USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 266 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 2 THR OG1 : rot -51:sc= 0.474 USER MOD Set 1.2: A 22 HIS : no HD1:sc= -2.12! C(o=-1.6!,f=-2.9!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -2.11 K(o=-2.1,f=-7.4!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= -0.0491 (180deg=-0.0491) USER MOD Single : A 29 LYS NZ :NH3+ 173:sc=-0.00866 (180deg=-0.077) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.0716 K(o=-0.072,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.731 -0.675 -6.162 1.00 0.00 N ATOM 2 CA GLY A 1 12.717 0.319 -5.732 1.00 0.00 C ATOM 3 C GLY A 1 12.876 0.705 -4.278 1.00 0.00 C ATOM 4 O GLY A 1 13.339 1.803 -3.968 1.00 0.00 O ATOM 0 H1 GLY A 1 13.584 -0.910 -7.164 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.683 -0.276 -6.036 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.638 -1.537 -5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.798 1.211 -6.354 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.719 -0.090 -5.890 1.00 0.00 H new ATOM 10 N THR A 2 12.491 -0.195 -3.386 1.00 0.00 N ATOM 11 CA THR A 2 12.597 0.046 -1.957 1.00 0.00 C ATOM 12 C THR A 2 12.523 -1.286 -1.204 1.00 0.00 C ATOM 13 O THR A 2 11.950 -1.381 -0.115 1.00 0.00 O ATOM 14 CB THR A 2 11.491 1.025 -1.483 1.00 0.00 C ATOM 15 OG1 THR A 2 11.665 1.369 -0.102 1.00 0.00 O ATOM 16 CG2 THR A 2 10.107 0.427 -1.692 1.00 0.00 C ATOM 0 H THR A 2 12.100 -1.105 -3.630 1.00 0.00 H new ATOM 0 HA THR A 2 13.559 0.512 -1.742 1.00 0.00 H new ATOM 0 HB THR A 2 11.578 1.930 -2.084 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.764 0.551 0.429 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.350 1.134 -1.351 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.957 0.217 -2.751 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.021 -0.499 -1.123 1.00 0.00 H new ATOM 24 N TYR A 3 13.125 -2.315 -1.814 1.00 0.00 N ATOM 25 CA TYR A 3 13.154 -3.681 -1.272 1.00 0.00 C ATOM 26 C TYR A 3 11.774 -4.334 -1.335 1.00 0.00 C ATOM 27 O TYR A 3 11.600 -5.378 -1.964 1.00 0.00 O ATOM 28 CB TYR A 3 13.709 -3.709 0.157 1.00 0.00 C ATOM 29 CG TYR A 3 15.121 -3.171 0.273 1.00 0.00 C ATOM 30 CD1 TYR A 3 15.353 -1.820 0.510 1.00 0.00 C ATOM 31 CD2 TYR A 3 16.221 -4.011 0.146 1.00 0.00 C ATOM 32 CE1 TYR A 3 16.635 -1.325 0.618 1.00 0.00 C ATOM 33 CE2 TYR A 3 17.508 -3.522 0.253 1.00 0.00 C ATOM 34 CZ TYR A 3 17.709 -2.178 0.488 1.00 0.00 C ATOM 35 OH TYR A 3 18.988 -1.683 0.599 1.00 0.00 O ATOM 0 H TYR A 3 13.610 -2.223 -2.706 1.00 0.00 H new ATOM 0 HA TYR A 3 13.829 -4.263 -1.900 1.00 0.00 H new ATOM 0 HB2 TYR A 3 13.053 -3.126 0.803 1.00 0.00 H new ATOM 0 HB3 TYR A 3 13.689 -4.735 0.525 1.00 0.00 H new ATOM 0 HD1 TYR A 3 14.514 -1.147 0.611 1.00 0.00 H new ATOM 0 HD2 TYR A 3 16.067 -5.064 -0.039 1.00 0.00 H new ATOM 0 HE1 TYR A 3 16.797 -0.273 0.804 1.00 0.00 H new ATOM 0 HE2 TYR A 3 18.352 -4.188 0.153 1.00 0.00 H new ATOM 0 HH TYR A 3 19.632 -2.412 0.484 1.00 0.00 H new ATOM 45 N CYS A 4 10.798 -3.715 -0.699 1.00 0.00 N ATOM 46 CA CYS A 4 9.429 -4.190 -0.756 1.00 0.00 C ATOM 47 C CYS A 4 8.686 -3.420 -1.840 1.00 0.00 C ATOM 48 O CYS A 4 9.322 -2.797 -2.694 1.00 0.00 O ATOM 49 CB CYS A 4 8.745 -4.027 0.607 1.00 0.00 C ATOM 50 SG CYS A 4 9.668 -4.776 1.991 1.00 0.00 S ATOM 0 H CYS A 4 10.929 -2.876 -0.133 1.00 0.00 H new ATOM 0 HA CYS A 4 9.417 -5.252 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.606 -2.965 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.752 -4.475 0.560 1.00 0.00 H new ATOM 55 N ILE A 5 7.363 -3.457 -1.819 1.00 0.00 N ATOM 56 CA ILE A 5 6.574 -2.729 -2.805 1.00 0.00 C ATOM 57 C ILE A 5 6.890 -1.238 -2.726 1.00 0.00 C ATOM 58 O ILE A 5 6.918 -0.649 -1.639 1.00 0.00 O ATOM 59 CB ILE A 5 5.050 -2.942 -2.614 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.670 -4.418 -2.766 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.274 -2.115 -3.622 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.201 -4.694 -2.508 1.00 0.00 C ATOM 0 H ILE A 5 6.814 -3.979 -1.136 1.00 0.00 H new ATOM 0 HA ILE A 5 6.844 -3.121 -3.786 1.00 0.00 H new ATOM 0 HB ILE A 5 4.796 -2.622 -1.604 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.922 -4.748 -3.774 