USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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 12 HIS : no HD1:sc= 0.925 K(o=2,f=-3.8!) USER MOD Set 1.2: A 15 THR OG1 : rot 143:sc= 1.12 USER MOD Single : A 8 HIS : no HE2:sc= -0.104 K(o=-0.1,f=-2.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0185 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0.727 K(o=0.73,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 7 -13.145 -0.184 -11.719 1.00 0.00 N ATOM 82 CA VAL A 7 -12.235 0.980 -11.596 1.00 0.00 C ATOM 83 C VAL A 7 -12.427 1.896 -10.345 1.00 0.00 C ATOM 84 O VAL A 7 -11.832 1.564 -9.335 1.00 0.00 O ATOM 85 CB VAL A 7 -12.143 1.725 -12.939 1.00 0.00 C ATOM 86 CG1 VAL A 7 -10.993 2.719 -12.875 1.00 0.00 C ATOM 87 CG2 VAL A 7 -11.802 0.758 -14.083 1.00 0.00 C ATOM 0 HA VAL A 7 -11.252 0.566 -11.371 1.00 0.00 H new ATOM 0 HB VAL A 7 -13.104 2.207 -13.117 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.920 3.252 -13.823 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.173 3.432 -12.070 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.061 2.186 -12.686 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.743 1.310 -15.021 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.843 0.281 -13.882 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.578 -0.004 -14.159 1.00 0.00 H new ATOM 97 N HIS A 8 -13.159 3.033 -10.345 1.00 0.00 N ATOM 98 CA HIS A 8 -13.430 4.020 -9.232 1.00 0.00 C ATOM 99 C HIS A 8 -12.692 5.365 -9.343 1.00 0.00 C ATOM 100 O HIS A 8 -12.459 6.021 -8.334 1.00 0.00 O ATOM 101 CB HIS A 8 -13.336 3.467 -7.795 1.00 0.00 C ATOM 102 CG HIS A 8 -14.350 2.389 -7.529 1.00 0.00 C ATOM 103 ND1 HIS A 8 -14.238 1.098 -7.986 1.00 0.00 N ATOM 104 CD2 HIS A 8 -15.598 2.568 -7.019 1.00 0.00 C ATOM 105 CE1 HIS A 8 -15.455 0.541 -7.902 1.00 0.00 C ATOM 106 NE2 HIS A 8 -16.290 1.396 -7.258 1.00 0.00 N ATOM 0 H HIS A 8 -13.629 3.328 -11.201 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.486 4.221 -9.413 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.335 3.070 -7.626 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -13.480 4.281 -7.085 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -13.388 0.648 -8.326 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -15.974 3.452 -6.525 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -15.727 -0.431 -8.285 1.00 0.00 H new ATOM 113 N CYS A 9 -12.286 5.792 -10.532 1.00 0.00 N ATOM 114 CA CYS A 9 -11.684 7.113 -10.697 1.00 0.00 C ATOM 115 C CYS A 9 -12.647 8.236 -10.229 1.00 0.00 C ATOM 116 O CYS A 9 -13.869 8.146 -10.447 1.00 0.00 O ATOM 117 CB CYS A 9 -11.252 7.287 -12.145 1.00 0.00 C ATOM 118 SG CYS A 9 -10.079 6.054 -12.772 1.00 0.00 S ATOM 0 H CYS A 9 -12.361 5.249 -11.392 1.00 0.00 H new ATOM 0 HA CYS A 9 -10.801 7.191 -10.063 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -12.142 7.268 -12.775 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.805 8.275 -12.255 1.00 0.00 H new ATOM 121 N GLY A 10 -12.115 9.234 -9.513 1.00 0.00 N ATOM 122 CA GLY A 10 -12.896 10.257 -8.782 1.00 0.00 C ATOM 123 C GLY A 10 -13.533 9.734 -7.485 1.00 0.00 C ATOM 124 O GLY A 10 -13.350 10.304 -6.414 1.00 0.00 O ATOM 0 H GLY A 10 -11.107 9.362 -9.419 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.244 