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=-0.04,f=-0.04) USER MOD Set 1.2: A 15 ASN : amide:sc= -0.158 X(o=-0.04,f=0.13) USER MOD Set 1.3: A 19 ASN : amide:sc= 0.118 X(o=-0.04,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 USER MOD Single : A 8 TYR OH : rot 180:sc= 0.624 USER MOD Single : A 21 THR OG1 : rot 98:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -11.961 -0.158 -0.825 1.00 0.00 N ATOM 81 CA ASN A 6 -10.885 0.611 -1.524 1.00 0.00 C ATOM 82 C ASN A 6 -9.688 0.819 -0.591 1.00 0.00 C ATOM 83 O ASN A 6 -8.554 0.814 -1.026 1.00 0.00 O ATOM 84 CB ASN A 6 -11.517 1.955 -1.899 1.00 0.00 C ATOM 85 CG ASN A 6 -11.754 1.996 -3.409 1.00 0.00 C ATOM 86 OD1 ASN A 6 -10.933 2.498 -4.150 1.00 0.00 O ATOM 87 ND2 ASN A 6 -12.847 1.482 -3.901 1.00 0.00 N ATOM 0 HA ASN A 6 -10.515 0.083 -2.403 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.459 2.088 -1.367 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -10.863 2.774 -1.599 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -13.012 1.502 -4.907 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -13.537 1.060 -3.279 1.00 0.00 H new ATOM 94 N SER A 7 -9.931 0.989 0.689 1.00 0.00 N ATOM 95 CA SER A 7 -8.802 1.181 1.655 1.00 0.00 C ATOM 96 C SER A 7 -7.825 0.002 1.549 1.00 0.00 C ATOM 97 O SER A 7 -6.624 0.183 1.484 1.00 0.00 O ATOM 98 CB SER A 7 -9.461 1.214 3.037 1.00 0.00 C ATOM 99 OG SER A 7 -8.585 1.842 3.961 1.00 0.00 O ATOM 0 H SER A 7 -10.862 1.003 1.105 1.00 0.00 H new ATOM 0 HA SER A 7 -8.233 2.090 1.459 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.406 1.755 2.989 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.691 0.201 3.367 1.00 0.00 H new ATOM 0 HG SER A 7 -9.005 1.866 4.846 1.00 0.00 H new ATOM 105 N TYR A 8 -8.343 -1.202 1.508 1.00 0.00 N ATOM 106 CA TYR A 8 -7.464 -2.404 1.382 1.00 0.00 C ATOM 107 C TYR A 8 -6.936 -2.506 -0.060 1.00 0.00 C ATOM 108 O TYR A 8 -5.802 -2.883 -0.286 1.00 0.00 O ATOM 109 CB TYR A 8 -8.368 -3.598 1.762 1.00 0.00 C ATOM 110 CG TYR A 8 -8.300 -4.692 0.717 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.203 -5.561 0.679 1.00 0.00 C ATOM 112 CD2 TYR A 8 -9.340 -4.835 -0.210 1.00 0.00 C ATOM 113 CE1 TYR A 8 -7.144 -6.572 -0.286 1.00 0.00 C ATOM 114 CE2 TYR A 8 -9.279 -5.847 -1.177 1.00 0.00 C ATOM 115 CZ TYR A 8 -8.182 -6.716 -1.214 1.00 0.00 C ATOM 116 OH TYR A 8 -8.121 -7.714 -2.166 1.00 0.00 O ATOM 0 H TYR A 8 -9.342 -1.403 1.557 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.584 -2.367 2.025 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.061 -3.996 2.729 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.398 -3.258 1.869 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.402 -5.451 1.395 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.188 -4.166 -0.180 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.297 -7.242 -0.315 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.079 -5.957 -1.894 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.921 -7.677 -2.731 1.00 0.00 H new ATOM 126 N LEU A 9 -7.751 -2.163 -1.033 1.00 0.00 N ATOM 127 CA LEU A 9 -7.299 -2.228 -2.458 1.00 0.00 C ATOM 128 C LEU A 9 -6.182 -1.204 -2.700 1.00 0.00 C ATOM 129 O LEU A 9 -5.181 -1.502 -3.326 1.00 0.00 O ATOM 130 CB LEU A 9 -8.538 -1.885 -3.293 1.00 0.00 C ATOM 131 CG LEU A 9 -9.154 -3.171 -3.851 1.00 0.00 C ATOM 132 CD1 LEU A 9 -10.604 -2.907 -4.265 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.353 -3.635 -5.070 1.00 0.00 C ATOM 0 H LEU A 9 -8.710 -1.841 -0.899 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.898 -3.207 -2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.268 -1.357 -2.679 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.265 -1.217 -4.110 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.130 -3.945 -3.084 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.042 -3.823 -4.662 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.176 -2.578 -3.397 