USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 285 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 THR OG1 : rot 180:sc= 0.0864 USER MOD Set 1.2: A 33 SER OG : rot -107:sc= -0.129 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -4.88! C(o=-4.9!,f=-9.2!) USER MOD Single : A 26 MET CE :methyl 144:sc= -12.6! (180deg=-17.4!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 4 -1.406 6.092 -1.887 1.00 0.00 N ATOM 40 CA LEU A 4 -2.788 5.667 -1.515 1.00 0.00 C ATOM 41 C LEU A 4 -3.180 4.413 -2.300 1.00 0.00 C ATOM 42 O LEU A 4 -2.712 4.181 -3.397 1.00 0.00 O ATOM 43 CB LEU A 4 -3.687 6.854 -1.880 1.00 0.00 C ATOM 44 CG LEU A 4 -3.997 6.831 -3.381 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.423 6.318 -3.607 1.00 0.00 C ATOM 46 CD2 LEU A 4 -3.870 8.244 -3.956 1.00 0.00 C ATOM 0 HA LEU A 4 -2.876 5.414 -0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.614 6.809 -1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.194 7.790 -1.616 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.289 6.170 -3.881 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.639 6.303 -4.675 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.515 5.309 -3.204 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.131 6.976 -3.103 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.091 8.224 -5.023 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.574 8.906 -3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.855 8.609 -3.803 1.00 0.00 H new ATOM 58 N ASP A 5 -4.033 3.604 -1.744 1.00 0.00 N ATOM 59 CA ASP A 5 -4.454 2.364 -2.447 1.00 0.00 C ATOM 60 C ASP A 5 -5.364 2.699 -3.631 1.00 0.00 C ATOM 61 O ASP A 5 -6.239 3.536 -3.539 1.00 0.00 O ATOM 62 CB ASP A 5 -5.212 1.565 -1.391 1.00 0.00 C ATOM 63 CG ASP A 5 -6.561 2.232 -1.117 1.00 0.00 C ATOM 64 OD1 ASP A 5 -6.558 3.344 -0.615 1.00 0.00 O ATOM 65 OD2 ASP A 5 -7.574 1.620 -1.414 1.00 0.00 O ATOM 0 H ASP A 5 -4.459 3.749 -0.829 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.609 1.810 -2.856 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.363 0.541 -1.734 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.628 1.511 -0.472 1.00 0.00 H new ATOM 70 N ARG A 6 -5.163 2.047 -4.745 1.00 0.00 N ATOM 71 CA ARG A 6 -6.016 2.324 -5.937 1.00 0.00 C ATOM 72 C ARG A 6 -7.143 1.294 -6.030 1.00 0.00 C ATOM 73 O ARG A 6 -8.047 1.420 -6.832 1.00 0.00 O ATOM 74 CB ARG A 6 -5.075 2.196 -7.134 1.00 0.00 C ATOM 75 CG ARG A 6 -4.112 3.385 -7.153 1.00 0.00 C ATOM 76 CD ARG A 6 -3.684 3.671 -8.594 1.00 0.00 C ATOM 77 NE ARG A 6 -4.670 4.666 -9.098 1.00 0.00 N ATOM 78 CZ ARG A 6 -4.450 5.298 -10.220 1.00 0.00 C ATOM 79 NH1 ARG A 6 -3.365 5.056 -10.906 1.00 0.00 N ATOM 80 NH2 ARG A 6 -5.314 6.176 -10.653 1.00 0.00 N ATOM 0 H ARG A 6 -4.445 1.335 -4.881 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.486 3.306 -5.890 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.516 1.262 -7.073 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.649 2.164 -8.060 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.594 4.264 -6.724 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.238 3.169 -6.539 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.669 4.066 -8.633 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.696 2.763 -9.197 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.520 4.855 -8.566 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.688 4.373 -10.566 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.195 5.550 -11.782 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.159 6.368 -10.115 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.144 6.670 -11.529 1.00 0.00 H new ATOM 94 N ILE A 7 -7.100 0.278 -5.212 1.00 0.00 N ATOM 95 CA ILE A 7 -8.175 -0.754 -5.253 1.00 0.00 C ATOM 96 C ILE A 7 -8.548 -1.184 -3.830 1.00 0.00 C ATOM 97 O ILE A 7 -8.336 -0.455 -2.880 1.00 0.00 O ATOM 98 CB ILE A 7 -7.586 -1.920 -6.056 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.332 -2.457 -5.354 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.216 -1.431 -7.458 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.553 -3.362 -6.313 1.00 0.00 C ATOM 0 H ILE A 7 -6.369 0.118 -4.519 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.091 -0.383 -5.713 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.324 -2.719 -6.127 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.703 -1.629 -5.028 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.614 -3.014 -4.461 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.797 -2.257 -8.033 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.108 -1.056 -7.960 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.479 -0.631 -7.382 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.663 -3.742 -5.812 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.183 -4.198 -6.617 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.258 -2.791 -7.193 1.00 0.00 H new ATOM 113 N PHE A 8 -9.116 -2.350 -3.672 1.00 0.00 N ATOM 114 CA PHE A 8 -9.513 -2.803 -2.305 1.00 0.00 C ATOM 115 C PHE A 8 -8.767 -4.081 -1.909 1.00 0.00 C ATOM 116 O PHE A 8 -8.595 -4.371 -0.742 1.00 0.00 O ATOM 117 CB PHE A 8 -11.015 -3.080 -2.402 1.00 0.00 C ATOM 118 CG PHE A 8 -11.506 -3.640 -1.090 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.148 -3.016 0.111 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.318 -4.780 -1.072 1.00 0.00 C ATOM 121 CE1 PHE A 8 -11.602 -3.532 1.329 1.00 0.00 C ATOM 122 CE2 PHE A 8 -12.772 -5.296 0.146 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.414 -4.673 1.347 1.00 0.00 C ATOM 0 H PHE A 8 -9.322 -3.006 -4.425 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.273 -2.055 -1.549 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.551 -2.162 -2.641 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.215 -3.785 -3.209 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.521 -2.136 0.097 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.594 -5.261 -1.999 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.326 -3.051 2.256 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.399 -6.175 0.160 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.764 -5.072 2.288 1.00 0.00 H new ATOM 133 N VAL A 9 -8.336 -4.855 -2.865 1.00 0.00 N ATOM 134 CA VAL A 9 -7.621 -6.122 -2.533 1.00 0.00 C ATOM 135 C VAL A 9 -6.202 -5.839 -2.043 1.00 0.00 C ATOM 136 O VAL A 9 -5.235 -6.349 -2.573 1.00 0.00 O ATOM 137 CB VAL A 9 -7.587 -6.904 -3.835 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.694 -6.180 -4.841 1.00 0.00 C ATOM 139 CG2 VAL A 9 -7.031 -8.306 -3.578 1.00 0.00 C ATOM 0 H VAL A 9 -8.447 -4.667 -3.861 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.119 -6.670 -1.733 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.598 -6.983 -4.235 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.669 -6.741 -5.775 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.091 -5.182 -5.027 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.684 -6.100 -4.439 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.008 -8.865 -4.513 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.021 -8.229 -3.176 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.668 -8.824 -2.861 1.00 0.00 H new ATOM 149 N CYS A 10 -6.073 -5.042 -1.026 1.00 0.00 N ATOM 150 CA CYS A 10 -4.716 -4.739 -0.483 1.00 0.00 C ATOM 151 C CYS A 10 -4.436 -5.641 0.721 1.00 0.00 C ATOM 152 O CYS A 10 -3.551 -6.473 0.695 1.00 0.00 O ATOM 153 CB CYS A 10 -4.763 -3.269 -0.048 1.00 0.00 C ATOM 154 SG CYS A 10 -5.609 -2.264 -1.299 1.00 0.00 S ATOM 0 H CYS A 10 -6.846 -4.584 -0.543 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.929 -4.912 -1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.280 -3.183 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.750 -2.896 0.103 1.00 0.00 H new ATOM 159 N THR A 11 -5.191 -5.487 1.776 1.00 0.00 N ATOM 160 CA THR A 11 -4.973 -6.339 2.980 1.00 0.00 C ATOM 161 C THR A 11 -4.992 -7.817 2.587 1.00 0.00 C ATOM 162 O THR A 11 -4.215 -8.611 3.080 1.00 0.00 O ATOM 163 CB THR A 11 -6.140 -6.011 3.914 1.00 0.00 C ATOM 164 OG1 THR A 11 -6.046 -4.655 4.326 1.00 0.00 O ATOM 165 CG2 THR A 11 -6.086 -6.924 5.139 1.00 0.00 C ATOM 0 H THR A 11 -5.948 -4.809 1.856 1.00 0.00 H new ATOM 0 HA THR A 11 -4.010 -6.150 3.455 1.00 0.00 H new ATOM 0 HB THR A 11 -7.083 -6.167 3.389 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.793 -4.442 4.923 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.917 -6.690 5.804 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.157 -7.964 4.821 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.145 -6.770 5.667 1.00 0.00 H new ATOM 173 N SER A 12 -5.867 -8.193 1.695 1.00 0.00 N ATOM 174 CA SER A 12 -5.921 -9.619 1.267 1.00 0.00 C ATOM 175 C SER A 12 -4.574 -10.029 0.671 1.00 0.00 C ATOM 176 O SER A 12 -4.103 -11.130 0.870 1.00 0.00 O ATOM 177 CB SER A 12 -7.017 -9.677 0.205 1.00 0.00 C ATOM 178 OG SER A 12 -7.853 -10.797 0.453 1.00 0.00 O ATOM 0 H SER A 12 -6.544 -7.577 1.246 1.00 0.00 H new ATOM 0 HA SER A 12 -6.128 -10.295 2.096 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.605 -8.759 0.222 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.573 -9.753 -0.788 1.00 0.00 H new ATOM 0 HG SER A 12 -8.558 -10.836 -0.226 1.00 0.00 H new ATOM 184 N TRP A 13 -3.951 -9.144 -0.054 1.00 0.00 N ATOM 185 CA TRP A 13 -2.631 -9.470 -0.662 1.00 0.00 C ATOM 186 C TRP A 13 -1.565 -9.573 0.433 1.00 0.00 C ATOM 187 O TRP A 13 -0.806 -10.519 0.489 1.00 0.00 O ATOM 188 CB TRP A 13 -2.327 -8.292 -1.588 1.00 0.00 C ATOM 189 CG TRP A 13 -2.876 -8.536 -2.957 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.179 -9.745 -3.488 1.00 0.00 C ATOM 191 CD2 TRP A 13 -3.185 -7.551 -3.979 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.658 -9.558 -4.774 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.681 -8.221 -5.120 1.00 0.00 C ATOM 194 CE3 TRP A 13 -3.084 -6.151 -4.019 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -4.064 -7.521 -6.267 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.467 -5.445 -5.167 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.958 -6.126 -6.290 1.00 0.00 C ATOM 0 H TRP A 13 -4.300 -8.206 -0.253 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.640 -10.421 -1.195 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.758 -7.379 -1.176 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.249 -8.138 -1.646 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.066 -10.697 -2.991 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.957 -10.314 -5.390 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.709 -5.615 -3.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.439 -8.053 -7.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.383 -4.368 -5.187 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.254 -5.575 -7.171 1.00 0.00 H new ATOM 208 N ALA A 14 -1.500 -8.599 1.303 1.00 0.00 N ATOM 209 CA ALA A 14 -0.479 -8.635 2.394 1.00 0.00 C ATOM 210 C ALA A 14 -0.437 -10.021 3.045 1.00 0.00 C ATOM 211 O ALA A 14 0.605 -10.494 3.454 1.00 0.00 O ATOM 212 CB ALA A 14 -0.939 -7.584 3.406 1.00 0.00 C ATOM 0 H ALA A 14 -2.109 -7.781 1.306 1.00 0.00 H new ATOM 0 HA ALA A 14 0.524 -8.432 2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.238 -7.550 4.240 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.977 -6.607 2.924 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.931 -7.845 3.776 1.00 0.00 H new ATOM 218 N ARG A 15 -1.562 -10.675 3.149 1.00 0.00 N ATOM 219 CA ARG A 15 -1.582 -12.026 3.781 1.00 0.00 C ATOM 220 C ARG A 15 -0.815 -13.032 2.917 1.00 0.00 C ATOM 221 O ARG A 15 -0.440 -14.095 3.370 1.00 0.00 O ATOM 222 CB ARG A 15 -3.061 -12.403 3.855 1.00 0.00 C ATOM 223 CG ARG A 15 -3.250 -13.525 4.876 1.00 0.00 C ATOM 224 CD ARG A 15 -4.315 -14.501 4.371 1.00 0.00 C ATOM 225 NE ARG A 15 -4.037 -15.776 5.089 1.00 0.00 N ATOM 226 CZ ARG A 15 -4.966 -16.688 5.190 1.00 0.00 C ATOM 227 NH1 ARG A 15 -6.146 -16.485 4.668 1.00 0.00 N ATOM 228 NH2 ARG A 15 -4.715 -17.806 5.814 1.00 0.00 N ATOM 0 H ARG A 15 -2.467 -10.333 2.824 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.108 -12.028 4.762 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.655 -11.534 4.139 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.415 -12.725 2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.308 -14.049 5.035 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.550 -13.109 5.838 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.319 -14.137 4.587 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.250 -14.633 3.291 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.119 -15.937 5.503 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.344 -15.612 4.179 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.869 -17.200 4.749 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.794 -17.967 6.222 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.440 -18.519 5.894 1.00 0.00 H new ATOM 242 N LYS A 16 -0.581 -12.706 1.675 1.00 0.00 N ATOM 243 CA LYS A 16 0.158 -13.649 0.786 1.00 0.00 C ATOM 244 C LYS A 16 1.628 -13.235 0.679 1.00 0.00 C ATOM 245 O LYS A 16 2.427 -13.908 