USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 363 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 1 ARG N :NH3+ -163:sc= -0.0101 (180deg=-0.375) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.0224 USER MOD Single : A 21 CYS SG : rot -170:sc= -0.0419 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.0118 X(o=-0.012,f=-0.16) USER MOD Single : A 41 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.22) USER MOD Single : A 42 LYS NZ :NH3+ -163:sc=-0.00713 (180deg=-0.153) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 32.516 6.197 31.265 1.00 0.00 N ATOM 2 CA ARG A 1 31.662 5.136 31.868 1.00 0.00 C ATOM 3 C ARG A 1 30.264 5.206 31.263 1.00 0.00 C ATOM 4 O ARG A 1 29.830 4.281 30.577 1.00 0.00 O ATOM 5 CB ARG A 1 31.593 5.342 33.384 1.00 0.00 C ATOM 6 CG ARG A 1 32.989 5.156 33.984 1.00 0.00 C ATOM 7 CD ARG A 1 32.916 5.228 35.511 1.00 0.00 C ATOM 8 NE ARG A 1 32.322 6.499 35.936 1.00 0.00 N ATOM 9 CZ ARG A 1 31.014 6.664 36.183 1.00 0.00 C ATOM 10 NH1 ARG A 1 30.140 5.701 36.017 1.00 0.00 N ATOM 11 NH2 ARG A 1 30.594 7.829 36.593 1.00 0.00 N ATOM 0 H1 ARG A 1 33.517 5.981 31.446 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.350 6.235 30.239 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.278 7.117 31.688 1.00 0.00 H new ATOM 0 HA ARG A 1 32.089 4.155 31.661 1.00 0.00 H new ATOM 0 HB2 ARG A 1 31.217 6.340 33.610 1.00 0.00 H new ATOM 0 HB3 ARG A 1 30.896 4.631 33.828 1.00 0.00 H new ATOM 0 HG2 ARG A 1 33.401 4.195 33.676 1.00 0.00 H new ATOM 0 HG3 ARG A 1 33.662 5.927 33.607 1.00 0.00 H new ATOM 0 HD2 ARG A 1 32.323 4.397 35.892 1.00 0.00 H new ATOM 0 HD3 ARG A 1 33.915 5.127 35.934 1.00 0.00 H new ATOM 0 HE ARG A 1 32.938 7.304 36.050 1.00 0.00 H new ATOM 0 HH11 ARG A 1 30.446 4.785 35.689 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.154 5.868 36.216 1.00 0.00 H new ATOM 0 HH21 ARG A 1 31.256 8.594 36.720 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.603 7.975 36.786 1.00 0.00 H new ATOM 25 N SER A 2 29.558 6.299 31.535 1.00 0.00 N ATOM 26 CA SER A 2 28.222 6.496 30.977 1.00 0.00 C ATOM 27 C SER A 2 28.221 6.451 29.445 1.00 0.00 C ATOM 28 O SER A 2 27.201 6.132 28.835 1.00 0.00 O ATOM 29 CB SER A 2 27.662 7.841 31.443 1.00 0.00 C ATOM 30 OG SER A 2 26.307 7.950 31.030 1.00 0.00 O ATOM 0 H SER A 2 29.884 7.058 32.134 1.00 0.00 H new ATOM 0 HA SER A 2 27.596 5.679 31.335 1.00 0.00 H new ATOM 0 HB2 SER A 2 27.732 7.922 32.528 1.00 0.00 H new ATOM 0 HB3 SER A 2 28.249 8.658 31.024 1.00 0.00 H new ATOM 0 HG SER A 2 25.943 8.810 31.327 1.00 0.00 H new ATOM 36 N LEU A 3 29.352 6.783 28.824 1.00 0.00 N ATOM 37 CA LEU A 3 29.454 6.783 27.364 1.00 0.00 C ATOM 38 C LEU A 3 29.111 5.421 26.752 1.00 0.00 C ATOM 39 O LEU A 3 28.737 5.344 25.582 1.00 0.00 O ATOM 40 CB LEU A 3 30.872 7.182 26.945 1.00 0.00 C ATOM 41 CG LEU A 3 31.227 8.556 27.522 1.00 0.00 C ATOM 42 CD1 LEU A 3 32.678 8.893 27.178 1.00 0.00 C ATOM 43 CD2 LEU A 3 30.309 9.624 26.920 1.00 0.00 C ATOM 0 H LEU A 3 30.209 7.055 29.307 1.00 0.00 H new ATOM 0 HA LEU A 3 28.728 7.505 26.991 1.00 0.00 H new ATOM 0 HB2 LEU A 3 31.586 6.437 27.296 1.00 0.00 H new ATOM 0 HB3 LEU A 3 30.945 7.206 25.858 1.00 0.00 H new ATOM 0 HG LEU A 3 31.099 8.533 28.604 1.00 0.00 H new ATOM 0 HD11 LEU A 3 32.932 9.871 27.588 1.00 0.00 H new ATOM 0 HD12 LEU A 3 33.338 8.138 27.605 1.00 0.00 H new ATOM 0 HD13 LEU A 3 32.800 8.911 26.095 1.00 0.00 H new ATOM 0 HD21 LEU A 3 30.565 10.599 27.334 1.00 0.00 H new ATOM 0 HD22 LEU A 3 30.435 9.644 25.838 1.00 0.00 H new ATOM 0 HD23 LEU A 3 29.272 9.390 27.160 1.00 0.00 H new ATOM 55 N LEU A 4 29.263 4.347 27.523 1.00 0.00 N ATOM 56 CA LEU A 4 28.992 2.999 27.023 1.00 0.00 C ATOM 57 C LEU A 4 27.558 2.854 26.499 1.00 0.00 C ATOM 58 O LEU A 4 27.291 2.021 25.633 1.00 0.00 O ATOM 59 CB LEU A 4 29.234 1.984 28.143 1.00 0.00 C ATOM 60 CG LEU A 4 29.121 0.559 27.594 1.00 0.00 C ATOM 61 CD1 LEU A 4 30.294 0.278 26.652 1.00 0.00 C ATOM 62 CD2 LEU A 4 29.160 -0.435 28.757 1.00 0.00 C ATOM 0 H LEU A 4 29.572 4.382 28.495 1.00 0.00 H new ATOM 0 HA LEU A 4 29.667 2.812 26.188 1.00 0.00 H new ATOM 0 HB2 LEU A 4 30.222 2.138 28.577 1.00 0.00 H new ATOM 0 HB3 LEU A 4 28.508 2.133 28.943 1.00 0.00 H new ATOM 0 HG LEU A 4 28.183 0.453 27.049 1.00 0.00 H new ATOM 0 HD11 LEU A 4 30.212 -0.737 26.262 1.00 0.00 H new ATOM 0 HD12 LEU A 4 30.274 0.987 25.825 1.00 0.00 H new ATOM 0 HD13 LEU A 4 31.232 0.383 27.197 1.00 0.00 H new ATOM 0 HD21 LEU A 4 29.080 -1.451 28.370 1.00 0.00 H new ATOM 0 HD22 LEU A 4 30.100 -0.326 29.298 1.00 0.00 H new ATOM 0 HD23 LEU A 4 28.328 -0.237 29.433 1.00 0.00 H new ATOM 74 N GLU A 5 26.641 3.675 27.007 1.00 0.00 N ATOM 75 CA GLU A 5 25.233 3.573 26.625 1.00 0.00 C ATOM 76 C GLU A 5 24.988 4.014 25.175 1.00 0.00 C ATOM 77 O GLU A 5 24.000 3.606 24.565 1.00 0.00 O ATOM 78 CB GLU A 5 24.388 4.429 27.571 1.00 0.00 C ATOM 79 CG GLU A 5 22.896 4.170 27.323 1.00 0.00 C ATOM 80 CD GLU A 5 22.007 5.066 28.195 1.00 0.00 C ATOM 81 OE1 GLU A 5 22.526 5.881 28.943 1.00 0.00 O ATOM 82 OE2 GLU A 5 20.800 4.918 28.098 1.00 0.00 O ATOM 0 H GLU A 5 26.845 4.414 27.680 1.00 0.00 H new ATOM 0 HA GLU A 5 24.946 2.524 26.699 1.00 0.00 