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.628 -2.132 -5.031 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.792 -4.550 -5.467 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.375 -2.860 -5.836 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.321 -3.825 -4.776 1.00 0.00 H new ATOM 145 N TRP A 10 -6.341 -0.005 -2.193 1.00 0.00 N ATOM 146 CA TRP A 10 -5.286 1.037 -2.372 1.00 0.00 C ATOM 147 C TRP A 10 -4.039 0.660 -1.560 1.00 0.00 C ATOM 148 O TRP A 10 -2.923 0.838 -2.010 1.00 0.00 O ATOM 149 CB TRP A 10 -5.913 2.339 -1.849 1.00 0.00 C ATOM 150 CG TRP A 10 -4.834 3.311 -1.481 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.091 4.018 -2.363 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.358 3.682 -0.155 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.193 4.802 -1.661 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.319 4.629 -0.298 1.00 0.00 C ATOM 155 CE3 TRP A 10 -4.726 3.292 1.146 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -2.667 5.172 0.809 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -4.072 3.835 2.263 1.00 0.00 C ATOM 158 CH2 TRP A 10 -3.043 4.774 2.094 1.00 0.00 C ATOM 0 H TRP A 10 -7.158 0.296 -1.662 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.969 1.138 -3.410 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.561 2.773 -2.611 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.538 2.129 -0.981 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.184 3.977 -3.438 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.520 5.431 -2.098 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.517 2.570 1.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.877 5.895 0.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.362 3.529 3.257 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.542 5.188 2.957 1.00 0.00 H new ATOM 169 N GLN A 11 -4.221 0.136 -0.369 1.00 0.00 N ATOM 170 CA GLN A 11 -3.048 -0.258 0.473 1.00 0.00 C ATOM 171 C GLN A 11 -2.184 -1.281 -0.274 1.00 0.00 C ATOM 172 O GLN A 11 -0.974 -1.193 -0.277 1.00 0.00 O ATOM 173 CB GLN A 11 -3.645 -0.886 1.736 1.00 0.00 C ATOM 174 CG GLN A 11 -3.923 0.204 2.775 1.00 0.00 C ATOM 175 CD GLN A 11 -2.734 0.318 3.731 1.00 0.00 C ATOM 176 OE1 GLN A 11 -1.843 1.113 3.515 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.679 -0.448 4.786 1.00 0.00 N ATOM 0 H GLN A 11 -5.133 -0.035 0.055 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.410 0.594 0.709 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.568 -1.411 1.491 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.957 -1.625 2.146 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.096 1.159 2.278 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.829 -0.034 3.332 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.427 -1.117 4.970 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.888 -0.378 5.427 1.00 0.00 H new ATOM 186 N ARG A 12 -2.802 -2.245 -0.916 1.00 0.00 N ATOM 187 CA ARG A 12 -2.019 -3.276 -1.674 1.00 0.00 C ATOM 188 C ARG A 12 -1.082 -2.613 -2.697 1.00 0.00 C ATOM 189 O ARG A 12 -0.103 -3.200 -3.119 1.00 0.00 O ATOM 190 CB ARG A 12 -3.071 -4.128 -2.393 1.00 0.00 C ATOM 191 CG ARG A 12 -2.644 -5.598 -2.376 1.00 0.00 C ATOM 192 CD ARG A 12 -3.714 -6.450 -3.069 1.00 0.00 C ATOM 193 NE ARG A 12 -4.155 -7.437 -2.041 1.00 0.00 N ATOM 194 CZ ARG A 12 -4.379 -8.676 -2.381 1.00 0.00 C ATOM 195 NH1 ARG A 12 -3.388 -9.529 -2.429 1.00 0.00 N ATOM 196 NH2 ARG A 12 -5.594 -9.063 -2.672 1.00 0.00 N ATOM 0 H ARG A 12 -3.815 -2.363 -0.948 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.388 -3.869 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.039 -4.015 -1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.190 -3.786 -3.421 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.686 -5.715 -2.883 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.504 -5.935 -1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.548 -5.835 -3.408 