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= -0.107 X(o=-0.11,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.217 X(o=-0.22,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 161:sc= 1.39 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.255 -0.359 -1.192 1.00 0.00 N ATOM 81 CA ASN A 6 -11.177 0.331 -1.972 1.00 0.00 C ATOM 82 C ASN A 6 -10.027 0.742 -1.045 1.00 0.00 C ATOM 83 O ASN A 6 -8.880 0.744 -1.443 1.00 0.00 O ATOM 84 CB ASN A 6 -11.844 1.566 -2.587 1.00 0.00 C ATOM 85 CG ASN A 6 -11.771 1.476 -4.113 1.00 0.00 C ATOM 86 OD1 ASN A 6 -12.626 0.883 -4.739 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.779 2.043 -4.745 1.00 0.00 N ATOM 0 HA ASN A 6 -10.750 -0.317 -2.737 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.883 1.630 -2.265 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.347 2.472 -2.241 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.724 1.987 -5.762 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.059 2.542 -4.222 1.00 0.00 H new ATOM 94 N SER A 7 -10.323 1.080 0.192 1.00 0.00 N ATOM 95 CA SER A 7 -9.238 1.478 1.146 1.00 0.00 C ATOM 96 C SER A 7 -8.217 0.342 1.268 1.00 0.00 C ATOM 97 O SER A 7 -7.023 0.563 1.213 1.00 0.00 O ATOM 98 CB SER A 7 -9.940 1.718 2.483 1.00 0.00 C ATOM 99 OG SER A 7 -10.515 3.017 2.481 1.00 0.00 O ATOM 0 H SER A 7 -11.267 1.097 0.579 1.00 0.00 H new ATOM 0 HA SER A 7 -8.699 2.365 0.815 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.712 0.965 2.642 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.229 1.623 3.303 1.00 0.00 H new ATOM 0 HG SER A 7 -10.968 3.176 3.335 1.00 0.00 H new ATOM 105 N TYR A 8 -8.683 -0.876 1.406 1.00 0.00 N ATOM 106 CA TYR A 8 -7.745 -2.032 1.500 1.00 0.00 C ATOM 107 C TYR A 8 -7.079 -2.254 0.136 1.00 0.00 C ATOM 108 O TYR A 8 -5.899 -2.536 0.050 1.00 0.00 O ATOM 109 CB TYR A 8 -8.623 -3.231 1.884 1.00 0.00 C ATOM 110 CG TYR A 8 -7.845 -4.511 1.693 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.832 -4.857 2.596 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.131 -5.349 0.608 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.107 -6.038 2.414 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.407 -6.532 0.427 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.394 -6.876 1.330 1.00 0.00 C ATOM 116 OH TYR A 8 -5.678 -8.041 1.152 1.00 0.00 O ATOM 0 H TYR A 8 -9.673 -1.117 1.457 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.949 -1.875 2.228 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.945 -3.141 2.921 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.524 -3.246 1.270 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.611 -4.211 3.433 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.911 -5.082 -0.089 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.325 -6.304 3.110 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.629 -7.179 -0.408 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.004 -8.506 0.354 1.00 0.00 H new ATOM 126 N LEU A 9 -7.836 -2.115 -0.929 1.00 0.00 N ATOM 127 CA LEU A 9 -7.267 -2.301 -2.299 1.00 0.00 C ATOM 128 C LEU A 9 -6.164 -1.267 -2.552 1.00 0.00 C ATOM 129 O LEU A 9 -5.068 -1.603 -2.963 1.00 0.00 O ATOM 130 CB LEU A 9 -8.447 -2.078 -3.254 1.00 0.00 C ATOM 131 CG LEU A 9 -9.153 -3.411 -3.522 1.00 0.00 C ATOM 132 CD1 LEU A 9 -10.406 -3.164 -4.365 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.209 -4.351 -4.278 1.00 0.00 C ATOM 0 H LEU A 9 -8.828 -1.879 -0.905 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.819 -3.285 -2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.148 -1.365 -2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.093 -1.648 -4.191 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.435 -3.867 -2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.909 -4.112 -4.556 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.081 -2.497 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.122 -2.706 -5.313 