0.056 1.00 0.00 O ATOM 246 CB LYS A 16 -0.530 -13.533 -0.573 1.00 0.00 C ATOM 247 CG LYS A 16 -1.266 -14.837 -0.887 1.00 0.00 C ATOM 248 CD LYS A 16 -1.661 -14.854 -2.365 1.00 0.00 C ATOM 249 CE LYS A 16 -2.444 -16.132 -2.673 1.00 0.00 C ATOM 250 NZ LYS A 16 -3.859 -15.693 -2.830 1.00 0.00 N ATOM 0 H LYS A 16 -0.868 -11.830 1.238 1.00 0.00 H new ATOM 0 HA LYS A 16 0.143 -14.671 1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.232 -12.699 -0.567 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.207 -13.323 -1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.628 -15.691 -0.660 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.154 -14.926 -0.261 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.267 -13.979 -2.600 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.770 -14.802 -2.991 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.077 -16.610 -3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.344 -16.859 -1.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.457 -16.517 -3.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.184 -15.248 -1.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.925 -15.007 -3.609 1.00 0.00 H new ATOM 264 N GLY A 17 1.991 -12.134 1.275 1.00 0.00 N ATOM 265 CA GLY A 17 3.408 -11.679 1.202 1.00 0.00 C ATOM 266 C GLY A 17 3.552 -10.641 0.088 1.00 0.00 C ATOM 267 O GLY A 17 4.643 -10.256 -0.280 1.00 0.00 O ATOM 0 H GLY A 17 1.368 -11.529 1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.713 -11.249 2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.065 -12.528 1.010 1.00 0.00 H new ATOM 271 N PHE A 18 2.454 -10.182 -0.449 1.00 0.00 N ATOM 272 CA PHE A 18 2.521 -9.167 -1.539 1.00 0.00 C ATOM 273 C PHE A 18 3.371 -7.973 -1.095 1.00 0.00 C ATOM 274 O PHE A 18 4.078 -7.376 -1.882 1.00 0.00 O ATOM 275 CB PHE A 18 1.070 -8.742 -1.757 1.00 0.00 C ATOM 276 CG PHE A 18 0.668 -9.008 -3.189 1.00 0.00 C ATOM 277 CD1 PHE A 18 0.910 -8.044 -4.173 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.049 -10.218 -3.531 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.535 -8.288 -5.499 1.00 0.00 C ATOM 280 CE2 PHE A 18 -0.326 -10.462 -4.857 1.00 0.00 C ATOM 281 CZ PHE A 18 -0.081 -9.496 -5.842 1.00 0.00 C ATOM 0 H PHE A 18 1.512 -10.467 -0.179 1.00 0.00 H new ATOM 0 HA PHE A 18 2.977 -9.558 -2.449 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.415 -9.289 -1.078 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.953 -7.683 -1.528 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.386 -7.111 -3.909 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.139 -10.962 -2.771 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.721 -7.543 -6.258 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.804 -11.394 -5.121 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.368 -9.684 -6.866 1.00 0.00 H new ATOM 291 N CYS A 19 3.305 -7.623 0.161 1.00 0.00 N ATOM 292 CA CYS A 19 4.108 -6.467 0.658 1.00 0.00 C ATOM 293 C CYS A 19 5.568 -6.883 0.863 1.00 0.00 C ATOM 294 O CYS A 19 6.391 -6.099 1.296 1.00 0.00 O ATOM 295 CB CYS A 19 3.470 -6.081 1.993 1.00 0.00 C ATOM 296 SG CYS A 19 1.691 -5.836 1.770 1.00 0.00 S ATOM 0 H CYS A 19 2.730 -8.087 0.865 1.00 0.00 H new ATOM 0 HA CYS A 19 4.110 -5.636 -0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.650 -6.862 2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.927 -5.169 2.375 1.00 0.00 H new ATOM 301 N ASP A 20 5.897 -8.109 0.559 1.00 0.00 N ATOM 302 CA ASP A 20 7.305 -8.572 0.738 1.00 0.00 C ATOM 303 C ASP A 20 7.909 -8.975 -0.611 1.00 0.00 C ATOM 304 O ASP A 20 8.911 -8.435 -1.038 1.00 0.00 O ATOM 305 CB ASP A 20 7.210 -9.782 1.668 1.00 0.00 C ATOM 306 CG ASP A 20 8.503 -9.903 2.475 1.00 0.00 C ATOM 307 OD1 ASP A 20 9.502 -9.354 2.042 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.471 -10.544 3.514 1.00 0.00 O ATOM 0 H ASP A 20 5.253 -8.811 0.194 1.00 0.00 H new ATOM 0 HA ASP A 20 7.946 -7.792 1.149 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.358 -9.673 2.339 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.044 -10.689 1.087 1.00 0.00 H new ATOM 313 N VAL A 21 7.306 -9.912 -1.288 1.00 0.00 N ATOM 314 CA VAL A 21 7.845 -10.339 -2.612 1.00 0.00 C ATOM 315 C VAL A 21 7.327 -9.402 -3.705 1.00 0.00 C ATOM 316 O VAL A 21 8.034 -9.058 -4.631 1.00 0.00 O ATOM 317 CB VAL A 21 7.307 -11.756 -2.819 1.00 0.00 C ATOM 318 CG1 VAL A 21 