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.309 -6.951 -3.948 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.281 -7.143 -1.073 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.442 -9.225 -2.201 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.562 -10.498 -2.695 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.365 -8.396 -2.633 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.771 -10.032 -2.938 1.00 0.00 H new ATOM 210 N TRP A 13 -1.373 -1.399 -3.097 1.00 0.00 N ATOM 211 CA TRP A 13 -0.504 -0.699 -4.089 1.00 0.00 C ATOM 212 C TRP A 13 0.647 0.031 -3.383 1.00 0.00 C ATOM 213 O TRP A 13 1.806 -0.188 -3.679 1.00 0.00 O ATOM 214 CB TRP A 13 -1.429 0.316 -4.768 1.00 0.00 C ATOM 215 CG TRP A 13 -1.250 0.296 -6.254 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.167 0.752 -7.132 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.119 -0.174 -7.053 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.684 0.587 -8.418 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.426 0.020 -8.421 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.125 -0.747 -6.730 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.467 -0.341 -9.430 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.026 -1.110 -7.744 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.697 -0.908 -9.091 1.00 0.00 C ATOM 0 H TRP A 13 -2.179 -0.862 -2.777 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.051 -1.394 -4.796 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.466 0.090 -4.520 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.220 1.315 -4.387 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.125 1.178 -6.873 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.195 0.852 -9.260 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.389 -0.909 -5.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.209 -0.183 -10.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.979 -1.548 -7.484 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.394 -1.191 -9.866 1.00 0.00 H new ATOM 234 N GLU A 14 0.329 0.917 -2.473 1.00 0.00 N ATOM 235 CA GLU A 14 1.391 1.696 -1.766 1.00 0.00 C ATOM 236 C GLU A 14 2.017 0.899 -0.615 1.00 0.00 C ATOM 237 O GLU A 14 3.221 0.903 -0.449 1.00 0.00 O ATOM 238 CB GLU A 14 0.676 2.937 -1.236 1.00 0.00 C ATOM 239 CG GLU A 14 0.295 3.843 -2.412 1.00 0.00 C ATOM 240 CD GLU A 14 0.338 5.309 -1.969 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.401 5.759 -1.570 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.691 5.956 -2.038 1.00 0.00 O ATOM 0 H GLU A 14 -0.626 1.135 -2.188 1.00 0.00 H new ATOM 0 HA GLU A 14 2.216 1.940 -2.435 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.216 2.647 -0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.322 3.475 -0.542 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.982 3.684 -3.243 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.703 3.590 -2.770 1.00 0.00 H new ATOM 249 N ASN A 15 1.221 0.221 0.185 1.00 0.00 N ATOM 250 CA ASN A 15 1.798 -0.563 1.327 1.00 0.00 C ATOM 251 C ASN A 15 2.895 -1.507 0.823 1.00 0.00 C ATOM 252 O ASN A 15 3.912 -1.676 1.467 1.00 0.00 O ATOM 253 CB ASN A 15 0.634 -1.358 1.928 1.00 0.00 C ATOM 254 CG ASN A 15 1.002 -1.809 3.345 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.509 -1.268 4.314 1.00 0.00 O ATOM 256 ND2 ASN A 15 1.857 -2.782 3.510 1.00 0.00 N ATOM 0 H ASN A 15 0.206 0.177 0.097 1.00 0.00 H new ATOM 0 HA ASN A 15 2.255 0.090 2.071 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.266 -0.743 1.953 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.411 -2.224 1.305 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.109 -3.086 4.451 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.273 -3.239 2.698 1.00 0.00 H new ATOM 263 N TRP A 16 2.705 -2.108 -0.330 1.00 0.00 N ATOM 264 CA TRP A 16 3.756 -3.022 -0.875 1.00 0.00 C ATOM 265 C TRP A 16 4.969 -2.191 -1.315 1.00 0.00 C ATOM 266 O TRP A 16 6.095 -2.486 -0.960 1.00 0.00 O