -0.240 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.739 3.430 -1.950 1.00 0.00 H new ATOM 375 N LEU A 22 11.280 0.967 1.576 1.00 0.00 N ATOM 376 CA LEU A 22 11.831 1.271 2.936 1.00 0.00 C ATOM 377 C LEU A 22 12.684 0.104 3.453 1.00 0.00 C ATOM 378 O LEU A 22 13.572 0.297 4.258 1.00 0.00 O ATOM 379 CB LEU A 22 10.612 1.487 3.841 1.00 0.00 C ATOM 380 CG LEU A 22 9.768 2.656 3.316 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.422 2.681 4.043 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.504 3.974 3.565 1.00 0.00 C ATOM 0 H LEU A 22 10.367 0.513 1.570 1.00 0.00 H new ATOM 0 HA LEU A 22 12.478 2.148 2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.009 0.579 3.876 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.938 1.692 4.861 1.00 0.00 H new ATOM 0 HG LEU A 22 9.603 2.529 2.246 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.822 3.511 3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.895 1.744 3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.589 2.806 5.113 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.903 4.803 3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.672 4.101 4.635 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.463 3.959 3.047 1.00 0.00 H new