5.786 -11.702 -2.980 1.00 0.00 C ATOM 319 CG2 VAL A 21 7.932 -12.364 -4.079 1.00 0.00 C ATOM 0 H VAL A 21 6.464 -10.401 -0.983 1.00 0.00 H new ATOM 0 HA VAL A 21 8.934 -10.310 -2.651 1.00 0.00 H new ATOM 0 HB VAL A 21 7.562 -12.371 -1.956 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.400 -12.710 -3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.340 -11.270 -2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.533 -11.087 -3.843 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.548 -13.373 -4.225 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.678 -11.751 -4.943 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.016 -12.401 -3.966 1.00 0.00 H new ATOM 329 N ARG A 22 6.092 -8.990 -3.601 1.00 0.00 N ATOM 330 CA ARG A 22 5.513 -8.078 -4.627 1.00 0.00 C ATOM 331 C ARG A 22 5.520 -6.629 -4.125 1.00 0.00 C ATOM 332 O ARG A 22 5.049 -5.734 -4.793 1.00 0.00 O ATOM 333 CB ARG A 22 4.077 -8.572 -4.823 1.00 0.00 C ATOM 334 CG ARG A 22 3.792 -8.739 -6.318 1.00 0.00 C ATOM 335 CD ARG A 22 4.668 -9.858 -6.885 1.00 0.00 C ATOM 336 NE ARG A 22 4.152 -11.109 -6.260 1.00 0.00 N ATOM 337 CZ ARG A 22 3.097 -11.702 -6.749 1.00 0.00 C ATOM 338 NH1 ARG A 22 2.458 -11.181 -7.763 1.00 0.00 N ATOM 339 NH2 ARG A 22 2.671 -12.815 -6.215 1.00 0.00 N ATOM 0 H ARG A 22 5.457 -9.248 -2.845 1.00 0.00 H new ATOM 0 HA ARG A 22 6.083 -8.089 -5.556 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.934 -9.521 -4.307 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.375 -7.863 -4.385 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.739 -8.973 -6.474 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.992 -7.805 -6.843 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.597 -9.902 -7.972 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.718 -9.699 -6.640 1.00 0.00 H new ATOM 0 HE ARG A 22 4.625 -11.503 -5.447 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.783 -10.307 -8.176 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.634 -11.648 -8.141 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.162 -13.219 -5.418 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.847 -13.280 -6.595 1.00 0.00 H new ATOM 353 N GLN A 23 6.031 -6.396 -2.945 1.00 0.00 N ATOM 354 CA GLN A 23 6.048 -5.006 -2.392 1.00 0.00 C ATOM 355 C GLN A 23 6.367 -3.973 -3.482 1.00 0.00 C ATOM 356 O GLN A 23 5.955 -2.832 -3.403 1.00 0.00 O ATOM 357 CB GLN A 23 7.123 -5.019 -1.290 1.00 0.00 C ATOM 358 CG GLN A 23 8.528 -4.786 -1.871 1.00 0.00 C ATOM 359 CD GLN A 23 9.211 -6.130 -2.127 1.00 0.00 C ATOM 360 OE1 GLN A 23 8.743 -6.923 -2.919 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.311 -6.418 -1.485 1.00 0.00 N ATOM 0 H GLN A 23 6.438 -7.108 -2.338 1.00 0.00 H new ATOM 0 HA GLN A 23 5.074 -4.718 -1.996 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.900 -4.247 -0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.098 -5.975 -0.767 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.458 -4.220 -2.800 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.124 -4.191 -1.179 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.703 -5.751 -0.820 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.778 -7.310 -1.648 1.00 0.00 H new ATOM 370 N ARG A 24 7.099 -4.354 -4.494 1.00 0.00 N ATOM 371 CA ARG A 24 7.440 -3.376 -5.572 1.00 0.00 C ATOM 372 C ARG A 24 6.178 -2.947 -6.326 1.00 0.00 C ATOM 373 O ARG A 24 6.165 -1.945 -7.013 1.00 0.00 O ATOM 374 CB ARG A 24 8.389 -4.127 -6.507 1.00 0.00 C ATOM 375 CG ARG A 24 9.603 -4.620 -5.716 1.00 0.00 C ATOM 376 CD ARG A 24 10.730 -4.987 -6.684 1.00 0.00 C ATOM 377 NE ARG A 24 10.376 -6.344 -7.188 1.00 0.00 N ATOM 378 CZ ARG A 24 11.302 -7.127 -7.677 1.00 0.00 C ATOM 379 NH1 ARG A 24 12.542 -6.722 -7.738 1.00 0.00 N ATOM 380 NH2 ARG A 24 10.985 -8.317 -8.110 1.00 0.00 N ATOM 0 H ARG A 24 7.475 -5.294 -4.623 1.00 0.00 H new ATOM 0 HA ARG A 24 7.892 -2.469 -5.171 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.873 -4.971 -6.965 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.711 -3.473 -7.317 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.940 -3.846 -5.026 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.330 -5.487 -5.114 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.799 -4.268 -7.500 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.697 -4.992 -6.181 1.00 0.00 H new ATOM 0 HE ARG A 24 9.408 -6.663 -7.151 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.792 -5.791 -7.403 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.261 -7.336 -8.120 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.017 -8.634 -8.066 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.706 -8.929 -8.492 1.00 0.00 H new ATOM 394 N LEU A 25 5.122 -3.703 -6.214 1.00 0.00 N ATOM 395 CA LEU A 25 3.866 -3.348 -6.933 1.00 0.00 C ATOM 396 C LEU A 25 2.867 -2.670 -5.983 1.00 0.00 C ATOM 397 O LEU A 25 2.582 -1.496 -6.107 1.00 0.00 O ATOM 398 CB LEU A 25 3.322 -4.690 -7.432 1.00 0.00 C ATOM 399 CG LEU A 25 2.131 -4.452 -8.358 1.00 0.00 C ATOM 400 CD1 LEU A 25 2.445 -5.002 -9.751 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.901 -5.169 -7.795 1.00 0.00 C ATOM 0 H LEU A 25 5.074 -4.554 -5.654 1.00 0.00 H new ATOM 0 HA LEU A 25 4.036 -2.642 -7.746 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.103 -5.235 -7.962 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.019 -5.308 -6.586 1.00 0.00 H new ATOM 0 HG LEU A 25 1.933 -3.382 -8.427 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.594 -4.831 -10.410 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.323 -4.495 -10.153 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.643 -6.072 -9.684 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.049 -5.001 -8.454 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.102 -6.238 -7.727 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.675 -4.779 -6.803 1.00 0.00 H new ATOM 413 N MET A 26 2.333 -3.404 -5.042 1.00 0.00 N ATOM 414 CA MET A 26 1.346 -2.813 -4.083 1.00 0.00 C ATOM 415 C MET A 26 1.738 -1.380 -3.697 1.00 0.00 C ATOM 416 O MET A 26 0.902 -0.557 -3.380 1.00 0.00 O ATOM 417 CB MET A 26 1.415 -3.717 -2.851 1.00 0.00 C ATOM 418 CG MET A 26 0.361 -4.821 -2.953 1.00 0.00 C ATOM 419 SD MET A 26 -0.941 -4.525 -1.734 1.00 0.00 S ATOM 420 CE MET A 26 -0.422 -5.766 -0.526 1.00 0.00 C ATOM 0 H MET A 26 2.538 -4.392 -4.894 1.00 0.00 H new ATOM 0 HA MET A 26 0.347 -2.759 -4.517 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.408 -4.158 -2.768 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.251 -3.129 -1.948 1.00 0.00 H new ATOM 0 HG2 MET A 26 -0.064 -4.842 -3.957 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.821 -5.794 -2.781 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.604 -5.392 0.481 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.989 -6.684 -0.680 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.641 -5.972 -0.650 1.00 0.00 H new ATOM 430 N LYS A 27 3.007 -1.092 -3.705 1.00 0.00 N ATOM 431 CA LYS A 27 3.483 0.272 -3.321 1.00 0.00 C ATOM 432 C LYS A 27 2.570 1.384 -3.856 1.00 0.00 C ATOM 433 O LYS A 27 2.253 2.322 -3.151 1.00 0.00 O ATOM 434 CB LYS A 27 4.870 0.384 -3.953 1.00 0.00 C ATOM 435 CG LYS A 27 5.672 1.472 -3.236 1.00 0.00 C ATOM 436 CD LYS A 27 6.479 0.845 -2.097 1.00 0.00 C ATOM 437 CE LYS A 27 7.958 0.798 -2.484 1.00 0.00 C ATOM 438 NZ LYS A 27 8.690 0.729 -1.189 1.00 0.00 N ATOM 0 H LYS A 27 3.745 -1.747 -3.963 1.00 0.00 H new ATOM 0 HA LYS A 27 3.489 0.394 -2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.391 -0.571 -3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.780 0.623 -5.013 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.341 1.969 -3.939 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.000 2.235 -2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.350 1.425 -1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.114 -0.161 -1.890 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.176 -0.069 -3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.246 1.681 -3.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.713 0.694 -1.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.468 1.570 -0.