ATOM 267 CB TRP A 16 3.107 -3.728 -2.078 1.00 0.00 C ATOM 268 CG TRP A 16 4.172 -4.199 -3.022 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.886 -5.339 -2.884 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.662 -3.553 -4.232 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.784 -5.434 -3.933 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.682 -4.358 -4.792 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.321 -2.359 -4.894 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.342 -3.990 -5.965 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.983 -1.986 -6.075 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.992 -2.800 -6.609 1.00 0.00 C ATOM 0 H TRP A 16 1.873 -2.005 -0.912 1.00 0.00 H new ATOM 0 HA TRP A 16 4.105 -3.747 -0.139 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.510 -4.574 -1.737 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.429 -3.045 -2.590 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.774 -6.058 -2.086 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.441 -6.205 -4.056 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.545 -1.725 -4.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.118 -4.621 -6.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.713 -1.067 -6.575 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.498 -2.508 -7.517 1.00 0.00 H new ATOM 287 N PHE A 17 4.738 -1.151 -2.083 1.00 0.00 N ATOM 288 CA PHE A 17 5.863 -0.288 -2.550 1.00 0.00 C ATOM 289 C PHE A 17 6.626 0.270 -1.347 1.00 0.00 C ATOM 290 O PHE A 17 7.837 0.242 -1.310 1.00 0.00 O ATOM 291 CB PHE A 17 5.204 0.846 -3.343 1.00 0.00 C ATOM 292 CG PHE A 17 6.271 1.682 -4.011 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.875 1.235 -5.192 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.657 2.904 -3.446 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.865 2.010 -5.809 1.00 0.00 C ATOM 296 CE2 PHE A 17 7.647 3.678 -4.063 1.00 0.00 C ATOM 297 CZ PHE A 17 8.251 3.231 -5.243 1.00 0.00 C ATOM 0 H PHE A 17 3.814 -0.865 -2.406 1.00 0.00 H new ATOM 0 HA PHE A 17 6.580 -0.839 -3.159 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.528 0.434 -4.092 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.604 1.467 -2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.578 0.292 -5.627 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.191 3.249 -2.535 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.330 1.666 -6.721 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.945 4.621 -3.628 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.016 3.828 -5.718 1.00 0.00 H new ATOM 307 N TRP A 18 5.923 0.767 -0.358 1.00 0.00 N ATOM 308 CA TRP A 18 6.613 1.319 0.849 1.00 0.00 C ATOM 309 C TRP A 18 7.353 0.200 1.594 1.00 0.00 C ATOM 310 O TRP A 18 8.433 0.406 2.111 1.00 0.00 O ATOM 311 CB TRP A 18 5.502 1.914 1.723 1.00 0.00 C ATOM 312 CG TRP A 18 4.907 3.114 1.047 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.593 3.432 1.061 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.570 4.153 0.262 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.404 4.593 0.335 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.591 5.076 -0.177 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.909 4.383 -0.110 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.927 6.185 -0.955 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.248 5.499 -0.893 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.259 6.397 -1.314 1.00 0.00 C ATOM 0 H TRP A 18 4.904 0.814 -0.335 1.00 0.00 H new ATOM 0 HA TRP A 18 7.357 2.071 0.586 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.729 1.167 1.903 1.00 0.00 H new ATOM 0 HB3 TRP A 18 5.905 2.196 2.696 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.817 2.870 1.559 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.497 5.039 0.195 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.680 3.697 0.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.161 6.875 -1.