USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 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 NoAdj-H: A 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD NoAdj-H: A 2 MED H : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Set 1.1: A 12 HIS : no HE2:sc= -0.073 X(o=-0.44,f=-0.43) USER MOD Set 1.2: A 27 MET CE :methyl 158:sc= -0.37 (180deg=-1.53!) USER MOD Single : A 1 ILE N :NH3+ 153:sc= -0.109 (180deg=-0.434) USER MOD Single : A 2 MED CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.601 X(o=-0.6,f=-0.32) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 6:sc= 1.46 USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= 0.459 (180deg=0.0911) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0738 K(o=-0.074,f=-1.6!) USER MOD Single : A 25 LYS NZ :NH3+ 151:sc= -0.181 (180deg=-0.718) USER MOD Single : A 30 THR OG1 : rot -89:sc= -0.545 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0468 K(o=-0.047,f=-5.7!) USER MOD Single : A 36 ASN : amide:sc= -0.396 X(o=-0.4,f=-0.053) USER MOD Single : A 37 GLN : amide:sc= -0.127 K(o=-0.13,f=-0.83) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -7.413 11.002 -15.337 1.00 0.00 N ATOM 2 CA ILE A 1 -6.945 11.138 -13.933 1.00 0.00 C ATOM 3 C ILE A 1 -5.423 11.190 -13.865 1.00 0.00 C ATOM 4 O ILE A 1 -4.820 10.755 -12.885 1.00 0.00 O ATOM 5 CB ILE A 1 -7.443 9.969 -13.062 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.191 8.635 -13.767 1.00 0.00 C ATOM 7 CG2 ILE A 1 -8.922 10.136 -12.745 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.793 7.519 -12.825 1.00 0.00 C ATOM 0 H1 ILE A 1 -8.338 10.526 -15.350 1.00 0.00 H new ATOM 0 H2 ILE A 1 -7.503 11.945 -15.766 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.726 10.440 -15.879 1.00 0.00 H new ATOM 0 HA ILE A 1 -7.357 12.072 -13.550 1.00 0.00 H new ATOM 0 HB ILE A 1 -6.888 9.973 -12.124 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.093 8.341 -14.305 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.406 8.769 -14.511 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -9.259 9.302 -12.129 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -9.075 11.071 -12.205 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -9.493 10.155 -13.673 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.630 6.603 -13.394 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.874 7.792 -12.306 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.587 7.357 -12.096 1.00 0.00 H new HETATM 22 N MED A 2 -4.807 11.728 -14.912 1.00 0.00 N HETATM 23 CA MED A 2 -3.354 11.837 -14.971 1.00 0.00 C HETATM 24 C MED A 2 -2.704 10.457 -14.995 1.00 0.00 C HETATM 25 O MED A 2 -3.349 9.463 -15.326 1.00 0.00 O HETATM 26 CB MED A 2 -2.932 12.636 -16.206 1.00 0.00 C HETATM 27 CG MED A 2 -1.761 13.572 -15.955 1.00 0.00 C HETATM 28 SD MED A 2 -0.655 13.698 -17.374 1.00 0.00 S HETATM 29 CE MED A 2 0.719 14.594 -16.655 1.00 0.00 C HETATM 0 HG3 MED A 2 -2.140 14.563 -15.706 1.00 0.00 H new HETATM 0 HG2 MED A 2 -1.198 13.220 -15.091 1.00 0.00 H new HETATM 0 HE3 MED A 2 1.488 14.750 -17.412 1.00 0.00 H new HETATM 0 HE2 MED A 2 0.371 15.559 -16.287 1.00 0.00 H new HETATM 0 HE1 MED A 2 1.135 14.019 -15.828 1.00 0.00 H new HETATM 0 HB3 MED A 2 -2.667 11.942 -17.004 1.00 0.00 H new HETATM 0 HB2 MED A 2 -3.783 13.219 -16.559 1.00 0.00 H new HETATM 0 HA MED A 2 -3.017 12.360 -14.076 1.00 0.00 H new ATOM 39 N PHE A 3 -1.424 10.405 -14.642 1.00 0.00 N ATOM 40 CA PHE A 3 -0.687 9.146 -14.623 1.00 0.00 C ATOM 41 C PHE A 3 -0.020 8.926 -13.269 1.00 0.00 C ATOM 42 O PHE A 3 1.043 8.310 -13.182 1.00 0.00 O ATOM 43 CB PHE A 3 0.367 9.131 -15.732 1.00 0.00 C ATOM 44 CG PHE A 3 0.913 7.763 -16.022 1.00 0.00 C ATOM 45 CD1 PHE A 3 0.136 6.814 -16.668 1.00 0.00 C ATOM 46 CD2 PHE A 3 2.203 7.423 -15.647 