USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 371 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+ -122:sc= 0.00532 (180deg=-2.08!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00172 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 70:sc= 0.172 USER MOD Single : A 26 LYS NZ :NH3+ -130:sc= -1.18 (180deg=-3.47!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -2.77! C(o=-2.8!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.231 -6.148 -16.726 1.00 0.00 N ATOM 2 CA ARG A 1 15.593 -5.751 -16.269 1.00 0.00 C ATOM 3 C ARG A 1 15.618 -4.249 -16.004 1.00 0.00 C ATOM 4 O ARG A 1 14.938 -3.482 -16.683 1.00 0.00 O ATOM 5 CB ARG A 1 16.615 -6.111 -17.350 1.00 0.00 C ATOM 6 CG ARG A 1 18.027 -5.821 -16.837 1.00 0.00 C ATOM 7 CD ARG A 1 19.042 -6.076 -17.953 1.00 0.00 C ATOM 8 NE ARG A 1 18.993 -7.480 -18.375 1.00 0.00 N ATOM 9 CZ ARG A 1 19.992 -8.091 -19.028 1.00 0.00 C ATOM 10 NH1 ARG A 1 21.103 -7.472 -19.348 1.00 0.00 N ATOM 11 NH2 ARG A 1 19.853 -9.346 -19.359 1.00 0.00 N ATOM 0 H1 ARG A 1 13.846 -6.869 -16.083 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.608 -5.315 -16.725 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.288 -6.537 -17.689 1.00 0.00 H new ATOM 0 HA ARG A 1 15.845 -6.280 -15.350 1.00 0.00 H new ATOM 0 HB2 ARG A 1 16.523 -7.164 -17.616 1.00 0.00 H new ATOM 0 HB3 ARG A 1 16.420 -5.535 -18.255 1.00 0.00 H new ATOM 0 HG2 ARG A 1 18.096 -4.787 -16.498 1.00 0.00 H new ATOM 0 HG3 ARG A 1 18.250 -6.454 -15.978 1.00 0.00 H new ATOM 0 HD2 ARG A 1 18.830 -5.426 -18.802 1.00 0.00 H new ATOM 0 HD3 ARG A 1 20.045 -5.829 -17.605 1.00 0.00 H new ATOM 0 HE ARG A 1 18.155 -8.020 -18.160 1.00 0.00 H new ATOM 0 HH11 ARG A 1 21.230 -6.491 -19.100 1.00 0.00 H new ATOM 0 HH12 ARG A 1 21.840 -7.972 -19.845 1.00 0.00 H new ATOM 0 HH21 ARG A 1 18.996 -9.844 -19.121 1.00 0.00 H new ATOM 0 HH22 ARG A 1 20.602 -9.828 -19.856 1.00 0.00 H new ATOM 25 N SER A 2 16.416 -3.845 -15.020 1.00 0.00 N ATOM 26 CA SER A 2 16.532 -2.438 -14.645 1.00 0.00 C ATOM 27 C SER A 2 15.183 -1.877 -14.180 1.00 0.00 C ATOM 28 O SER A 2 14.918 -1.840 -12.978 1.00 0.00 O ATOM 29 CB SER A 2 17.105 -1.629 -15.815 1.00 0.00 C ATOM 30 OG SER A 2 18.445 -2.038 -16.055 1.00 0.00 O ATOM 0 H SER A 2 16.995 -4.475 -14.465 1.00 0.00 H new ATOM 0 HA SER A 2 17.220 -2.356 -13.803 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.500 -1.782 -16.709 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.073 -0.564 -15.586 1.00 0.00 H new ATOM 0 HG SER A 2 18.815 -1.525 -16.803 1.00 0.00 H new ATOM 36 N LEU A 3 14.331 -1.441 -15.111 1.00 0.00 N ATOM 37 CA LEU A 3 13.022 -0.910 -14.746 1.00 0.00 C ATOM 38 C LEU A 3 12.227 -1.944 -13.955 1.00 0.00 C ATOM 39 O LEU A 3 11.561 -1.611 -12.975 1.00 0.00 O ATOM 40 CB LEU A 3 12.250 -0.520 -16.009 1.00 0.00 C ATOM 41 CG LEU A 3 10.938 0.165 -15.621 1.00 0.00 C ATOM 42 CD1 LEU A 3 11.235 1.552 -15.050 1.00 0.00 C ATOM 43 CD2 LEU A 3 10.054 0.307 -16.862 1.00 0.00 C ATOM 0 H LEU A 3 14.524 -1.446 -16.113 1.00 0.00 H new ATOM 0 HA LEU A 3 13.166 -0.028 -14.122 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.853 0.149 -16.623 1.00 0.00 H new ATOM 0 HB3 LEU A 3 12.045 -1.406 -16.610 1.00 0.00 H new ATOM 0 HG LEU A 3 10.423 -0.435 -14.870 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.300 2.040 -14.774 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.868 1.454 -14.168 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.749 2.152 -15.801 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.118 0.795 -16.588 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.571 0.908 -17.610 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.842 -0.680 -17.273 1.00 0.00 H new ATOM 55 N LEU A 4 12.300 -3.199 -14.386 1.00 0.00 N ATOM 56 CA LEU A 4 11.596 -4.275 -13.696 1.00 0.00 C ATOM 57 C LEU A 4 12.119 -4.436 -12.271 1.00 0.00 C ATOM 58 O LEU A 4 11.347 -4.661 -11.339 1.00 0.00 O ATOM 59 CB LEU A 4 11.775 -5.588 -14.461 1.00 0.00 C ATOM 60 CG LEU A 4 10.915 -6.680 -13.821 1.00 0.00 C ATOM 61 CD1 LEU A 4 9.437 -6.399 -14.104 1.00 0.00 C ATOM 62 CD2 LEU A 4 11.295 -8.038 -14.414 1.00 0.00 C ATOM 0 H LEU A 4 12.835 -3.495 -15.203 1.00 0.00 H new ATOM 0 HA LEU A 4 10.537 -4.021 -13.652 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.491 -5.453 -15.505 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.824 -5.885 -14.452 1.00 0.00 H new ATOM 0 HG LEU A 4 11.084 -6.690 -12.744 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.825 -7.177 -13.648 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.164 -5.430 -13.685 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.268 -6.389 -15.181 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.684 -8.817 -13.959 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.125 -8.025 -15.491 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.347 -8.240 -14.215 1.00 0.00 H new ATOM 74 N GLU A 5 13.434 -4.318 -12.109 1.00 0.00 N ATOM 75 CA GLU A 5 14.050 -4.456 -10.793 1.00 0.00 C ATOM 76 C GLU A 5 13.584 -3.357 -9.839 1.00 0.00 C ATOM 77 O GLU A 5 13.429 -3.594 -8.641 1.00 0.00 O ATOM 78 CB GLU A 5 15.574 -4.401 -10.927 1.00 0.00 C ATOM 79 CG GLU A 5 16.058 -5.590 -11.764 1.00 0.00 C ATOM 80 CD GLU A 5 15.719 -6.924 -11.093 1.00 0.00 C ATOM 81 OE1 GLU A 5 15.444 -6.935 -9.902 1.00 0.00 O ATOM 82 OE2 GLU