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.714 -5.298 -4.467 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.925 -3.895 -5.227 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.316 -4.529 -3.679 1.00 0.00 H new ATOM 145 N TRP A 10 -6.445 -0.011 -2.291 1.00 0.00 N ATOM 146 CA TRP A 10 -5.414 1.054 -2.496 1.00 0.00 C ATOM 147 C TRP A 10 -4.240 0.828 -1.533 1.00 0.00 C ATOM 148 O TRP A 10 -3.095 1.045 -1.880 1.00 0.00 O ATOM 149 CB TRP A 10 -6.134 2.374 -2.187 1.00 0.00 C ATOM 150 CG TRP A 10 -5.163 3.519 -2.220 1.00 0.00 C ATOM 151 CD1 TRP A 10 -5.172 4.564 -1.361 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.051 3.753 -3.136 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.138 5.424 -1.691 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.419 4.967 -2.776 1.00 0.00 C ATOM 155 CE3 TRP A 10 -3.532 3.038 -4.231 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -2.316 5.454 -3.479 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -2.421 3.526 -4.939 1.00 0.00 C ATOM 158 CH2 TRP A 10 -1.815 4.732 -4.563 1.00 0.00 C ATOM 0 H TRP A 10 -7.345 0.321 -1.945 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.003 1.053 -3.505 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.929 2.541 -2.914 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.606 2.317 -1.206 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.871 4.705 -0.550 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.933 6.290 -1.193 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.991 2.107 -4.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.853 6.384 -3.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.032 2.968 -5.778 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.961 5.102 -5.111 1.00 0.00 H new ATOM 169 N GLN A 11 -4.518 0.382 -0.331 1.00 0.00 N ATOM 170 CA GLN A 11 -3.418 0.129 0.651 1.00 0.00 C ATOM 171 C GLN A 11 -2.447 -0.922 0.099 1.00 0.00 C ATOM 172 O GLN A 11 -1.246 -0.767 0.188 1.00 0.00 O ATOM 173 CB GLN A 11 -4.110 -0.397 1.911 1.00 0.00 C ATOM 174 CG GLN A 11 -4.200 0.718 2.954 1.00 0.00 C ATOM 175 CD GLN A 11 -4.266 0.102 4.353 1.00 0.00 C ATOM 176 OE1 GLN A 11 -5.235 0.281 5.063 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.269 -0.624 4.783 1.00 0.00 N ATOM 0 H GLN A 11 -5.458 0.183 0.011 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.838 1.029 0.853 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.108 -0.759 1.665 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.555 -1.243 2.316 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.334 1.376 2.875 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.083 1.330 2.772 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.454 -0.775 4.188 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.305 -1.040 5.714 1.00 0.00 H new ATOM 186 N ARG A 12 -2.964 -1.986 -0.475 1.00 0.00 N ATOM 187 CA ARG A 12 -2.080 -3.056 -1.046 1.00 0.00 C ATOM 188 C ARG A 12 -1.066 -2.454 -2.031 1.00 0.00 C ATOM 189 O ARG A 12 0.069 -2.889 -2.110 1.00 0.00 O ATOM 190 CB ARG A 12 -3.032 -4.007 -1.779 1.00 0.00 C ATOM 191 CG ARG A 12 -2.397 -5.396 -1.878 1.00 0.00 C ATOM 192 CD ARG A 12 -3.287 -6.305 -2.733 1.00 0.00 C ATOM 193 NE ARG A 12 -2.788 -6.138 -4.129 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.228 -7.143 -4.750 1.00 0.00 C ATOM 195 NH1 ARG A 12 -1.022 -7.523 -4.419 1.00 0.00 N ATOM 196 NH2 ARG A 12 -2.877 -7.765 -5.699 1.00 0.00 N ATOM 0 H ARG A 12 -3.964 -2.159 -0.573 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.504 -3.563 -0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.982 -4.068 -1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.249 -3.623 -2.776 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.403 -5.323 -2.320 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.273 -5.823 -0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.215 -7.344 -2.410 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.336 -6.018 -2.652 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.884 -5.238 -4.600 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.519 -7.036 -3.677 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.584 -8.307 -4.902 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.818 -7.466 -5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.442 -8.549 -6.185 1.00 0.00 H new ATOM 210 N TRP A 13 -1.473 -1.455 -2.780 1.00 0.00 N ATOM 211 CA TRP A 13 -0.546 -0.812 -3.765 1.00 0.00 C ATOM 212 C TRP A 13 0.657 -0.200 -3.039 1.00 0.00 C ATOM 213 O TRP A 13 1.794 -0.553 -3.290 1.00 0.00 O ATOM 214 CB TRP A 13 -1.375 0.296 -4.425 1.00 0.00 C ATOM 215 CG TRP A 13 -1.269 0.220 -5.916 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.240 0.614 -6.766 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.165 -0.255 -6.745 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.811 0.408 -8.066 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.539 -0.127 -8.105 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.107 -0.780 -6.456 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.319 -0.506 -9.138 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.972 -1.162 -7.493 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.578 -1.026 -8.831 1.00 0.00 C ATOM 0 H TRP A 13 -2.411 -1.056 -2.750 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.159 -1.528 -4.490 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.419 0.204 -4.125 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.029 1.270 -4.080 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.197 1.024 -6.479 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.367 0.625 -8.893 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.421 -0.890 -5.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.012 -0.398 -10.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.947 -1.563 -7.259 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.248 -1.323 -9.624 1.00 0.00 H new ATOM 234 N GLU A 14 0.405 0.719 -2.143 1.00 0.00 N ATOM 235 CA GLU A 14 1.517 1.376 -1.395 1.00 0.00 C ATOM 236 C GLU A 14 2.125 0.418 -0.364 1.00 0.00 C ATOM 237 O GLU A 14 3.301 0.492 -0.069 1.00 0.00 O ATOM 238 CB GLU A 14 0.870 2.579 -0.710 1.00 0.00 C ATOM 239 CG GLU A 14 0.300 3.522 -1.774 1.00 0.00 C ATOM 240 CD GLU A 14 0.427 4.970 -1.293 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.526 5.500 -1.350 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.576 5.524 -0.873 1.00 0.00 O ATOM 0 H GLU A 14 -0.530 1.044 -1.896 1.00 0.00 H new ATOM 0 HA GLU A 14 2.335 1.671 -2.052 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.077 2.247 -0.040 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.605 3.103 -0.099 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.835 3.392 -2.715 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.746 3.282 -1.966 1.00 0.00 H new ATOM 249 N ASN A 15 1.337 -0.482 0.183 1.00 0.00 N ATOM 250 CA ASN A 15 1.878 -1.450 1.192 1.00 0.00 C ATOM 251 C ASN A 15 3.144 -2.121 0.644 1.00 0.00 C ATOM 252 O ASN A 15 4.163 -2.172 1.307 1.00 0.00 O ATOM 253 CB ASN A 15 0.758 -2.479 1.406 1.00 0.00 C ATOM 254 CG ASN A 15 1.317 -3.745 2.066 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.991 -4.843 1.663 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.151 -3.643 3.066 1.00 0.00 N ATOM 0 H ASN A 15 0.344 -0.587 -0.026 1.00 0.00 H new ATOM 0 HA ASN A 15 2.156 -0.965 2.128 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.025 -2.050 2.032 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.299 -2.731 0.450 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.526 -4.484 3.505 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.427 -2.723 3.408 1.00 0.00 H new ATOM 263 N TRP A 16 3.090 -2.615 -0.569 1.00 0.00 N ATOM 264 CA TRP A 16 4.294 -3.260 -1.173 1.00 0.00 C ATOM 265 C TRP A 16 5.325 -2.178 -1.529 1.00 0.00 C ATOM 266 O TRP A 16 6.506 -2.340 -1.305 1.00 0.00 O