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= -0.129 X(o=-0.13,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.0674 X(o=-0.067,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 88:sc= 0.227 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.150 -1.129 -1.414 1.00 0.00 N ATOM 81 CA ASN A 6 -11.270 -0.068 -1.993 1.00 0.00 C ATOM 82 C ASN A 6 -10.175 0.325 -0.986 1.00 0.00 C ATOM 83 O ASN A 6 -9.111 0.776 -1.367 1.00 0.00 O ATOM 84 CB ASN A 6 -12.198 1.121 -2.269 1.00 0.00 C ATOM 85 CG ASN A 6 -12.676 1.076 -3.724 1.00 0.00 C ATOM 86 OD1 ASN A 6 -13.825 0.782 -3.987 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.839 1.358 -4.685 1.00 0.00 N ATOM 0 HA ASN A 6 -10.764 -0.405 -2.898 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -13.053 1.091 -1.594 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.673 2.057 -2.077 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.150 1.331 -5.656 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.874 1.605 -4.465 1.00 0.00 H new ATOM 94 N SER A 7 -10.432 0.156 0.293 1.00 0.00 N ATOM 95 CA SER A 7 -9.411 0.520 1.328 1.00 0.00 C ATOM 96 C SER A 7 -8.133 -0.311 1.146 1.00 0.00 C ATOM 97 O SER A 7 -7.052 0.231 1.001 1.00 0.00 O ATOM 98 CB SER A 7 -10.068 0.205 2.674 1.00 0.00 C ATOM 99 OG SER A 7 -11.135 1.116 2.901 1.00 0.00 O ATOM 0 H SER A 7 -11.306 -0.219 0.663 1.00 0.00 H new ATOM 0 HA SER A 7 -9.117 1.567 1.254 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.442 -0.819 2.678 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.334 0.280 3.476 1.00 0.00 H new ATOM 0 HG SER A 7 -11.559 0.916 3.762 1.00 0.00 H new ATOM 105 N TYR A 8 -8.244 -1.621 1.152 1.00 0.00 N ATOM 106 CA TYR A 8 -7.029 -2.475 0.976 1.00 0.00 C ATOM 107 C TYR A 8 -6.462 -2.313 -0.442 1.00 0.00 C ATOM 108 O TYR A 8 -5.278 -2.482 -0.661 1.00 0.00 O ATOM 109 CB TYR A 8 -7.487 -3.919 1.266 1.00 0.00 C ATOM 110 CG TYR A 8 -7.916 -4.642 0.003 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.963 -5.294 -0.791 1.00 0.00 C ATOM 112 CD2 TYR A 8 -9.269 -4.683 -0.357 1.00 0.00 C ATOM 113 CE1 TYR A 8 -7.363 -5.986 -1.942 1.00 0.00 C ATOM 114 CE2 TYR A 8 -9.667 -5.370 -1.510 1.00 0.00 C ATOM 115 CZ TYR A 8 -8.715 -6.023 -2.302 1.00 0.00 C ATOM 116 OH TYR A 8 -9.109 -6.707 -3.435 1.00 0.00 O ATOM 0 H TYR A 8 -9.120 -2.131 1.271 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.221 -2.192 1.650 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.674 -4.469 1.741 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.316 -3.902 1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.919 -5.263 -0.516 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.006 -4.184 0.255 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.628 -6.491 -2.551 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.710 -5.396 -1.789 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.081 -6.634 -3.540 1.00 0.00 H new ATOM 126 N LEU A 9 -7.291 -1.967 -1.400 1.00 0.00 N ATOM 127 CA LEU A 9 -6.792 -1.771 -2.798 1.00 0.00 C ATOM 128 C LEU A 9 -5.739 -0.658 -2.823 1.00 0.00 C ATOM 129 O LEU A 9 -4.713 -0.780 -3.465 1.00 0.00 O ATOM 130 CB LEU A 9 -8.026 -1.365 -3.612 1.00 0.00 C ATOM 131 CG LEU A 9 -8.210 -2.312 -4.804 1.00 0.00 C ATOM 132 CD1 LEU A 9 -8.085 -3.765 -4.343 1.00 0.00 C ATOM 133 CD2 LEU A 9 -9.599 -2.096 -5.407 1.00 0.00 C ATOM 0 H LEU A 9 -8.291 -1.812 -1.273 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.322 -2.668 -3.201 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.913 -1.390 -2.978 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.916 -0.340 -3.966 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.442 -2.104 -5.549 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.217 -4.430 -5.196 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.099 -3.925 -3.908 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.850 -3.977 -3.596 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.736 -2.767 -6.255 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.359 -2.304 -4.654 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.693 -1.063 -5.742 1.00 0.00 H new ATOM 145 N TRP A 10 -5.980 0.423 -2.120 1.00 0.00 N ATOM 146 CA TRP A 10 -4.984 1.533 -2.096 1.00 0.00 C ATOM 147 C TRP A 10 -3.831 1.177 -1.151 1.00 0.00 C ATOM 148 O TRP A 10 -2.686 1.483 -1.418 1.00 0.00 O ATOM 149 CB TRP A 10 -5.748 2.761 -1.590 1.00 0.00 C ATOM 150 CG TRP A 10 -4.913 3.996 -1.771 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.977 5.088 -0.973 1.00 0.00 C ATOM 152 CD2 TRP A 10 -3.904 4.294 -2.788 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.077 6.032 -1.432 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.393 5.592 -2.547 1.00 0.00 C ATOM 155 CE3 TRP A 10 -3.387 3.575 -3.884 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -2.410 6.155 -3.361 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -2.397 4.140 -4.704 1.00 0.00 C ATOM 158 CH2 TRP A 10 -1.910 5.426 -4.443 1.00 0.00 C ATOM 0 H TRP A 10 -6.821 0.581 -1.565 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.547 1.718 -3.077 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.687 2.864 -2.133 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.001 2.634 -0.537 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.626 5.203 -0.117 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.936 6.944 -0.998 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.755 2.582 -4.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.038 7.148 -3.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.009 3.579 -5.541 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.148 5.854 -5.078 1.00 0.00 H new ATOM 169 N GLN A 11 -4.125 0.519 -0.054 1.00 0.00 N ATOM 170 CA GLN A 11 -3.042 0.132 0.899 1.00 0.00 C ATOM 171 C GLN A 11 -2.121 -0.903 0.243 1.00 0.00 C ATOM 172 O GLN A 11 -0.914 -0.770 0.268 1.00 0.00 O ATOM 173 CB GLN A 11 -3.761 -0.474 2.109 1.00 0.00 C ATOM 174 CG GLN A 11 -4.425 0.640 2.923 1.00 0.00 C ATOM 175 CD GLN A 11 -3.502 1.053 4.072 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.733 0.689 5.207 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.463 1.804 3.827 1.00 0.00 N ATOM 0 H GLN A 11 -5.066 0.235 0.220 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.422 0.980 1.188 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.511 -1.192 1.777 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.051 -1.019 2.731 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.633 1.498 2.283 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.382 0.296 3.317 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.268 2.110 2.874 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.846 2.085 4.589 1.00 0.00 H new ATOM 186 N ARG A 12 -2.685 -1.918 -0.363 1.00 0.00 N ATOM 187 CA ARG A 12 -1.847 -2.955 -1.045 1.00 0.00 C ATOM 188 C ARG A 12 -0.980 -2.307 -2.140 1.00 0.00 C ATOM 189 O ARG A 12 -0.014 -2.885 -2.595 1.00 0.00 O ATOM 190 CB ARG A 12 -2.853 -3.934 -1.654 1.00 0.00 C ATOM 191 CG ARG A 12 -2.116 -5.124 -2.282 1.00 0.00 C ATOM 192 CD ARG A 12 -2.343 -5.132 -3.799 1.00 0.00 C ATOM 193 NE ARG A 12 -3.826 -5.115 -3.975 1.00 0.00 N ATOM 194 CZ ARG A 12 -4.373 -4.344 -4.879 1.00 0.00 C ATOM 195 NH1 ARG A 12 -4.111 -3.061 -4.895 1.00 0.00 N ATOM 196 NH2 ARG A 12 -5.186 -4.856 -5.764 1.00 0.00 N ATOM 0 H ARG A 12 -3.692 -2.074 -0.416 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.161 -3.452 -0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.540 -4.287 -0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.453 -3.428 -2.410 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.050 -5.059 -2.065 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.474 -6.057 -1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.881 -4.265 -4.271 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.902 -6.017 -4.258 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.414 -5.707 -3.388 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.479 -2.661 -4.201 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.539 -2.462 -5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.393 -5.855 -5.749 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.614 -4.257 -6.470 1.00 0.00 H new ATOM 210 N TRP A 13 -1.317 -1.111 -2.557 1.00 0.00 N ATOM 211 CA TRP A 13 -0.516 -0.417 -3.606 1.00 0.00 C ATOM 212 C TRP A 13 0.689 0.282 -2.965 1.00 0.00 C ATOM 213 O TRP A 13 1.825 0.031 -3.314 1.00 0.00 O ATOM 214 CB TRP A 13 -1.467 0.630 -4.194 1.00 0.00 C ATOM 215 CG TRP A 13 -1.551 0.503 -5.682 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.648 0.805 -6.405 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.535 0.070 -6.637 1.00 0.00 C ATOM 218 NE1 TRP A 13 -2.381 0.580 -7.744 1.00 0.00 N ATOM 219 CE2 TRP A 13 -1.092 0.126 -7.937 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.797 -0.364 -6.506 1.00 0.00 C ATOM 221 CZ2 TRP A 13 -0.355 -0.235 -9.065 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.541 -0.728 -7.639 1.00 0.00 C ATOM 223 CH2 TRP A 13 0.966 -0.664 -8.916 1.00 0.00 C ATOM 0 H TRP A 13 -2.119 -0.584 -2.211 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.135 -1.106 -4.360 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.459 0.510 -3.759 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.121 1.629 -3.930 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.584 1.165 -6.004 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.054 0.731 -8.496 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.250 -0.417 -5.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.803 -0.183 -10.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.563 -1.059 -7.526 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.544 -0.946 -9.784 1.00 0.00 H new ATOM 234 N GLU A 14 0.432 1.172 -2.040 1.00 0.00 N ATOM 235 CA GLU A 14 1.537 1.927 -1.376 1.00 0.00 C ATOM 236 C GLU A 14 2.171 1.114 -0.242 1.00 0.00 C ATOM 237 O GLU A 14 3.380 1.019 -0.151 1.00 0.00 O ATOM 238 CB GLU A 14 0.865 3.187 -0.827 1.00 0.00 C ATOM 239 CG GLU A 14 0.397 4.064 -1.993 1.00 0.00 C ATOM 240 CD GLU A 14 0.626 5.539 -1.647 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.723 6.022 -1.884 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.296 6.159 -1.144 1.00 0.00 O ATOM 0 H GLU A 14 -0.505 1.410 -1.714 1.00 0.00 H new ATOM 0 HA GLU A 14 2.348 2.152 -2.069 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.017 2.916 -0.199 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.563 3.740 -0.199 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.943 3.803 -2.900 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.659 3.886 -2.194 1.00 0.00 H new ATOM 249 N ASN A 15 1.376 0.532 0.627 1.00 0.00 N ATOM 250 CA ASN A 15 1.957 -0.266 1.754 1.00 0.00 C ATOM 251 C ASN A 15 2.923 -1.326 1.212 1.00 0.00 C ATOM 252 O ASN A 15 3.973 -1.552 1.778 1.00 0.00 O ATOM 253 CB ASN A 15 0.768 -0.925 2.463 1.00 0.00 C ATOM 254 CG ASN A 15 1.062 -1.025 3.962 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.323 -0.503 4.772 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.119 -1.675 4.371 1.00 0.00 N ATOM 0 H ASN A 15 0.357 0.575 0.605 1.00 0.00 H new ATOM 0 HA ASN A 15 2.526 0.362 2.440 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.138 -0.342 2.297 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.588 -1.917 2.049 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.322 -1.743 5.368 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.742 -2.114 3.693 1.00 0.00 H new ATOM 263 N TRP A 16 2.589 -1.963 0.114 1.00 0.00 N ATOM 264 CA TRP A 16 3.512 -2.988 -0.458 1.00 0.00 C ATOM 265 C TRP A 16 4.692 -2.290 -1.145 1.00 0.00 C ATOM 266 O TRP A 16 5.836 -2.642 -0.930 1.00 0.00 O ATOM 267 CB TRP A 16 2.679 -3.780 -1.480 1.00 0.00 C ATOM 