USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=6 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= 0.173 USER MOD Set 1.2: A 33 SER OG : rot -100:sc= -1.6 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.225) USER MOD Single : A 23 GLN : amide:sc= -0.331 K(o=-0.33,f=-1.7!) USER MOD Single : A 26 MET CE :methyl -157:sc= -2.27 (180deg=-4.51!) 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 -1.731 6.021 -1.692 1.00 0.00 N ATOM 40 CA LEU A 4 -3.086 5.426 -1.506 1.00 0.00 C ATOM 41 C LEU A 4 -3.237 4.170 -2.364 1.00 0.00 C ATOM 42 O LEU A 4 -2.437 3.902 -3.239 1.00 0.00 O ATOM 43 CB LEU A 4 -4.068 6.518 -1.949 1.00 0.00 C ATOM 44 CG LEU A 4 -4.180 6.541 -3.477 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.222 7.582 -3.893 1.00 0.00 C ATOM 46 CD2 LEU A 4 -2.824 6.904 -4.088 1.00 0.00 C ATOM 0 HA LEU A 4 -3.265 5.120 -0.475 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.048 6.336 -1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.731 7.489 -1.587 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.483 5.556 -3.833 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.304 7.601 -4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.188 7.322 -3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.917 8.565 -3.535 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.907 6.919 -5.175 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.517 7.888 -3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.081 6.163 -3.791 1.00 0.00 H new ATOM 58 N ASP A 5 -4.258 3.400 -2.118 1.00 0.00 N ATOM 59 CA ASP A 5 -4.468 2.159 -2.912 1.00 0.00 C ATOM 60 C ASP A 5 -5.532 2.401 -3.987 1.00 0.00 C ATOM 61 O ASP A 5 -6.044 3.494 -4.127 1.00 0.00 O ATOM 62 CB ASP A 5 -4.946 1.124 -1.895 1.00 0.00 C ATOM 63 CG ASP A 5 -6.312 1.538 -1.345 1.00 0.00 C ATOM 64 OD1 ASP A 5 -7.277 1.454 -2.086 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.370 1.930 -0.191 1.00 0.00 O ATOM 0 H ASP A 5 -4.959 3.577 -1.398 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.566 1.832 -3.430 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.014 0.143 -2.364 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.226 1.039 -1.081 1.00 0.00 H new ATOM 70 N ARG A 6 -5.866 1.397 -4.751 1.00 0.00 N ATOM 71 CA ARG A 6 -6.895 1.597 -5.817 1.00 0.00 C ATOM 72 C ARG A 6 -7.870 0.417 -5.864 1.00 0.00 C ATOM 73 O ARG A 6 -8.635 0.271 -6.797 1.00 0.00 O ATOM 74 CB ARG A 6 -6.102 1.686 -7.119 1.00 0.00 C ATOM 75 CG ARG A 6 -5.325 0.388 -7.334 1.00 0.00 C ATOM 76 CD ARG A 6 -4.324 0.578 -8.474 1.00 0.00 C ATOM 77 NE ARG A 6 -5.134 1.095 -9.612 1.00 0.00 N ATOM 78 CZ ARG A 6 -4.556 1.730 -10.598 1.00 0.00 C ATOM 79 NH1 ARG A 6 -3.267 1.938 -10.582 1.00 0.00 N ATOM 80 NH2 ARG A 6 -5.272 2.161 -11.602 1.00 0.00 N ATOM 0 H ARG A 6 -5.477 0.456 -4.687 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.496 2.488 -5.638 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.777 1.861 -7.957 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.415 2.531 -7.081 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.802 0.108 -6.419 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.012 -0.425 -7.570 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.538 1.281 -8.197 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.835 -0.362 -8.731 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.144 0.953 -9.622 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.706 1.605 -9.798 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.821 2.434 -11.354 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.279 2.002 -11.615 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.824 2.657 -12.372 1.00 0.00 H new ATOM 94 N ILE A 7 -7.858 -0.424 -4.867 1.00 0.00 N ATOM 95 CA ILE A 7 -8.793 -1.586 -4.863 1.00 0.00 C ATOM 96 C ILE A 7 -8.971 -2.116 -3.439 1.00 0.00 C ATOM 97 O ILE A 7 -8.208 -1.800 -2.548 1.00 0.00 O ATOM 98 CB ILE A 7 -8.128 -2.645 -5.747 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.642 -2.743 -5.399 1.00 0.00 C ATOM 100 CG2 ILE A 7 -8.280 -2.259 -7.219 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.975 -3.779 -6.307 1.00 0.00 C ATOM 0 H ILE A 7 -7.243 -0.358 -4.056 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.783 -1.315 -5.231 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.608 -3.608 -5.574 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.163 -1.772 -5.524 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.520 -3.027 -4.354 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.805 -3.015 -7.844 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.339 -2.193 -7.470 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.804 -1.294 -7.393 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.916 -3.850 -6.061 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.448 -4.750 -6.160 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.086 -3.475 -7.348 1.00 0.00 H new ATOM 113 N PHE A 8 -9.972 -2.922 -3.218 1.00 0.00 N ATOM 114 CA PHE A 8 -10.195 -3.475 -1.852 1.00 0.00 C ATOM 115 C PHE A 8 -9.547 -4.857 -1.737 1.00 0.00 C ATOM 116 O PHE A 8 -10.121 -5.779 -1.192 1.00 0.00 O ATOM 117 CB PHE A 8 -11.716 -3.576 -1.707 1.00 0.00 C ATOM 118 CG PHE A 8 -12.165 -2.750 -0.525 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.580 -1.501 -0.282 1.00 0.00 C ATOM 120 CD2 PHE A 8 -13.169 -3.230 0.325 1.00 0.00 C ATOM 121 CE1 PHE A 8 -11.996 -0.734 0.812 1.00 0.00 C ATOM 122 CE2 PHE A 8 -13.585 -2.462 1.420 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.999 -1.214 1.662 1.00 0.00 C ATOM 0 H PHE A 8 -10.645 -3.222 -3.923 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.756 -2.851 -1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.203 -3.224 -2.616 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.011 -4.616 -1.570 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.808 -1.130 -0.939 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.622 -4.192 0.136 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.543 0.228 1.000 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.358 -2.833 2.077 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.321 -0.621 2.505 1.00 0.00 H new ATOM 133 N VAL A 9 -8.355 -5.006 -2.249 1.00 0.00 N ATOM 134 CA VAL A 9 -7.669 -6.327 -2.173 1.00 0.00 C ATOM 135 C VAL A 9 -6.252 -6.147 -1.605 1.00 0.00 C ATOM 136 O VAL A 9 -5.437 -7.048 -1.649 1.00 0.00 O ATOM 137 CB VAL A 9 -7.663 -6.841 -3.629 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.264 -7.308 -4.055 1.00 0.00 C ATOM 139 CG2 VAL A 9 -8.639 -8.016 -3.749 1.00 0.00 C ATOM 0 H VAL A 9 -7.827 -4.269 -2.717 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.163 -7.038 -1.511 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.963 -6.021 -4.281 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.297 -7.663 -5.085 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.564 -6.476 -3.980 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.936 -8.117 -3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.640 -8.385 -4.775 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.330 -8.816 -3.076 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.642 -7.684 -3.481 1.00 0.00 H new ATOM 149 N CYS A 10 -5.954 -4.994 -1.066 1.00 0.00 N ATOM 150 CA CYS A 10 -4.592 -4.774 -0.493 1.00 0.00 C ATOM 151 C CYS A 10 -4.379 -5.701 0.706 1.00 0.00 C ATOM 152 O CYS A 10 -3.458 -6.492 0.736 1.00 0.00 O ATOM 153 CB CYS A 10 -4.558 -3.312 -0.039 1.00 0.00 C ATOM 154 SG CYS A 10 -5.226 -2.231 -1.331 1.00 0.00 S ATOM 0 H CYS A 10 -6.590 -4.199 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.808 -4.985 -1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.138 -3.196 0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.534 -3.021 0.193 1.00 0.00 H new ATOM 159 N THR A 11 -5.226 -5.609 1.694 1.00 0.00 N ATOM 160 CA THR A 11 -5.072 -6.485 2.890 1.00 0.00 C ATOM 161 C THR A 11 -4.836 -7.932 2.455 1.00 0.00 C ATOM 162 O THR A 11 -3.876 -8.561 2.852 1.00 0.00 O ATOM 163 CB THR A 11 -6.395 -6.365 3.649 1.00 0.00 C ATOM 164 OG1 THR A 11 -7.092 -5.208 3.209 1.00 0.00 O ATOM 165 CG2 THR A 11 -6.117 -6.261 5.149 1.00 0.00 C ATOM 0 H THR A 11 -6.017 -4.966 1.725 1.00 0.00 H new ATOM 0 HA THR A 11 -4.222 -6.193 3.507 1.00 0.00 H new ATOM 0 HB THR A 11 -7.005 -7.248 3.457 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.940 -5.133 3.694 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.060 -6.176 5.689 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.587 -7.153 5.483 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.505 -5.380 5.345 1.00 0.00 H new ATOM 173 N SER A 12 -5.705 -8.465 1.639 1.00 0.00 N ATOM 174 CA SER A 12 -5.528 -9.872 1.180 1.00 0.00 C ATOM 175 C SER A 12 -4.100 -10.081 