A 5 15.738 -7.925 -11.789 1.00 0.00 O ATOM 0 H GLU A 5 14.090 -4.128 -12.867 1.00 0.00 H new ATOM 0 HA GLU A 5 13.746 -5.418 -10.380 1.00 0.00 H new ATOM 0 HB2 GLU A 5 15.875 -3.465 -11.398 1.00 0.00 H new ATOM 0 HB3 GLU A 5 16.037 -4.425 -9.941 1.00 0.00 H new ATOM 0 HG2 GLU A 5 15.599 -5.552 -12.752 1.00 0.00 H new ATOM 0 HG3 GLU A 5 17.136 -5.519 -11.910 1.00 0.00 H new ATOM 89 N GLY A 6 13.360 -2.158 -10.370 1.00 0.00 N ATOM 90 CA GLY A 6 12.943 -1.033 -9.540 1.00 0.00 C ATOM 91 C GLY A 6 14.136 -0.431 -8.805 1.00 0.00 C ATOM 92 O GLY A 6 14.039 -0.075 -7.632 1.00 0.00 O ATOM 0 H GLY A 6 13.459 -1.942 -11.362 1.00 0.00 H new ATOM 0 HA2 GLY A 6 12.471 -0.272 -10.161 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.195 -1.364 -8.819 1.00 0.00 H new ATOM 96 N GLU A 7 15.260 -0.319 -9.506 1.00 0.00 N ATOM 97 CA GLU A 7 16.474 0.223 -8.908 1.00 0.00 C ATOM 98 C GLU A 7 16.248 1.656 -8.440 1.00 0.00 C ATOM 99 O GLU A 7 15.577 2.441 -9.110 1.00 0.00 O ATOM 100 CB GLU A 7 17.613 0.192 -9.930 1.00 0.00 C ATOM 101 CG GLU A 7 18.921 0.624 -9.262 1.00 0.00 C ATOM 102 CD GLU A 7 19.407 -0.435 -8.273 1.00 0.00 C ATOM 103 OE1 GLU A 7 19.067 -1.596 -8.442 1.00 0.00 O ATOM 104 OE2 GLU A 7 20.123 -0.067 -7.356 1.00 0.00 O ATOM 0 H GLU A 7 15.355 -0.595 -10.483 1.00 0.00 H new ATOM 0 HA GLU A 7 16.739 -0.390 -8.046 1.00 0.00 H new ATOM 0 HB2 GLU A 7 17.718 -0.812 -10.341 1.00 0.00 H new ATOM 0 HB3 GLU A 7 17.384 0.855 -10.764 1.00 0.00 H new ATOM 0 HG2 GLU A 7 19.683 0.793 -10.023 1.00 0.00 H new ATOM 0 HG3 GLU A 7 18.773 1.571 -8.743 1.00 0.00 H new ATOM 111 N ILE A 8 16.813 1.991 -7.282 1.00 0.00 N ATOM 112 CA ILE A 8 16.680 3.336 -6.723 1.00 0.00 C ATOM 113 C ILE A 8 18.039 4.041 -6.710 1.00 0.00 C ATOM 114 O ILE A 8 19.073 3.373 -6.768 1.00 0.00 O ATOM 115 CB ILE A 8 16.110 3.311 -5.297 1.00 0.00 C ATOM 116 CG1 ILE A 8 16.869 2.294 -4.410 1.00 0.00 C ATOM 117 CG2 ILE A 8 14.596 3.052 -5.339 1.00 0.00 C ATOM 118 CD1 ILE A 8 16.412 0.833 -4.586 1.00 0.00 C ATOM 0 H ILE A 8 17.367 1.351 -6.713 1.00 0.00 H new ATOM 0 HA ILE A 8 15.983 3.881 -7.359 1.00 0.00 H new ATOM 0 HB ILE A 8 16.260 4.287 -4.835 1.00 0.00 H new ATOM 0 HG12 ILE A 8 17.934 2.359 -4.634 1.00 0.00 H new ATOM 0 HG13 ILE A 8 16.745 2.578 -3.365 1.00 0.00 H new ATOM 0 HG21 ILE A 8 14.201 3.036 -4.323 1.00 0.00 H new ATOM 0 HG22 ILE A 8 14.107 3.844 -5.906 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.404 2.092 -5.818 1.00 0.00 H new ATOM 0 HD11 ILE A 8 16.995 0.188 -3.929 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.355 0.749 -4.333 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.563 0.527 -5.621 1.00 0.00 H new ATOM 130 N PRO A 9 18.073 5.357 -6.637 1.00 0.00 N ATOM 131 CA PRO A 9 19.370 6.102 -6.627 1.00 0.00 C ATOM 132 C PRO A 9 20.297 5.629 -5.511 1.00 0.00 C ATOM 133 O PRO A 9 20.174 6.060 -4.365 1.00 0.00 O ATOM 134 CB PRO A 9 18.971 7.567 -6.416 1.00 0.00 C ATOM 135 CG PRO A 9 17.547 7.659 -6.844 1.00 0.00 C ATOM 136 CD PRO A 9 16.929 6.291 -6.567 1.00 0.00 C ATOM 0 HA PRO A 9 19.927 5.944 -7.551 1.00 0.00 H new ATOM 0 HB2 PRO A 9 19.086 7.858 -5.372 1.00 0.00 H new ATOM 0 HB3 PRO A 9 19.601 8.234 -7.004 1.00 0.00 H new ATOM 0 HG2 PRO A 9 17.025 8.441 -6.293 1.00 0.00 H new ATOM 0 HG3 PRO A 9 17.474 7.912 -7.902 1.00 0.00 H new ATOM 0 HD2 PRO A 9 16.449 6.261 -5.589 1.00 0.00 H new ATOM 0 HD3 PRO A 9 16.166 6.042 -7.304 1.00 0.00 H new ATOM 144 N PHE A 10 21.226 4.741 -5.853 1.00 0.00 N ATOM 145 CA PHE A 10 22.185 4.235 -4.877 1.00 0.00 C ATOM 146 C PHE A 10 21.461 3.619 -3.675 1.00 0.00 C ATOM 147 O PHE A 10 21.247 4.302 -2.671 1.00 0.00 O ATOM 148 CB PHE A 10 23.096 5.372 -4.407 1.00 0.00 C ATOM 149 CG PHE A 10 23.750 6.127 -5.540 1.00 0.00 C ATOM 150 CD1 PHE A 10 24.805 5.546 -6.251 1.00 0.00 C ATOM 151 CD2 PHE A 10 23.299 7.408 -5.879 1.00 0.00 C ATOM 152 CE1 PHE A 10 25.411 6.245 -7.302 1.00 0.00 C ATOM 153 CE2 PHE A 10 23.905 8.109 -6.929 1.00 0.00 C ATOM 154 CZ PHE A 10 24.961 7.527 -7.641 1.00 0.00 C ATOM 0 H PHE A 10 21.335 4.359 -6.793 1.00 0.00 H new ATOM 0 HA PHE A 10 22.787 3.461 -5.353 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.513 6.069 -3.805 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.871 4.962 -3.759 1.00 0.00 H new ATOM 0 HD1 PHE A 10 25.152 4.558 -5.989 1.00 0.00 H new ATOM 0 HD2 PHE A 10 22.483 7.856 -5.331 1.00 0.00 H new ATOM 0 HE1 PHE A 10 26.225 5.796 -7.851 1.00 0.00 H new ATOM 0 HE2 PHE A 10 23.558 9.098 -7.189 1.00 0.00 H new ATOM 0 HZ PHE A 10 25.428 8.067 -8.451 1.00 0.00 H new ATOM 164 N PRO A 11 21.071 2.361 -3.744 1.00 0.00 N ATOM 165 CA PRO A 11 20.341 1.710 -2.613 1.00 0.00 C ATOM 166 C PRO A 11 21.154 1.747 -1.314 1.00 0.00 C ATOM 167 O PRO A 11 22.386 1.741 -1.368 1.00 0.00 O ATOM 168 CB PRO A 11 20.113 0.265 -3.073 1.00 0.00 C ATOM 169 CG PRO A 11 20.275 0.284 -4.554 1.00 0.00 C ATOM 170 CD PRO A 11 21.254 1.413 -4.863 1.00 0.00 C ATOM 0 HA PRO A 11 19.408 2.228 -2.389 1.00 0.00 H new ATOM 0 HB2 PRO A 11 20.831 -0.412 -2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 11 19.119 -0.083 -2.792 1.00 0.00 H new ATOM 0 HG2 PRO A 11 20.656 -0.671 -4.916 1.00 0.00 H new ATOM 0 HG3 PRO A 11 19.318 0.453 -5.048 1.00 0.00 H new ATOM 0 HD2 PRO A 11 22.280 1.049 -4.914 1.00 0.00 H new ATOM 0 HD3 PRO A 11 21.034 1.881 -5.823 1.00 0.00 H new ATOM 178 