1.00 0.00 C ATOM 47 CE1 PHE A 3 0.635 5.554 -16.936 1.00 0.00 C ATOM 48 CE2 PHE A 3 2.708 6.164 -15.912 1.00 0.00 C ATOM 49 CZ PHE A 3 1.923 5.228 -16.556 1.00 0.00 C ATOM 0 H PHE A 3 -0.875 11.219 -14.365 1.00 0.00 H new ATOM 0 HA PHE A 3 -1.396 8.336 -14.794 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.070 9.539 -16.643 1.00 0.00 H new ATOM 0 HB3 PHE A 3 1.189 9.789 -15.450 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.872 7.063 -16.965 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.821 8.150 -15.142 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.019 4.825 -17.442 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.716 5.912 -15.616 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.315 4.243 -16.762 1.00 0.00 H new ATOM 59 N PHE A 4 -0.652 9.432 -12.215 1.00 0.00 N ATOM 60 CA PHE A 4 -0.121 9.290 -10.865 1.00 0.00 C ATOM 61 C PHE A 4 -1.121 9.796 -9.831 1.00 0.00 C ATOM 62 O PHE A 4 -1.186 10.993 -9.550 1.00 0.00 O ATOM 63 CB PHE A 4 1.199 10.051 -10.730 1.00 0.00 C ATOM 64 CG PHE A 4 2.112 9.486 -9.677 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.749 9.515 -8.341 1.00 0.00 C ATOM 66 CD2 PHE A 4 3.330 8.928 -10.027 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.586 8.997 -7.371 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.171 8.408 -9.061 1.00 0.00 C ATOM 69 CZ PHE A 4 3.800 8.443 -7.732 1.00 0.00 C ATOM 0 H PHE A 4 -1.532 9.944 -12.270 1.00 0.00 H new ATOM 0 HA PHE A 4 0.059 8.231 -10.682 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.715 10.041 -11.690 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.986 11.093 -10.493 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.802 9.947 -8.054 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.626 8.899 -11.065 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.292 9.025 -6.332 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.118 7.974 -9.346 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.457 8.039 -6.976 1.00 0.00 H new ATOM 79 N GLU A 5 -1.899 8.877 -9.268 1.00 0.00 N ATOM 80 CA GLU A 5 -2.896 9.231 -8.264 1.00 0.00 C ATOM 81 C GLU A 5 -3.589 7.983 -7.723 1.00 0.00 C ATOM 82 O GLU A 5 -4.740 7.703 -8.058 1.00 0.00 O ATOM 83 CB GLU A 5 -3.931 10.188 -8.859 1.00 0.00 C ATOM 84 CG GLU A 5 -4.453 11.214 -7.866 1.00 0.00 C ATOM 85 CD GLU A 5 -5.607 12.028 -8.420 1.00 0.00 C ATOM 86 OE1 GLU A 5 -5.702 12.155 -9.659 1.00 0.00 O ATOM 87 OE2 GLU A 5 -6.415 12.535 -7.616 1.00 0.00 O ATOM 0 H GLU A 5 -1.858 7.882 -9.490 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.386 9.727 -7.439 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.487 10.709 -9.707 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.770 9.609 -9.245 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.776 10.704 -6.958 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.642 11.886 -7.583 1.00 0.00 H new ATOM 94 N MET A 6 -2.877 7.235 -6.884 1.00 0.00 N ATOM 95 CA MET A 6 -3.422 6.016 -6.295 1.00 0.00 C ATOM 96 C MET A 6 -4.471 6.342 -5.238 1.00 0.00 C ATOM 97 O MET A 6 -4.870 7.496 -5.081 1.00 0.00 O ATOM 98 CB MET A 6 -2.300 5.181 -5.676 1.00 0.00 C ATOM 99 CG MET A 6 -1.125 4.951 -6.612 1.00 0.00 C ATOM 100 SD MET A 6 0.460 4.953 -5.750 1.00 0.00 S ATOM 101 CE MET A 6 1.462 3.995 -6.883 1.00 0.00 C ATOM 0 H MET A 6 -1.922 7.452 -6.597 1.00 0.00 H new ATOM 0 HA MET A 6 -3.900 5.441 -7.088 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.943 5.679 -4.774 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.704 4.216 -5.369 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.255 3.998 -7.124 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.119 5.726 -7.378 1.00 0.00 H new ATOM 0 HE1 MET A 6 2.474 3.907 -6.488 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.030 