0.668 1.00 0.00 C ATOM 176 O SER A 12 -3.489 -11.106 0.902 1.00 0.00 O ATOM 177 CB SER A 12 -6.539 -10.050 0.048 1.00 0.00 C ATOM 178 OG SER A 12 -6.079 -11.064 -0.836 1.00 0.00 O ATOM 0 H SER A 12 -6.528 -7.988 1.271 1.00 0.00 H new ATOM 0 HA SER A 12 -5.687 -10.594 1.981 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.514 -10.320 0.454 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.667 -9.112 -0.492 1.00 0.00 H new ATOM 0 HG SER A 12 -6.726 -11.182 -1.563 1.00 0.00 H new ATOM 184 N TRP A 13 -3.561 -9.116 -0.027 1.00 0.00 N ATOM 185 CA TRP A 13 -2.170 -9.261 -0.547 1.00 0.00 C ATOM 186 C TRP A 13 -1.178 -9.268 0.617 1.00 0.00 C ATOM 187 O TRP A 13 -0.266 -10.070 0.667 1.00 0.00 O ATOM 188 CB TRP A 13 -1.947 -8.038 -1.440 1.00 0.00 C ATOM 189 CG TRP A 13 -2.398 -8.344 -2.834 1.00 0.00 C ATOM 190 CD1 TRP A 13 -2.389 -9.572 -3.403 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.919 -7.430 -3.844 1.00 0.00 C ATOM 192 NE1 TRP A 13 -2.876 -9.471 -4.693 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.217 -8.172 -5.012 1.00 0.00 C ATOM 194 CE3 TRP A 13 -3.163 -6.045 -3.860 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.738 -7.563 -6.152 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.687 -5.427 -5.009 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.974 -6.186 -6.151 1.00 0.00 C ATOM 0 H TRP A 13 -4.022 -8.236 -0.257 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.026 -10.191 -1.096 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.499 -7.184 -1.048 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.892 -7.763 -1.441 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.056 -10.482 -2.927 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.972 -10.261 -5.332 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.946 -5.452 -2.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.958 -8.152 -7.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.869 -4.362 -5.011 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.378 -5.707 -7.031 1.00 0.00 H new ATOM 208 N ALA A 14 -1.351 -8.380 1.557 1.00 0.00 N ATOM 209 CA ALA A 14 -0.422 -8.335 2.721 1.00 0.00 C ATOM 210 C ALA A 14 -0.250 -9.737 3.316 1.00 0.00 C ATOM 211 O ALA A 14 0.842 -10.152 3.648 1.00 0.00 O ATOM 212 CB ALA A 14 -1.099 -7.404 3.728 1.00 0.00 C ATOM 0 H ALA A 14 -2.096 -7.683 1.569 1.00 0.00 H new ATOM 0 HA ALA A 14 0.572 -7.985 2.444 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.476 -7.317 4.618 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.232 -6.419 3.280 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.071 -7.812 4.004 1.00 0.00 H new ATOM 218 N ARG A 15 -1.323 -10.466 3.455 1.00 0.00 N ATOM 219 CA ARG A 15 -1.226 -11.840 4.029 1.00 0.00 C ATOM 220 C ARG A 15 -0.837 -12.843 2.939 1.00 0.00 C ATOM 221 O ARG A 15 -0.464 -13.966 3.218 1.00 0.00 O ATOM 222 CB ARG A 15 -2.628 -12.144 4.560 1.00 0.00 C ATOM 223 CG ARG A 15 -2.775 -11.559 5.964 1.00 0.00 C ATOM 224 CD ARG A 15 -1.940 -12.381 6.947 1.00 0.00 C ATOM 225 NE ARG A 15 -1.995 -11.626 8.228 1.00 0.00 N ATOM 226 CZ ARG A 15 -3.080 -11.645 8.954 1.00 0.00 C ATOM 227 NH1 ARG A 15 -4.123 -12.323 8.558 1.00 0.00 N ATOM 228 NH2 ARG A 15 -3.121 -10.987 10.080 1.00 0.00 N ATOM 0 H ARG A 15 -2.264 -10.170 3.196 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.468 -11.910 4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.381 -11.719 3.896 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.795 -13.221 4.583 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.448 -10.519 5.973 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.823 -11.566 6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.345 -13.386 7.064 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.913 -12.490 6.597 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.183 -11.093 8.540 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.092 -12.840 7.679 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.969 -12.336 9.127 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.306 -10.459 10.392 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.968 -11.001 10.648 1.00 0.00 H new ATOM 242 N LYS A 16 -0.923 -12.446 1.700 1.00 0.00 N ATOM 243 CA LYS A 16 -0.562 -13.372 0.589 1.00 0.00 C ATOM 244 C LYS A 16 0.929 -13.237 0.256 1.00 0.00 C ATOM 245 O LYS A 16 1.412 -13.787 -0.713 1.00 0.00 O ATOM 