N PRO A 12 20.517 1.769 -0.160 1.00 0.00 N ATOM 179 CA PRO A 12 21.259 1.834 1.136 1.00 0.00 C ATOM 180 C PRO A 12 22.304 0.729 1.252 1.00 0.00 C ATOM 181 O PRO A 12 23.501 0.997 1.321 1.00 0.00 O ATOM 182 CB PRO A 12 20.179 1.676 2.211 1.00 0.00 C ATOM 183 CG PRO A 12 18.904 2.075 1.552 1.00 0.00 C ATOM 184 CD PRO A 12 19.058 1.723 0.075 1.00 0.00 C ATOM 0 HA PRO A 12 21.813 2.768 1.232 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.130 0.648 2.571 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.389 2.307 3.075 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.057 1.548 1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.717 3.141 1.680 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.651 0.736 -0.143 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.530 2.434 -0.561 1.00 0.00 H new ATOM 192 N THR A 13 21.845 -0.516 1.247 1.00 0.00 N ATOM 193 CA THR A 13 22.743 -1.660 1.395 1.00 0.00 C ATOM 194 C THR A 13 23.895 -1.625 0.386 1.00 0.00 C ATOM 195 O THR A 13 24.990 -2.107 0.672 1.00 0.00 O ATOM 196 CB THR A 13 21.952 -2.958 1.216 1.00 0.00 C ATOM 197 OG1 THR A 13 20.829 -2.947 2.085 1.00 0.00 O ATOM 198 CG2 THR A 13 22.842 -4.157 1.549 1.00 0.00 C ATOM 0 H THR A 13 20.860 -0.761 1.143 1.00 0.00 H new ATOM 0 HA THR A 13 23.175 -1.611 2.395 1.00 0.00 H new ATOM 0 HB THR A 13 21.616 -3.037 0.182 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.319 -3.776 1.971 1.00 0.00 H new ATOM 0 HG21 THR A 13 22.274 -5.078 1.420 1.00 0.00 H new ATOM 0 HG22 THR A 13 23.705 -4.166 0.883 1.00 0.00 H new ATOM 0 HG23 THR A 13 23.182 -4.082 2.582 1.00 0.00 H new ATOM 206 N SER A 14 23.675 -1.013 -0.772 1.00 0.00 N ATOM 207 CA SER A 14 24.620 -1.128 -1.877 1.00 0.00 C ATOM 208 C SER A 14 25.820 -0.231 -1.619 1.00 0.00 C ATOM 209 O SER A 14 26.965 -0.683 -1.572 1.00 0.00 O ATOM 210 CB SER A 14 23.948 -0.727 -3.190 1.00 0.00 C ATOM 211 OG SER A 14 24.834 -0.991 -4.268 1.00 0.00 O ATOM 0 H SER A 14 22.857 -0.436 -0.970 1.00 0.00 H new ATOM 0 HA SER A 14 24.952 -2.164 -1.953 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.020 -1.283 -3.322 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.686 0.331 -3.170 1.00 0.00 H new ATOM 0 HG SER A 14 24.407 -0.737 -5.112 1.00 0.00 H new ATOM 217 N ILE A 15 25.534 1.043 -1.403 1.00 0.00 N ATOM 218 CA ILE A 15 26.579 1.995 -1.051 1.00 0.00 C ATOM 219 C ILE A 15 27.241 1.582 0.265 1.00 0.00 C ATOM 220 O ILE A 15 28.453 1.722 0.429 1.00 0.00 O ATOM 221 CB ILE A 15 25.990 3.407 -0.945 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.117 4.407 -0.675 1.00 0.00 C ATOM 223 CG2 ILE A 15 24.958 3.478 0.184 1.00 0.00 C ATOM 224 CD1 ILE A 15 26.608 5.830 -0.918 1.00 0.00 C ATOM 0 H ILE A 15 24.597 1.441 -1.464 1.00 0.00 H new ATOM 0 HA ILE A 15 27.339 1.998 -1.832 1.00 0.00 H new ATOM 0 HB ILE A 15 25.494 3.653 -1.884 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.469 4.306 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 15 27.967 4.198 -1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.552 4.488 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.151 2.773 -0.016 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.436 3.223 1.130 1.00 0.00 H new ATOM 0 HD11 ILE A 15 27.411 6.541 -0.726 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.278 5.927 -1.952 1.00 0.00 H new ATOM 0 HD13 ILE A 15 25.772 6.037 -0.249 1.00 0.00 H new ATOM 236 N LEU A 16 26.450 1.030 1.185 1.00 0.00 N ATOM 237 CA LEU A 16 26.994 0.560 2.454 1.00 0.00 C ATOM 238 C LEU A 16 27.970 -0.593 2.229 1.00 0.00 C ATOM 239 O LEU A 16 28.987 -0.693 2.913 1.00 0.00 O ATOM 240 CB LEU A 16 25.858 0.106 3.375 1.00 0.00 C ATOM 241 CG LEU A 16 24.997 1.310 3.761 1.00 0.00 C ATOM 242 CD1 LEU A 16 23.627 0.826 4.238 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.680 2.084 4.893 1.00 0.00 C ATOM 0 H LEU A 16 25.444 0.899 1.076 1.00 0.00 H new ATOM 0 HA LEU A 16 27.531 1.384 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.247 -0.644 2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 16 26.267 -0.363 4.270 1.00 0.00 H new ATOM 0 HG LEU A 16 24.875 1.960 2.894 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.014 1.684 4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.138 0.272 3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 16 23.752 0.177 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.067 2.942 5.169 1.00 0.00 H new ATOM 0 HD22 LEU A 16 25.801 1.432 5.758 1.00 0.00 H new ATOM 0 HD23 LEU A 16 26.658 2.429 4.559 1.00 0.00 H new ATOM 255 N LEU A 17 27.678 -1.448 1.252 1.00 0.00 N ATOM 256 CA LEU A 17 28.508 -2.625 1.007 1.00 0.00 C ATOM 257 C LEU A 17 29.900 -2.197 0.553 1.00 0.00 C ATOM 258 O LEU A 17 30.910 -2.675 1.069 1.00 0.00 O ATOM 259 CB LEU A 17 27.856 -3.506 -0.070 1.00 0.00 C ATOM 260 CG LEU A 17 28.206 -4.994 0.103 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.723 -5.211 0.142 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.582 -5.531 1.395 1.00 0.00 C ATOM 0 H LEU A 17 26.881 -1.350 0.623 1.00 0.00 H new ATOM 0 HA LEU A 17 28.597 -3.196 1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.774 -3.383 -0.031 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.180 -3.171 -1.055 1.00 0.00 H new ATOM 0 HG LEU A 17 27.804 -5.533 -0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.936 -6.273 