3.001 -6.999 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.492 4.493 -7.852 1.00 0.00 H new ATOM 111 N GLN A 7 -4.914 5.318 -4.516 1.00 0.00 N ATOM 112 CA GLN A 7 -5.918 5.495 -3.473 1.00 0.00 C ATOM 113 C GLN A 7 -5.618 4.600 -2.274 1.00 0.00 C ATOM 114 O GLN A 7 -4.610 3.896 -2.249 1.00 0.00 O ATOM 115 CB GLN A 7 -7.312 5.188 -4.021 1.00 0.00 C ATOM 116 CG GLN A 7 -7.901 6.316 -4.851 1.00 0.00 C ATOM 117 CD GLN A 7 -7.915 7.640 -4.111 1.00 0.00 C ATOM 118 OE1 GLN A 7 -8.410 7.730 -2.988 1.00 0.00 O ATOM 119 NE2 GLN A 7 -7.370 8.674 -4.740 1.00 0.00 N ATOM 0 H GLN A 7 -4.594 4.357 -4.634 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.887 6.534 -3.144 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.263 4.286 -4.631 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.982 4.973 -3.188 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.326 6.424 -5.770 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.919 6.055 -5.141 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.971 8.552 -5.671 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.350 9.590 -4.292 1.00 0.00 H new ATOM 128 N ALA A 8 -6.501 4.634 -1.280 1.00 0.00 N ATOM 129 CA ALA A 8 -6.330 3.825 -0.079 1.00 0.00 C ATOM 130 C ALA A 8 -7.060 2.493 -0.204 1.00 0.00 C ATOM 131 O ALA A 8 -8.172 2.429 -0.727 1.00 0.00 O ATOM 132 CB ALA A 8 -6.822 4.585 1.143 1.00 0.00 C ATOM 0 H ALA A 8 -7.341 5.213 -1.283 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.267 3.616 0.039 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.688 3.969 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.252 5.508 1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.879 4.823 1.022 1.00 0.00 H new ATOM 138 N CYS A 9 -6.426 1.430 0.281 1.00 0.00 N ATOM 139 CA CYS A 9 -7.013 0.096 0.227 1.00 0.00 C ATOM 140 C CYS A 9 -8.323 0.045 1.006 1.00 0.00 C ATOM 141 O CYS A 9 -9.199 -0.769 0.714 1.00 0.00 O ATOM 142 CB CYS A 9 -6.036 -0.935 0.788 1.00 0.00 C ATOM 143 SG CYS A 9 -6.358 -2.640 0.234 1.00 0.00 S ATOM 0 H CYS A 9 -5.504 1.467 0.716 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.222 -0.139 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.023 -0.655 0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.077 -0.904 1.877 1.00 0.00 H new ATOM 148 N TRP A 10 -8.454 0.922 1.994 1.00 0.00 N ATOM 149 CA TRP A 10 -9.665 0.976 2.809 1.00 0.00 C ATOM 150 C TRP A 10 -10.746 1.784 2.100 1.00 0.00 C ATOM 151 O TRP A 10 -11.883 1.333 1.959 1.00 0.00 O ATOM 152 CB TRP A 10 -9.390 1.582 4.197 1.00 0.00 C ATOM 153 CG TRP A 10 -8.042 2.218 4.345 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.831 1.597 4.457 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.786 3.614 4.402 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.833 2.538 4.574 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.399 3.787 4.543 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.608 4.728 4.343 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.816 5.049 4.626 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.036 5.983 4.425 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.649 6.136 4.565 1.00 0.00 C ATOM 0 H TRP A 10 -7.740 1.604 2.251 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.010 -0.048 2.949 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.155 2.329 4.411 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.491 0.798 4.948 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.679 0.528 4.454 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.837 2.339 4.668 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.677 4.617 4.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.748 5.167 4.