246 CB LYS A 16 -1.436 -12.921 -0.588 1.00 0.00 C ATOM 247 CG LYS A 16 -1.088 -13.716 -1.852 1.00 0.00 C ATOM 248 CD LYS A 16 -1.252 -15.217 -1.591 1.00 0.00 C ATOM 249 CE LYS A 16 -0.457 -16.005 -2.637 1.00 0.00 C ATOM 250 NZ LYS A 16 -1.179 -15.794 -3.925 1.00 0.00 N ATOM 0 H LYS A 16 -1.228 -11.518 1.408 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.729 -14.420 0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.488 -13.061 -0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.290 -11.856 -0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.735 -13.409 -2.674 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.063 -13.501 -2.156 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.900 -15.464 -0.589 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.306 -15.492 -1.636 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.571 -15.648 -2.700 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.412 -17.063 -2.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.817 -16.459 -4.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.196 -15.958 -3.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.027 -14.819 -4.252 1.00 0.00 H new ATOM 264 N GLY A 17 1.662 -12.507 1.053 1.00 0.00 N ATOM 265 CA GLY A 17 3.117 -12.334 0.777 1.00 0.00 C ATOM 266 C GLY A 17 3.279 -11.406 -0.425 1.00 0.00 C ATOM 267 O GLY A 17 4.044 -11.668 -1.332 1.00 0.00 O ATOM 0 H GLY A 17 1.317 -12.024 1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.620 -11.915 1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.581 -13.299 0.575 1.00 0.00 H new ATOM 271 N PHE A 18 2.546 -10.329 -0.439 1.00 0.00 N ATOM 272 CA PHE A 18 2.626 -9.378 -1.582 1.00 0.00 C ATOM 273 C PHE A 18 3.321 -8.085 -1.159 1.00 0.00 C ATOM 274 O PHE A 18 3.905 -7.389 -1.967 1.00 0.00 O ATOM 275 CB PHE A 18 1.170 -9.087 -1.927 1.00 0.00 C ATOM 276 CG PHE A 18 0.956 -9.207 -3.412 1.00 0.00 C ATOM 277 CD1 PHE A 18 1.189 -10.425 -4.059 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.512 -8.099 -4.138 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.978 -10.534 -5.438 1.00 0.00 C ATOM 280 CE2 PHE A 18 0.301 -8.207 -5.517 1.00 0.00 C ATOM 281 CZ PHE A 18 0.532 -9.426 -6.167 1.00 0.00 C ATOM 0 H PHE A 18 1.891 -10.065 0.297 1.00 0.00 H new ATOM 0 HA PHE A 18 3.193 -9.786 -2.419 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.517 -9.783 -1.400 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.902 -8.084 -1.593 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.531 -11.280 -3.495 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.332 -7.160 -3.635 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.159 -11.473 -5.940 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.040 -7.351 -6.080 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.366 -9.511 -7.231 1.00 0.00 H new ATOM 291 N CYS A 19 3.241 -7.745 0.095 1.00 0.00 N ATOM 292 CA CYS A 19 3.873 -6.481 0.564 1.00 0.00 C ATOM 293 C CYS A 19 5.380 -6.659 0.774 1.00 0.00 C ATOM 294 O CYS A 19 6.125 -5.698 0.805 1.00 0.00 O ATOM 295 CB CYS A 19 3.182 -6.166 1.890 1.00 0.00 C ATOM 296 SG CYS A 19 1.649 -5.266 1.566 1.00 0.00 S ATOM 0 H CYS A 19 2.765 -8.287 0.816 1.00 0.00 H new ATOM 0 HA CYS A 19 3.760 -5.679 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.968 -7.088 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.840 -5.571 2.524 1.00 0.00 H new ATOM 301 N ASP A 20 5.840 -7.870 0.925 1.00 0.00 N ATOM 302 CA ASP A 20 7.301 -8.083 1.140 1.00 0.00 C ATOM 303 C ASP A 20 7.917 -8.822 -0.051 1.00 0.00 C ATOM 304 O ASP A 20 9.078 -8.649 -0.366 1.00 0.00 O ATOM 305 CB ASP A 20 7.396 -8.933 2.407 1.00 0.00 C ATOM 306 CG ASP A 20 7.655 -8.025 3.610 1.00 0.00 C ATOM 307 OD1 ASP A 20 6.891 -7.092 3.800 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.614 -8.277 4.322 1.00 0.00 O ATOM 0 H ASP A 20 5.272 -8.717 0.909 1.00 0.00 H new ATOM 0 HA ASP A 20 7.842 -7.142 1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.472 -9.493 2.552 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.199 -9.663 2.309 1.00 0.00 H new ATOM 313 N VAL A 21 7.153 -9.641 -0.718 1.00 0.00 N ATOM 314 CA VAL A 21 7.704 -10.384 -1.888 1.00 0.00 C ATOM 315 C VAL A 21 7.424 -9.597 -3.178 1.00 0.00 C ATOM 316 O VAL A 21 8.286 -9.437 -4.020 1.00 0.00 O ATOM 317 CB VAL A 21 6.977 -11.745 -1.858 1.00 0.00 C ATOM 318 CG1 VAL A 21 6.369 -12.082 -3.226 1.00 0.00 C ATOM 319 CG2 VAL A 21 7.976 -12.840 -1.475 1.00 0.00 C ATOM 0 H VAL A 21 6.173 -9.829 -0.505 1.00 0.00 H new ATOM 0 HA VAL A 21 8.785 -10.520 -1.850 1.00 0.00 H new ATOM 0 HB VAL A 21 6.171 -11.686 -1.126 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.864 -13.046 -3.172 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.650 -11.311 -3.505 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.160 -12.128 -3.974 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.468 -13.804 -1.452 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.781 -12.871 -2.209 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.391 -12.625 -0.490 1.00 0.00 H new ATOM 329 N ARG A 22 6.224 -9.111 -3.334 1.00 0.00 N ATOM 330 CA ARG A 22 5.878 -8.339 -4.564 1.00 0.00 C ATOM 331 C ARG A 22 6.031 -6.834 -4.319 1.00 0.00 C ATOM 332 O ARG A 22 5.756 -6.037 -5.189 1.00 0.00 O ATOM 333 CB ARG A 22 4.419 -8.690 -4.856 1.00 0.00 C ATOM 334 CG ARG A 22 4.348 -10.079 -5.493 1.00 0.00 C ATOM 335 CD ARG A 22 4.913 -10.019 -6.913 1.00 0.00 C ATOM 336 NE ARG A 22 3.924 -9.216 -7.682 1.00 0.00 N ATOM 337 CZ ARG A 22 4.259 -8.690 -8.828 1.00 0.00 C ATOM 338 NH1 ARG A 22 5.467 -8.853 -9.300 1.00 0.00 N ATOM 339 NH2 ARG A 22 3.387 -7.994 -9.504 1.00 0.00 N ATOM 0 H ARG A 22 5.464 -9.215 -2.661 1.00 0.00 H new ATOM 0 HA ARG A 22 6.534 -8.587 -5.399 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.837 -8.670 -3.934 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.982 -7.948 -5.525 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.913 -10.794 -4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.316 -10.428 -5.515 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.898 -9.553 -6.927 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.027 -11.017 -7.336 1.00 0.00 H new ATOM 0 HE ARG A 22 2.983 -9.077 -7.313 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.152 -9.393 -8.772 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.724 -8.440 -10.196 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.445 -7.862 -9.136 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.647 -7.582 -10.400 1.00 0.00 H new ATOM 353 N GLN A 23 6.453 -6.457 -3.136 1.00 0.00 N ATOM 354 CA GLN A 23 6.629 -5.002 -2.782 1.00 0.00 C ATOM 355 C GLN A 23 6.744 -4.104 -4.023 1.00 0.00 C ATOM 356 O GLN A 23 6.077 -3.094 -4.128 1.00 0.00 O ATOM 357 CB GLN A 23 7.927 -4.936 -1.962 1.00 0.00 C ATOM 358 CG GLN A 23 8.930 -5.987 -2.457 1.00 0.00 C ATOM 359 CD GLN A 23 10.318 -5.356 -2.577 1.00 0.00 C ATOM 360 OE1 GLN A 23 10.441 -4.180 -2.859 1.00 0.00 O ATOM 361 NE2 GLN A 23 11.376 -6.091 -2.371 1.00 0.00 N ATOM 0 H GLN A 23 6.689 -7.104 -2.384 1.00 0.00 H new ATOM 0 HA GLN A 23 5.762 -4.637 -2.232 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.365 -3.941 -2.042 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.707 -5.103 -0.908 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.961 -6.829 -1.765 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.613 -6.380 -3.423 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.273 -7.078 -2.134 1.00 0.00 H new ATOM 0 HE22 GLN A 23 12.306 -5.679 -2.447 1.00 0.00 H new ATOM 370 N ARG A 24 7.584 -4.452 -4.958 1.00 0.00 N ATOM 371 CA ARG A 24 7.736 -3.604 -6.178 1.00 0.00 C ATOM 372 C ARG A 24 6.368 -3.221 -6.762 1.00 0.00 C ATOM 373 O ARG A 24 6.217 -2.184 -7.376 1.00 0.00 O ATOM 374 CB ARG A 24 8.509 -4.475 -7.167 1.00 0.00 C ATOM 375 CG ARG A 24 9.969 -4.582 -6.725 1.00 0.00 C ATOM 376 CD ARG A 24 10.693 -5.602 -7.605 1.00 0.00 C ATOM 377 NE ARG A 24 10.461 -6.914 -6.940 1.00 0.00 N ATOM 378 CZ ARG A 24 11.141 -7.237 -5.874 1.00 0.00 C ATOM 379 NH1 ARG A 24 12.024 -6.412 -5.382 1.00 0.00 N ATOM 380 NH2 ARG A 24 10.933 -8.388 -5.296 1.00 0.00 N ATOM 0 H ARG A 24 8.172 -5.285 -4.932 1.00 0.00 H new ATOM 0 HA ARG A 24 8.249 -2.668 -5.956 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.061 -5.467 -7.220 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.452 -4.045 -8.167 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.456 -3.610 -6.801 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.023 -4.885 -5.679 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.298 -5.599 -8.621 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.757 -5.378 -7.676 1.00 0.00 H new ATOM 0 HE ARG A 24 9.769 -7.561 -7.318 