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.270 -5.012 -2.077 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.205 -2.274 -3.477 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.506 -1.059 -3.482 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.552 -2.417 -4.632 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.003 -5.759 -2.633 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.948 -4.395 -1.491 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.595 -4.127 -3.214 1.00 0.00 H new ATOM 74 N GLU A 6 7.158 -0.647 -3.880 1.00 0.00 N ATOM 75 CA GLU A 6 7.518 0.756 -3.957 1.00 0.00 C ATOM 76 C GLU A 6 6.336 1.649 -3.626 1.00 0.00 C ATOM 77 O GLU A 6 5.173 1.300 -3.845 1.00 0.00 O ATOM 78 CB GLU A 6 8.110 1.111 -5.328 1.00 0.00 C ATOM 79 CG GLU A 6 7.422 0.462 -6.506 1.00 0.00 C ATOM 80 CD GLU A 6 7.884 -0.964 -6.739 1.00 0.00 C ATOM 81 OE1 GLU A 6 8.935 -1.156 -7.381 1.00 0.00 O ATOM 82 OE2 GLU A 6 7.212 -1.901 -6.263 1.00 0.00 O ATOM 0 H GLU A 6 7.132 -1.124 -4.781 1.00 0.00 H new ATOM 0 HA GLU A 6 8.290 0.934 -3.208 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.072 2.193 -5.455 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.162 0.826 -5.338 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.345 0.468 -6.341 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.611 1.052 -7.403 1.00 0.00 H new ATOM 89 N LEU A 7 6.664 2.809 -3.094 1.00 0.00 N ATOM 90 CA LEU A 7 5.689 3.724 -2.544 1.00 0.00 C ATOM 91 C LEU A 7 4.819 4.308 -3.650 1.00 0.00 C ATOM 92 O LEU A 7 5.299 5.034 -4.522 1.00 0.00 O ATOM 93 CB LEU A 7 6.432 4.821 -1.782 1.00 0.00 C ATOM 94 CG LEU A 7 5.710 5.431 -0.581 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.524 6.266 -1.020 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.261 4.345 0.379 1.00 0.00 C ATOM 0 H LEU A 7 7.625 3.145 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 7 5.025 3.197 -1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.382 4.412 -1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.666 5.623 -2.482 1.00 0.00 H new ATOM 0 HG LEU A 7 6.414 6.086 -0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.031 6.687 -0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.867 7.074 -1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.820 5.639 -1.567 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.749 4.799 1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.581 3.665 -0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.130 3.791 0.734 1.00 0.00 H new ATOM 108 N GLY A 8 3.537 3.988 -3.594 1.00 0.00 N ATOM 109 CA GLY A 8 2.613 4.416 -4.621 1.00 0.00 C ATOM 110 C GLY A 8 2.004 3.249 -5.371 1.00 0.00 C ATOM 111 O GLY A 8 1.026 3.413 -6.102 1.00 0.00 O ATOM 0 H GLY A 8 3.117 3.434 -2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.818 5.008 -4.167 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.132 5.066 -5.325 1.00 0.00 H new ATOM 115 N GLU A 9 2.581 2.068 -5.194 1.00 0.00 N ATOM 116 CA GLU A 9 2.080 0.875 -5.848 1.00 0.00 C ATOM 117 C GLU A 9 0.940 0.243 -5.067 1.00 0.00 C ATOM 118 O GLU A 9 0.650 0.630 -3.932 1.00 0.00 O ATOM 119 CB GLU A 9 3.203 -0.137 -6.039 1.00 0.00 C ATOM 120 CG GLU A 9 3.991 0.074 -7.311 1.00 0.00 C ATOM 121 CD GLU A 9 3.172 -0.237 -8.544 1.00 0.00 C ATOM 122 OE1 GLU A 9 2.285 0.564 -8.894 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.393 -1.303 -9.155 1.00 0.00 O ATOM 0 H GLU A 9 3.397 1.914 -4.602 1.00 0.00 H new ATOM 0 HA GLU A 9 1.694 1.174 -6.823 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.881 -0.082 -5.187 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.780 -1.141 -6.045 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.336 1.107 -7.356 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.879 -0.558 -7.297 1.00 0.00 H new ATOM 130 N ARG A 10 0.308 -0.734 -5.693 1.00 0.00 N ATOM 131 CA ARG A 10 -0.841 -1.411 -5.122 1.00 0.00 C ATOM 132 C ARG A 10 -0.391 -2.450 -4.109 1.00 0.00 C ATOM 133 O ARG A 10 0.732 -2.950 -4.178 1.00 0.00 O ATOM 134 CB ARG A 10 -1.670 -2.090 -6.222 1.00 0.00 C ATOM 135 CG ARG A 10 -2.353 -1.138 -7.198 1.00 0.00 C ATOM 136 CD ARG A 10 -1.358 -0.389 -8.076 1.00 0.00 C ATOM 137 NE ARG A 10 -2.029 0.469 -9.046 1.00 0.00 N ATOM 138 CZ ARG A 10 -1.409 