268 CG TRP A 16 3.587 -4.393 -2.503 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.273 -5.550 -2.348 1.00 0.00 C ATOM 270 CD2 TRP A 16 3.931 -3.888 -3.827 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.014 -5.786 -3.492 1.00 0.00 N ATOM 272 CE2 TRP A 16 4.835 -4.792 -4.432 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.549 -2.745 -4.554 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.344 -4.571 -5.712 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.059 -2.521 -5.842 1.00 0.00 C ATOM 276 CH2 TRP A 16 4.955 -3.432 -6.420 1.00 0.00 C ATOM 0 H TRP A 16 1.723 -1.817 -0.405 1.00 0.00 H new ATOM 0 HA TRP A 16 3.922 -3.646 0.308 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.108 -4.558 -0.974 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.959 -3.121 -1.966 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.246 -6.185 -1.474 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.619 -6.596 -3.625 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.860 -2.037 -4.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.034 -5.276 -6.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.759 -1.641 -6.392 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.344 -3.253 -7.412 1.00 0.00 H new ATOM 287 N PHE A 17 4.418 -1.310 -1.976 1.00 0.00 N ATOM 288 CA PHE A 17 5.520 -0.592 -2.687 1.00 0.00 C ATOM 289 C PHE A 17 6.507 0.000 -1.677 1.00 0.00 C ATOM 290 O PHE A 17 7.699 -0.189 -1.790 1.00 0.00 O ATOM 291 CB PHE A 17 4.835 0.521 -3.488 1.00 0.00 C ATOM 292 CG PHE A 17 5.832 1.143 -4.438 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.182 0.480 -5.620 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.409 2.382 -4.135 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.107 1.056 -6.499 1.00 0.00 C ATOM 296 CE2 PHE A 17 7.333 2.958 -5.014 1.00 0.00 C ATOM 297 CZ PHE A 17 7.683 2.295 -6.195 1.00 0.00 C ATOM 0 H PHE A 17 3.478 -0.978 -2.191 1.00 0.00 H new ATOM 0 HA PHE A 17 6.089 -1.260 -3.334 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.990 0.116 -4.044 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.438 1.279 -2.812 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.738 -0.476 -5.854 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.141 2.894 -3.222 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.376 0.545 -7.411 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.776 3.915 -4.781 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.398 2.739 -6.872 1.00 0.00 H new ATOM 307 N TRP A 18 6.024 0.707 -0.688 1.00 0.00 N ATOM 308 CA TRP A 18 6.952 1.297 0.325 1.00 0.00 C ATOM 309 C TRP A 18 7.641 0.181 1.119 1.00 0.00 C ATOM 310 O TRP A 18 8.792 0.296 1.480 1.00 0.00 O ATOM 311 CB TRP A 18 6.081 2.161 1.243 1.00 0.00 C ATOM 312 CG TRP A 18 5.459 3.278 0.459 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.201 3.737 0.640 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.035 4.081 -0.617 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.962 4.762 -0.256 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.062 5.013 -1.051 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.291 4.092 -1.253 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.324 5.921 -2.077 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.558 5.007 -2.286 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.577 5.918 -2.697 1.00 0.00 C ATOM 0 H TRP A 18 5.034 0.901 -0.538 1.00 0.00 H new ATOM 0 HA TRP A 18 7.738 1.891 -0.142 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.303 1.550 1.701 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.685 2.568 2.054 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.496 3.363 1.368 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.080 5.271 -0.322 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.054 3.393 -0.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.564 6.622 -2.