H new ATOM 0 HB2 GLU A 5 24.639 4.197 28.606 1.00 0.00 H new ATOM 0 HB3 GLU A 5 24.613 5.485 27.418 1.00 0.00 H new ATOM 0 HG2 GLU A 5 22.667 4.345 26.272 1.00 0.00 H new ATOM 0 HG3 GLU A 5 22.670 3.124 27.529 1.00 0.00 H new ATOM 89 N GLY A 6 25.886 4.823 24.615 1.00 0.00 N ATOM 90 CA GLY A 6 25.755 5.253 23.223 1.00 0.00 C ATOM 91 C GLY A 6 24.652 6.298 23.007 1.00 0.00 C ATOM 92 O GLY A 6 24.508 6.813 21.897 1.00 0.00 O ATOM 0 H GLY A 6 26.705 5.191 25.098 1.00 0.00 H new ATOM 0 HA2 GLY A 6 26.706 5.666 22.887 1.00 0.00 H new ATOM 0 HA3 GLY A 6 25.547 4.383 22.600 1.00 0.00 H new ATOM 96 N GLU A 7 23.875 6.613 24.043 1.00 0.00 N ATOM 97 CA GLU A 7 22.796 7.591 23.909 1.00 0.00 C ATOM 98 C GLU A 7 23.305 8.944 23.399 1.00 0.00 C ATOM 99 O GLU A 7 22.549 9.697 22.786 1.00 0.00 O ATOM 100 CB GLU A 7 22.112 7.789 25.265 1.00 0.00 C ATOM 101 CG GLU A 7 20.868 8.668 25.092 1.00 0.00 C ATOM 102 CD GLU A 7 20.196 8.980 26.435 1.00 0.00 C ATOM 103 OE1 GLU A 7 20.692 8.552 27.468 1.00 0.00 O ATOM 104 OE2 GLU A 7 19.180 9.655 26.410 1.00 0.00 O ATOM 0 H GLU A 7 23.971 6.210 24.975 1.00 0.00 H new ATOM 0 HA GLU A 7 22.088 7.201 23.177 1.00 0.00 H new ATOM 0 HB2 GLU A 7 21.831 6.824 25.686 1.00 0.00 H new ATOM 0 HB3 GLU A 7 22.803 8.254 25.968 1.00 0.00 H new ATOM 0 HG2 GLU A 7 21.148 9.600 24.601 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.156 8.164 24.438 1.00 0.00 H new ATOM 111 N ILE A 8 24.577 9.255 23.645 1.00 0.00 N ATOM 112 CA ILE A 8 25.145 10.524 23.203 1.00 0.00 C ATOM 113 C ILE A 8 24.983 10.675 21.682 1.00 0.00 C ATOM 114 O ILE A 8 25.085 9.677 20.967 1.00 0.00 O ATOM 115 CB ILE A 8 26.629 10.566 23.595 1.00 0.00 C ATOM 116 CG1 ILE A 8 27.228 11.919 23.199 1.00 0.00 C ATOM 117 CG2 ILE A 8 27.386 9.427 22.900 1.00 0.00 C ATOM 118 CD1 ILE A 8 28.685 12.009 23.665 1.00 0.00 C ATOM 0 H ILE A 8 25.228 8.649 24.144 1.00 0.00 H new ATOM 0 HA ILE A 8 24.621 11.351 23.682 1.00 0.00 H new ATOM 0 HB ILE A 8 26.720 10.439 24.674 1.00 0.00 H new ATOM 0 HG12 ILE A 8 27.176 12.046 22.118 1.00 0.00 H new ATOM 0 HG13 ILE A 8 26.646 12.727 23.643 1.00 0.00 H new ATOM 0 HG21 ILE A 8 28.438 9.463 23.183 1.00 0.00 H new ATOM 0 HG22 ILE A 8 26.962 8.470 23.203 1.00 0.00 H new ATOM 0 HG23 ILE A 8 27.297 9.537 21.819 1.00 0.00 H new ATOM 0 HD11 ILE A 8 29.100 12.975 23.378 1.00 0.00 H new ATOM 0 HD12 ILE A 8 28.727 11.904 24.749 1.00 0.00 H new ATOM 0 HD13 ILE A 8 29.266 11.212 23.200 1.00 0.00 H new ATOM 130 N PRO A 9 24.734 11.861 21.163 1.00 0.00 N ATOM 131 CA PRO A 9 24.617 12.058 19.683 1.00 0.00 C ATOM 132 C PRO A 9 25.873 11.614 18.935 1.00 0.00 C ATOM 133 O PRO A 9 26.986 11.758 19.440 1.00 0.00 O ATOM 134 CB PRO A 9 24.384 13.562 19.508 1.00 0.00 C ATOM 135 CG PRO A 9 23.867 14.033 20.822 1.00 0.00 C ATOM 136 CD PRO A 9 24.522 13.139 21.872 1.00 0.00 C ATOM 0 HA PRO A 9 23.810 11.454 19.268 1.00 0.00 H new ATOM 0 HB2 PRO A 9 25.308 14.075 19.242 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.668 13.759 18.710 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.119 15.080 20.988 1.00 0.00 H new ATOM 0 HG3 PRO A 9 22.781 13.955 20.865 1.00 0.00 H new ATOM 0 HD2 PRO A 9 25.463 13.561 22.226 1.00 0.00 H new ATOM 0 HD3 PRO A 9 23.881 13.011 22.745 1.00 0.00 H new ATOM 144 N PHE A 10 25.684 11.087 17.722 1.00 0.00 N ATOM 145 CA PHE A 10 26.794 10.675 16.856 1.00 0.00 C ATOM 146 C PHE A 10 27.898 9.926 17.629 1.00 0.00 C ATOM 147 O PHE A 10 29.059 10.347 17.631 1.00 0.00 O ATOM 148 CB PHE A 10 27.368 11.909 16.153 1.00 0.00 C ATOM 149 CG PHE A 10 28.295 11.577 15.006 1.00 0.00 C ATOM 150 CD1 PHE A 10 27.918 10.622 14.054 1.00 0.00 C ATOM 151 CD2 PHE A 10 29.529 12.227 14.895 1.00 0.00 C ATOM 152 CE1 PHE A 10 28.777 10.316 12.992 1.00 0.00 C ATOM 153 CE2 PHE A 10 30.388 11.921 13.832 1.00 0.00 C ATOM 154 CZ PHE A 10 30.011 10.966 12.879 1.00 0.00 C ATOM 0 H PHE A 10 24.762 10.934 17.313 1.00 0.00 H new ATOM 0 HA PHE A 10 26.404 9.974 16.118 1.00 0.00 H new ATOM 0 HB2 PHE A 10 26.546 12.519 15.779 1.00 0.00 H new ATOM 0 HB3 PHE A 10 27.908 12.514 16.882 1.00 0.00 H new ATOM 0 HD1 PHE A 10 26.965 10.122 14.139 1.00 0.00 H new ATOM 0 HD2 PHE A 10 29.819 12.964 15.629 1.00 0.00 H new ATOM 0 HE1 PHE A 10 28.487 9.578 12.259 1.00 0.00 H new ATOM 0 HE2 PHE A 10 31.341 12.421 13.747 1.00 0.00 H new ATOM 0 HZ PHE A 10 30.672 10.732 12.058 1.00 0.00 H new ATOM 164 N PRO A 11 27.572 8.828 18.283 1.00 0.00 N ATOM 165 CA PRO A 11 28.566 8.102 19.132 1.00 0.00 C ATOM 166 C PRO A 11 29.827 7.726 18.343 1.00 0.00 C ATOM 167 O PRO A 11 29.745 7.461 17.135 1.00 0.00 O ATOM 168 CB PRO A 11 27.825 6.851 19.624 1.00 0.00 C ATOM 169 CG PRO A 11 26.627 6.715 18.748 1.00 0.00 C ATOM 170 CD PRO A 11 26.272 8.127 18.291 1.00 0.00 C ATOM 0 HA PRO A 11 28.918 8.723 19.955 1.00 0.00 H new ATOM 0 HB2 PRO A 11 28.461 5.968 19.556 1.00 0.00 H new ATOM 0 HB3 PRO A 11 27.535 6.955 20.669 1.00 0.00 H new ATOM 0 HG2 PRO A 11 26.840 6.071 17.894 1.00 0.00 H new ATOM 0 HG3 PRO A 11 25.798 6.261 19.290 1.00 0.00 H new ATOM 0 HD2 PRO A 11 25.812 8.125 17.303 1.00 0.00 H new ATOM 0 HD3 PRO A 11 25.565 8.602 18.971 1.00 0.00 H new ATOM 178 N PRO A 12 30.992 7.712 18.964 1.00 0.00 N ATOM 179 