1.366 -9.813 1.00 0.00 C ATOM 139 NH1 ARG A 10 -0.094 1.529 -9.740 1.00 0.00 N ATOM 140 NH2 ARG A 10 -2.109 2.100 -10.669 1.00 0.00 N ATOM 0 H ARG A 10 0.578 -1.080 -6.614 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.460 -0.666 -4.622 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.019 -2.758 -6.786 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.432 -2.710 -5.750 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.038 -1.702 -7.831 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.953 -0.419 -6.640 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.703 0.215 -7.449 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.726 -1.105 -8.601 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.040 0.377 -9.144 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.455 0.964 -9.091 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.368 2.219 -10.332 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.119 1.977 -10.739 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.637 2.787 -11.257 1.00 0.00 H new ATOM 154 N CYS A 11 -1.266 -2.770 -3.179 1.00 0.00 N ATOM 155 CA CYS A 11 -0.957 -3.740 -2.146 1.00 0.00 C ATOM 156 C CYS A 11 -2.119 -4.708 -1.956 1.00 0.00 C ATOM 157 O CYS A 11 -3.287 -4.316 -2.034 1.00 0.00 O ATOM 158 CB CYS A 11 -0.635 -3.011 -0.838 1.00 0.00 C ATOM 159 SG CYS A 11 -0.424 -4.087 0.617 1.00 0.00 S ATOM 0 H CYS A 11 -2.202 -2.371 -3.116 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.086 -4.320 -2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.278 -2.433 -0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.434 -2.299 -0.631 1.00 0.00 H new ATOM 164 N PRO A 12 -1.811 -5.999 -1.751 1.00 0.00 N ATOM 165 CA PRO A 12 -2.817 -7.012 -1.432 1.00 0.00 C ATOM 166 C PRO A 12 -3.344 -6.815 -0.017 1.00 0.00 C ATOM 167 O PRO A 12 -2.721 -6.116 0.776 1.00 0.00 O ATOM 168 CB PRO A 12 -2.041 -8.328 -1.539 1.00 0.00 C ATOM 169 CG PRO A 12 -0.624 -7.957 -1.268 1.00 0.00 C ATOM 170 CD PRO A 12 -0.450 -6.562 -1.805 1.00 0.00 C ATOM 0 HA PRO A 12 -3.686 -6.974 -2.089 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.403 -9.061 -0.818 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.151 -8.773 -2.528 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.409 -7.994 -0.200 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.061 -8.651 -1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.248 -5.983 -1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.059 -6.570 -2.822 1.00 0.00 H new ATOM 178 N ASN A 13 -4.490 -7.416 0.294 1.00 0.00 N ATOM 179 CA ASN A 13 -5.070 -7.305 1.630 1.00 0.00 C ATOM 180 C ASN A 13 -4.033 -7.723 2.673 1.00 0.00 C ATOM 181 O ASN A 13 -3.653 -8.894 2.737 1.00 0.00 O ATOM 182 CB ASN A 13 -6.325 -8.180 1.745 1.00 0.00 C ATOM 183 CG ASN A 13 -7.133 -7.900 3.005 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.595 -7.478 4.028 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.435 -8.149 2.948 1.00 0.00 N ATOM 0 H ASN A 13 -5.033 -7.982 -0.358 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.360 -6.269 1.807 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.956 -8.017 0.872 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.031 -9.230 1.734 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.021 -7.991 3.768 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.850 -8.498 2.084 1.00 0.00 H new ATOM 192 N PRO A 14 -3.568 -6.764 3.499 1.00 0.00 N ATOM 193 CA PRO A 14 -2.442 -6.967 4.425 1.00 0.00 C ATOM 194 C PRO A 14 -2.651 -8.112 5.413 1.00 0.00 C ATOM 195 O PRO A 14 -1.697 -8.580 6.036 1.00 0.00 O ATOM 196 CB PRO A 14 -2.329 -5.629 5.170 1.00 0.00 C ATOM 197 CG PRO A 14 -3.626 -4.938 4.936 1.00 0.00 C ATOM 198 CD PRO A 14 -4.095 -5.391 3.587 1.00 0.00 C ATOM 0 HA PRO A 14 -1.542 -7.249 3.878 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.153 -5.785 6.234 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.495 -5.038 4.792 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.351 -5.196 5.708 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.502 -3.855 4.963 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.182 -5.370 3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.706 -4.757 2.790 1.00 0.00 H new ATOM 206 N ARG A 15 -3.890 -8.568 5.555 1.00 0.00 N ATOM 207 CA ARG A 15 -4.184 -9.715 6.407 1.00 0.00 C ATOM 208 C ARG A 15 -3.506 -10.973 5.861 1.00 0.00 C ATOM 209 O ARG A 15 -3.204 -11.906 6.607 1.00 0.00 O ATOM 210 CB ARG A 15 -5.697 -9.934 6.516 1.00 0.00 C ATOM 211 CG ARG A 15 -6.347 -10.387 5.216 1.00 0.00 C ATOM 212 CD ARG A 15 -7.858 -10.569 5.353 1.00 0.00 C ATOM 213 NE ARG A 15 -8.209 -11.549 6.375 1.00 0.00 N ATOM 214 CZ ARG A 15 -9.455 -11.773 6.787 1.00 0.00 C ATOM 215 NH1 ARG A 15 -10.461 -11.055 6.298 1.00 0.00 N ATOM 216 NH2 ARG A 15 -9.692 -12.706 7.697 1.00 0.00 N ATOM 0 H ARG A 15 -4.705 -8.163 5.093 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.792 -9.510 7.403 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.892 -10.678 7.288 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.167 -9.006 6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.141 -9.654 4.436 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.898 -11.327 4.897 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.316 -9.611 5.599 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.272 -10.883 4.395 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.457 -12.093 6.798 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.280 -10.329 5.604 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.414 -11.230 6.616 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.920 -13.252 8.081 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.646 -12.879 8.014 1.00 0.00 H new ATOM 230 N GLU A 16 -3.253 -10.983 4.554 1.00 0.00 N ATOM 231 CA GLU A 16 -2.583 -12.110 3.910 1.00 0.00 C ATOM 232 C GLU A 16 -1.070 -11.929 3.958 1.00 0.00 C ATOM 233 O GLU A 16 -0.315 -12.798 3.528 1.00 0.00 O ATOM 234 CB GLU A 16 -3.032 -12.257 2.452 1.00 0.00 C ATOM 235 CG GLU A 16 -4.521 -12.485 2.280 1.00 0.00 C ATOM 236 CD GLU A 16 -5.035 -13.642 3.109 1.00 0.00 C ATOM 237 OE1 GLU A 16 -4.621 -14.794 2.856 1.00 0.00 O ATOM 238 OE2 GLU A 16 -5.851 -13.407 4.022 1.00 0.00 O ATOM 0 H GLU A 16 -3.502 -10.223 3.920 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.857 -13.014 4.455 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.748 -11.359 1.904 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.494 -13.090 2.000 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.058 -11.578 2.558 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.736 -12.673 1.228 1.00 0.00 H new ATOM 245 N GLY A 17 -0.641 -10.798 4.496 1.00 0.00 N ATOM 246 CA GLY A 17 0.768 -10.480 4.548 1.00 0.00 C ATOM 247 C GLY A 17 1.027 -9.079 4.042 1.00 0.00 C ATOM 248 O GLY A 17 0.228 -8.543 3.272 1.00 0.00 O ATOM 0 H GLY A 17 -1.252 -10.089 4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.128 -10.572 5.573 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.328 -11.197 3.948 1.00 0.00 H new ATOM 252 N ASP A 18 2.130 -8.476 4.458 1.00 0.00 N ATOM 253 CA ASP A 18 2.438 -7.113 4.050 1.00 0.00 C ATOM 254 C ASP A 18 3.795 -7.039 3.369 1.00 0.00 C ATOM 255 O ASP A 18 4.831 -7.209 4.009 1.00 0.00 O ATOM 256 CB ASP A 18 2.419 -6.168 5.256 1.00 0.00 C ATOM 257 CG ASP A 18 2.707 -4.727 4.873 1.00 0.00 C ATOM 258 OD1 ASP A 18 3.889 -4.381 4.657 1.00 0.00 O ATOM 259 OD2 ASP A 18 1.757 -3.927 4.803 1.00 0.00 O ATOM 0 H ASP A 18 2.822 -8.904 5.073 1.00 0.00 H new ATOM 0 HA ASP A 18 1.671 -6.802 3.340 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.444 -6.223 5.741 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.157 -6.501 5.985 1.00 0.00 H new ATOM 264 N TRP A 19 3.787 -6.798 2.069 1.00 0.00 N ATOM 265 CA TRP A 19 5.014 -6.562 1.328 1.00 0.00 C ATOM 266 C TRP A 19 5.090 -5.075 0.972 1.00 0.00 C ATOM 267 O TRP A 19 5.807 -4.658 0.074 1.00 0.00 O ATOM 268 CB TRP A 19 5.048 -7.442 0.069 1.00 0.00 C ATOM 269 CG TRP A 19 6.393 -7.502 -0.587 1.00 0.00 C ATOM 270 CD1 TRP A 19 6.712 -7.106 -1.852 1.00 0.00 C ATOM 271 CD2 TRP A 19 7.607 -7.981 0.002 1.00 0.00 C ATOM 272 NE1 TRP A 19 8.047 -7.311 -2.087 1.00 0.00 N ATOM 273 CE2 TRP A 19 8.620 -7.848 -0.964 1.00 0.00 C ATOM 274 CE3 TRP A 19 7.932 -8.510 1.253 1.00 0.00 C ATOM 275 CZ2 TRP A 19 9.938 -8.225 -0.716 1.00 0.00 C ATOM 276 CZ3 TRP A 19 9.240 -8.885 1.499 1.00 0.00 C ATOM 277 CH2 TRP A 19 10.229 -8.740 0.517 1.00 0.00 C ATOM 0 H TRP A 19 2.940 -6.761 1.503 1.00 0.00 H new ATOM 0 HA TRP A 19 5.880 -6.827 1.935 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.737 -8.453 0.334 1.00 0.00 H new ATOM 0 HB3 TRP A 19 4.320 -7.063 -0.648 1.00 0.00 H new ATOM 0 HD1 TRP A 19 6.015 -6.691 -2.565 1.00 0.00 H new ATOM 0 HE1 TRP A 19 8.535 -7.098 -2.957 1.00 0.00 H new ATOM 0 HE3 TRP A 19 7.175 -8.624 2.