11.098 -8.544 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.681 10.638 -9.435 1.00 0.00 H new ATOM 128 N LYS A 11 -14.294 8.637 -7.594 1.00 0.00 N ATOM 129 CA LYS A 11 -15.060 8.029 -6.483 1.00 0.00 C ATOM 130 C LYS A 11 -14.122 7.532 -5.353 1.00 0.00 C ATOM 131 O LYS A 11 -14.302 7.914 -4.194 1.00 0.00 O ATOM 132 CB LYS A 11 -15.954 6.889 -7.013 1.00 0.00 C ATOM 133 CG LYS A 11 -17.007 7.369 -8.041 1.00 0.00 C ATOM 134 CD LYS A 11 -17.848 6.215 -8.573 1.00 0.00 C ATOM 135 CE LYS A 11 -18.841 5.657 -7.538 1.00 0.00 C ATOM 136 NZ LYS A 11 -19.734 4.643 -8.150 1.00 0.00 N ATOM 0 H LYS A 11 -14.401 8.132 -8.474 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.702 8.796 -6.051 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.325 6.128 -7.475 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.464 6.416 -6.174 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.658 8.109 -7.575 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.504 7.865 -8.871 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.400 6.551 -9.451 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.186 5.413 -8.900 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.294 5.211 -6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.438 6.471 -7.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -20.394 4.283 -7.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -20.272 5.078 -8.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.163 3.857 -8.521 1.00 0.00 H new ATOM 142 N HIS A 12 -13.143 6.678 -5.691 1.00 0.00 N ATOM 143 CA HIS A 12 -12.073 6.159 -4.816 1.00 0.00 C ATOM 144 C HIS A 12 -10.838 5.772 -5.632 1.00 0.00 C ATOM 145 O HIS A 12 -10.519 4.596 -5.779 1.00 0.00 O ATOM 146 CB HIS A 12 -12.626 4.992 -3.955 1.00 0.00 C ATOM 147 CG HIS A 12 -11.727 4.608 -2.812 1.00 0.00 C ATOM 148 ND1 HIS A 12 -10.597 3.832 -2.906 1.00 0.00 N ATOM 149 CD2 HIS A 12 -11.878 4.994 -1.509 1.00 0.00 C ATOM 150 CE1 HIS A 12 -10.063 3.741 -1.678 1.00 0.00 C ATOM 151 NE2 HIS A 12 -10.816 4.445 -0.807 1.00 0.00 N ATOM 0 H HIS A 12 -13.070 6.308 -6.639 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.745 6.942 -4.132 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -13.602 5.274 -3.560 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -12.780 4.122 -4.593 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.670 5.607 -1.105 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.169 3.190 -1.426 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.636 4.554 0.191 1.00 0.00 H new ATOM 158 N SER A 13 -10.143 6.748 -6.226 1.00 0.00 N ATOM 159 CA SER A 13 -8.829 6.639 -6.887 1.00 0.00 C ATOM 160 C SER A 13 -8.609 5.418 -7.799 1.00 0.00 C ATOM 161 O SER A 13 -7.544 4.812 -7.782 1.00 0.00 O ATOM 162 CB SER A 13 -7.722 6.749 -5.836 1.00 0.00 C ATOM 163 OG SER A 13 -7.876 7.934 -5.068 1.00 0.00 O ATOM 0 H SER A 13 -10.504 7.701 -6.263 1.00 0.00 H new ATOM 0 HA SER A 13 -8.797 7.474 -7.587 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.748 5.879 -5.180 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.748 6.750 -6.325 1.00 0.00 H new ATOM 0 HG SER A 13 -7.161 7.986 -4.400 1.00 0.00 H new ATOM 167 N CYS A 14 -9.622 5.046 -8.592 1.00 0.00 N ATOM 168 CA CYS A 14 -9.595 3.912 -9.538 1.00 0.00 C ATOM 