CA PRO A 12 32.244 7.356 18.230 1.00 0.00 C ATOM 180 C PRO A 12 32.145 5.978 17.575 1.00 0.00 C ATOM 181 O PRO A 12 32.781 5.733 16.550 1.00 0.00 O ATOM 182 CB PRO A 12 33.343 7.374 19.299 1.00 0.00 C ATOM 183 CG PRO A 12 32.795 8.181 20.425 1.00 0.00 C ATOM 184 CD PRO A 12 31.279 8.001 20.383 1.00 0.00 C ATOM 0 HA PRO A 12 32.443 8.053 17.416 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.589 6.363 19.625 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.260 7.816 18.910 1.00 0.00 H new ATOM 0 HG2 PRO A 12 33.200 7.843 21.379 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.065 9.232 20.318 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.956 7.185 21.030 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.761 8.899 20.720 1.00 0.00 H new ATOM 192 N THR A 13 31.340 5.082 18.151 1.00 0.00 N ATOM 193 CA THR A 13 31.168 3.760 17.553 1.00 0.00 C ATOM 194 C THR A 13 30.621 3.872 16.131 1.00 0.00 C ATOM 195 O THR A 13 31.016 3.108 15.245 1.00 0.00 O ATOM 196 CB THR A 13 30.212 2.921 18.404 1.00 0.00 C ATOM 197 OG1 THR A 13 28.936 3.542 18.432 1.00 0.00 O ATOM 198 CG2 THR A 13 30.758 2.803 19.829 1.00 0.00 C ATOM 0 H THR A 13 30.811 5.242 19.008 1.00 0.00 H new ATOM 0 HA THR A 13 32.143 3.275 17.514 1.00 0.00 H new ATOM 0 HB THR A 13 30.122 1.925 17.971 1.00 0.00 H new ATOM 0 HG1 THR A 13 28.322 3.005 18.975 1.00 0.00 H new ATOM 0 HG21 THR A 13 30.075 2.205 20.432 1.00 0.00 H new ATOM 0 HG22 THR A 13 31.736 2.323 19.805 1.00 0.00 H new ATOM 0 HG23 THR A 13 30.852 3.797 20.266 1.00 0.00 H new ATOM 206 N SER A 14 29.749 4.855 15.889 1.00 0.00 N ATOM 207 CA SER A 14 29.285 5.107 14.529 1.00 0.00 C ATOM 208 C SER A 14 30.459 5.485 13.630 1.00 0.00 C ATOM 209 O SER A 14 30.560 5.027 12.488 1.00 0.00 O ATOM 210 CB SER A 14 28.254 6.236 14.525 1.00 0.00 C ATOM 211 OG SER A 14 27.190 5.899 15.405 1.00 0.00 O ATOM 0 H SER A 14 29.360 5.474 16.600 1.00 0.00 H new ATOM 0 HA SER A 14 28.823 4.196 14.148 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.719 7.171 14.838 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.872 6.393 13.516 1.00 0.00 H new ATOM 0 HG SER A 14 26.527 6.620 15.408 1.00 0.00 H new ATOM 217 N ILE A 15 31.374 6.295 14.166 1.00 0.00 N ATOM 218 CA ILE A 15 32.566 6.656 13.398 1.00 0.00 C ATOM 219 C ILE A 15 33.369 5.406 13.028 1.00 0.00 C ATOM 220 O ILE A 15 33.964 5.342 11.951 1.00 0.00 O ATOM 221 CB ILE A 15 33.445 7.636 14.186 1.00 0.00 C ATOM 222 CG1 ILE A 15 32.619 8.866 14.574 1.00 0.00 C ATOM 223 CG2 ILE A 15 34.624 8.088 13.318 1.00 0.00 C ATOM 224 CD1 ILE A 15 33.437 9.758 15.510 1.00 0.00 C ATOM 0 H ILE A 15 31.317 6.702 15.099 1.00 0.00 H new ATOM 0 HA ILE A 15 32.240 7.145 12.480 1.00 0.00 H new ATOM 0 HB ILE A 15 33.816 7.138 15.082 1.00 0.00 H new ATOM 0 HG12 ILE A 15 32.335 9.422 13.681 1.00 0.00 H new ATOM 0 HG13 ILE A 15 31.696 8.557 15.064 1.00 0.00 H new ATOM 0 HG21 ILE A 15 35.245 8.784 13.882 1.00 0.00 H new ATOM 0 HG22 ILE A 15 35.219 7.221 13.032 1.00 0.00 H new ATOM 0 HG23 ILE A 15 34.248 8.582 12.422 1.00 0.00 H new ATOM 0 HD11 ILE A 15 32.848 10.633 15.785 1.00 0.00 H new ATOM 0 HD12 ILE A 15 33.699 9.199 16.409 1.00 0.00 H new ATOM 0 HD13 ILE A 15 34.348 10.078 15.004 1.00 0.00 H new ATOM 236 N LEU A 16 33.364 4.396 13.903 1.00 0.00 N ATOM 237 CA LEU A 16 34.039 3.140 13.575 1.00 0.00 C ATOM 238 C LEU A 16 33.432 2.510 12.323 1.00 0.00 C ATOM 239 O LEU A 16 34.146 1.914 11.512 1.00 0.00 O ATOM 240 CB LEU A 16 33.948 2.151 14.743 1.00 0.00 C ATOM 241 CG LEU A 16 34.501 2.790 16.021 1.00 0.00 C ATOM 242 CD1 LEU A 16 34.329 1.817 17.189 1.00 0.00 C ATOM 243 CD2 LEU A 16 35.991 3.101 15.845 1.00 0.00 C ATOM 0 H LEU A 16 32.914 4.421 14.818 1.00 0.00 H new ATOM 0 HA LEU A 16 35.088 3.367 13.385 1.00 0.00 H new ATOM 0 HB2 LEU A 16 32.911 1.852 14.896 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.509 1.246 14.508 1.00 0.00 H new ATOM 0 HG LEU A 16 33.959 3.714 16.223 1.00 0.00 H new ATOM 0 HD11 LEU A 16 34.722 2.269 18.100 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.271 1.592 17.322 1.00 0.00 H new ATOM 0 HD13 LEU A 16 34.872 0.896 16.978 1.00 0.00 H new ATOM 0 HD21 LEU A 16 36.378 3.555 16.757 1.00 0.00 H new ATOM 0 HD22 LEU A 16 36.534 2.178 15.641 1.00 0.00 H new ATOM 0 HD23 LEU A 16 36.123 3.791 15.012 1.00 0.00 H new ATOM 255 N LEU A 17 32.120 2.675 12.137 1.00 0.00 N ATOM 256 CA LEU A 17 31.498 2.209 10.899 1.00 0.00 C ATOM 257 C LEU A 17 32.121 2.902 9.686 1.00 0.00 C ATOM 258 O LEU A 17 32.304 2.286 8.632 1.00 0.00 O ATOM 259 CB LEU A 17 29.991 2.477 10.929 1.00 0.00 C ATOM 260 CG LEU A 17 29.331 1.819 9.716 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.319 0.301 9.900 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.894 2.326 9.581 1.00 0.00 C ATOM 0 H LEU A 17 31.486 3.113 12.805 1.00 0.00 H new ATOM 0 HA LEU A 17 31.670 1.136 10.816 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.559 2.083 11.849 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.802 3.550 10.922 1.00 0.00 H new ATOM 0 HG LEU A 17 29.893 2.071 8.817 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.848 -0.167 9.035 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.342 -0.062 9.997 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.758 0.048 10.799 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.423 1.858 8.717 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.333 2.074 10.481 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.901 3.408 9.449 1.00 0.00 H new ATOM 274 N LEU A 18 32.490 4.176 9.848 1.00 0.00 N ATOM 275 CA LEU A 18 33.200 4.874 8.778 1.00 0.00 C ATOM 276 C LEU A 18 34.525 4.183 8.456 1.00 0.00 C ATOM 277 O LEU A 18 34.942 4.134 7.298 1.00 0.00 O ATOM 278 CB LEU A 18 33.465 6.333 9.160 1.00 0.00 C ATOM 279 CG LEU A 18 33.939 7.103 7.927 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.766 7.306 6.967 1.00 0.00 C ATOM 281 CD2 LEU A 18 34.485 8.466 8.358 1.00 0.00 C ATOM 0 H LEU A 18 32.314 4.731 10.686 1.00 0.00 H new ATOM 0 HA LEU A 18 32.564 4.847 7.893 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.558 6.787 9.559 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.219 6.384 9.946 1.00 0.00 H new ATOM 0 HG LEU A 18 34.724 6.537 7.425 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.105 7.855 6.089 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.375 6.336 6.660 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.980 7.872 7.467 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.823 9.016 7.480 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.699 9.031 8.860 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.322 8.323 9.042 1.00 0.00 H new ATOM 293 N LEU A 19 35.176 3.622 9.479 1.00 0.00 N ATOM 294 CA LEU A 19 36.389 2.837 9.233 1.00 0.00 C ATOM 295 C LEU A 19 36.095 1.648 8.317 1.00 0.00 C ATOM 296 O LEU A 19 36.937 1.251 7.509 1.00 0.00 O ATOM 297 CB LEU A 19 37.006 2.333 10.544 1.00 0.00 C ATOM 298 CG LEU A 19 37.221 3.499 11.513 1.00 0.00 C ATOM 299 CD1 LEU A 19 37.760 2.962 12.840 1.00 0.00 C ATOM 300 CD2 LEU A 19 38.233 4.484 10.923 1.00 0.00 C ATOM 0 H LEU A 19 34.895 3.692 10.457 1.00 0.00 H new ATOM 0 HA LEU A 19 37.104 3.497 8.743 1.00 0.00 H new ATOM 0 HB2 LEU A 19 36.352 1.589 10.999 1.00 0.00 H new ATOM 0 HB3 LEU A 19 37.957 1.840 10.341 1.00 0.00 H new ATOM 0 HG LEU A 19 36.272 4.009 11.677 1.00 0.00 H new ATOM 0 HD11 LEU A 19 37.914 3.790 13.532 1.00 0.00 H new ATOM 0 HD12 LEU A 19 37.043 2.261 13.267 1.00 0.00 H new ATOM 0 HD13 LEU A 19 38.708 2.452 12.668 1.00 0.00 H new ATOM 0 HD21 LEU A 19 38.382 5.312 11.617 1.00 0.00 H new ATOM 0 HD22 LEU A 19 39.182 3.975 10.757 1.00 0.00 H new ATOM 0 HD23 LEU A 19 37.856 4.868 9.975 1.00 0.00 H new ATOM 312 N ALA A 20 34.882 1.100 8.414 1.00 0.00 N ATOM 313 CA ALA A 20 34.471 0.042 7.495 1.00 0.00 C ATOM 314 C ALA A 20 34.489 0.543 6.054 1.00 0.00 C ATOM 315 O ALA A 20 34.892 -0.178 5.135 1.00 0.00 O ATOM 316 CB ALA A 20 33.065 -0.443 7.855 1.00 0.00 C ATOM 0 H ALA A 20 34.181 1.366 9.106 1.00 0.00 H new ATOM 0 HA ALA A 20 35.175 -0.786 7.585 1.00 0.00 H new ATOM 0 HB1 ALA A 20 32.765 -1.232 7.166 1.00 0.00 H new ATOM 0 HB2 ALA A 20 33.064 -0.831 8.874 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.364 0.388 7.783 1.00 0.00 H new ATOM 322 N CYS A 21 34.086 1.798 5.857 1.00 0.00 N ATOM 323 CA CYS A 21 34.157 2.392 4.523 1.00 0.00 C ATOM 324 C CYS A 21 35.599 2.413 4.021 1.00 0.00 C ATOM 325 O CYS A 21 35.863 2.189 2.836 1.00 0.00 O ATOM 326 CB CYS A 21 33.598 3.818 4.540 1.00 0.00 C ATOM 327 SG CYS A 21 31.936 3.811 5.256 1.00 0.00 S ATOM 0 H CYS A 21 33.716 2.410 6.584 1.00 0.00 H new ATOM 0 HA CYS A 21 33.556 1.782 3.849 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.252 4.469 5.120 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.567 4.219 3.527 1.00 0.00 H new ATOM 0 HG CYS A 21 31.383 4.974 5.080 1.00 0.00 H new ATOM 333 N ILE A 22 36.541 2.684 4.926 1.00 0.00 N ATOM 334 CA ILE A 22 37.953 2.636 4.554 1.00 0.00 C ATOM 335 C ILE A 22 38.340 1.237 4.069 1.00 0.00 C ATOM 336 O ILE A 22 39.197 1.096 3.194 1.00 0.00 O ATOM 337 CB ILE A 22 38.835 3.055 5.738 1.00 0.00 C ATOM 338 CG1 ILE A 22 38.427 4.458 6.207 1.00 0.00 C ATOM 339 CG2 ILE A 22 40.306 3.089 5.308 1.00 0.00 C ATOM 340 CD1 ILE A 22 39.217 4.882 7.456 1.00 0.00 C ATOM 0 H ILE A 22 36.358 2.933 5.898 1.00 0.00 H new ATOM 0 HA ILE A 22 38.113 3.338 3.736 1.00 0.00 H new ATOM 0 HB ILE A 22 38.706 2.336 6.547 1.00 0.00 H new ATOM 0 HG12 ILE A 22 38.598 5.176 5.405 1.00 0.00 H new ATOM 0 HG13 ILE A 22 37.359 4.474 6.427 1.00 0.00 H new ATOM 0 HG21 ILE A 22 40.926 3.387 6.154 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.609 2.099 4.968 1.00 0.00 H new ATOM 0 HG23 ILE A 22 40.431 3.805 4.496 1.00 0.00 H new ATOM 0 HD11 ILE A 22 38.904 5.880 7.763 1.00 0.00 H new ATOM 0 HD12 ILE A 22 39.025 4.177 8.265 1.00 0.00 H new ATOM 0 HD13 ILE A 22 40.283 4.890 7.227 1.00 0.00 H new ATOM 352 N PHE A 23 37.720 0.197 4.634 1.00 0.00 N ATOM 353 CA PHE A 23 37.990 -1.153 4.142 1.00 0.00 C ATOM 354 C PHE A 23 37.622 -1.278 2.665 1.00 0.00 C ATOM 355 O PHE A 23 38.321 -1.949 1.900 1.00 0.00 O ATOM 356 CB PHE A 23 37.206 -2.188 4.951 1.00 0.00 C ATOM 357 CG PHE A 23 37.595 -3.612 4.633 1.00 0.00 C ATOM 358 CD1 PHE A 23 38.691 -4.200 5.277 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.860 -4.347 3.693 1.00 0.00 C ATOM 360 