0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.165 -4.858 -0.790 1.00 0.00 H new ATOM 0 HD13 LEU A 17 30.148 -4.656 0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.834 -6.585 1.510 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.968 -4.970 2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.499 -5.420 1.349 1.00 0.00 H new ATOM 274 N LEU A 18 29.946 -1.270 -0.396 1.00 0.00 N ATOM 275 CA LEU A 18 31.223 -0.775 -0.898 1.00 0.00 C ATOM 276 C LEU A 18 32.009 -0.117 0.230 1.00 0.00 C ATOM 277 O LEU A 18 33.213 -0.336 0.372 1.00 0.00 O ATOM 278 CB LEU A 18 31.001 0.230 -2.031 1.00 0.00 C ATOM 279 CG LEU A 18 30.658 -0.516 -3.321 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.172 -0.878 -3.328 1.00 0.00 C ATOM 281 CD2 LEU A 18 30.968 0.378 -4.524 1.00 0.00 C ATOM 0 H LEU A 18 29.124 -0.849 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 18 31.792 -1.620 -1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.194 0.915 -1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.897 0.834 -2.176 1.00 0.00 H new ATOM 0 HG LEU A 18 31.253 -1.428 -3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.931 -1.409 -4.249 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.949 -1.515 -2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.575 0.032 -3.268 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.724 -0.153 -5.444 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.374 1.290 -4.462 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.027 0.635 -4.523 1.00 0.00 H new ATOM 293 N LEU A 19 31.315 0.664 1.052 1.00 0.00 N ATOM 294 CA LEU A 19 31.959 1.316 2.185 1.00 0.00 C ATOM 295 C LEU A 19 32.578 0.276 3.117 1.00 0.00 C ATOM 296 O LEU A 19 33.699 0.444 3.595 1.00 0.00 O ATOM 297 CB LEU A 19 30.934 2.159 2.948 1.00 0.00 C ATOM 298 CG LEU A 19 31.647 3.056 3.970 1.00 0.00 C ATOM 299 CD1 LEU A 19 30.812 4.317 4.217 1.00 0.00 C ATOM 300 CD2 LEU A 19 31.825 2.298 5.291 1.00 0.00 C ATOM 0 H LEU A 19 30.318 0.859 0.956 1.00 0.00 H new ATOM 0 HA LEU A 19 32.752 1.965 1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.363 2.772 2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.223 1.509 3.457 1.00 0.00 H new ATOM 0 HG LEU A 19 32.625 3.336 3.579 1.00 0.00 H new ATOM 0 HD11 LEU A 19 31.319 4.953 4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 19 30.689 4.861 3.281 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.833 4.035 4.604 1.00 0.00 H new ATOM 0 HD21 LEU A 19 32.331 2.939 6.013 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.848 2.013 5.681 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.422 1.403 5.119 1.00 0.00 H new ATOM 312 N ALA A 20 31.865 -0.824 3.330 1.00 0.00 N ATOM 313 CA ALA A 20 32.334 -1.857 4.248 1.00 0.00 C ATOM 314 C ALA A 20 33.653 -2.452 3.765 1.00 0.00 C ATOM 315 O ALA A 20 34.598 -2.606 4.537 1.00 0.00 O ATOM 316 CB ALA A 20 31.287 -2.965 4.366 1.00 0.00 C ATOM 0 H ALA A 20 30.969 -1.023 2.885 1.00 0.00 H new ATOM 0 HA ALA A 20 32.493 -1.400 5.224 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.645 -3.732 5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.355 -2.546 4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.114 -3.408 3.385 1.00 0.00 H new ATOM 322 N CYS A 21 33.725 -2.749 2.472 1.00 0.00 N ATOM 323 CA CYS A 21 34.912 -3.386 1.914 1.00 0.00 C ATOM 324 C CYS A 21 36.134 -2.493 2.086 1.00 0.00 C ATOM 325 O CYS A 21 37.176 -2.938 2.569 1.00 0.00 O ATOM 326 CB CYS A 21 34.696 -3.679 0.428 1.00 0.00 C ATOM 327 SG CYS A 21 33.357 -4.881 0.236 1.00 0.00 S ATOM 0 H CYS A 21 32.984 -2.561 1.797 1.00 0.00 H new ATOM 0 HA CYS A 21 35.084 -4.320 2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.451 -2.759 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.614 -4.068 -0.014 1.00 0.00 H new ATOM 0 HG CYS A 21 32.225 -4.322 0.544 1.00 0.00 H new ATOM 333 N ILE A 22 35.992 -1.224 1.719 1.00 0.00 N ATOM 334 CA ILE A 22 37.123 -0.302 1.770 1.00 0.00 C ATOM 335 C ILE A 22 37.610 -0.093 3.204 1.00 0.00 C ATOM 336 O ILE A 22 38.813 0.003 3.445 1.00 0.00 O ATOM 337 CB ILE A 22 36.760 1.037 1.120 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.511 1.632 1.778 1.00 0.00 C ATOM 339 CG2 ILE A 22 36.492 0.814 -0.371 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.246 3.029 1.212 1.00 0.00 C ATOM 0 H ILE A 22 35.119 -0.814 1.387 1.00 0.00 H new ATOM 0 HA ILE A 22 37.941 -0.749 1.205 1.00 0.00 H new ATOM 0 HB ILE A 22 37.589 1.732 1.252 1.00 0.00 H new ATOM 0 HG12 ILE A 22 34.651 0.987 1.598 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.648 1.687 2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 22 36.233 1.763 -0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 22 37.386 0.407 -0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 22 35.666 0.113 -0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.357 3.449 1.682 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.102 3.672 1.415 1.00 0.00 H new ATOM 0 HD13 ILE A 22 35.090 2.962 0.135 1.00 0.00 H new ATOM 352 N PHE A 23 36.687 -0.062 4.159 1.00 0.00 N ATOM 353 CA PHE A 23 37.056 0.143 5.555 1.00 0.00 C ATOM 354 C PHE A 23 37.934 -1.003 6.049 1.00 0.00 C ATOM 355 O PHE A 23 39.024 -0.788 6.581 1.00 0.00 O ATOM 356 CB PHE A 23 35.791 0.233 6.409 1.00 0.00 C ATOM 357 CG PHE A 23 36.057 0.567 7.859 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.327 