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.703 -8.114 -1.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.503 -9.296 2.462 1.00 0.00 H new ATOM 0 HH2 TRP A 19 11.242 -9.041 0.738 1.00 0.00 H new ATOM 288 N CYS A 20 4.359 -4.288 1.741 1.00 0.00 N ATOM 289 CA CYS A 20 4.199 -2.852 1.524 1.00 0.00 C ATOM 290 C CYS A 20 5.338 -2.054 2.121 1.00 0.00 C ATOM 291 O CYS A 20 5.469 -0.873 1.815 1.00 0.00 O ATOM 292 CB CYS A 20 2.890 -2.345 2.114 1.00 0.00 C ATOM 293 SG CYS A 20 1.758 -1.615 0.889 1.00 0.00 S ATOM 0 H CYS A 20 3.847 -4.632 2.553 1.00 0.00 H new ATOM 0 HA CYS A 20 4.196 -2.710 0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.384 -3.172 2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.112 -1.599 2.877 1.00 0.00 H new ATOM 298 N CYS A 21 6.224 -2.759 2.828 1.00 0.00 N ATOM 299 CA CYS A 21 6.929 -2.360 4.081 1.00 0.00 C ATOM 300 C CYS A 21 7.039 -0.855 4.424 1.00 0.00 C ATOM 301 O CYS A 21 8.009 -0.424 5.047 1.00 0.00 O ATOM 302 CB CYS A 21 8.336 -2.942 4.019 1.00 0.00 C ATOM 303 SG CYS A 21 8.380 -4.708 3.560 1.00 0.00 S ATOM 0 H CYS A 21 6.498 -3.695 2.530 1.00 0.00 H new ATOM 0 HA CYS A 21 6.297 -2.751 4.878 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.923 -2.374 3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.815 -2.816 4.990 1.00 0.00 H new ATOM 308 N HIS A 22 6.066 -0.072 4.016 1.00 0.00 N ATOM 309 CA HIS A 22 5.799 1.225 4.613 1.00 0.00 C ATOM 310 C HIS A 22 4.519 1.106 5.433 1.00 0.00 C ATOM 311 O HIS A 22 4.564 0.885 6.643 1.00 0.00 O ATOM 312 CB HIS A 22 5.643 2.321 3.558 1.00 0.00 C ATOM 313 CG HIS A 22 6.925 2.792 2.944 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.450 2.257 1.787 1.00 0.00 N ATOM 315 CD2 HIS A 22 7.756 3.800 3.300 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.543 2.920 1.454 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.750 3.859 2.357 1.00 0.00 N ATOM 0 H HIS A 22 5.431 -0.315 3.256 1.00 0.00 H new ATOM 0 HA HIS A 22 6.644 1.508 5.241 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.992 1.952 2.766 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.140 3.174 4.013 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.655 4.438 4.165 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.161 2.726 0.590 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.525 4.522 2.354 1.00 0.00 H new ATOM 326 N LYS A 23 3.377 1.237 4.758 1.00 0.00 N ATOM 327 CA LYS A 23 2.093 0.888 5.342 1.00 0.00 C ATOM 328 C LYS A 23 1.106 0.527 4.240 1.00 0.00 C ATOM 329 O LYS A 23 0.861 1.328 3.334 1.00 0.00 O ATOM 330 CB LYS A 23 1.540 2.045 6.179 1.00 0.00 C ATOM 331 CG LYS A 23 0.349 1.662 7.048 1.00 0.00 C ATOM 332 CD LYS A 23 -0.085 2.816 7.938 1.00 0.00 C ATOM 333 CE LYS A 23 -0.995 2.360 9.076 1.00 0.00 C ATOM 334 NZ LYS A 23 -2.234 1.704 8.582 1.00 0.00 N ATOM 0 H LYS A 23 3.321 1.585 3.801 1.00 0.00 H new ATOM 0 HA LYS A 23 2.235 0.029 5.998 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.334 2.431 6.818 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.245 2.855 5.512 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.483 1.358 6.413 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.609 0.803 7.666 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.797 3.303 8.354 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.606 3.561 7.336 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.451 1.667 9.717 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.262 3.220 9.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.819 1.412 9.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.769 2.372 7.