CE1 PHE A 23 39.052 -5.520 4.982 1.00 0.00 C ATOM 361 CE2 PHE A 23 37.222 -5.667 3.398 1.00 0.00 C ATOM 362 CZ PHE A 23 38.317 -6.254 4.043 1.00 0.00 C ATOM 0 H PHE A 23 37.053 0.259 5.403 1.00 0.00 H new ATOM 0 HA PHE A 23 39.057 -1.341 4.258 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.364 -2.004 6.014 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.141 -2.058 4.760 1.00 0.00 H new ATOM 0 HD1 PHE A 23 39.258 -3.635 6.002 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.014 -3.895 3.196 1.00 0.00 H new ATOM 0 HE1 PHE A 23 39.898 -5.972 5.479 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.656 -6.233 2.672 1.00 0.00 H new ATOM 0 HZ PHE A 23 38.595 -7.273 3.816 1.00 0.00 H new ATOM 372 N LEU A 24 36.535 -0.616 2.256 1.00 0.00 N ATOM 373 CA LEU A 24 36.142 -0.653 0.848 1.00 0.00 C ATOM 374 C LEU A 24 37.185 -0.043 -0.090 1.00 0.00 C ATOM 375 O LEU A 24 37.434 -0.597 -1.165 1.00 0.00 O ATOM 376 CB LEU A 24 34.797 0.052 0.644 1.00 0.00 C ATOM 377 CG LEU A 24 33.652 -0.879 1.052 1.00 0.00 C ATOM 378 CD1 LEU A 24 33.621 -1.032 2.575 1.00 0.00 C ATOM 379 CD2 LEU A 24 32.324 -0.288 0.569 1.00 0.00 C ATOM 0 H LEU A 24 35.928 -0.063 2.862 1.00 0.00 H new ATOM 0 HA LEU A 24 36.055 -1.708 0.590 1.00 0.00 H new ATOM 0 HB2 LEU A 24 34.762 0.966 1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 24 34.685 0.344 -0.400 1.00 0.00 H new ATOM 0 HG LEU A 24 33.805 -1.859 0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 24 32.804 -1.696 2.857 1.00 0.00 H new ATOM 0 HD12 LEU A 24 34.566 -1.454 2.918 1.00 0.00 H new ATOM 0 HD13 LEU A 24 33.471 -0.056 3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 24 31.506 -0.948 0.857 1.00 0.00 H new ATOM 0 HD22 LEU A 24 32.176 0.693 1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 24 32.344 -0.188 -0.516 1.00 0.00 H new ATOM 391 N ILE A 25 37.818 1.072 0.302 1.00 0.00 N ATOM 392 CA ILE A 25 38.918 1.593 -0.518 1.00 0.00 C ATOM 393 C ILE A 25 40.077 0.596 -0.603 1.00 0.00 C ATOM 394 O ILE A 25 40.791 0.553 -1.608 1.00 0.00 O ATOM 395 CB ILE A 25 39.394 2.988 -0.089 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.083 2.961 1.281 1.00 0.00 C ATOM 397 CG2 ILE A 25 38.191 3.933 -0.036 1.00 0.00 C ATOM 398 CD1 ILE A 25 41.087 4.112 1.379 1.00 0.00 C ATOM 0 H ILE A 25 37.601 1.609 1.142 1.00 0.00 H new ATOM 0 HA ILE A 25 38.511 1.718 -1.521 1.00 0.00 H new ATOM 0 HB ILE A 25 40.123 3.336 -0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.340 3.046 2.074 1.00 0.00 H new ATOM 0 HG13 ILE A 25 40.593 2.008 1.423 1.00 0.00 H new ATOM 0 HG21 ILE A 25 38.522 4.926 0.268 1.00 0.00 H new ATOM 0 HG22 ILE A 25 37.730 3.990 -1.022 1.00 0.00 H new ATOM 0 HG23 ILE A 25 37.464 3.556 0.684 1.00 0.00 H new ATOM 0 HD11 ILE A 25 41.574 4.088 2.354 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.838 4.007 0.596 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.565 5.061 1.257 1.00 0.00 H new ATOM 410 N ALA A 26 40.253 -0.228 0.433 1.00 0.00 N ATOM 411 CA ALA A 26 41.295 -1.248 0.397 1.00 0.00 C ATOM 412 C ALA A 26 41.068 -2.249 -0.734 1.00 0.00 C ATOM 413 O ALA A 26 42.001 -2.561 -1.480 1.00 0.00 O ATOM 414 CB ALA A 26 41.339 -1.993 1.732 1.00 0.00 C ATOM 0 H ALA A 26 39.698 -0.208 1.289 1.00 0.00 H new ATOM 0 HA ALA A 26 42.245 -0.744 0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.119 -2.753 1.699 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.553 -1.288 2.535 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.376 -2.469 1.915 1.00 0.00 H new ATOM 420 N ILE A 27 39.836 -2.752 -0.876 1.00 0.00 N ATOM 421 CA ILE A 27 39.557 -3.677 -1.974 1.00 0.00 C ATOM 422 C ILE A 27 39.806 -3.022 -3.333 1.00 0.00 C ATOM 423 O ILE A 27 40.203 -3.701 -4.285 1.00 0.00 O ATOM 424 CB ILE A 27 38.150 -4.286 -1.883 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.025 -5.388 -2.939 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.055 -3.235 -2.092 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.795 -6.247 -2.643 1.00 0.00 C ATOM 0 H ILE A 27 39.044 -2.543 -0.268 1.00 0.00 H new ATOM 0 HA ILE A 27 40.258 -4.505 -1.876 1.00 0.00 H new ATOM 0 HB ILE A 27 38.015 -4.696 -0.882 1.00 0.00 H new ATOM 0 HG12 ILE A 27 37.942 -4.946 -3.932 1.00 0.00 H new ATOM 0 HG13 ILE A 27 38.922 -6.008 -2.940 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.076 -3.710 -2.019 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.141 -2.463 -1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.167 -2.784 -3.078 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.709 -7.030 -3.396 1.00 0.00 H new ATOM 0 HD12 ILE A 27 36.897 -6.701 -1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.902 -5.623 -2.664 1.00 0.00 H new ATOM 439 N LEU A 28 39.611 -1.702 -3.427 1.00 0.00 N ATOM 440 CA LEU A 28 39.996 -0.990 -4.649 1.00 0.00 C ATOM 441 C LEU A 28 41.496 -1.143 -4.917 1.00 0.00 C ATOM 442 O LEU A 28 41.929 -1.252 -6.065 1.00 0.00 O ATOM 443 CB LEU A 28 39.639 0.495 -4.541 1.00 0.00 C ATOM 444 CG LEU A 28 39.857 1.171 -5.896 1.00 0.00 C ATOM 445 CD1 LEU A 28 38.745 0.753 -6.860 1.00 0.00 C ATOM 446 CD2 LEU A 28 39.831 2.690 -5.717 1.00 0.00 C ATOM 0 H LEU A 28 39.202 -1.120 -2.696 1.00 0.00 H new ATOM 0 