1.888 8.235 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.026 -0.444 8.826 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.567 2.198 9.579 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.266 -0.135 10.170 1.00 0.00 C ATOM 362 CZ PHE A 23 36.536 1.186 10.547 1.00 0.00 C ATOM 0 H PHE A 23 35.687 -0.175 3.995 1.00 0.00 H new ATOM 0 HA PHE A 23 37.620 1.072 5.639 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.131 0.991 5.986 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.260 -0.717 6.356 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.350 2.668 7.488 1.00 0.00 H new ATOM 0 HD2 PHE A 23 35.817 -1.463 8.535 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.776 3.217 9.869 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.243 -0.916 10.916 1.00 0.00 H new ATOM 0 HZ PHE A 23 36.720 1.425 11.584 1.00 0.00 H new ATOM 372 N LEU A 24 37.475 -2.228 5.819 1.00 0.00 N ATOM 373 CA LEU A 24 38.167 -3.396 6.347 1.00 0.00 C ATOM 374 C LEU A 24 39.578 -3.497 5.779 1.00 0.00 C ATOM 375 O LEU A 24 40.541 -3.689 6.523 1.00 0.00 O ATOM 376 CB LEU A 24 37.382 -4.665 6.003 1.00 0.00 C ATOM 377 CG LEU A 24 38.026 -5.875 6.684 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.784 -5.801 8.192 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.404 -7.159 6.133 1.00 0.00 C ATOM 0 H LEU A 24 36.637 -2.436 5.277 1.00 0.00 H new ATOM 0 HA LEU A 24 38.237 -3.291 7.430 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.347 -4.562 6.328 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.364 -4.811 4.923 1.00 0.00 H new ATOM 0 HG LEU A 24 39.098 -5.874 6.487 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.243 -6.663 8.677 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.225 -4.885 8.587 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.712 -5.802 8.389 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.862 -8.022 6.617 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.332 -7.158 6.331 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.574 -7.214 5.058 1.00 0.00 H new ATOM 391 N ILE A 25 39.705 -3.334 4.466 1.00 0.00 N ATOM 392 CA ILE A 25 41.000 -3.514 3.816 1.00 0.00 C ATOM 393 C ILE A 25 42.006 -2.453 4.264 1.00 0.00 C ATOM 394 O ILE A 25 43.167 -2.771 4.518 1.00 0.00 O ATOM 395 CB ILE A 25 40.841 -3.510 2.291 1.00 0.00 C ATOM 396 CG1 ILE A 25 42.184 -3.846 1.636 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.360 -2.144 1.800 1.00 0.00 C ATOM 398 CD1 ILE A 25 41.960 -4.200 0.165 1.00 0.00 C ATOM 0 H ILE A 25 38.941 -3.082 3.839 1.00 0.00 H new ATOM 0 HA ILE A 25 41.394 -4.484 4.119 1.00 0.00 H new ATOM 0 HB ILE A 25 40.098 -4.259 2.017 1.00 0.00 H new ATOM 0 HG12 ILE A 25 42.863 -2.997 1.717 1.00 0.00 H new ATOM 0 HG13 ILE A 25 42.655 -4.681 2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.254 -2.164 0.715 1.00 0.00 H new ATOM 0 HG22 ILE A 25 39.397 -1.913 2.254 1.00 0.00 H new ATOM 0 HG23 ILE A 25 41.086 -1.381 2.080 1.00 0.00 H new ATOM 0 HD11 ILE A 25 42.916 -4.439 -0.301 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.296 -5.062 0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 25 41.508 -3.352 -0.349 1.00 0.00 H new ATOM 410 N LYS A 26 41.559 -1.205 4.401 1.00 0.00 N ATOM 411 CA LYS A 26 42.463 -0.128 4.794 1.00 0.00 C ATOM 412 C LYS A 26 43.082 -0.404 6.161 1.00 0.00 C ATOM 413 O LYS A 26 44.264 -0.138 6.378 1.00 0.00 O ATOM 414 CB LYS A 26 41.714 1.205 4.824 1.00 0.00 C ATOM 415 CG LYS A 26 41.381 1.637 3.394 1.00 0.00 C ATOM 416 CD LYS A 26 40.463 2.861 3.426 1.00 0.00 C ATOM 417 CE LYS A 26 41.229 4.071 3.968 1.00 0.00 C ATOM 418 NZ LYS A 26 41.149 4.085 5.456 1.00 0.00 N ATOM 0 H LYS A 26 40.592 -0.919 4.248 1.00 0.00 H new ATOM 0 HA LYS A 26 43.265 -0.075 4.057 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.799 1.107 5.408 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.323 1.966 5.312 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.297 1.871 2.852 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.895 0.820 2.861 1.00 0.00 H new ATOM 0 HD2 LYS A 26 40.091 3.074 2.424 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.594 2.659 4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 26 42.271 4.028 3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 26 40.810 4.992 3.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 40.851 5.028 5.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.458 3.376 5.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 42.083 3.862 5.856 1.00 0.00 H new ATOM 432 N ILE A 27 42.280 -0.936 7.078 1.00 0.00 N ATOM 433 CA ILE A 27 42.775 -1.245 8.416 1.00 0.00 C ATOM 434 C ILE A 27 43.814 -2.365 8.359 1.00 0.00 C ATOM 435 O ILE A 27 44.908 -2.235 8.907 1.00 0.00 O ATOM 436 CB ILE A 27 41.609 -1.644 9.331 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.583 -0.505 9.376 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.123 -1.903 10.753 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.295 -0.971 10.064 1.00 0.00 C ATOM 0 H ILE A 27 41.297 -1.160 6.923 1.00 0.00 H new ATOM 0 HA ILE A 27 43.253 -0.354 8.824 1.00 0.00 H new ATOM 0 HB ILE A 27 41.146 -2.550 8.940 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.000 0.348 9.911 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.360 -0.168 8.364 