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.983 0.868 8.017 1.00 0.00 H new ATOM 348 N CYS A 24 0.562 -0.678 4.305 1.00 0.00 N ATOM 349 CA CYS A 24 -0.474 -1.097 3.371 1.00 0.00 C ATOM 350 C CYS A 24 -1.797 -0.535 3.846 1.00 0.00 C ATOM 351 O CYS A 24 -2.492 -1.139 4.664 1.00 0.00 O ATOM 352 CB CYS A 24 -0.539 -2.624 3.276 1.00 0.00 C ATOM 353 SG CYS A 24 -1.667 -3.257 1.994 1.00 0.00 S ATOM 0 H CYS A 24 0.820 -1.384 4.994 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.245 -0.720 2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.463 -3.006 3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.848 -3.022 4.242 1.00 0.00 H new ATOM 358 N VAL A 25 -2.124 0.638 3.348 1.00 0.00 N ATOM 359 CA VAL A 25 -3.235 1.396 3.868 1.00 0.00 C ATOM 360 C VAL A 25 -4.333 1.511 2.808 1.00 0.00 C ATOM 361 O VAL A 25 -4.046 1.685 1.619 1.00 0.00 O ATOM 362 CB VAL A 25 -2.737 2.786 4.334 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.464 3.708 3.163 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.689 3.422 5.325 1.00 0.00 C ATOM 0 H VAL A 25 -1.630 1.088 2.577 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.664 0.884 4.729 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.790 2.625 4.850 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.117 4.673 3.533 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.699 3.267 2.524 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.380 3.848 2.589 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.303 4.396 5.627 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.667 3.548 4.861 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.783 2.781 6.202 1.00 0.00 H new ATOM 374 N PRO A 26 -5.602 1.347 3.214 1.00 0.00 N ATOM 375 CA PRO A 26 -6.737 1.430 2.297 1.00 0.00 C ATOM 376 C PRO A 26 -6.932 2.833 1.735 1.00 0.00 C ATOM 377 O PRO A 26 -7.154 3.797 2.472 1.00 0.00 O ATOM 378 CB PRO A 26 -7.936 1.022 3.156 1.00 0.00 C ATOM 379 CG PRO A 26 -7.511 1.275 4.557 1.00 0.00 C ATOM 380 CD PRO A 26 -6.028 1.047 4.591 1.00 0.00 C ATOM 0 HA PRO A 26 -6.593 0.794 1.424 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.821 1.605 2.901 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.191 -0.027 3.004 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.756 2.293 4.860 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.024 0.605 5.247 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.538 1.700 5.314 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.786 0.022 4.872 1.00 0.00 H new ATOM 388 N GLU A 27 -6.852 2.925 0.423 1.00 0.00 N ATOM 389 CA GLU A 27 -7.051 4.175 -0.288 1.00 0.00 C ATOM 390 C GLU A 27 -8.349 4.089 -1.075 1.00 0.00 C ATOM 391 O GLU A 27 -8.331 3.903 -2.291 1.00 0.00 O ATOM 392 CB GLU A 27 -5.884 4.430 -1.247 1.00 0.00 C ATOM 393 CG GLU A 27 -4.558 4.711 -0.565 1.00 0.00 C ATOM 394 CD GLU A 27 -4.443 6.133 -0.062 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.003 6.444 1.009 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.781 6.949 -0.737 1.00 0.00 O ATOM 0 H GLU A 27 -6.646 2.132 -0.184 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.100 4.996 0.427 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.767 3.562 -1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.135 5.275 -1.888 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.433 4.024 0.272 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.746 4.512 -1.265 1.00 0.00 H new ATOM 403 N GLY A 28 -9.469 4.228 -0.389 1.00 0.00 N ATOM 404 CA GLY A 28 -10.748 4.001 -1.027 1.00 0.00 C ATOM 405 C GLY A 28 -11.130 2.532 -1.019 1.00 0.00 C ATOM 406 O GLY A 28 -11.416 1.969 0.039 1.00 0.00 O ATOM 0 H GLY A 28 -9.518 4.493 0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.517 4.579 -0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.710 4.361 -2.055 1.00 0.00 H new ATOM 410 N LYS A 29 -11.136 1.905 -2.185 1.00 0.00 N ATOM 411 CA LYS A 29 -11.541 0.506 -2.295 1.00 0.00 C ATOM 412 C LYS A 29 -10.342 -0.436 -2.307 1.00 0.00 C ATOM 413 O LYS A 29 -10.463 -1.610 -1.953 1.00 0.00 O ATOM 414 CB LYS A 29 -12.390 0.289 -3.551 1.00 0.00 C ATOM 415 CG LYS A 29 -11.799 0.908 -4.805 1.00 0.00 C ATOM 416 CD LYS A 29 -12.662 0.645 -6.028 1.00 0.00 C ATOM 417 CE LYS A 29 -14.079 1.186 -5.863 1.00 0.00 C ATOM 418 NZ LYS A 29 -14.106 2.653 -5.614 1.00 0.00 N ATOM 0 H LYS A 29 -10.866 2.338 -3.068 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.138 0.274 -1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.518 -0.782 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.383 0.707 -3.384 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.690 1.983 -4.662 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.800 0.505 -4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.200 1.104 -6.902 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.705 -0.428 -6.216 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.656 0.963 -6.760 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.566 0.672 -5.