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.185 -5.510 -5.831 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.553 -6.669 -4.549 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.241 -9.032 -5.677 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.463 -8.643 -4.463 1.00 0.00 H new ATOM 394 N LEU A 25 5.376 -4.053 -6.591 1.00 0.00 N ATOM 395 CA LEU A 25 4.030 -3.736 -7.156 1.00 0.00 C ATOM 396 C LEU A 25 3.089 -3.170 -6.086 1.00 0.00 C ATOM 397 O LEU A 25 2.234 -2.361 -6.376 1.00 0.00 O ATOM 398 CB LEU A 25 3.490 -5.068 -7.674 1.00 0.00 C ATOM 399 CG LEU A 25 2.045 -4.877 -8.140 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.940 -5.201 -9.630 1.00 0.00 C ATOM 401 CD2 LEU A 25 1.123 -5.811 -7.354 1.00 0.00 C ATOM 0 H LEU A 25 5.438 -4.937 -6.086 1.00 0.00 H new ATOM 0 HA LEU A 25 4.100 -2.979 -7.937 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.106 -5.428 -8.498 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.535 -5.823 -6.889 1.00 0.00 H new ATOM 0 HG LEU A 25 1.747 -3.843 -7.969 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.910 -5.065 -9.960 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.593 -4.535 -10.194 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.241 -6.235 -9.800 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.095 -5.673 -7.688 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.423 -6.845 -7.522 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.193 -5.581 -6.291 1.00 0.00 H new ATOM 413 N MET A 26 3.223 -3.590 -4.860 1.00 0.00 N ATOM 414 CA MET A 26 2.309 -3.074 -3.794 1.00 0.00 C ATOM 415 C MET A 26 2.728 -1.671 -3.335 1.00 0.00 C ATOM 416 O MET A 26 2.693 -1.362 -2.159 1.00 0.00 O ATOM 417 CB MET A 26 2.455 -4.067 -2.643 1.00 0.00 C ATOM 418 CG MET A 26 1.475 -5.224 -2.837 1.00 0.00 C ATOM 419 SD MET A 26 -0.219 -4.624 -2.618 1.00 0.00 S ATOM 420 CE MET A 26 -0.357 -4.978 -0.848 1.00 0.00 C ATOM 0 H MET A 26 3.921 -4.265 -4.547 1.00 0.00 H new ATOM 0 HA MET A 26 1.282 -2.989 -4.151 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.477 -4.445 -2.603 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.262 -3.569 -1.693 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.594 -5.653 -3.832 1.00 0.00 H new ATOM 0 HG3 MET A 26 1.686 -6.018 -2.120 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.408 -5.077 -0.578 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.165 -5.908 -0.621 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.089 -4.163 -0.278 1.00 0.00 H new ATOM 430 N LYS A 27 3.129 -0.821 -4.237 1.00 0.00 N ATOM 431 CA LYS A 27 3.549 0.547 -3.828 1.00 0.00 C ATOM 432 C LYS A 27 2.574 1.613 -4.342 1.00 0.00 C ATOM 433 O LYS A 27 2.262 2.563 -3.651 1.00 0.00 O ATOM 434 CB LYS A 27 4.927 0.735 -4.464 1.00 0.00 C ATOM 435 CG LYS A 27 5.518 2.071 -4.012 1.00 0.00 C ATOM 436 CD LYS A 27 6.882 1.832 -3.360 1.00 0.00 C ATOM 437 CE LYS A 27 7.029 2.742 -2.138 1.00 0.00 C ATOM 438 NZ LYS A 27 8.482 2.712 -1.814 1.00 0.00 N ATOM 0 H LYS A 27 3.184 -1.013 -5.237 1.00 0.00 H new ATOM 0 HA LYS A 27 3.567 0.654 -2.743 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.587 -0.083 -4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.844 0.710 -5.551 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.623 2.741 -4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.846 2.558 -3.305 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.977 0.788 -3.063 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.679 2.034 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.693 3.756 -2.357 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.430 2.381 -1.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.665 3.313 -0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.771 1.735 -1.