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.526 5.008 -2.766 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.788 6.618 -3.492 1.00 0.00 H new ATOM 331 N ASN A 19 6.953 -0.902 1.386 1.00 0.00 N ATOM 332 CA ASN A 19 7.591 -2.020 2.150 1.00 0.00 C ATOM 333 C ASN A 19 8.631 -2.746 1.281 1.00 0.00 C ATOM 334 O ASN A 19 9.659 -3.176 1.769 1.00 0.00 O ATOM 335 CB ASN A 19 6.446 -2.964 2.519 1.00 0.00 C ATOM 336 CG ASN A 19 6.916 -3.941 3.597 1.00 0.00 C ATOM 337 OD1 ASN A 19 6.789 -3.669 4.774 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.462 -5.072 3.244 1.00 0.00 N ATOM 0 H ASN A 19 5.984 -1.060 1.110 1.00 0.00 H new ATOM 0 HA ASN A 19 8.118 -1.658 3.032 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.591 -2.392 2.880 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.114 -3.512 1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.782 -5.728 3.956 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.569 -5.300 2.256 1.00 0.00 H new ATOM 345 N VAL A 20 8.369 -2.889 0.002 1.00 0.00 N ATOM 346 CA VAL A 20 9.338 -3.592 -0.898 1.00 0.00 C ATOM 347 C VAL A 20 10.352 -2.600 -1.504 1.00 0.00 C ATOM 348 O VAL A 20 11.416 -2.994 -1.940 1.00 0.00 O ATOM 349 CB VAL A 20 8.467 -4.249 -1.987 1.00 0.00 C ATOM 350 CG1 VAL A 20 8.013 -3.209 -3.016 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.269 -5.343 -2.696 1.00 0.00 C ATOM 0 H VAL A 20 7.524 -2.548 -0.457 1.00 0.00 H new ATOM 0 HA VAL A 20 9.935 -4.330 -0.362 1.00 0.00 H new ATOM 0 HB VAL A 20 7.587 -4.682 -1.511 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.400 -3.693 -3.776 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.430 -2.435 -2.518 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.886 -2.758 -3.488 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.651 -5.806 -3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 20 10.154 -4.905 -3.157 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.573 -6.098 -1.972 1.00 0.00 H new ATOM 361 N THR A 21 10.035 -1.325 -1.532 1.00 0.00 N ATOM 362 CA THR A 21 10.990 -0.322 -2.108 1.00 0.00 C ATOM 363 C THR A 21 11.610 0.523 -0.988 1.00 0.00 C ATOM 364 O THR A 21 12.812 0.543 -0.814 1.00 0.00 O ATOM 365 CB THR A 21 10.150 0.551 -3.052 1.00 0.00 C ATOM 366 OG1 THR A 21 9.506 -0.273 -4.015 1.00 0.00 O ATOM 367 CG2 THR A 21 11.056 1.556 -3.768 1.00 0.00 C ATOM 0 H THR A 21 9.159 -0.937 -1.182 1.00 0.00 H new ATOM 0 HA THR A 21 11.815 -0.799 -2.637 1.00 0.00 H new ATOM 0 HB THR A 21 9.400 1.089 -2.472 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.645 -0.579 -3.661 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.457 2.174 -4.437 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.549 2.191 -3.032 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.809 1.020 -4.346 1.00 0.00 H new ATOM 375 N LEU A 22 10.797 1.213 -0.228 1.00 0.00 N ATOM 376 CA LEU A 22 11.335 2.054 0.891 1.00 0.00 C ATOM 377 C LEU A 22 11.932 1.163 1.989 1.00 0.00 C ATOM 378 O LEU A 22 12.869 1.544 2.662 1.00 0.00 O ATOM 379 CB LEU A 22 10.135 2.843 1.433 1.00 0.00 C ATOM 380 CG LEU A 22 10.223 4.304 0.984 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.903 5.014 1.295 1.00 0.00 C ATOM 382 CD2 LEU A 22 11.360 5.003 1.733 1.00 0.00 C ATOM 0 H LEU A 22 9.783 1.232 -0.332 1.00 0.00 H new ATOM 0 HA LEU A 22 12.130 2.717 0.550 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.206 2.399 1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.115 2.789 2.521 1.00 0.00 H new ATOM 0 HG LEU A 22 10.415 4.341 -0.088 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.965 6.054 0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.090 4.519 0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.713 4.975 2.368 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.422 6.043 1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.167 4.965 2.805 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.302 4.500 1.516 1.00 0.00 H new