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.090 2.989 -5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.684 2.855 -4.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.563 3.141 -6.355 1.00 0.00 H new ATOM 432 N ARG A 30 -9.188 0.072 -2.702 1.00 0.00 N ATOM 433 CA ARG A 30 -7.997 -0.753 -2.835 1.00 0.00 C ATOM 434 C ARG A 30 -6.964 -0.390 -1.783 1.00 0.00 C ATOM 435 O ARG A 30 -7.088 0.623 -1.096 1.00 0.00 O ATOM 436 CB ARG A 30 -7.388 -0.585 -4.225 1.00 0.00 C ATOM 437 CG ARG A 30 -8.268 -1.098 -5.350 1.00 0.00 C ATOM 438 CD ARG A 30 -7.708 -0.721 -6.720 1.00 0.00 C ATOM 439 NE ARG A 30 -8.484 -1.310 -7.808 1.00 0.00 N ATOM 440 CZ ARG A 30 -8.668 -0.731 -8.995 1.00 0.00 C ATOM 441 NH1 ARG A 30 -8.171 0.478 -9.241 1.00 0.00 N ATOM 442 NH2 ARG A 30 -9.362 -1.362 -9.933 1.00 0.00 N ATOM 0 H ARG A 30 -9.049 1.055 -2.937 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.293 -1.792 -2.692 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.179 0.471 -4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.432 -1.108 -4.258 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.356 -2.182 -5.278 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.273 -0.689 -5.242 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.703 0.364 -6.824 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.672 -1.053 -6.792 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.912 -2.222 -7.650 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.644 0.970 -8.519 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.316 0.914 -10.152 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.752 -2.286 -9.745 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.506 -0.924 -10.843 1.00 0.00 H new ATOM 456 N PHE A 31 -5.949 -1.227 -1.667 1.00 0.00 N ATOM 457 CA PHE A 31 -4.846 -0.975 -0.752 1.00 0.00 C ATOM 458 C PHE A 31 -3.631 -0.502 -1.532 1.00 0.00 C ATOM 459 O PHE A 31 -3.389 -0.953 -2.655 1.00 0.00 O ATOM 460 CB PHE A 31 -4.485 -2.235 0.044 1.00 0.00 C ATOM 461 CG PHE A 31 -5.589 -2.748 0.928 1.00 0.00 C ATOM 462 CD1 PHE A 31 -5.753 -2.252 2.211 1.00 0.00 C ATOM 463 CD2 PHE A 31 -6.454 -3.732 0.478 1.00 0.00 C ATOM 464 CE1 PHE A 31 -6.761 -2.729 3.029 1.00 0.00 C ATOM 465 CE2 PHE A 31 -7.464 -4.212 1.290 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.617 -3.709 2.568 1.00 0.00 C ATOM 0 H PHE A 31 -5.864 -2.094 -2.198 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.159 -0.203 -0.049 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.199 -3.022 -0.654 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.611 -2.023 0.660 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.087 -1.485 2.576 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.338 -4.129 -0.520 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -6.878 -2.335 4.028 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -8.132 -4.979 0.927 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.405 -4.082 3.205 1.00 0.00 H new ATOM 476 N TYR A 32 -2.878 0.410 -0.944 1.00 0.00 N ATOM 477 CA TYR A 32 -1.685 0.948 -1.576 1.00 0.00 C ATOM 478 C TYR A 32 -0.585 1.101 -0.547 1.00 0.00 C ATOM 479 O TYR A 32 -0.854 1.249 0.646 1.00 0.00 O ATOM 480 CB TYR A 32 -1.963 2.314 -2.207 1.00 0.00 C ATOM 481 CG TYR A 32 -2.739 2.277 -3.505 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.121 2.180 -3.509 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.086 2.373 -4.727 1.00 0.00 C ATOM 484 CE1 TYR A 32 -4.834 2.177 -4.688 1.00 0.00 C ATOM 485 CE2 TYR A 32 -2.790 2.366 -5.913 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.166 2.269 -5.888 1.00 0.00 C ATOM 487 OH TYR A 32 -4.875 2.272 -7.068 1.00 0.00 O ATOM 0 H TYR A 32 -3.074 0.797 -0.021 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.378 0.254 -2.358 