HA LEU A 28 39.444 -1.428 -5.481 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.601 0.609 -4.228 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.255 0.974 -3.780 1.00 0.00 H new ATOM 0 HG LEU A 28 40.822 0.868 -6.302 1.00 0.00 H new ATOM 0 HD11 LEU A 28 38.900 1.235 -7.825 1.00 0.00 H new ATOM 0 HD12 LEU A 28 38.762 -0.329 -6.988 1.00 0.00 H new ATOM 0 HD13 LEU A 28 37.779 1.056 -6.455 1.00 0.00 H new ATOM 0 HD21 LEU A 28 39.986 3.173 -6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 28 38.865 2.992 -5.311 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.623 2.989 -5.030 1.00 0.00 H new ATOM 458 N ALA A 29 42.287 -1.208 -3.846 1.00 0.00 N ATOM 459 CA ALA A 29 43.705 -1.527 -3.984 1.00 0.00 C ATOM 460 C ALA A 29 43.891 -2.908 -4.612 1.00 0.00 C ATOM 461 O ALA A 29 44.806 -3.124 -5.410 1.00 0.00 O ATOM 462 CB ALA A 29 44.381 -1.495 -2.613 1.00 0.00 C ATOM 0 H ALA A 29 41.975 -1.047 -2.888 1.00 0.00 H new ATOM 0 HA ALA A 29 44.162 -0.782 -4.635 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.439 -1.734 -2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.277 -0.501 -2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.910 -2.228 -1.958 1.00 0.00 H new ATOM 468 N ALA A 30 42.997 -3.838 -4.275 1.00 0.00 N ATOM 469 CA ALA A 30 43.039 -5.163 -4.885 1.00 0.00 C ATOM 470 C ALA A 30 42.879 -5.064 -6.401 1.00 0.00 C ATOM 471 O ALA A 30 43.523 -5.801 -7.151 1.00 0.00 O ATOM 472 CB ALA A 30 41.924 -6.038 -4.311 1.00 0.00 C ATOM 0 H ALA A 30 42.249 -3.701 -3.596 1.00 0.00 H new ATOM 0 HA ALA A 30 44.007 -5.612 -4.662 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.963 -7.025 -4.772 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.056 -6.135 -3.233 1.00 0.00 H new ATOM 0 HB3 ALA A 30 40.958 -5.578 -4.518 1.00 0.00 H new ATOM 478 N SER A 31 42.045 -4.129 -6.856 1.00 0.00 N ATOM 479 CA SER A 31 41.928 -3.883 -8.292 1.00 0.00 C ATOM 480 C SER A 31 43.279 -3.481 -8.883 1.00 0.00 C ATOM 481 O SER A 31 43.634 -3.894 -9.991 1.00 0.00 O ATOM 482 CB SER A 31 40.907 -2.775 -8.556 1.00 0.00 C ATOM 483 OG SER A 31 39.702 -3.077 -7.865 1.00 0.00 O ATOM 0 H SER A 31 41.454 -3.542 -6.267 1.00 0.00 H new ATOM 0 HA SER A 31 41.594 -4.805 -8.768 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.300 -1.814 -8.223 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.715 -2.688 -9.625 1.00 0.00 H new ATOM 0 HG SER A 31 39.044 -2.369 -8.029 1.00 0.00 H new ATOM 489 N ALA A 32 44.063 -2.718 -8.121 1.00 0.00 N ATOM 490 CA ALA A 32 45.413 -2.379 -8.561 1.00 0.00 C ATOM 491 C ALA A 32 46.248 -3.644 -8.749 1.00 0.00 C ATOM 492 O ALA A 32 47.042 -3.742 -9.688 1.00 0.00 O ATOM 493 CB ALA A 32 46.088 -1.474 -7.527 1.00 0.00 C ATOM 0 H ALA A 32 43.794 -2.331 -7.216 1.00 0.00 H new ATOM 0 HA ALA A 32 45.343 -1.855 -9.514 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.095 -1.226 -7.863 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.508 -0.558 -7.411 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.142 -1.993 -6.570 1.00 0.00 H new ATOM 499 N LEU A 33 46.055 -4.623 -7.863 1.00 0.00 N ATOM 500 CA LEU A 33 46.765 -5.891 -8.005 1.00 0.00 C ATOM 501 C LEU A 33 46.434 -6.558 -9.337 1.00 0.00 C ATOM 502 O LEU A 33 47.295 -7.193 -9.947 1.00 0.00 O ATOM 503 CB LEU A 33 46.404 -6.835 -6.856 1.00 0.00 C ATOM 504 CG LEU A 33 47.314 -8.064 -6.906 1.00 0.00 C ATOM 505 CD1 LEU A 33 48.723 -7.673 -6.457 1.00 0.00 C ATOM 506 CD2 LEU A 33 46.762 -9.143 -5.971 1.00 0.00 C ATOM 0 H LEU A 33 45.429 -4.565 -7.060 1.00 0.00 H new ATOM 0 HA LEU A 33 47.834 -5.680 -7.977 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.517 -6.323 -5.900 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.360 -7.138 -6.934 1.00 0.00 H new ATOM 0 HG LEU A 33 47.351 -8.449 -7.925 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.372 -8.548 -6.492 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.116 -6.903 -7.121 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.687 -7.289 -5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 33 47.409 -10.020 -6.005 1.00 0.00 H new ATOM 0 HD22 LEU A 33 46.726 -8.758 -4.952 1.00 0.00 H new ATOM 0 HD23 LEU A 33 45.757 -9.421 -6.289 1.00 0.00 H new ATOM 518 N TRP A 34 45.194 -6.397 -9.805 1.00 0.00 N ATOM 519 CA TRP A 34 44.843 -6.884 -11.142 1.00 0.00 C ATOM 520 C TRP A 34 45.717 -6.229 -12.214 1.00 0.00 C ATOM 521 O TRP A 34 46.081 -6.861 -13.210 1.00 0.00 O ATOM 522 CB TRP A 34 43.369 -6.604 -11.444 1.00 0.00 C ATOM 523 CG TRP A 34 42.877 -7.279 -12.684 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.784 -8.618 -12.857 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.403 -6.674 -13.923 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.288 -8.873 -14.121 1.00 0.00 N ATOM 527 CE2 TRP A 34 42.036 -7.709 -14.817 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.258 -5.343 -14.353 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.543 -7.430 -16.095 1.00 0.00 C ATOM 530 CZ3 TRP A 34 41.762 -5.060 -15.634 1.00 0.00 C ATOM 531 CH2 TRP A 34 41.406 -6.099 -16.505 1.00 0.00 C ATOM 0 H TRP A 34 44.434 -5.946 -9.295 1.00 0.00 H new ATOM 0 HA TRP A 34 45.017 -7.960 -11.158 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.764 -6.930 -10.598 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.224 -5.528 -11.543 1.00 0.00 H new ATOM 0 HD1 TRP A 34 43.054 -9.366 -12.126 1.00 0.00 H new ATOM 0 HE1 TRP A 34 42.128 -9.809 -14.494 1.00 0.00 H new ATOM 0 HE3 TRP A 34 42.530 -4.533 -13.