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.278 5.666 -1.172 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.527 7.253 -1.916 1.00 0.00 H new ATOM 331 N ASN A 19 6.787 -0.985 1.647 1.00 0.00 N ATOM 332 CA ASN A 19 7.473 -2.113 2.354 1.00 0.00 C ATOM 333 C ASN A 19 8.779 -2.485 1.639 1.00 0.00 C ATOM 334 O ASN A 19 9.785 -2.723 2.274 1.00 0.00 O ATOM 335 CB ASN A 19 6.488 -3.287 2.314 1.00 0.00 C ATOM 336 CG ASN A 19 5.972 -3.569 3.727 1.00 0.00 C ATOM 337 OD1 ASN A 19 6.584 -4.306 4.472 1.00 0.00 O ATOM 338 ND2 ASN A 19 4.868 -3.006 4.132 1.00 0.00 N ATOM 0 H ASN A 19 5.884 -1.218 1.233 1.00 0.00 H new ATOM 0 HA ASN A 19 7.738 -1.843 3.376 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.655 -3.054 1.651 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.978 -4.173 1.911 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.520 -3.185 5.074 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.352 -2.386 3.507 1.00 0.00 H new ATOM 345 N VAL A 20 8.775 -2.542 0.326 1.00 0.00 N ATOM 346 CA VAL A 20 10.030 -2.905 -0.415 1.00 0.00 C ATOM 347 C VAL A 20 10.901 -1.663 -0.695 1.00 0.00 C ATOM 348 O VAL A 20 12.006 -1.783 -1.189 1.00 0.00 O ATOM 349 CB VAL A 20 9.575 -3.558 -1.734 1.00 0.00 C ATOM 350 CG1 VAL A 20 8.743 -4.810 -1.437 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.731 -2.572 -2.554 1.00 0.00 C ATOM 0 H VAL A 20 7.963 -2.354 -0.262 1.00 0.00 H new ATOM 0 HA VAL A 20 10.646 -3.582 0.177 1.00 0.00 H new ATOM 0 HB VAL A 20 10.460 -3.834 -2.307 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.425 -5.266 -2.374 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.346 -5.522 -0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.866 -4.534 -0.852 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.417 -3.047 -3.483 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.851 -2.281 -1.980 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.325 -1.687 -2.782 1.00 0.00 H new ATOM 361 N THR A 21 10.423 -0.477 -0.388 1.00 0.00 N ATOM 362 CA THR A 21 11.242 0.753 -0.648 1.00 0.00 C ATOM 363 C THR A 21 11.763 1.350 0.667 1.00 0.00 C ATOM 364 O THR A 21 12.879 1.830 0.736 1.00 0.00 O ATOM 365 CB THR A 21 10.290 1.734 -1.351 1.00 0.00 C ATOM 366 OG1 THR A 21 9.904 1.200 -2.610 1.00 0.00 O ATOM 367 CG2 THR A 21 10.994 3.078 -1.567 1.00 0.00 C ATOM 0 H THR A 21 9.507 -0.309 0.029 1.00 0.00 H new ATOM 0 HA THR A 21 12.119 0.533 -1.256 1.00 0.00 H new ATOM 0 HB THR A 21 9.408 1.884 -0.728 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.032 0.761 -2.526 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.314 3.769 -2.066 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.290 3.493 -0.603 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.879 2.930 -2.186 1.00 0.00 H new ATOM 375 N LEU A 22 10.964 1.334 1.702 1.00 0.00 N ATOM 376 CA LEU A 22 11.410 1.912 3.011 1.00 0.00 C ATOM 377 C LEU A 22 11.973 0.825 3.939 1.00 0.00 C ATOM 378 O LEU A 22 12.634 1.123 4.913 1.00 0.00 O ATOM 379 CB LEU A 22 10.153 2.535 3.628 1.00 0.00 C ATOM 380 CG LEU A 22 9.629 3.657 2.725 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.142 3.881 3.000 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.399 4.949 3.014 1.00 0.00 C ATOM 0 H LEU A 22 10.021 0.946 1.700 1.00 0.00 H new ATOM 0 HA LEU A 22 12.208 2.641 2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.385 1.772 3.758 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.381 2.930 4.618 1.00 0.00 H new ATOM 0 HG LEU A 22 9.769 3.376 1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.769 4.679 2.358 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.592 2.963 2.794 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.003 4.161 4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.026 5.746 2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.260 5.229 4.058 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.460 4.792 2.818 1.00 0.00 H new