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.666 6.859 4.381 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.229 7.129 4.626 1.00 0.00 H new ATOM 172 N SER A 11 -10.380 2.980 1.650 1.00 0.00 N ATOM 173 CA SER A 11 -11.314 3.854 0.951 1.00 0.00 C ATOM 174 C SER A 11 -11.857 3.180 -0.307 1.00 0.00 C ATOM 175 O SER A 11 -12.926 3.540 -0.802 1.00 0.00 O ATOM 176 CB SER A 11 -10.633 5.173 0.584 1.00 0.00 C ATOM 177 OG SER A 11 -11.513 6.019 -0.135 1.00 0.00 O ATOM 0 H SER A 11 -9.442 3.366 1.757 1.00 0.00 H new ATOM 0 HA SER A 11 -12.150 4.058 1.620 1.00 0.00 H new ATOM 0 HB2 SER A 11 -10.298 5.677 1.490 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.745 4.973 -0.016 1.00 0.00 H new ATOM 0 HG SER A 11 -11.054 6.856 -0.356 1.00 0.00 H new ATOM 183 N HIS A 12 -11.115 2.202 -0.821 1.00 0.00 N ATOM 184 CA HIS A 12 -11.524 1.481 -2.023 1.00 0.00 C ATOM 185 C HIS A 12 -12.160 0.134 -1.677 1.00 0.00 C ATOM 186 O HIS A 12 -12.447 -0.669 -2.565 1.00 0.00 O ATOM 187 CB HIS A 12 -10.321 1.267 -2.943 1.00 0.00 C ATOM 188 CG HIS A 12 -10.694 1.053 -4.378 1.00 0.00 C ATOM 189 ND1 HIS A 12 -10.671 -0.185 -4.986 1.00 0.00 N ATOM 190 CD2 HIS A 12 -11.103 1.929 -5.326 1.00 0.00 C ATOM 191 CE1 HIS A 12 -11.047 -0.061 -6.247 1.00 0.00 C ATOM 192 NE2 HIS A 12 -11.315 1.210 -6.478 1.00 0.00 N ATOM 0 H HIS A 12 -10.228 1.891 -0.424 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.271 2.086 -2.537 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.662 2.132 -2.873 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.754 0.405 -2.591 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.405 -1.060 -4.533 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.237 2.993 -5.200 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.122 -0.863 -6.966 1.00 0.00 H new ATOM 201 N SER A 13 -12.381 -0.109 -0.386 1.00 0.00 N ATOM 202 CA SER A 13 -12.987 -1.358 0.069 1.00 0.00 C ATOM 203 C SER A 13 -12.240 -2.569 -0.485 1.00 0.00 C ATOM 204 O SER A 13 -12.700 -3.219 -1.424 1.00 0.00 O ATOM 205 CB SER A 13 -14.458 -1.415 -0.348 1.00 0.00 C ATOM 206 OG SER A 13 -14.586 -1.623 -1.744 1.00 0.00 O ATOM 0 H SER A 13 -12.149 0.543 0.363 1.00 0.00 H new ATOM 0 HA SER A 13 -12.921 -1.386 1.157 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.961 -2.219 0.190 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.954 -0.486 -0.069 1.00 0.00 H new ATOM 0 HG SER A 13 -13.701 -1.779 -2.134 1.00 0.00 H new ATOM 212 N GLY A 14 -11.086 -2.867 0.105 1.00 0.00 N ATOM 213 CA GLY A 14 -10.293 -3.999 -0.341 1.00 0.00 C ATOM 214 C GLY A 14 -9.679 -4.766 0.815 1.00 0.00 C ATOM 215 O GLY A 14 -10.157 -4.684 1.946 1.00 0.00 O ATOM 0 H GLY A 14 -10.686 -2.345 0.884 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.921 -4.671 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.501 -3.647 -1.001 1.00 0.00 H new ATOM 219 N VAL A 15 -8.614 -5.510 0.532 1.00 0.00 N ATOM 220 CA VAL A 15 -7.933 -6.293 1.558 1.00 0.00 C ATOM 221 C VAL A 15 -6.421 -6.230 1.368 1.00 0.00 C ATOM 222 O VAL A 15 -5.940 -5.852 0.303 1.00 0.00 O ATOM 223 CB VAL A 15 -8.384 -7.768 1.535 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.919 -8.489 2.790 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.896 -7.863 1.386 1.00 0.00 C ATOM 0 H VAL A 15 -8.204 -5.587 -0.399 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.199 -5.860 2.522 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.926 -8.255 0.674 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.247 -9.528 2.755 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.831 -8.453 2.848 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.345 -8.003 3.668 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.195 -8.911 1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.377 -7.360 2.225 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.200 -7.386 0.454 1.00 0.00 H new ATOM 235 N CYS A 