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.270 -8.235 -16.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 41.653 -4.034 -15.952 1.00 0.00 H new ATOM 0 HH2 TRP A 34 41.027 -5.873 -17.491 1.00 0.00 H new ATOM 542 N ALA A 35 46.112 -4.979 -11.975 1.00 0.00 N ATOM 543 CA ALA A 35 47.077 -4.325 -12.855 1.00 0.00 C ATOM 544 C ALA A 35 48.396 -5.096 -12.866 1.00 0.00 C ATOM 545 O ALA A 35 49.048 -5.218 -13.902 1.00 0.00 O ATOM 546 CB ALA A 35 47.324 -2.891 -12.385 1.00 0.00 C ATOM 0 H ALA A 35 45.786 -4.409 -11.195 1.00 0.00 H new ATOM 0 HA ALA A 35 46.669 -4.309 -13.866 1.00 0.00 H new ATOM 0 HB1 ALA A 35 48.045 -2.410 -13.047 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.387 -2.335 -12.405 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.717 -2.904 -11.368 1.00 0.00 H new ATOM 552 N ALA A 36 48.782 -5.613 -11.700 1.00 0.00 N ATOM 553 CA ALA A 36 49.935 -6.504 -11.608 1.00 0.00 C ATOM 554 C ALA A 36 49.735 -7.778 -12.432 1.00 0.00 C ATOM 555 O ALA A 36 50.697 -8.342 -12.952 1.00 0.00 O ATOM 556 CB ALA A 36 50.182 -6.879 -10.146 1.00 0.00 C ATOM 0 H ALA A 36 48.315 -5.431 -10.811 1.00 0.00 H new ATOM 0 HA ALA A 36 50.797 -5.973 -12.011 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.043 -7.544 -10.081 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.376 -5.976 -9.567 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.303 -7.384 -9.746 1.00 0.00 H new ATOM 562 N ALA A 37 48.492 -8.249 -12.512 1.00 0.00 N ATOM 563 CA ALA A 37 48.170 -9.415 -13.336 1.00 0.00 C ATOM 564 C ALA A 37 48.507 -9.191 -14.810 1.00 0.00 C ATOM 565 O ALA A 37 48.840 -10.134 -15.525 1.00 0.00 O ATOM 566 CB ALA A 37 46.683 -9.745 -13.202 1.00 0.00 C ATOM 0 H ALA A 37 47.695 -7.845 -12.020 1.00 0.00 H new ATOM 0 HA ALA A 37 48.778 -10.246 -12.978 1.00 0.00 H new ATOM 0 HB1 ALA A 37 46.446 -10.614 -13.817 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.451 -9.964 -12.160 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.090 -8.893 -13.534 1.00 0.00 H new ATOM 572 N TRP A 38 48.404 -7.944 -15.264 1.00 0.00 N ATOM 573 CA TRP A 38 48.779 -7.604 -16.638 1.00 0.00 C ATOM 574 C TRP A 38 50.229 -7.986 -16.962 1.00 0.00 C ATOM 575 O TRP A 38 50.565 -8.217 -18.122 1.00 0.00 O ATOM 576 CB TRP A 38 48.594 -6.103 -16.865 1.00 0.00 C ATOM 577 CG TRP A 38 48.873 -5.676 -18.270 1.00 0.00 C ATOM 578 CD1 TRP A 38 47.963 -5.647 -19.270 1.00 0.00 C ATOM 579 CD2 TRP A 38 50.131 -5.217 -18.850 1.00 0.00 C ATOM 580 NE1 TRP A 38 48.578 -5.200 -20.425 1.00 0.00 N ATOM 581 CE2 TRP A 38 49.914 -4.922 -20.218 1.00 0.00 C ATOM 582 CE3 TRP A 38 51.422 -5.030 -18.328 1.00 0.00 C ATOM 583 CZ2 TRP A 38 50.946 -4.459 -21.038 1.00 0.00 C ATOM 584 CZ3 TRP A 38 52.461 -4.564 -19.148 1.00 0.00 C ATOM 585 CH2 TRP A 38 52.224 -4.278 -20.500 1.00 0.00 C ATOM 0 H TRP A 38 48.068 -7.158 -14.708 1.00 0.00 H new ATOM 0 HA TRP A 38 48.129 -8.176 -17.300 1.00 0.00 H new ATOM 0 HB2 TRP A 38 47.572 -5.827 -16.606 1.00 0.00 H new ATOM 0 HB3 TRP A 38 49.253 -5.557 -16.190 1.00 0.00 H new ATOM 0 HD1 TRP A 38 46.924 -5.928 -19.181 1.00 0.00 H new ATOM 0 HE1 TRP A 38 48.102 -5.089 -21.321 1.00 0.00 H new ATOM 0 HE3 TRP A 38 51.616 -5.247 -17.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 50.758 -4.243 -22.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 53.449 -4.425 -18.735 1.00 0.00 H new ATOM 0 HH2 TRP A 38 53.028 -3.918 -21.125 1.00 0.00 H new ATOM 596 N HIS A 39 51.081 -8.053 -15.942 1.00 0.00 N ATOM 597 CA HIS A 39 52.488 -8.402 -16.139 1.00 0.00 C ATOM 598 C HIS A 39 52.665 -9.761 -16.825 1.00 0.00 C ATOM 599 O HIS A 39 53.692 -10.004 -17.458 1.00 0.00 O ATOM 600 CB HIS A 39 53.204 -8.422 -14.787 1.00 0.00 C ATOM 601 CG HIS A 39 54.675 -8.716 -14.891 1.00 0.00 C ATOM 602 ND1 HIS A 39 55.182 -9.999 -14.765 1.00 0.00 N ATOM 603 CD2 HIS A 39 55.763 -7.905 -15.112 1.00 0.00 C ATOM 604 CE1 HIS A 39 56.517 -9.925 -14.907 1.00 0.00 C ATOM 605 NE2 HIS A 39 56.924 -8.672 -15.121 1.00 0.00 N ATOM 0 H HIS A 39 50.824 -7.871 -14.972 1.00 0.00 H new ATOM 0 HA HIS A 39 52.921 -7.645 -16.793 1.00 0.00 H new ATOM 0 HB2 HIS A 39 53.068 -7.457 -14.299 1.00 0.00 H new ATOM 0 HB3 HIS A 39 52.736 -9.171 -14.148 1.00 0.00 H new ATOM 0 HD2 HIS A 39 55.723 -6.835 -15.257 1.00 0.00 H new ATOM 0 HE1 HIS A 39 57.180 -10.776 -14.854 1.00 0.00 H new ATOM 0 HE2 HIS A 39 57.881 -8.347 -15.261 1.00 0.00 H new ATOM 613 N GLY A 40 51.677 -10.644 -16.701 1.00 0.00 N ATOM 614 CA GLY A 40 51.798 -11.996 -17.240 1.00 0.00 C ATOM 615 C GLY A 40 52.130 -12.005 -18.733 1.00 0.00 C ATOM 616 O GLY A 40 52.725 -12.965 -19.227 1.00 0.00 O ATOM 0 H GLY A 40 50.790 -10.450 -16.236 1.00 0.00 H new ATOM 0 HA2 GLY A 40 52.575 -12.532 -16.695 1.00 0.00 H new ATOM 0 HA3 GLY A 40 50.864 -12.534 -17.076 1.00 0.00 H new ATOM 620 N GLN A 41 51.756 -10.949 -19.452 1.00 0.00 N ATOM 621 CA GLN A 41 52.023 -10.880 -20.885 1.00 0.00 C ATOM 622 C GLN A 