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.289 -2.186 11.396 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.856 -2.710 10.734 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.590 -0.998 11.142 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.578 -0.151 10.087 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.870 -1.809 9.511 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.520 -1.285 11.083 1.00 0.00 H new ATOM 451 N LEU A 28 43.469 -3.454 7.682 1.00 0.00 N ATOM 452 CA LEU A 28 44.344 -4.625 7.620 1.00 0.00 C ATOM 453 C LEU A 28 45.699 -4.296 6.994 1.00 0.00 C ATOM 454 O LEU A 28 46.715 -4.894 7.352 1.00 0.00 O ATOM 455 CB LEU A 28 43.670 -5.735 6.811 1.00 0.00 C ATOM 456 CG LEU A 28 42.364 -6.155 7.489 1.00 0.00 C ATOM 457 CD1 LEU A 28 41.613 -7.133 6.585 1.00 0.00 C ATOM 458 CD2 LEU A 28 42.675 -6.840 8.822 1.00 0.00 C ATOM 0 H LEU A 28 42.593 -3.553 7.169 1.00 0.00 H new ATOM 0 HA LEU A 28 44.518 -4.956 8.644 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.468 -5.387 5.798 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.338 -6.592 6.727 1.00 0.00 H new ATOM 0 HG LEU A 28 41.750 -5.272 7.667 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.683 -7.433 7.067 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.390 -6.651 5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.231 -8.014 6.409 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.744 -7.138 9.304 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.290 -7.722 8.643 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.213 -6.148 9.470 1.00 0.00 H new ATOM 470 N ALA A 29 45.714 -3.347 6.059 1.00 0.00 N ATOM 471 CA ALA A 29 46.932 -2.991 5.330 1.00 0.00 C ATOM 472 C ALA A 29 48.148 -2.836 6.245 1.00 0.00 C ATOM 473 O ALA A 29 49.274 -3.110 5.827 1.00 0.00 O ATOM 474 CB ALA A 29 46.708 -1.683 4.569 1.00 0.00 C ATOM 0 H ALA A 29 44.892 -2.808 5.787 1.00 0.00 H new ATOM 0 HA ALA A 29 47.143 -3.810 4.642 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.615 -1.418 4.026 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.887 -1.809 3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.462 -0.889 5.274 1.00 0.00 H new ATOM 480 N ALA A 30 47.926 -2.403 7.485 1.00 0.00 N ATOM 481 CA ALA A 30 49.033 -2.233 8.423 1.00 0.00 C ATOM 482 C ALA A 30 48.541 -1.886 9.825 1.00 0.00 C ATOM 483 O ALA A 30 49.113 -2.334 10.819 1.00 0.00 O ATOM 484 CB ALA A 30 49.966 -1.127 7.924 1.00 0.00 C ATOM 0 H ALA A 30 47.007 -2.167 7.858 1.00 0.00 H new ATOM 0 HA ALA A 30 49.568 -3.181 8.479 1.00 0.00 H new ATOM 0 HB1 ALA A 30 50.791 -1.003 8.626 1.00 0.00 H new ATOM 0 HB2 ALA A 30 50.361 -1.398 6.945 1.00 0.00 H new ATOM 0 HB3 ALA A 30 49.412 -0.192 7.846 1.00 0.00 H new ATOM 490 N SER A 31 47.471 -1.101 9.907 1.00 0.00 N ATOM 491 CA SER A 31 46.978 -0.636 11.201 1.00 0.00 C ATOM 492 C SER A 31 46.707 -1.808 12.143 1.00 0.00 C ATOM 493 O SER A 31 47.026 -1.749 13.331 1.00 0.00 O ATOM 494 CB SER A 31 45.695 0.171 11.008 1.00 0.00 C ATOM 495 OG SER A 31 45.938 1.221 10.081 1.00 0.00 O ATOM 0 H SER A 31 46.933 -0.776 9.103 1.00 0.00 H new ATOM 0 HA SER A 31 47.747 -0.006 11.648 1.00 0.00 H new ATOM 0 HB2 SER A 31 44.896 -0.475 10.643 1.00 0.00 H new ATOM 0 HB3 SER A 31 45.362 0.581 11.961 1.00 0.00 H new ATOM 0 HG SER A 31 45.117 1.741 9.953 1.00 0.00 H new ATOM 501 N ALA A 32 46.157 -2.888 11.601 1.00 0.00 N ATOM 502 CA ALA A 32 45.806 -4.043 12.418 1.00 0.00 C ATOM 503 C ALA A 32 47.053 -4.677 13.027 1.00 0.00 C ATOM 504 O ALA A 32 47.097 -4.949 14.226 1.00 0.00 O ATOM 505 CB ALA A 32 45.068 -5.079 11.570 1.00 0.00 C ATOM 0 H ALA A 32 45.946 -2.988 10.608 1.00 0.00 H new ATOM 0 HA ALA A 32 45.157 -3.704 13.225 1.00 0.00 H new ATOM 0 HB1 ALA A 32 44.810 -5.938 12.189 1.00 0.00 H new ATOM 0 HB2 ALA A 32 44.158 -4.636 11.166 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.710 -5.402 10.750 1.00 0.00 H new ATOM 511 N LEU A 33 48.074 -4.890 12.204 1.00 0.00 N ATOM 512 CA LEU A 33 49.289 -5.552 12.669 1.00 0.00 C ATOM 513 C LEU A 33 49.945 -4.763 13.799 1.00 0.00 C ATOM 514 O LEU A 33 50.444 -5.343 14.762 1.00 0.00 O ATOM 515 CB LEU A 33 50.274 -5.700 11.507 1.00 0.00 C ATOM 516 CG LEU A 33 51.481 -6.527 11.952 1.00 0.00 C ATOM 517 CD1 LEU A 33 51.062 -7.986 12.138 1.00 0.00 C ATOM 518 CD2 LEU A 33 52.574 -6.446 10.884 1.00 0.00 C ATOM 0 H LEU A 33 48.086 -4.617 11.221 1.00 0.00 H new ATOM 0 HA LEU A 33 49.017 -6.537 13.049 1.00 0.00 H new ATOM 0 HB2 LEU A 33 49.783 -6.182 10.662 1.00 0.00 H new ATOM 0 HB3 LEU A 33 50.600 -4.717 11.168 1.00 0.00 H new ATOM 0 HG LEU A 33 51.861 -6.135 12.896 1.00 0.00 H new ATOM 0 HD11 LEU A 33 51.923 -8.574 12.455 1.00 0.00 H new ATOM 0 HD12 LEU A 33 50.282 -8.047 12.897 1.00 0.00 H new ATOM 0 HD13 LEU A 33 50.682 -8.378 11.195 1.00 0.00 H new ATOM 0 HD21 LEU A 33 53.435 -7.035 11.199 1.00 0.00 H new ATOM 0 HD22 LEU A 33 52.192 -6.838 9.942 1.00 0.00 H new ATOM 0 HD23 LEU A 33 52.875 -5.407 10.749 1.00 0.00 H new ATOM 530 N TRP A 34 49.940 -3.440 13.677 1.00 0.00 N ATOM 531 CA TRP A 34 50.585 -2.589 14.672 1.00 0.00 C ATOM 532 C TRP A 34 49.888 -2.697 16.024 1.00 0.00 C ATOM 533 O TRP A 34 50.540 -2.854 17.058 1.00 0.00 O ATOM 534 CB TRP A 34 50.569 -1.134 14.202 1.00 0.00 C ATOM 535 CG TRP A 34 51.403 -0.228 15.051 1.00 0.00 C ATOM 536 CD1 TRP A 34 50.919 0.654 15.955 1.00 0.00 C ATOM 537 CD2 TRP A 34 52.854 -0.099 15.090 1.00 0.00 C ATOM 538 NE1 TRP A 34 51.979 1.315 16.547 1.00 0.00 N ATOM 539 CE2 TRP A 34 53.193 0.887 16.049 1.00 0.00 C ATOM 540 CE3 TRP A 34 53.899 -0.734 14.395 1.00 0.00 C ATOM 541 CZ2 TRP A 34 54.523 1.229 16.307 1.00 0.00 C ATOM 542 CZ3 TRP A 34 55.235 -0.393 14.653 1.00 0.00 C ATOM 543 CH2 TRP A 34 55.548 0.585 15.605 1.00 0.00 C ATOM 0 H TRP A 34 49.501 -2.936 12.906 1.00 0.00 H new ATOM 0 HA TRP A 34 51.615 -2.926 14.788 1.00 0.00 H new ATOM 0 HB2 TRP A 34 50.927 -1.088 13.174 1.00 0.00 H new ATOM 0 HB3 TRP A 34 49.541 -0.772 14.198 1.00 0.00 H new ATOM 0 HD1 TRP A 34 49.875 0.816 16.178 1.00 0.00 H new ATOM 0 HE1 TRP A 34 51.876 2.032 17.265 1.00 0.00 H new ATOM 0 HE3 TRP A 34 53.671 -1.489 13.