169 C CYS A 14 -9.236 2.570 -8.839 1.00 0.00 C ATOM 170 O CYS A 14 -8.622 1.698 -9.470 1.00 0.00 O ATOM 171 CB CYS A 14 -8.612 4.253 -10.683 1.00 0.00 C ATOM 172 SG CYS A 14 -8.586 5.928 -11.379 1.00 0.00 S ATOM 0 H CYS A 14 -10.515 5.540 -8.596 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.593 3.765 -9.950 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.606 4.034 -10.324 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.815 3.563 -11.502 1.00 0.00 H new ATOM 175 N THR A 15 -9.626 2.400 -7.563 1.00 0.00 N ATOM 176 CA THR A 15 -9.506 1.138 -6.810 1.00 0.00 C ATOM 177 C THR A 15 -10.352 0.002 -7.382 1.00 0.00 C ATOM 178 O THR A 15 -11.530 -0.146 -7.047 1.00 0.00 O ATOM 179 CB THR A 15 -9.834 1.346 -5.321 1.00 0.00 C ATOM 180 OG1 THR A 15 -8.929 2.289 -4.787 1.00 0.00 O ATOM 181 CG2 THR A 15 -9.642 0.077 -4.485 1.00 0.00 C ATOM 0 H THR A 15 -10.042 3.152 -7.014 1.00 0.00 H new ATOM 0 HA THR A 15 -8.464 0.834 -6.911 1.00 0.00 H new ATOM 0 HB THR A 15 -10.877 1.661 -5.275 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.395 2.860 -4.141 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.889 0.286 -3.444 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.296 -0.709 -4.862 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.605 -0.250 -4.553 1.00 0.00 H new ATOM 189 N VAL A 16 -9.708 -0.858 -8.188 1.00 0.00 N ATOM 190 CA VAL A 16 -10.261 -2.037 -8.879 1.00 0.00 C ATOM 191 C VAL A 16 -10.930 -3.053 -7.924 1.00 0.00 C ATOM 192 O VAL A 16 -11.792 -3.813 -8.340 1.00 0.00 O ATOM 193 CB VAL A 16 -9.162 -2.740 -9.726 1.00 0.00 C ATOM 194 CG1 VAL A 16 -9.761 -3.692 -10.776 1.00 0.00 C ATOM 195 CG2 VAL A 16 -8.265 -1.749 -10.492 1.00 0.00 C ATOM 0 H VAL A 16 -8.715 -0.740 -8.389 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.047 -1.663 -9.535 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.570 -3.289 -8.994 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.957 -4.160 -11.344 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.348 -4.462 -10.276 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.403 -3.129 -11.453 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.519 -2.301 -11.064 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.876 -1.155 -11.171 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.764 -1.089 -9.784 1.00 0.00 H new ATOM 205 N ASP A 17 -10.517 -3.016 -6.637 1.00 0.00 N ATOM 206 CA ASP A 17 -10.780 -3.862 -5.442 1.00 0.00 C ATOM 207 C ASP A 17 -9.470 -4.449 -4.885 1.00 0.00 C ATOM 208 O ASP A 17 -9.327 -4.655 -3.673 1.00 0.00 O ATOM 209 CB ASP A 17 -11.816 -4.979 -5.695 1.00 0.00 C ATOM 210 CG ASP A 17 -12.155 -5.775 -4.420 1.00 0.00 C ATOM 211 OD1 ASP A 17 -12.785 -5.200 -3.500 1.00 0.00 O ATOM 212 OD2 ASP A 17 -11.819 -6.981 -4.367 1.00 0.00 O ATOM 0 H ASP A 17 -9.884 -2.264 -6.367 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.220 -3.201 -4.695 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -12.728 -4.538 -6.097 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -11.431 -5.661 -6.453 1.00 0.00 H new ATOM 215 N TRP A 18 -8.460 -4.599 -5.749 1.00 0.00 N ATOM 216 CA TRP A 18 -7.061 -4.998 -5.502 1.00 0.00 C ATOM 217 C TRP A 18 -6.205 -4.061 -4.614 1.00 0.00 C ATOM 218 O TRP A 18 -4.971 -4.064 -4.669 1.00 0.00 O