ATOM 267 CB TRP A 16 3.780 -3.973 -2.436 1.00 0.00 C ATOM 268 CG TRP A 16 4.891 -4.123 -3.431 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.782 -5.141 -3.457 1.00 0.00 C ATOM 270 CD2 TRP A 16 5.247 -3.240 -4.534 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.661 -4.939 -4.505 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.372 -3.782 -5.199 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.707 -2.033 -5.019 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.942 -3.150 -6.303 1.00 0.00 C ATOM 275 CZ3 TRP A 16 5.281 -1.395 -6.131 1.00 0.00 C ATOM 276 CH2 TRP A 16 6.396 -1.954 -6.770 1.00 0.00 C ATOM 0 H TRP A 16 2.263 -2.599 -1.166 1.00 0.00 H new ATOM 0 HA TRP A 16 4.783 -3.962 -0.497 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.382 -4.953 -2.173 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.961 -3.404 -2.876 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.803 -5.975 -2.771 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.429 -5.569 -4.737 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.847 -1.596 -4.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.801 -3.583 -6.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.861 -0.469 -6.495 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.833 -1.459 -7.624 1.00 0.00 H new ATOM 287 N PHE A 17 4.875 -1.076 -2.078 1.00 0.00 N ATOM 288 CA PHE A 17 5.814 0.025 -2.453 1.00 0.00 C ATOM 289 C PHE A 17 6.605 0.498 -1.224 1.00 0.00 C ATOM 290 O PHE A 17 7.801 0.688 -1.289 1.00 0.00 O ATOM 291 CB PHE A 17 4.910 1.145 -2.993 1.00 0.00 C ATOM 292 CG PHE A 17 5.628 2.474 -2.932 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.718 2.727 -3.775 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.201 3.455 -2.027 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.380 3.959 -3.712 1.00 0.00 C ATOM 296 CE2 PHE A 17 5.864 4.686 -1.965 1.00 0.00 C ATOM 297 CZ PHE A 17 6.953 4.938 -2.808 1.00 0.00 C ATOM 0 H PHE A 17 3.893 -0.892 -2.283 1.00 0.00 H new ATOM 0 HA PHE A 17 6.553 -0.291 -3.190 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.623 0.926 -4.021 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.991 1.193 -2.409 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.047 1.972 -4.473 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.360 3.261 -1.377 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.221 4.154 -4.361 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.536 5.442 -1.267 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.464 5.888 -2.761 1.00 0.00 H new ATOM 307 N TRP A 18 5.945 0.694 -0.110 1.00 0.00 N ATOM 308 CA TRP A 18 6.662 1.165 1.117 1.00 0.00 C ATOM 309 C TRP A 18 7.692 0.126 1.582 1.00 0.00 C ATOM 310 O TRP A 18 8.863 0.424 1.695 1.00 0.00 O ATOM 311 CB TRP A 18 5.573 1.358 2.179 1.00 0.00 C ATOM 312 CG TRP A 18 4.792 2.603 1.888 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.442 2.676 1.853 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.281 3.946 1.595 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.071 3.974 1.554 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.168 4.795 1.387 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.567 4.507 1.490 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.324 6.148 1.087 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.728 5.868 1.187 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.609 6.687 0.986 1.00 0.00 C ATOM 0 H TRP A 18 4.942 0.549 0.004 1.00 0.00 H new ATOM 0 HA TRP A 18 7.214 2.086 0.930 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.907 0.495 2.191 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.025 1.425 3.168 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.764 1.854 2.030 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.104 4.287 1.467 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.437 3.886 1.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.458 6.775 0.