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 54.758 1.984 17.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 56.028 -0.889 14.113 1.00 0.00 H new ATOM 0 HH2 TRP A 34 56.579 0.842 15.797 1.00 0.00 H new ATOM 554 N ALA A 35 48.562 -2.610 16.014 1.00 0.00 N ATOM 555 CA ALA A 35 47.795 -2.660 17.255 1.00 0.00 C ATOM 556 C ALA A 35 47.972 -4.004 17.954 1.00 0.00 C ATOM 557 O ALA A 35 48.130 -4.065 19.174 1.00 0.00 O ATOM 558 CB ALA A 35 46.312 -2.430 16.960 1.00 0.00 C ATOM 0 H ALA A 35 48.000 -2.505 15.169 1.00 0.00 H new ATOM 0 HA ALA A 35 48.165 -1.875 17.914 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.746 -2.469 17.891 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.181 -1.453 16.496 1.00 0.00 H new ATOM 0 HB3 ALA A 35 45.951 -3.205 16.283 1.00 0.00 H new ATOM 564 N ALA A 36 47.945 -5.079 17.174 1.00 0.00 N ATOM 565 CA ALA A 36 48.099 -6.424 17.724 1.00 0.00 C ATOM 566 C ALA A 36 49.467 -6.615 18.381 1.00 0.00 C ATOM 567 O ALA A 36 49.596 -7.376 19.340 1.00 0.00 O ATOM 568 CB ALA A 36 47.922 -7.459 16.612 1.00 0.00 C ATOM 0 H ALA A 36 47.818 -5.048 16.162 1.00 0.00 H new ATOM 0 HA ALA A 36 47.335 -6.559 18.489 1.00 0.00 H new ATOM 0 HB1 ALA A 36 48.038 -8.461 17.026 1.00 0.00 H new ATOM 0 HB2 ALA A 36 46.928 -7.359 16.176 1.00 0.00 H new ATOM 0 HB3 ALA A 36 48.674 -7.296 15.840 1.00 0.00 H new ATOM 574 N ALA A 37 50.488 -5.934 17.864 1.00 0.00 N ATOM 575 CA ALA A 37 51.838 -6.088 18.392 1.00 0.00 C ATOM 576 C ALA A 37 51.881 -5.744 19.878 1.00 0.00 C ATOM 577 O ALA A 37 52.529 -6.435 20.663 1.00 0.00 O ATOM 578 CB ALA A 37 52.802 -5.178 17.629 1.00 0.00 C ATOM 0 H ALA A 37 50.406 -5.277 17.088 1.00 0.00 H new ATOM 0 HA ALA A 37 52.139 -7.128 18.265 1.00 0.00 H new ATOM 0 HB1 ALA A 37 53.809 -5.298 18.029 1.00 0.00 H new ATOM 0 HB2 ALA A 37 52.796 -5.446 16.573 1.00 0.00 H new ATOM 0 HB3 ALA A 37 52.488 -4.140 17.741 1.00 0.00 H new ATOM 584 N TRP A 38 51.188 -4.675 20.260 1.00 0.00 N ATOM 585 CA TRP A 38 51.158 -4.262 21.659 1.00 0.00 C ATOM 586 C TRP A 38 50.436 -5.297 22.516 1.00 0.00 C ATOM 587 O TRP A 38 50.914 -5.672 23.587 1.00 0.00 O ATOM 588 CB TRP A 38 50.458 -2.909 21.789 1.00 0.00 C ATOM 589 CG TRP A 38 51.261 -1.771 21.245 1.00 0.00 C ATOM 590 CD1 TRP A 38 51.007 -1.126 20.082 1.00 0.00 C ATOM 591 CD2 TRP A 38 52.440 -1.134 21.817 1.00 0.00 C ATOM 592 NE1 TRP A 38 51.954 -0.134 19.905 1.00 0.00 N ATOM 593 CE2 TRP A 38 52.859 -0.098 20.946 1.00 0.00 C ATOM 594 CE3 TRP A 38 53.178 -1.350 22.993 1.00 0.00 C ATOM 595 CZ2 TRP A 38 53.973 0.694 21.236 1.00 0.00 C ATOM 596 CZ3 TRP A 38 54.297 -0.557 23.287 1.00 0.00 C ATOM 597 CH2 TRP A 38 54.695 0.463 22.411 1.00 0.00 C ATOM 0 H TRP A 38 50.646 -4.085 19.629 1.00 0.00 H new ATOM 0 HA TRP A 38 52.186 -4.176 22.011 1.00 0.00 H new ATOM 0 HB2 TRP A 38 49.502 -2.951 21.268 1.00 0.00 H new ATOM 0 HB3 TRP A 38 50.240 -2.720 22.840 1.00 0.00 H new ATOM 0 HD1 TRP A 38 50.197 -1.350 19.403 1.00 0.00 H new ATOM 0 HE1 TRP A 38 51.980 0.495 19.102 1.00 0.00 H new ATOM 0 HE3 TRP A 38 52.881 -2.133 23.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 54.274 1.479 20.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 54.856 -0.733 24.194 1.00 0.00 H new ATOM 0 HH2 TRP A 38 55.558 1.069 22.643 1.00 0.00 H new ATOM 608 N HIS A 39 49.281 -5.756 22.039 1.00 0.00 N ATOM 609 CA HIS A 39 48.493 -6.747 22.768 1.00 0.00 C ATOM 610 C HIS A 39 48.162 -7.935 21.871 1.00 0.00 C ATOM 611 O HIS A 39 47.587 -7.770 20.795 1.00 0.00 O ATOM 612 CB HIS A 39 47.197 -6.112 23.272 1.00 0.00 C ATOM 613 CG HIS A 39 46.354 -7.046 24.098 1.00 0.00 C ATOM 614 ND1 HIS A 39 46.769 -7.520 25.332 1.00 0.00 N ATOM 615 CD2 HIS A 39 45.116 -7.600 23.881 1.00 0.00 C ATOM 616 CE1 HIS A 39 45.800 -8.322 25.805 1.00 0.00 C ATOM 617 NE2 HIS A 39 44.768 -8.406 24.962 1.00 0.00 N ATOM 0 H HIS A 39 48.871 -5.459 21.154 1.00 0.00 H new ATOM 0 HA HIS A 39 49.081 -7.099 23.616 1.00 0.00 H new ATOM 0 HB2 HIS A 39 47.440 -5.232 23.867 1.00 0.00 H new ATOM 0 HB3 HIS A 39 46.614 -5.768 22.418 1.00 0.00 H new ATOM 0 HD2 HIS A 39 44.505 -7.436 23.005 1.00 0.00 H new ATOM 0 HE1 HIS A 39 45.850 -8.837 26.753 1.00 0.00 H new ATOM 0 HE2 HIS A 39 43.910 -8.944 25.084 1.00 0.00 H new ATOM 625 N GLY A 40 48.514 -9.134 22.325 1.00 0.00 N ATOM 626 CA GLY A 40 48.244 -10.340 21.550 1.00 0.00 C ATOM 627 C GLY A 40 48.253 -11.579 22.439 1.00 0.00 C ATOM 628 O GLY A 40 49.198 -11.806 23.195 1.00 0.00 O ATOM 0 H GLY A 40 48.982 -9.296 23.217 1.00 0.00 H new ATOM 0 HA2 GLY A 40 47.276 -10.250 21.057 1.00 0.00 H new ATOM 0 