ATOM 219 CB TRP A 18 -6.436 -5.311 -6.882 1.00 0.00 C ATOM 220 CG TRP A 18 -6.017 -4.245 -7.836 1.00 0.00 C ATOM 221 CD1 TRP A 18 -5.306 -4.471 -8.968 1.00 0.00 C ATOM 222 CD2 TRP A 18 -6.129 -2.790 -7.728 1.00 0.00 C ATOM 223 NE1 TRP A 18 -4.901 -3.267 -9.517 1.00 0.00 N ATOM 224 CE2 TRP A 18 -5.273 -2.211 -8.713 1.00 0.00 C ATOM 225 CE3 TRP A 18 -6.771 -1.919 -6.825 1.00 0.00 C ATOM 226 CZ2 TRP A 18 -4.907 -0.856 -8.661 1.00 0.00 C ATOM 227 CZ3 TRP A 18 -6.332 -0.598 -6.713 1.00 0.00 C ATOM 228 CH2 TRP A 18 -5.386 -0.069 -7.589 1.00 0.00 C ATOM 0 H TRP A 18 -8.614 -4.427 -6.743 1.00 0.00 H new ATOM 0 HA TRP A 18 -7.072 -5.882 -4.864 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -5.554 -5.923 -6.692 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.152 -5.939 -7.412 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.088 -5.445 -9.380 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.395 -3.174 -10.398 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.597 -2.271 -6.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.274 -0.425 -9.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.735 0.028 -5.930 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.021 0.938 -7.449 1.00 0.00 H new ATOM 237 N GLY A 19 -6.860 -3.238 -3.780 1.00 0.00 N ATOM 238 CA GLY A 19 -6.201 -2.320 -2.851 1.00 0.00 C ATOM 239 C GLY A 19 -5.292 -3.024 -1.818 1.00 0.00 C ATOM 240 O GLY A 19 -4.356 -2.424 -1.290 1.00 0.00 O ATOM 0 H GLY A 19 -7.878 -3.195 -3.735 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.604 -1.608 -3.421 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.961 -1.746 -2.321 1.00 0.00 H new ATOM 244 N THR A 20 -5.514 -4.319 -1.584 1.00 0.00 N ATOM 245 CA THR A 20 -4.655 -5.253 -0.836 1.00 0.00 C ATOM 246 C THR A 20 -3.351 -5.575 -1.553 1.00 0.00 C ATOM 247 O THR A 20 -2.314 -5.666 -0.901 1.00 0.00 O ATOM 248 CB THR A 20 -5.412 -6.576 -0.577 1.00 0.00 C ATOM 249 OG1 THR A 20 -6.017 -7.039 -1.766 1.00 0.00 O ATOM 250 CG2 THR A 20 -6.502 -6.404 0.468 1.00 0.00 C ATOM 0 H THR A 20 -6.355 -4.779 -1.934 1.00 0.00 H new ATOM 0 HA THR A 20 -4.405 -4.753 0.100 1.00 0.00 H new ATOM 0 HB THR A 20 -4.676 -7.295 -0.216 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.491 -7.878 -1.587 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.011 -7.355 0.622 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.057 -6.074 1.407 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.220 -5.659 0.125 1.00 0.00 H new ATOM 258 N ALA A 21 -3.354 -5.676 -2.886 1.00 0.00 N ATOM 259 CA ALA A 21 -2.155 -5.789 -3.724 1.00 0.00 C ATOM 260 C ALA A 21 -1.256 -4.568 -3.497 1.00 0.00 C ATOM 261 O ALA A 21 -0.093 -4.697 -3.097 1.00 0.00 O ATOM 262 CB ALA A 21 -2.545 -5.943 -5.198 1.00 0.00 C ATOM 0 H ALA A 21 -4.218 -5.682 -3.429 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.595 -6.681 -3.444 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.644 -6.026 -5.806 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.150 -6.841 -5.322 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.118 -5.072 -5.516 1.00 0.00 H new ATOM 268 N ILE A 22 -1.791 -3.353 -3.707 1.00 0.00 N ATOM 269 CA ILE A 22 -1.057 -2.091 -3.513 1.00 0.00 C ATOM 270 C ILE A 22 -0.686 -1.867 -2.044 1.00 0.00 C ATOM 271 O