16 -5.674 -6.598 2.403 1.00 0.00 N ATOM 236 CA CYS A 16 -4.218 -6.576 2.333 1.00 0.00 C ATOM 237 C CYS A 16 -3.633 -7.938 2.694 1.00 0.00 C ATOM 238 O CYS A 16 -3.656 -8.349 3.854 1.00 0.00 O ATOM 239 CB CYS A 16 -3.659 -5.498 3.263 1.00 0.00 C ATOM 240 SG CYS A 16 -3.758 -3.812 2.579 1.00 0.00 S ATOM 0 H CYS A 16 -6.051 -6.914 3.297 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.931 -6.343 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.202 -5.529 4.208 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.617 -5.729 3.486 1.00 0.00 H new ATOM 245 N ARG A 17 -3.107 -8.633 1.689 1.00 0.00 N ATOM 246 CA ARG A 17 -2.514 -9.950 1.894 1.00 0.00 C ATOM 247 C ARG A 17 -1.009 -9.913 1.655 1.00 0.00 C ATOM 248 O ARG A 17 -0.472 -8.922 1.162 1.00 0.00 O ATOM 249 CB ARG A 17 -3.166 -10.976 0.967 1.00 0.00 C ATOM 250 CG ARG A 17 -4.686 -10.913 0.962 1.00 0.00 C ATOM 251 CD ARG A 17 -5.304 -12.294 1.117 1.00 0.00 C ATOM 252 NE ARG A 17 -6.604 -12.241 1.783 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.758 -12.100 3.098 1.00 0.00 C ATOM 254 NH1 ARG A 17 -5.699 -11.998 3.890 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.976 -12.063 3.622 1.00 0.00 N ATOM 0 H ARG A 17 -3.080 -8.305 0.724 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.691 -10.243 2.929 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.801 -10.820 -0.048 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.853 -11.976 1.268 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.027 -10.268 1.772 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.029 -10.463 0.031 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.418 -12.752 0.135 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.629 -12.931 1.689 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.442 -12.316 1.207 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.760 -12.027 3.492 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.823 -11.890 4.897 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.794 -12.143 3.018 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.095 -11.955 4.629 1.00 0.00 H new ATOM 269 N ASP A 18 -0.331 -11.001 2.009 1.00 0.00 N ATOM 270 CA ASP A 18 1.108 -11.095 1.839 1.00 0.00 C ATOM 271 C ASP A 18 1.498 -10.936 0.376 1.00 0.00 C ATOM 272 O ASP A 18 0.724 -11.246 -0.529 1.00 0.00 O ATOM 273 CB ASP A 18 1.622 -12.433 2.374 1.00 0.00 C ATOM 274 CG ASP A 18 3.116 -12.418 2.626 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.538 -11.847 3.654 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.864 -12.978 1.798 1.00 0.00 O ATOM 0 H ASP A 18 -0.761 -11.831 2.417 1.00 0.00 H new ATOM 0 HA ASP A 18 1.566 -10.285 2.407 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.102 -12.674 3.301 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.384 -13.222 1.661 1.00 0.00 H new ATOM 281 N LYS A 19 2.709 -10.449 0.164 1.00 0.00 N ATOM 282 CA LYS A 19 3.235 -10.234 -1.181 1.00 0.00 C ATOM 283 C LYS A 19 3.607 -11.556 -1.848 1.00 0.00 C ATOM 284 O LYS A 19 3.660 -11.648 -3.074 1.00 0.00 O ATOM 285 CB LYS A 19 4.463 -9.320 -1.125 1.00 0.00 C ATOM 286 CG LYS A 19 4.157 -7.863 -1.435 1.00 0.00 C ATOM 287 CD LYS A 19 5.299 -7.204 -2.191 1.00 0.00 C ATOM 288 CE LYS A 19 6.257 -6.494 -1.249 1.00 0.00 C ATOM 289 NZ LYS A 19 6.076 -5.016 -1.281 1.00 0.00 N ATOM 0 H LYS A 19 3.354 -10.192 0.911 1.00 0.00 H new ATOM 0 HA LYS A 19 2.454 -9.759 -1.775 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.908 -9.385 -0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.208 -9.684 -1.833 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.243 -7.800 -2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.974 -7.323 -0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.841 -7.958 -2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.896 -6.489 -2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.102 -6.857 -0.233 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.283 -6.740 -1.