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.400 -0.125 -0.672 1.00 0.00 H new ATOM 452 N ARG A 28 2.179 1.323 -5.101 1.00 0.00 N ATOM 453 CA ARG A 28 1.333 2.422 -5.660 1.00 0.00 C ATOM 454 C ARG A 28 -0.159 2.058 -5.732 1.00 0.00 C ATOM 455 O ARG A 28 -0.994 2.920 -5.924 1.00 0.00 O ATOM 456 CB ARG A 28 1.896 2.660 -7.064 1.00 0.00 C ATOM 457 CG ARG A 28 1.417 1.560 -8.017 1.00 0.00 C ATOM 458 CD ARG A 28 0.691 2.193 -9.206 1.00 0.00 C ATOM 459 NE ARG A 28 1.772 2.589 -10.151 1.00 0.00 N ATOM 460 CZ ARG A 28 2.472 1.673 -10.766 1.00 0.00 C ATOM 461 NH1 ARG A 28 2.235 0.407 -10.546 1.00 0.00 N ATOM 462 NH2 ARG A 28 3.413 2.024 -11.601 1.00 0.00 N ATOM 0 H ARG A 28 2.405 0.569 -5.750 1.00 0.00 H new ATOM 0 HA ARG A 28 1.373 3.305 -5.022 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.577 3.635 -7.432 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.985 2.673 -7.030 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.266 0.973 -8.367 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.750 0.875 -7.493 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.001 1.487 -9.669 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.103 3.056 -8.895 1.00 0.00 H new ATOM 0 HE ARG A 28 1.966 3.576 -10.318 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.502 0.131 -9.893 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.783 -0.306 -11.028 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.601 3.012 -11.772 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.960 1.310 -12.082 1.00 0.00 H new ATOM 476 N LEU A 29 -0.515 0.809 -5.612 1.00 0.00 N ATOM 477 CA LEU A 29 -1.967 0.458 -5.714 1.00 0.00 C ATOM 478 C LEU A 29 -2.557 0.032 -4.362 1.00 0.00 C ATOM 479 O LEU A 29 -3.759 0.044 -4.181 1.00 0.00 O ATOM 480 CB LEU A 29 -2.030 -0.698 -6.715 1.00 0.00 C ATOM 481 CG LEU A 29 -1.007 -1.762 -6.328 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.656 -3.146 -6.387 1.00 0.00 C ATOM 483 CD2 LEU A 29 0.170 -1.713 -7.301 1.00 0.00 C ATOM 0 H LEU A 29 0.120 0.027 -5.451 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.554 1.319 -6.032 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.031 -1.128 -6.727 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.828 -0.333 -7.722 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.653 -1.571 -5.315 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.923 -3.904 -6.110 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.496 -3.184 -5.694 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.012 -3.338 -7.399 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.902 -2.473 -7.026 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.187 -1.903 -8.313 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.636 -0.728 -7.259 1.00 0.00 H new ATOM 495 N CYS A 30 -1.746 -0.348 -3.413 1.00 0.00 N ATOM 496 CA CYS A 30 -2.312 -0.771 -2.095 1.00 0.00 C ATOM 497 C CYS A 30 -1.255 -0.678 -0.988 1.00 0.00 C ATOM 498 O CYS A 30 -0.957 -1.658 -0.334 1.00 0.00 O ATOM 499 CB CYS A 30 -2.728 -2.228 -2.302 1.00 0.00 C ATOM 500 SG CYS A 30 -4.421 -2.311 -2.937 1.00 0.00 S ATOM 0 H CYS A 30 -0.729 -0.385 -3.488 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.142 -0.135 -1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.046 -2.713 -3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.658 -2.771 -1.359 1.00 0.00 H new ATOM 505 N PRO A 31 -0.718 0.500 -0.816 1.00 0.00 N ATOM 506 CA PRO A 31 0.316 0.718 0.224 1.00 0.00 C ATOM 507 C PRO A 31 -0.316 0.812 1.618 1.00 0.00 C ATOM 508 O PRO A 31 0.326 0.562 2.619 1.00 0.00 O ATOM 509 CB PRO A 31 0.946 2.047 -0.175 1.00 0.00 C ATOM 510 CG PRO A 31 -0.107 2.766 -0.960 1.00 0.00 C ATOM 511 CD PRO A 31 -1.019 1.726 -1.564 1.00 0.00 C ATOM 0 HA PRO A 31 1.038 -0.097 0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.242 2.621 0.703 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.844 1.892 -0.772 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.670 3.441 -0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.348 3.376 -1.741 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.067 2.008 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.827 1.599 -2.629 1.00 0.00 H new ATOM 519 N ARG A 32 -1.568 1.173 1.694 1.00 0.00 N ATOM 520 CA ARG A 32 -2.235 1.288 3.024 1.00 0.00 C ATOM 521 C ARG A 32 -1.993 0.030 3.863 1.00 0.00 C ATOM 522 O ARG A 32 -1.845 0.093 5.067 1.00 0.00 O ATOM 523 CB ARG A 32 -3.723 1.426 2.709 1.00 0.00 C ATOM 524 CG ARG A 32 -4.023 2.855 2.262 1.00 0.00 C ATOM 525 CD ARG A 32 -5.334 3.320 2.901 1.00 0.00 C ATOM 526 NE ARG A 32 -5.103 4.745 3.273 1.00 0.00 N ATOM 527 CZ ARG A 32 -5.307 5.704 2.404 1.00 0.00 C ATOM 528 NH1 ARG A 32 -5.683 5.426 1.184 1.00 0.00 N ATOM 529 NH2 ARG A 32 -5.125 6.946 2.760 1.00 0.00 N ATOM 0 H ARG A 32 -2.159 1.394 0.892 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.850 2.131 3.597 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.006 0.723 1.926 