ILE A 22 0.354 -1.279 -1.763 1.00 0.00 O ATOM 272 CB ILE A 22 -1.796 -0.860 -4.083 1.00 0.00 C ATOM 273 CG1 ILE A 22 -3.100 -1.170 -4.844 1.00 0.00 C ATOM 274 CG2 ILE A 22 -0.809 -0.116 -4.991 1.00 0.00 C ATOM 275 CD1 ILE A 22 -2.887 -1.863 -6.204 1.00 0.00 C ATOM 0 H ILE A 22 -2.753 -3.218 -4.019 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.137 -2.199 -4.087 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.122 -0.255 -3.237 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.730 -1.804 -4.220 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.644 -0.239 -5.004 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.295 0.763 -5.414 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.058 0.195 -4.408 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.487 -0.776 -5.797 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.853 -2.046 -6.674 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.285 -1.222 -6.848 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.372 -2.812 -6.052 1.00 0.00 H new ATOM 285 N GLY A 23 -1.506 -2.366 -1.116 1.00 0.00 N ATOM 286 CA GLY A 23 -1.174 -2.446 0.314 1.00 0.00 C ATOM 287 C GLY A 23 0.080 -3.279 0.610 1.00 0.00 C ATOM 288 O GLY A 23 0.953 -2.821 1.350 1.00 0.00 O ATOM 0 H GLY A 23 -2.432 -2.732 -1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.029 -1.437 0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.020 -2.875 0.851 1.00 0.00 H new ATOM 292 N ASN A 24 0.194 -4.465 0.011 1.00 0.00 N ATOM 293 CA ASN A 24 1.377 -5.327 0.111 1.00 0.00 C ATOM 294 C ASN A 24 2.635 -4.680 -0.502 1.00 0.00 C ATOM 295 O ASN A 24 3.714 -4.767 0.091 1.00 0.00 O ATOM 296 CB ASN A 24 1.072 -6.689 -0.523 1.00 0.00 C ATOM 297 CG ASN A 24 2.200 -7.666 -0.284 1.00 0.00 C ATOM 298 OD1 ASN A 24 2.468 -8.079 0.839 1.00 0.00 O ATOM 299 ND2 ASN A 24 2.895 -8.088 -1.317 1.00 0.00 N ATOM 0 H ASN A 24 -0.546 -4.863 -0.568 1.00 0.00 H new ATOM 0 HA ASN A 24 1.604 -5.470 1.167 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.147 -7.088 -0.107 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.913 -6.567 -1.594 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.654 -8.756 -1.183 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.676 -7.747 -2.253 1.00 0.00 H new ATOM 304 N ILE A 25 2.509 -4.030 -1.664 1.00 0.00 N ATOM 305 CA ILE A 25 3.591 -3.248 -2.300 1.00 0.00 C ATOM 306 C ILE A 25 4.019 -2.073 -1.401 1.00 0.00 C ATOM 307 O ILE A 25 5.213 -1.836 -1.225 1.00 0.00 O ATOM 308 CB ILE A 25 3.141 -2.783 -3.709 1.00 0.00 C ATOM 309 CG1 ILE A 25 2.929 -4.004 -4.632 1.00 0.00 C ATOM 310 CG2 ILE A 25 4.138 -1.809 -4.339 1.00 0.00 C ATOM 311 CD1 ILE A 25 2.189 -3.677 -5.934 1.00 0.00 C ATOM 0 H ILE A 25 1.642 -4.028 -2.202 1.00 0.00 H new ATOM 0 HA ILE A 25 4.471 -3.879 -2.424 1.00 0.00 H new ATOM 0 HB ILE A 25 2.197 -2.251 -3.591 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.900 -4.436 -4.876 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.369 -4.765 -4.089 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.781 -1.510 -5.325 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.235 -0.927 -3.706 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.109 -2.294 -4.436 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.079 -4.584 -6.528 