HA3 GLY A 40 48.993 -10.447 20.765 1.00 0.00 H new ATOM 632 N GLN A 41 47.194 -12.377 22.343 1.00 0.00 N ATOM 633 CA GLN A 41 47.086 -13.605 23.125 1.00 0.00 C ATOM 634 C GLN A 41 46.994 -14.817 22.203 1.00 0.00 C ATOM 635 O GLN A 41 46.535 -14.709 21.066 1.00 0.00 O ATOM 636 CB GLN A 41 45.843 -13.548 24.016 1.00 0.00 C ATOM 637 CG GLN A 41 45.994 -12.411 25.030 1.00 0.00 C ATOM 638 CD GLN A 41 44.729 -12.276 25.878 1.00 0.00 C ATOM 639 OE1 GLN A 41 43.666 -12.771 25.504 1.00 0.00 O ATOM 640 NE2 GLN A 41 44.784 -11.628 27.009 1.00 0.00 N ATOM 0 H GLN A 41 46.398 -12.196 21.731 1.00 0.00 H new ATOM 0 HA GLN A 41 47.976 -13.699 23.747 1.00 0.00 H new ATOM 0 HB2 GLN A 41 44.953 -13.391 23.407 1.00 0.00 H new ATOM 0 HB3 GLN A 41 45.711 -14.497 24.535 1.00 0.00 H new ATOM 0 HG2 GLN A 41 46.852 -12.603 25.675 1.00 0.00 H new ATOM 0 HG3 GLN A 41 46.190 -11.474 24.508 1.00 0.00 H new ATOM 0 HE21 GLN A 41 45.665 -11.218 27.319 1.00 0.00 H new ATOM 0 HE22 GLN A 41 43.946 -11.532 27.583 1.00 0.00 H new ATOM 649 N LYS A 42 47.434 -15.971 22.698 1.00 0.00 N ATOM 650 CA LYS A 42 47.408 -17.202 21.911 1.00 0.00 C ATOM 651 C LYS A 42 46.656 -18.304 22.666 1.00 0.00 C ATOM 652 O LYS A 42 47.283 -19.164 23.291 1.00 0.00 O ATOM 653 CB LYS A 42 48.838 -17.652 21.606 1.00 0.00 C ATOM 654 CG LYS A 42 49.538 -16.592 20.751 1.00 0.00 C ATOM 655 CD LYS A 42 50.797 -17.191 20.122 1.00 0.00 C ATOM 656 CE LYS A 42 51.811 -17.521 21.219 1.00 0.00 C ATOM 657 NZ LYS A 42 53.104 -17.921 20.597 1.00 0.00 N ATOM 0 H LYS A 42 47.812 -16.080 23.639 1.00 0.00 H new ATOM 0 HA LYS A 42 46.887 -17.010 20.973 1.00 0.00 H new ATOM 0 HB2 LYS A 42 49.388 -17.806 22.535 1.00 0.00 H new ATOM 0 HB3 LYS A 42 48.825 -18.607 21.081 1.00 0.00 H new ATOM 0 HG2 LYS A 42 48.864 -16.235 19.972 1.00 0.00 H new ATOM 0 HG3 LYS A 42 49.800 -15.730 21.365 1.00 0.00 H new ATOM 0 HD2 LYS A 42 50.543 -18.092 19.564 1.00 0.00 H new ATOM 0 HD3 LYS A 42 51.231 -16.488 19.411 1.00 0.00 H new ATOM 0 HE2 LYS A 42 51.958 -16.655 21.865 1.00 0.00 H new ATOM 0 HE3 LYS A 42 51.433 -18.327 21.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 53.793 -18.145 21.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 52.957 -18.759 19.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 53.466 -17.139 20.015 1.00 0.00 H new ATOM 671 N PRO A 43 45.338 -18.301 22.640 1.00 0.00 N ATOM 672 CA PRO A 43 44.541 -19.355 23.332 1.00 0.00 C ATOM 673 C PRO A 43 44.397 -20.614 22.483 1.00 0.00 C ATOM 674 O PRO A 43 44.672 -21.722 22.945 1.00 0.00 O ATOM 675 CB PRO A 43 43.185 -18.688 23.560 1.00 0.00 C ATOM 676 CG PRO A 43 43.032 -17.716 22.438 1.00 0.00 C ATOM 677 CD PRO A 43 44.440 -17.328 21.980 1.00 0.00 C ATOM 0 HA PRO A 43 45.015 -19.691 24.254 1.00 0.00 H new ATOM 0 HB2 PRO A 43 42.380 -19.423 23.557 1.00 0.00 H new ATOM 0 HB3 PRO A 43 43.152 -18.183 24.525 1.00 0.00 H new ATOM 0 HG2 PRO A 43 42.470 -18.161 21.617 1.00 0.00 H new ATOM 0 HG3 PRO A 43 42.477 -16.836 22.764 1.00 0.00 H new ATOM 0 HD2 PRO A 43 44.531 -17.380 20.895 1.00 0.00 H new ATOM 0 HD3 PRO A 43 44.682 -16.306 22.272 1.00 0.00 H new ATOM 685 N GLY A 44 43.962 -20.436 21.239 1.00 0.00 N ATOM 686 CA GLY A 44 43.793 -21.563 20.329 1.00 0.00 C ATOM 687 C GLY A 44 45.103 -21.892 19.621 1.00 0.00 C ATOM 688 O GLY A 44 46.140 -21.292 19.904 1.00 0.00 O ATOM 0 H GLY A 44 43.722 -19.528 20.840 1.00 0.00 H new ATOM 0 HA2 GLY A 44 43.446 -22.435 20.884 1.00 0.00 H new ATOM 0 HA3 GLY A 44 43.025 -21.328 19.592 1.00 0.00 H new ATOM 692 N THR A 45 45.048 -22.848 18.698 1.00 0.00 N ATOM 693 CA THR A 45 46.233 -23.253 17.945 1.00 0.00 C ATOM 694 C THR A 45 46.006 -23.041 16.451 1.00 0.00 C ATOM 695 O THR A 45 44.930 -23.334 15.931 1.00 0.00 O ATOM 696 CB THR A 45 46.537 -24.729 18.214 1.00 0.00 C ATOM 697 OG1 THR A 45 46.570 -24.953 19.617 1.00 0.00 O ATOM 698 CG2 THR A 45 47.894 -25.098 17.610 1.00 0.00 C ATOM 0 H THR A 45 44.198 -23.356 18.453 1.00 0.00 H new ATOM 0 HA THR A 45 47.079 -22.644 18.265 1.00 0.00 H new ATOM 0 HB THR A 45 45.762 -25.346 17.759 1.00 0.00 H new ATOM 0 HG1 THR A 45 46.763 -25.898 19.793 1.00 0.00 H new ATOM 0 HG21 THR A 45 48.105 -26.150 17.805 1.00 0.00 H new ATOM 0 HG22 THR A 45 47.872 -24.925 16.534 1.00 0.00 H new ATOM 0 HG23 THR A 45 48.672 -24.482 18.061 1.00 0.00 H new ATOM 706 N HIS A 46 47.025 -22.528 15.768 1.00 0.00 N ATOM 707 CA HIS A 46 46.922 -22.264 14.337 1.00 0.00 C ATOM 708 C HIS A 46 45.749 -21.335 14.044 1.00 0.00 C ATOM 709 O HIS A 46 44.638 -21.829 13.937 1.00 0.00 O ATOM 710 CB HIS A 46 46.740 -23.575 13.570 1.00 0.00 C ATOM 711 CG HIS A 46 47.942 -24.480 13.633 1.00 0.00 C ATOM 712 ND1 HIS A 46 48.004 -25.568 14.489 1.00 0.00 N ATOM 713 CD2 HIS A 46 49.134 -24.470 12.952 1.00 0.00 C ATOM 714 CE1 HIS A 46 49.196 -26.162 14.303 1.00 0.00 C ATOM 715 NE2 HIS A 46 49.926 -25.534 13.377 1.00 0.00 N ATOM 716 OXT HIS A 46 45.978 -20.141 13.931 1.00 0.00 O ATOM 0 H HIS A 46 47.927 -22.288 16.180 1.00 0.00 H new ATOM 0 HA HIS A 46 47.844 -21.781 14.013 1.00 0.00 H new ATOM 0 HB2 HIS A 46 45.875 -24.104 13.971 1.00 0.00 H new ATOM 0 HB3 HIS A 46 46.520 -23.349 12.527 1.00 0.00 H new ATOM 0 HD2 HIS A 46 49.415 -23.747 12.201 1.00 0.00 H new ATOM 0 HE1 HIS A 46 49.524 -27.041 14.838 1.00 0.00 H new ATOM 0 HE2 HIS A 46 50.861 -25.780 13.052 1.00 0.00 H new TER 724 HIS A 46