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.026 3.067 -2.626 1.00 0.00 H new ATOM 452 N ARG A 28 2.124 1.491 -5.562 1.00 0.00 N ATOM 453 CA ARG A 28 1.210 2.532 -6.127 1.00 0.00 C ATOM 454 C ARG A 28 -0.261 2.099 -6.115 1.00 0.00 C ATOM 455 O ARG A 28 -1.147 2.915 -6.272 1.00 0.00 O ATOM 456 CB ARG A 28 1.679 2.713 -7.569 1.00 0.00 C ATOM 457 CG ARG A 28 3.197 2.913 -7.606 1.00 0.00 C ATOM 458 CD ARG A 28 3.519 4.405 -7.703 1.00 0.00 C ATOM 459 NE ARG A 28 4.775 4.468 -8.501 1.00 0.00 N ATOM 460 CZ ARG A 28 5.565 5.504 -8.407 1.00 0.00 C ATOM 461 NH1 ARG A 28 5.260 6.496 -7.615 1.00 0.00 N ATOM 462 NH2 ARG A 28 6.664 5.547 -9.108 1.00 0.00 N ATOM 0 H ARG A 28 2.347 0.720 -6.191 1.00 0.00 H new ATOM 0 HA ARG A 28 1.254 3.445 -5.533 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.405 1.840 -8.161 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.180 3.572 -8.017 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.651 2.491 -6.709 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.622 2.383 -8.458 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.712 4.954 -8.189 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.654 4.846 -6.716 1.00 0.00 H new ATOM 0 HE ARG A 28 5.019 3.698 -9.124 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.401 6.465 -7.066 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.881 7.302 -7.546 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.904 4.773 -9.727 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.283 6.355 -9.037 1.00 0.00 H new ATOM 476 N LEU A 29 -0.538 0.836 -5.972 1.00 0.00 N ATOM 477 CA LEU A 29 -1.971 0.399 -6.003 1.00 0.00 C ATOM 478 C LEU A 29 -2.498 -0.007 -4.618 1.00 0.00 C ATOM 479 O LEU A 29 -3.690 -0.003 -4.388 1.00 0.00 O ATOM 480 CB LEU A 29 -2.012 -0.795 -6.960 1.00 0.00 C ATOM 481 CG LEU A 29 -0.819 -1.714 -6.705 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.251 -3.171 -6.872 1.00 0.00 C ATOM 483 CD2 LEU A 29 0.287 -1.390 -7.710 1.00 0.00 C ATOM 0 H LEU A 29 0.148 0.093 -5.837 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.611 1.220 -6.327 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.942 -1.347 -6.825 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.997 -0.444 -7.992 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.449 -1.563 -5.691 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.399 -3.826 -6.690 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.043 -3.400 -6.159 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.619 -3.327 -7.886 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.142 -2.043 -7.533 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.085 -1.545 -8.723 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.593 -0.351 -7.591 1.00 0.00 H new ATOM 495 N CYS A 30 -1.648 -0.368 -3.695 1.00 0.00 N ATOM 496 CA CYS A 30 -2.166 -0.774 -2.351 1.00 0.00 C ATOM 497 C CYS A 30 -1.144 -0.473 -1.246 1.00 0.00 C ATOM 498 O CYS A 30 -0.812 -1.338 -0.461 1.00 0.00 O ATOM 499 CB CYS A 30 -2.397 -2.283 -2.461 1.00 0.00 C ATOM 500 SG CYS A 30 -4.104 -2.615 -2.969 1.00 0.00 S ATOM 0 H CYS A 30 -0.635 -0.400 -3.807 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.072 -0.228 -2.088 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.704 -2.713 -3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.195 -2.761 -1.502 1.00 0.00 H new ATOM 505 N PRO A 31 -0.685 0.749 -1.215 1.00 0.00 N ATOM 506 CA PRO A 31 0.298 1.163 -0.188 1.00 0.00 C ATOM 507 C PRO A 31 -0.408 1.466 1.141 1.00 0.00 C ATOM 508 O PRO A 31 0.224 1.738 2.143 1.00 0.00 O ATOM 509 CB PRO A 31 0.904 2.434 -0.770 1.00 0.00 C ATOM 510 CG PRO A 31 -0.141 2.988 -1.691 1.00 0.00 C ATOM 511 CD PRO A 31 -1.028 1.845 -2.126 1.00 0.00 C ATOM 0 HA PRO A 31 1.040 0.394 0.027 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.152 3.147 0.016 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.827 2.218 -1.308 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.727 3.755 -1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.324 3.461 -2.556 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.083 2.109 -2.050 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.842 1.571 -3.165 1.00 0.00 H new ATOM 519 N ARG A 32 -1.714 1.435 1.153 1.00 0.00 N ATOM 520 CA ARG A 32 -2.464 1.737 2.410 1.00 0.00 C ATOM 521 C ARG A 32 -2.427 0.547 3.373 1.00 0.00 C ATOM 522 O ARG A 32 -2.185 0.699 4.554 1.00 0.00 O ATOM 523 CB ARG A 32 -3.899 2.001 1.952 1.00 0.00 C ATOM 524 CG ARG A 32 -4.496 3.148 2.768 1.00 0.00 C ATOM 525 CD ARG A 32 -4.532 4.418 1.915 1.00 0.00 C ATOM 526 NE ARG A 32 -5.884 4.425 1.290 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.926 4.788 1.989 1.00 0.00 C ATOM 528 NH1 ARG A 32 -6.791 5.136 3.241 1.00 0.00 N ATOM 529 NH2 ARG A 32 -8.108 4.802 1.435 1.00 0.00 N ATOM 0 H ARG A 32 -2.296 1.213 0.345 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.032 2.582 2.946 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.913 2.251 0.891 