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.203 -3.274 -5.701 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.758 -2.940 -6.500 1.00 0.00 H new ATOM 321 N GLY A 26 3.058 -1.378 -0.775 1.00 0.00 N ATOM 322 CA GLY A 26 3.267 -0.338 0.252 1.00 0.00 C ATOM 323 C GLY A 26 4.069 -0.836 1.440 1.00 0.00 C ATOM 324 O GLY A 26 5.084 -0.229 1.774 1.00 0.00 O ATOM 0 H GLY A 26 2.070 -1.529 -0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.782 0.511 -0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.299 0.023 0.599 1.00 0.00 H new ATOM 328 N ASN A 27 3.674 -1.957 2.043 1.00 0.00 N ATOM 329 CA ASN A 27 4.438 -2.618 3.104 1.00 0.00 C ATOM 330 C ASN A 27 5.866 -3.022 2.674 1.00 0.00 C ATOM 331 O ASN A 27 6.805 -2.807 3.434 1.00 0.00 O ATOM 332 CB ASN A 27 3.638 -3.809 3.648 1.00 0.00 C ATOM 333 CG ASN A 27 4.366 -4.456 4.817 1.00 0.00 C ATOM 334 OD1 ASN A 27 4.862 -5.571 4.727 1.00 0.00 O ATOM 335 ND2 ASN A 27 4.473 -3.774 5.937 1.00 0.00 N ATOM 0 H ASN A 27 2.806 -2.438 1.807 1.00 0.00 H new ATOM 0 HA ASN A 27 4.585 -1.893 3.905 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.651 -3.475 3.968 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.485 -4.543 2.857 1.00 0.00 H new ATOM 0 HD21 ASN A 27 4.970 -4.175 6.732 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.059 -2.845 6.010 1.00 0.00 H new ATOM 340 N ASN A 28 6.051 -3.554 1.455 1.00 0.00 N ATOM 341 CA ASN A 28 7.373 -3.894 0.925 1.00 0.00 C ATOM 342 C ASN A 28 8.339 -2.678 0.867 1.00 0.00 C ATOM 343 O ASN A 28 9.490 -2.789 1.285 1.00 0.00 O ATOM 344 CB ASN A 28 7.195 -4.578 -0.439 1.00 0.00 C ATOM 345 CG ASN A 28 8.539 -4.955 -1.056 1.00 0.00 C ATOM 346 OD1 ASN A 28 9.223 -5.873 -0.628 1.00 0.00 O ATOM 347 ND2 ASN A 28 8.954 -4.262 -2.087 1.00 0.00 N ATOM 0 H ASN A 28 5.286 -3.759 0.813 1.00 0.00 H new ATOM 0 HA ASN A 28 7.857 -4.588 1.612 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.584 -5.473 -0.321 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.658 -3.912 -1.114 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.845 -4.489 -2.529 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.387 -3.495 -2.448 1.00 0.00 H new ATOM 352 N ALA A 29 7.870 -1.522 0.370 1.00 0.00 N ATOM 353 CA ALA A 29 8.618 -0.263 0.449 1.00 0.00 C ATOM 354 C ALA A 29 8.862 0.144 1.919 1.00 0.00 C ATOM 355 O ALA A 29 10.006 0.312 2.339 1.00 0.00 O ATOM 356 CB ALA A 29 7.866 0.817 -0.337 1.00 0.00 C ATOM 0 H ALA A 29 6.966 -1.437 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 29 9.603 -0.391 -0.001 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.416 1.756 -0.283 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.773 0.511 -1.379 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.873 0.953 0.091 1.00 0.00 H new ATOM 362 N ALA A 30 7.787 0.274 2.710 1.00 0.00 N ATOM 363 CA ALA A 30 7.814 0.630 4.127 1.00 0.00 C ATOM 364 C ALA A 30 8.676 -0.300 5.021 1.00 0.00 C ATOM 365 O ALA A 30 8.957 0.076 6.160 1.00 0.00 O ATOM 366 CB ALA A 30 6.368 0.731 4.661 1.00 0.00 C ATOM 0 H ALA A 30 6.840 0.127 2.361 1.00 0.00 H new ATOM 0 HA ALA A 30 8.311 1.598 4.187 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.388 0.997 5.718 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.827 1.497 4.105 