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.514 2.922 -1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.011 2.815 -2.385 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.650 2.105 -2.570 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.009 2.454 -4.749 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.911 2.103 -4.671 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.267 2.436 -6.855 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.254 2.344 -7.823 1.00 0.00 H new ATOM 497 N CYS A 33 0.649 1.065 -1.008 1.00 0.00 N ATOM 498 CA CYS A 33 1.779 1.301 -0.136 1.00 0.00 C ATOM 499 C CYS A 33 1.998 2.793 0.028 1.00 0.00 C ATOM 500 O CYS A 33 2.474 3.466 -0.888 1.00 0.00 O ATOM 501 CB CYS A 33 3.036 0.632 -0.688 1.00 0.00 C ATOM 502 SG CYS A 33 2.944 -1.184 -0.702 1.00 0.00 S ATOM 0 H CYS A 33 0.893 0.875 -1.980 1.00 0.00 H new ATOM 0 HA CYS A 33 1.566 0.865 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.211 0.987 -1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.894 0.940 -0.091 1.00 0.00 H new ATOM 507 N ARG A 34 1.620 3.303 1.186 1.00 0.00 N ATOM 508 CA ARG A 34 1.762 4.716 1.483 1.00 0.00 C ATOM 509 C ARG A 34 2.729 4.906 2.634 1.00 0.00 C ATOM 510 O ARG A 34 2.956 3.987 3.423 1.00 0.00 O ATOM 511 CB ARG A 34 0.413 5.334 1.850 1.00 0.00 C ATOM 512 CG ARG A 34 -0.609 5.342 0.728 1.00 0.00 C ATOM 513 CD ARG A 34 -0.152 6.171 -0.465 1.00 0.00 C ATOM 514 NE ARG A 34 -1.229 6.354 -1.444 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.043 6.733 -2.705 1.00 0.00 C ATOM 516 NH1 ARG A 34 0.174 7.027 -3.147 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.085 6.853 -3.518 1.00 0.00 N ATOM 0 H ARG A 34 1.209 2.754 1.941 1.00 0.00 H new ATOM 0 HA ARG A 34 2.145 5.214 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.002 4.788 2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.577 6.360 2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.798 4.318 0.405 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.553 5.738 1.102 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.195 7.145 -0.120 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.696 5.682 -0.944 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.186 6.179 -1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.974 6.963 -2.518 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.309 7.317 -4.116 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.025 6.655 -3.175 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.946 7.144 -4.486 1.00 0.00 H new ATOM 531 N ASP A 35 3.298 6.092 2.724 1.00 0.00 N ATOM 532 CA ASP A 35 4.233 6.408 3.783 1.00 0.00 C ATOM 533 C ASP A 35 3.504 7.084 4.938 1.00 0.00 C ATOM 534 O ASP A 35 3.390 8.306 5.011 1.00 0.00 O ATOM 535 CB ASP A 35 5.385 7.274 3.250 1.00 0.00 C ATOM 536 CG ASP A 35 4.936 8.540 2.540 1.00 0.00 C ATOM 537 OD1 ASP A 35 4.346 8.436 1.442 1.00 0.00 O ATOM 538 OD2 ASP A 35 5.209 9.646 3.051 1.00 0.00 O ATOM 0 H ASP A 35 3.127 6.857 2.071 1.00 0.00 H new ATOM 0 HA ASP A 35 4.672 5.484 4.159 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.034 7.548 4.082 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.984 6.678 2.562 1.00 0.00 H new ATOM 543 N GLN A 36 2.993 6.258 5.836 1.00 0.00 N ATOM 544 CA GLN A 36 2.249 6.733 6.987 1.00 0.00 C ATOM 545 C GLN A 36 2.983 6.365 8.266 1.00 0.00 C ATOM 546 O GLN A 36 3.035 5.163 8.600 1.00 0.00 O ATOM 547 CB GLN A 36 0.838 6.138 6.997 1.00 0.00 C ATOM 548 CG GLN A 36 0.008 6.512 5.778 1.00 0.00 C ATOM 549 CD GLN A 36 -0.268 8.002 5.691 1.00 0.00 C ATOM 550 OE1 GLN A 36 -0.366 8.689 6.707 1.00 0.00 O ATOM 551 NE2 GLN A 36 -0.393 8.511 4.476 1.00 0.00 N ATOM 552 OXT GLN A 36 3.521 7.276 8.925 1.00 0.00 O ATOM 0 H GLN A 36 3.083 5.243 5.787 1.00 0.00 H new ATOM 0 HA GLN A 36 2.165 7.818 6.925 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.912 5.052 7.056 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.319 6.472 7.895 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.529 6.190 4.876 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.939 5.973 5.809 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.305 7.907 3.659 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.577 9.507 4.357 1.00 0.00 H new TER 561 GLN A 36