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.502 1.101 2.075 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.503 2.889 3.096 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.902 3.317 3.666 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.375 5.308 2.525 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.748 4.407 1.158 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.996 4.146 0.315 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.869 5.125 3.677 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.608 5.419 3.783 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.217 4.530 0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.923 5.085 1.979 1.00 0.00 H new ATOM 543 N SER A 33 -2.683 -0.633 2.884 1.00 0.00 N ATOM 544 CA SER A 33 -2.685 -1.829 3.775 1.00 0.00 C ATOM 545 C SER A 33 -1.289 -2.097 4.350 1.00 0.00 C ATOM 546 O SER A 33 -1.144 -2.776 5.347 1.00 0.00 O ATOM 547 CB SER A 33 -3.113 -2.986 2.877 1.00 0.00 C ATOM 548 OG SER A 33 -4.527 -3.128 2.937 1.00 0.00 O ATOM 0 H SER A 33 -2.892 -0.823 1.904 1.00 0.00 H new ATOM 0 HA SER A 33 -3.349 -1.691 4.628 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.798 -2.801 1.850 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.629 -3.909 3.197 1.00 0.00 H new ATOM 0 HG SER A 33 -4.757 -3.860 3.547 1.00 0.00 H new ATOM 554 N CYS A 34 -0.260 -1.591 3.728 1.00 0.00 N ATOM 555 CA CYS A 34 1.113 -1.852 4.250 1.00 0.00 C ATOM 556 C CYS A 34 1.872 -0.542 4.485 1.00 0.00 C ATOM 557 O CYS A 34 2.988 -0.539 4.966 1.00 0.00 O ATOM 558 CB CYS A 34 1.774 -2.694 3.166 1.00 0.00 C ATOM 559 SG CYS A 34 1.209 -4.406 3.338 1.00 0.00 S ATOM 0 H CYS A 34 -0.308 -1.013 2.889 1.00 0.00 H new ATOM 0 HA CYS A 34 1.103 -2.359 5.215 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.518 -2.309 2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.859 -2.643 3.256 1.00 0.00 H new ATOM 564 N ASP A 35 1.268 0.571 4.175 1.00 0.00 N ATOM 565 CA ASP A 35 1.946 1.880 4.407 1.00 0.00 C ATOM 566 C ASP A 35 3.238 2.000 3.587 1.00 0.00 C ATOM 567 O ASP A 35 4.226 2.527 4.058 1.00 0.00 O ATOM 568 CB ASP A 35 2.268 1.892 5.904 1.00 0.00 C ATOM 569 CG ASP A 35 1.595 3.098 6.562 1.00 0.00 C ATOM 570 OD1 ASP A 35 0.694 3.654 5.958 1.00 0.00 O ATOM 571 OD2 ASP A 35 1.993 3.444 7.663 1.00 0.00 O ATOM 0 H ASP A 35 0.334 0.632 3.771 1.00 0.00 H new ATOM 0 HA ASP A 35 1.315 2.715 4.103 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.920 0.970 6.369 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.347 1.937 6.054 1.00 0.00 H new ATOM 576 N PHE A 36 3.245 1.541 2.364 1.00 0.00 N ATOM 577 CA PHE A 36 4.487 1.672 1.542 1.00 0.00 C ATOM 578 C PHE A 36 4.987 3.118 1.603 1.00 0.00 C ATOM 579 O PHE A 36 6.171 3.380 1.517 1.00 0.00 O ATOM 580 CB PHE A 36 4.084 1.321 0.108 1.00 0.00 C ATOM 581 CG PHE A 36 4.128 -0.177 -0.084 1.00 0.00 C ATOM 582 CD1 PHE A 36 3.214 -1.006 0.577 1.00 0.00 C ATOM 583 CD2 PHE A 36 5.091 -0.735 -0.933 1.00 0.00 C ATOM 584 CE1 PHE A 36 3.267 -2.392 0.386 1.00 0.00 C ATOM 585 CE2 PHE A 36 5.141 -2.120 -1.122 1.00 0.00 C ATOM 586 CZ PHE A 36 4.229 -2.948 -0.463 1.00 0.00 C ATOM 0 H PHE A 36 2.457 1.087 1.902 1.00 0.00 H new ATOM 0 HA PHE A 36 5.283 1.021 1.903 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.081 1.694 -0.099 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.757 1.807 -0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.470 -0.578 1.232 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.796 -0.095 -1.443 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.563 -3.033 0.896 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.885 -2.549 -1.777 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.267 -4.017 -0.609 1.00 0.00 H new ATOM 596 N CYS A 37 4.094 4.058 1.749 1.00 0.00 N ATOM 597 CA CYS A 37 4.515 5.488 1.815 1.00 0.00 C ATOM 598 C CYS A 37 4.868 5.873 3.256 1.00 0.00 C ATOM 599 O CYS A 37 5.721 6.706 3.488 1.00 0.00 O ATOM 600 CB CYS A 37 3.299 6.281 1.334 1.00 0.00 C ATOM 601 SG CYS A 37 3.802 7.423 0.023 1.00 0.00 S ATOM 602 OXT CYS A 37 4.237 5.295 4.242 1.00 0.00 O ATOM 0 H CYS A 37 3.090 3.898 1.826 1.00 0.00 H new ATOM 0 HA CYS A 37 5.399 5.685 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.532 5.601 0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.861 6.834 2.165 1.00 0.00 H new ATOM 0 HG CYS A 37 2.768 8.095 -0.387 1.00 0.00 H new