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.867 -0.229 4.538 1.00 0.00 H new ATOM 372 N ALA A 31 9.172 -1.448 4.498 1.00 0.00 N ATOM 373 CA ALA A 31 10.120 -2.341 5.174 1.00 0.00 C ATOM 374 C ALA A 31 11.465 -2.619 4.453 1.00 0.00 C ATOM 375 O ALA A 31 12.405 -3.139 5.065 1.00 0.00 O ATOM 376 CB ALA A 31 9.401 -3.620 5.601 1.00 0.00 C ATOM 0 H ALA A 31 8.911 -1.779 3.569 1.00 0.00 H new ATOM 0 HA ALA A 31 10.458 -1.788 6.050 1.00 0.00 H new ATOM 0 HB1 ALA A 31 10.105 -4.283 6.103 1.00 0.00 H new ATOM 0 HB2 ALA A 31 8.588 -3.370 6.283 1.00 0.00 H new ATOM 0 HB3 ALA A 31 8.995 -4.120 4.722 1.00 0.00 H new ATOM 382 N ASN A 32 11.653 -2.095 3.230 1.00 0.00 N ATOM 383 CA ASN A 32 12.878 -1.375 2.850 1.00 0.00 C ATOM 384 C ASN A 32 13.066 -0.104 3.706 1.00 0.00 C ATOM 385 O ASN A 32 14.103 0.549 3.623 1.00 0.00 O ATOM 386 CB ASN A 32 12.852 -1.059 1.340 1.00 0.00 C ATOM 387 CG ASN A 32 13.188 -2.278 0.494 1.00 0.00 C ATOM 388 OD1 ASN A 32 14.309 -2.480 0.046 1.00 0.00 O ATOM 389 ND2 ASN A 32 12.219 -3.127 0.215 1.00 0.00 N ATOM 0 H ASN A 32 10.963 -2.159 2.481 1.00 0.00 H new ATOM 0 HA ASN A 32 13.740 -2.013 3.046 1.00 0.00 H new ATOM 0 HB2 ASN A 32 11.865 -0.688 1.065 1.00 0.00 H new ATOM 0 HB3 ASN A 32 13.563 -0.262 1.125 1.00 0.00 H new ATOM 0 HD21 ASN A 32 12.407 -3.942 -0.369 1.00 0.00 H new ATOM 0 HD22 ASN A 32 11.281 -2.969 0.583 1.00 0.00 H new ATOM 394 N TRP A 33 12.075 0.267 4.528 1.00 0.00 N ATOM 395 CA TRP A 33 11.992 1.507 5.300 1.00 0.00 C ATOM 396 C TRP A 33 12.058 2.729 4.363 1.00 0.00 C ATOM 397 O TRP A 33 12.565 3.795 4.722 1.00 0.00 O ATOM 398 CB TRP A 33 12.973 1.472 6.477 1.00 0.00 C ATOM 399 CG TRP A 33 12.261 1.559 7.788 1.00 0.00 C ATOM 400 CD1 TRP A 33 12.044 2.685 8.496 1.00 0.00 C ATOM 401 CD2 TRP A 33 11.527 0.501 8.467 1.00 0.00 C ATOM 402 NE1 TRP A 33 11.188 2.408 9.552 1.00 0.00 N ATOM 403 CE2 TRP A 33 10.759 1.093 9.512 1.00 0.00 C ATOM 404 CE3 TRP A 33 11.383 -0.884 8.267 1.00 0.00 C ATOM 405 CZ2 TRP A 33 9.801 0.367 10.246 1.00 0.00 C ATOM 406 CZ3 TRP A 33 10.437 -1.622 8.997 1.00 0.00 C ATOM 407 CH2 TRP A 33 9.616 -0.986 9.950 1.00 0.00 C ATOM 0 H TRP A 33 11.262 -0.330 4.678 1.00 0.00 H new ATOM 0 HA TRP A 33 11.020 1.609 5.783 1.00 0.00 H new ATOM 0 HB2 TRP A 33 13.556 0.552 6.439 1.00 0.00 H new ATOM 0 HB3 TRP A 33 13.678 2.299 6.389 1.00 0.00 H new ATOM 0 HD1 TRP A 33 12.470 3.653 8.276 1.00 0.00 H new ATOM 0 HE1 TRP A 33 10.911 3.084 10.264 1.00 0.00 H new ATOM 0 HE3 TRP A 33 12.008 -1.386 7.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 9.222 0.846 11.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 10.338 -2.684 8.827 1.00 0.00 H new ATOM 0 HH2 TRP A 33 8.842 -1.546 10.453 1.00 0.00 H new ATOM 416 N ALA A 34 11.611 2.496 3.130 1.00 0.00 N ATOM 417 CA ALA A 34 11.752 3.314 1.934 1.00 0.00 C ATOM 418 C ALA A 34 13.199 3.776 1.672 1.00 0.00 C ATOM 419 O ALA A 34 13.434 4.853 1.105 1.00 0.00 O ATOM 420 CB ALA A 34 10.658 4.369 2.058 1.00 0.00 C ATOM 0 H ALA A 34 11.089 1.643 2.927 1.00 0.00 H new ATOM 0 HA ALA A 34 11.594 2.768 1.004 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.692 5.032 1.193 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.685 3.880 2.102 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.814 4.950 2.967 1.00 0.00 H new