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.316 1.178 3.589 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.208 3.518 2.553 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.098 2.900 1.176 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.167 3.225 2.205 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.580 2.719 3.777 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.783 4.976 4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.820 4.456 0.901 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.839 6.179 0.514 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.826 7.166 3.710 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.282 7.697 2.088 1.00 0.00 H new ATOM 543 N SER A 33 -1.977 -1.112 3.239 1.00 0.00 N ATOM 544 CA SER A 33 -1.771 -2.377 4.004 1.00 0.00 C ATOM 545 C SER A 33 -0.280 -2.662 4.223 1.00 0.00 C ATOM 546 O SER A 33 0.155 -2.912 5.329 1.00 0.00 O ATOM 547 CB SER A 33 -2.402 -3.465 3.136 1.00 0.00 C ATOM 548 OG SER A 33 -3.720 -3.072 2.776 1.00 0.00 O ATOM 0 H SER A 33 -2.097 -1.228 2.233 1.00 0.00 H new ATOM 0 HA SER A 33 -2.217 -2.324 4.997 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.801 -3.627 2.241 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.427 -4.410 3.678 1.00 0.00 H new ATOM 0 HG SER A 33 -4.370 -3.609 3.276 1.00 0.00 H new ATOM 554 N CYS A 34 0.506 -2.640 3.180 1.00 0.00 N ATOM 555 CA CYS A 34 1.964 -2.928 3.336 1.00 0.00 C ATOM 556 C CYS A 34 2.652 -1.845 4.173 1.00 0.00 C ATOM 557 O CYS A 34 3.816 -1.955 4.501 1.00 0.00 O ATOM 558 CB CYS A 34 2.524 -2.927 1.917 1.00 0.00 C ATOM 559 SG CYS A 34 1.544 -4.031 0.874 1.00 0.00 S ATOM 0 H CYS A 34 0.203 -2.436 2.228 1.00 0.00 H new ATOM 0 HA CYS A 34 2.132 -3.875 3.849 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.507 -1.916 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.565 -3.249 1.926 1.00 0.00 H new ATOM 564 N ASP A 35 1.953 -0.798 4.515 1.00 0.00 N ATOM 565 CA ASP A 35 2.586 0.284 5.324 1.00 0.00 C ATOM 566 C ASP A 35 3.656 0.998 4.494 1.00 0.00 C ATOM 567 O ASP A 35 4.529 1.659 5.021 1.00 0.00 O ATOM 568 CB ASP A 35 3.225 -0.431 6.517 1.00 0.00 C ATOM 569 CG ASP A 35 2.887 0.320 7.807 1.00 0.00 C ATOM 570 OD1 ASP A 35 3.511 1.339 8.056 1.00 0.00 O ATOM 571 OD2 ASP A 35 2.010 -0.135 8.523 1.00 0.00 O ATOM 0 H ASP A 35 0.975 -0.644 4.271 1.00 0.00 H new ATOM 0 HA ASP A 35 1.866 1.039 5.641 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.862 -1.457 6.576 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.306 -0.482 6.387 1.00 0.00 H new ATOM 576 N PHE A 36 3.593 0.870 3.197 1.00 0.00 N ATOM 577 CA PHE A 36 4.606 1.539 2.331 1.00 0.00 C ATOM 578 C PHE A 36 4.638 3.048 2.609 1.00 0.00 C ATOM 579 O PHE A 36 5.564 3.736 2.227 1.00 0.00 O ATOM 580 CB PHE A 36 4.149 1.256 0.896 1.00 0.00 C ATOM 581 CG PHE A 36 4.364 -0.209 0.566 1.00 0.00 C ATOM 582 CD1 PHE A 36 5.451 -0.909 1.110 1.00 0.00 C ATOM 583 CD2 PHE A 36 3.468 -0.868 -0.286 1.00 0.00 C ATOM 584 CE1 PHE A 36 5.638 -2.262 0.802 1.00 0.00 C ATOM 585 CE2 PHE A 36 3.658 -2.220 -0.594 1.00 0.00 C ATOM 586 CZ PHE A 36 4.742 -2.917 -0.050 1.00 0.00 C ATOM 0 H PHE A 36 2.884 0.331 2.699 1.00 0.00 H new ATOM 0 HA PHE A 36 5.615 1.170 2.515 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.096 1.513 0.783 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.706 1.881 0.198 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.144 -0.404 1.767 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.630 -0.332 -0.706 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.474 -2.800 1.222 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.967 -2.726 -1.252 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.887 -3.960 -0.288 1.00 0.00 H new ATOM 596 N CYS A 37 3.644 3.568 3.277 1.00 0.00 N ATOM 597 CA CYS A 37 3.635 5.029 3.582 1.00 0.00 C ATOM 598 C CYS A 37 3.525 5.254 5.093 1.00 0.00 C ATOM 599 O CYS A 37 4.183 6.113 5.645 1.00 0.00 O ATOM 600 CB CYS A 37 2.402 5.582 2.870 1.00 0.00 C ATOM 601 SG CYS A 37 2.783 7.219 2.197 1.00 0.00 S ATOM 602 OXT CYS A 37 2.709 4.512 5.792 1.00 0.00 O ATOM 0 H CYS A 37 2.839 3.046 3.624 1.00 0.00 H new ATOM 0 HA CYS A 37 4.549 5.521 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.098 4.909 2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.565 5.648 3.566 1.00 0.00 H new ATOM 0 HG CYS A 37 1.736 7.692 1.588 1.00 0.00 H new