41 53.516 -11.040 -21.165 1.00 0.00 C ATOM 623 O GLN A 41 54.355 -10.578 -20.392 1.00 0.00 O ATOM 624 CB GLN A 41 51.539 -9.538 -21.444 1.00 0.00 C ATOM 625 CG GLN A 41 50.045 -9.347 -21.156 1.00 0.00 C ATOM 626 CD GLN A 41 49.223 -10.469 -21.787 1.00 0.00 C ATOM 627 OE1 GLN A 41 49.396 -10.779 -22.965 1.00 0.00 O ATOM 628 NE2 GLN A 41 48.333 -11.098 -21.068 1.00 0.00 N ATOM 0 H GLN A 41 51.272 -10.137 -19.070 1.00 0.00 H new ATOM 0 HA GLN A 41 51.485 -11.693 -21.372 1.00 0.00 H new ATOM 0 HB2 GLN A 41 52.109 -8.724 -20.997 1.00 0.00 H new ATOM 0 HB3 GLN A 41 51.717 -9.499 -22.519 1.00 0.00 H new ATOM 0 HG2 GLN A 41 49.877 -9.329 -20.079 1.00 0.00 H new ATOM 0 HG3 GLN A 41 49.715 -8.384 -21.547 1.00 0.00 H new ATOM 0 HE21 GLN A 41 48.191 -10.840 -20.092 1.00 0.00 H new ATOM 0 HE22 GLN A 41 47.780 -11.848 -21.483 1.00 0.00 H new ATOM 637 N LYS A 42 53.837 -11.696 -22.276 1.00 0.00 N ATOM 638 CA LYS A 42 55.231 -11.911 -22.653 1.00 0.00 C ATOM 639 C LYS A 42 55.972 -10.574 -22.753 1.00 0.00 C ATOM 640 O LYS A 42 55.366 -9.576 -23.148 1.00 0.00 O ATOM 641 CB LYS A 42 55.303 -12.636 -23.999 1.00 0.00 C ATOM 642 CG LYS A 42 55.126 -14.141 -23.786 1.00 0.00 C ATOM 643 CD LYS A 42 55.779 -14.905 -24.941 1.00 0.00 C ATOM 644 CE LYS A 42 56.157 -16.313 -24.477 1.00 0.00 C ATOM 645 NZ LYS A 42 57.391 -16.249 -23.645 1.00 0.00 N ATOM 0 H LYS A 42 53.156 -12.086 -22.928 1.00 0.00 H new ATOM 0 HA LYS A 42 55.705 -12.522 -21.885 1.00 0.00 H new ATOM 0 HB2 LYS A 42 54.528 -12.260 -24.667 1.00 0.00 H new ATOM 0 HB3 LYS A 42 56.261 -12.437 -24.479 1.00 0.00 H new ATOM 0 HG2 LYS A 42 55.576 -14.440 -22.839 1.00 0.00 H new ATOM 0 HG3 LYS A 42 54.066 -14.388 -23.727 1.00 0.00 H new ATOM 0 HD2 LYS A 42 55.093 -14.962 -25.786 1.00 0.00 H new ATOM 0 HD3 LYS A 42 56.667 -14.374 -25.286 1.00 0.00 H new ATOM 0 HE2 LYS A 42 55.340 -16.749 -23.902 1.00 0.00 H new ATOM 0 HE3 LYS A 42 56.320 -16.960 -25.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 57.809 -17.198 -23.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 58.075 -15.603 -24.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 57.151 -15.901 -22.695 1.00 0.00 H new ATOM 659 N PRO A 43 57.246 -10.514 -22.415 1.00 0.00 N ATOM 660 CA PRO A 43 58.006 -9.228 -22.481 1.00 0.00 C ATOM 661 C PRO A 43 57.953 -8.614 -23.877 1.00 0.00 C ATOM 662 O PRO A 43 57.943 -9.330 -24.879 1.00 0.00 O ATOM 663 CB PRO A 43 59.443 -9.599 -22.088 1.00 0.00 C ATOM 664 CG PRO A 43 59.533 -11.079 -22.234 1.00 0.00 C ATOM 665 CD PRO A 43 58.127 -11.618 -21.987 1.00 0.00 C ATOM 0 HA PRO A 43 57.582 -8.474 -21.818 1.00 0.00 H new ATOM 0 HB2 PRO A 43 60.166 -9.098 -22.731 1.00 0.00 H new ATOM 0 HB3 PRO A 43 59.660 -9.293 -21.065 1.00 0.00 H new ATOM 0 HG2 PRO A 43 59.885 -11.351 -23.229 1.00 0.00 H new ATOM 0 HG3 PRO A 43 60.242 -11.498 -21.520 1.00 0.00 H new ATOM 0 HD2 PRO A 43 57.940 -12.525 -22.562 1.00 0.00 H new ATOM 0 HD3 PRO A 43 57.973 -11.868 -20.937 1.00 0.00 H new ATOM 673 N GLY A 44 57.919 -7.287 -23.937 1.00 0.00 N ATOM 674 CA GLY A 44 57.846 -6.593 -25.217 1.00 0.00 C ATOM 675 C GLY A 44 58.999 -6.997 -26.128 1.00 0.00 C ATOM 676 O GLY A 44 60.117 -7.231 -25.666 1.00 0.00 O ATOM 0 H GLY A 44 57.941 -6.675 -23.121 1.00 0.00 H new ATOM 0 HA2 GLY A 44 56.897 -6.820 -25.704 1.00 0.00 H new ATOM 0 HA3 GLY A 44 57.869 -5.516 -25.052 1.00 0.00 H new ATOM 680 N THR A 45 58.721 -7.076 -27.425 1.00 0.00 N ATOM 681 CA THR A 45 59.743 -7.443 -28.398 1.00 0.00 C ATOM 682 C THR A 45 60.929 -6.487 -28.319 1.00 0.00 C ATOM 683 O THR A 45 60.758 -5.293 -28.070 1.00 0.00 O ATOM 684 CB THR A 45 59.154 -7.415 -29.810 1.00 0.00 C ATOM 685 OG1 THR A 45 57.989 -8.226 -29.852 1.00 0.00 O ATOM 686 CG2 THR A 45 60.185 -7.948 -30.808 1.00 0.00 C ATOM 0 H THR A 45 57.801 -6.892 -27.825 1.00 0.00 H new ATOM 0 HA THR A 45 60.090 -8.451 -28.169 1.00 0.00 H new ATOM 0 HB THR A 45 58.894 -6.390 -30.074 1.00 0.00 H new ATOM 0 HG1 THR A 45 57.610 -8.207 -30.756 1.00 0.00 H new ATOM 0 HG21 THR A 45 59.763 -7.927 -31.813 1.00 0.00 H new ATOM 0 HG22 THR A 45 61.078 -7.324 -30.776 1.00 0.00 H new ATOM 0 HG23 THR A 45 60.449 -8.973 -30.546 1.00 0.00 H new ATOM 694 N HIS A 46 62.128 -7.019 -28.532 1.00 0.00 N ATOM 695 CA HIS A 46 63.338 -6.202 -28.495 1.00 0.00 C ATOM 696 C HIS A 46 64.256 -6.559 -29.659 1.00 0.00 C ATOM 697 O HIS A 46 64.843 -7.628 -29.618 1.00 0.00 O ATOM 698 CB HIS A 46 64.077 -6.422 -27.175 1.00 0.00 C ATOM 699 CG HIS A 46 65.263 -5.514 -26.996 1.00 0.00 C ATOM 700 ND1 HIS A 46 66.544 -5.890 -27.369 1.00 0.00 N ATOM 701 CD2 HIS A 46 65.379 -4.244 -26.487 1.00 0.00 C ATOM 702 CE1 HIS A 46 67.367 -4.867 -27.082 1.00 0.00 C ATOM 703 NE2 HIS A 46 66.710 -3.837 -26.543 1.00 0.00 N ATOM 704 OXT HIS A 46 64.360 -5.759 -30.573 1.00 0.00 O ATOM 0 H HIS A 46 62.289 -8.006 -28.731 1.00 0.00 H new ATOM 0 HA HIS A 46 63.051 -5.154 -28.579 1.00 0.00 H new ATOM 0 HB2 HIS A 46 63.383 -6.268 -26.349 1.00 0.00 H new ATOM 0 HB3 HIS A 46 64.411 -7.458 -27.122 1.00 0.00 H new ATOM 0 HD2 HIS A 46 64.563 -3.651 -26.102 1.00 0.00 H new ATOM 0 HE1 HIS A 46 68.431 -4.877 -27.265 1.00 0.00 H new ATOM 0 HE2 HIS A 46 67.099 -2.945 -26.238 1.00 0.00 H new TER 712 HIS A 46