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.720 6.287 1.108 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.740 7.734 0.753 1.00 0.00 H new ATOM 331 N ASN A 19 7.273 -1.085 1.858 1.00 0.00 N ATOM 332 CA ASN A 19 8.243 -2.131 2.326 1.00 0.00 C ATOM 333 C ASN A 19 9.334 -2.410 1.272 1.00 0.00 C ATOM 334 O ASN A 19 10.428 -2.823 1.607 1.00 0.00 O ATOM 335 CB ASN A 19 7.400 -3.389 2.566 1.00 0.00 C ATOM 336 CG ASN A 19 7.485 -3.785 4.042 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.380 -4.505 4.440 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.588 -3.340 4.879 1.00 0.00 N ATOM 0 H ASN A 19 6.305 -1.396 1.781 1.00 0.00 H new ATOM 0 HA ASN A 19 8.767 -1.805 3.225 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.363 -3.204 2.287 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.758 -4.205 1.938 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.639 -3.596 5.865 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.836 -2.736 4.547 1.00 0.00 H new ATOM 345 N VAL A 20 9.047 -2.201 0.009 1.00 0.00 N ATOM 346 CA VAL A 20 10.073 -2.472 -1.050 1.00 0.00 C ATOM 347 C VAL A 20 10.911 -1.215 -1.353 1.00 0.00 C ATOM 348 O VAL A 20 12.029 -1.318 -1.822 1.00 0.00 O ATOM 349 CB VAL A 20 9.266 -2.900 -2.285 1.00 0.00 C ATOM 350 CG1 VAL A 20 10.192 -3.047 -3.495 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.588 -4.246 -2.011 1.00 0.00 C ATOM 0 H VAL A 20 8.151 -1.856 -0.334 1.00 0.00 H new ATOM 0 HA VAL A 20 10.783 -3.237 -0.736 1.00 0.00 H new ATOM 0 HB VAL A 20 8.514 -2.139 -2.495 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.609 -3.351 -4.365 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.678 -2.093 -3.699 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.949 -3.802 -3.284 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.015 -4.550 -2.887 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.347 -4.998 -1.795 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.919 -4.149 -1.156 1.00 0.00 H new ATOM 361 N THR A 21 10.386 -0.038 -1.105 1.00 0.00 N ATOM 362 CA THR A 21 11.167 1.208 -1.400 1.00 0.00 C ATOM 363 C THR A 21 11.787 1.793 -0.125 1.00 0.00 C ATOM 364 O THR A 21 12.895 2.295 -0.149 1.00 0.00 O ATOM 365 CB THR A 21 10.153 2.185 -2.008 1.00 0.00 C ATOM 366 OG1 THR A 21 9.639 1.646 -3.222 1.00 0.00 O ATOM 367 CG2 THR A 21 10.830 3.529 -2.292 1.00 0.00 C ATOM 0 H THR A 21 9.456 0.114 -0.714 1.00 0.00 H new ATOM 0 HA THR A 21 11.999 1.007 -2.075 1.00 0.00 H new ATOM 0 HB THR A 21 9.336 2.337 -1.302 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.799 2.096 -3.450 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.104 4.218 -2.724 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.217 3.945 -1.362 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.652 3.382 -2.993 1.00 0.00 H new ATOM 375 N LEU A 22 11.087 1.744 0.981 1.00 0.00 N ATOM 376 CA LEU A 22 11.646 2.312 2.254 1.00 0.00 C ATOM 377 C LEU A 22 12.905 1.551 2.688 1.00 0.00 C ATOM 378 O LEU A 22 13.817 2.127 3.250 1.00 0.00 O ATOM 379 CB LEU A 22 10.543 2.154 3.308 1.00 0.00 C ATOM 380 CG LEU A 22 9.413 3.154 3.037 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.223 2.838 3.946 1.00 0.00 C ATOM 382 CD2 LEU A 22 9.904 4.577 3.319 1.00 0.00 C ATOM 0 H LEU A 22 10.155 1.337 1.061 1.00 0.00 H new ATOM 0 HA LEU A 22 11.935 3.355 2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.152 1.137 3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.954 2.318 4.304 1.00 0.00 H new ATOM 0 HG LEU A 22 9.107 3.077 1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.419 3.549 3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.869 1.827 3.744 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.532 2.913 4.989 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.098 5.285 3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.213 4.655 4.361 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.751 4.805 2.671 1.00 0.00 H new