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.289 -4.620 -0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.719 -4.603 -1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.093 -4.792 -1.536 1.00 0.00 H new ATOM 303 N SER A 20 3.877 -12.575 -1.036 1.00 0.00 N ATOM 304 CA SER A 20 4.258 -13.884 -1.553 1.00 0.00 C ATOM 305 C SER A 20 3.080 -14.852 -1.551 1.00 0.00 C ATOM 306 O SER A 20 3.267 -16.069 -1.527 1.00 0.00 O ATOM 307 CB SER A 20 5.401 -14.455 -0.717 1.00 0.00 C ATOM 308 OG SER A 20 6.526 -14.756 -1.524 1.00 0.00 O ATOM 0 H SER A 20 3.839 -12.518 -0.018 1.00 0.00 H new ATOM 0 HA SER A 20 4.584 -13.757 -2.585 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.684 -13.738 0.054 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.065 -15.357 -0.205 1.00 0.00 H new ATOM 0 HG SER A 20 7.243 -15.118 -0.963 1.00 0.00 H new ATOM 314 N GLU A 21 1.867 -14.312 -1.580 1.00 0.00 N ATOM 315 CA GLU A 21 0.673 -15.130 -1.585 1.00 0.00 C ATOM 316 C GLU A 21 0.418 -15.702 -2.967 1.00 0.00 C ATOM 317 O GLU A 21 0.826 -15.140 -3.983 1.00 0.00 O ATOM 318 CB GLU A 21 -0.537 -14.320 -1.126 1.00 0.00 C ATOM 319 CG GLU A 21 -1.465 -15.088 -0.198 1.00 0.00 C ATOM 320 CD GLU A 21 -2.870 -15.220 -0.753 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.535 -14.180 -0.939 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.305 -16.365 -1.000 1.00 0.00 O ATOM 0 H GLU A 21 1.690 -13.308 -1.600 1.00 0.00 H new ATOM 0 HA GLU A 21 0.829 -15.954 -0.889 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.190 -13.421 -0.617 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.099 -13.994 -2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.054 -16.082 -0.021 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.506 -14.583 0.767 1.00 0.00 H new ATOM 329 N ARG A 22 -0.252 -16.833 -2.978 1.00 0.00 N ATOM 330 CA ARG A 22 -0.579 -17.533 -4.206 1.00 0.00 C ATOM 331 C ARG A 22 -2.058 -17.388 -4.560 1.00 0.00 C ATOM 332 O ARG A 22 -2.472 -17.713 -5.673 1.00 0.00 O ATOM 333 CB ARG A 22 -0.221 -19.007 -4.047 1.00 0.00 C ATOM 334 CG ARG A 22 1.097 -19.382 -4.699 1.00 0.00 C ATOM 335 CD ARG A 22 0.912 -20.439 -5.776 1.00 0.00 C ATOM 336 NE ARG A 22 2.083 -20.549 -6.642 1.00 0.00 N ATOM 337 CZ ARG A 22 3.235 -21.099 -6.265 1.00 0.00 C ATOM 338 NH1 ARG A 22 3.374 -21.589 -5.040 1.00 0.00 N ATOM 339 NH2 ARG A 22 4.250 -21.159 -7.116 1.00 0.00 N ATOM 0 H ARG A 22 -0.588 -17.297 -2.134 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.004 -17.092 -5.020 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.174 -19.249 -2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.017 -19.615 -4.478 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.552 -18.493 -5.136 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.786 -19.753 -3.940 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.716 -21.403 -5.307 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.037 -20.193 -6.378 1.00 0.00 H new ATOM 0 HE ARG A 22 2.014 -20.183 -7.591 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.596 -21.545 -4.382 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.259 -22.009 -4.756 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.148 -20.784 -8.059 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.133 -21.580 -6.828 1.00 0.00 H new ATOM 353 N ASN A 23 -2.850 -16.905 -3.610 1.00 0.00 N ATOM 354 CA ASN A 23 -4.281 -16.725 -3.829 1.00 0.00 C ATOM 355 C ASN A 23 -4.695 -15.282 -3.561 1.00 0.00 C ATOM 356 O ASN A 23 -5.438 -15.002 -2.620 1.00 0.00 O ATOM 357 CB ASN A 23 -5.077 -17.675 -2.933 1.00 0.00 C ATOM 358 CG ASN A 23 -6.492 -17.892 -3.430 1.00 0.00 C ATOM 359 OD1 ASN A 23 -6.843 -17.483 -4.538 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.314 -18.539 -2.613 1.00 0.00 N ATOM 0 H ASN A 23 -2.527 -16.631 -2.682 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.497 -16.956 -4.872 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.563 -18.635 -2.879 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.109 -17.273 -1.920 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.279 -18.715 -2.894 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.981 -18.860 -1.704 1.00 0.00 H new ATOM 367 N CYS A 24 -4.209 -14.368 -4.394 1.00 0.00 N ATOM 368 CA CYS A 24 -4.527 -12.953 -4.243 1.00 0.00 C ATOM 369 C CYS A 24 -4.900 -12.328 -5.583 1.00 0.00 C ATOM 370 O CYS A 24 -4.372 -12.710 -6.626 1.00 0.00 O ATOM 371 CB CYS A 24 -3.340 -12.207 -3.633 1.00 0.00 C ATOM 372 SG CYS A 24 -3.810 -10.835 -2.530 1.00 0.00 S ATOM 0 H CYS A 24 -3.594 -14.581 -5.180 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.385 -12.870 -3.576 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.728 -12.915 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.719 -11.815 -4.438 1.00 0.00 H new ATOM 377 N LYS A 25 -5.809 -11.358 -5.542 1.00 0.00 N ATOM 378 CA LYS A 25 -6.248 -10.666 -6.749 1.00 0.00 C ATOM 379 C LYS A 25 -5.685 -9.246 -6.787 1.00 0.00 C ATOM 380 O LYS A 25 -6.277 -8.321 -6.230 1.00 0.00 O ATOM 381 CB LYS A 25 -7.777 -10.622 -6.807 1.00 0.00 C ATOM 382 CG LYS A 25 -8.429 -11.994 -6.746 1.00 0.00 C ATOM 383 CD LYS A 25 -9.045 -12.379 -8.080 1.00 0.00 C ATOM 384 CE LYS A 25 -8.100 -13.241 -8.902 1.00 0.00 C ATOM 385 NZ LYS A 25 -7.794 -14.531 -8.226 1.00 0.00 N ATOM 0 H LYS A 25 -6.256 -11.033 -4.685 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.875 -11.214 -7.615 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.146 -10.017 -5.979 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.083 -10.124 -7.727 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.686 -12.738 -6.459 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.199 -11.998 -5.974 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.976 -12.919 -7.910 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.297 -11.478 -8.639 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.545 -13.439 -9.877 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.173 -12.696 -9.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.591 -15.258 -8.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.965 -14.412 -7.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.611 -14.826 -7.655 1.00 0.00 H new ATOM 399 N PRO A 26 -4.525 -9.055 -7.443 1.00 0.00 N ATOM 400 CA PRO A 26 -3.879 -7.743 -7.545 1.00 0.00 C ATOM 401 C PRO A 26 -4.861 -6.620 -7.867 1.00 0.00 C ATOM 402 O PRO A 26 -5.439 -6.577 -8.953 1.00 0.00 O ATOM 403 CB PRO A 26 -2.893 -7.935 -8.695 1.00 0.00 C ATOM 404 CG PRO A 26 -2.526 -9.378 -8.636 1.00 0.00 C ATOM 405 CD PRO A 26 -3.747 -10.105 -8.131 1.00 0.00 C ATOM 0 HA PRO A 26 -3.418 -7.443 -6.604 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -3.346 -7.680 -9.653 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.017 -7.298 -8.577 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.234 -9.745 -9.620 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.677 -9.536 -7.971 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.313 -10.551 -8.949 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.478 -10.913 -7.451 1.00 0.00 H new ATOM 413 N MET A 27 -5.039 -5.709 -6.914 1.00 0.00 N ATOM 414 CA MET A 27 -5.942 -4.580 -7.093 1.00 0.00 C ATOM 415 C MET A 27 -5.155 -3.279 -7.221 1.00 0.00 C ATOM 416 O MET A 27 -4.696 -2.720 -6.225 1.00 0.00 O ATOM 417 CB MET A 27 -6.918 -4.489 -5.918 1.00 0.00 C ATOM 418 CG MET A 27 -8.340 -4.145 -6.331 1.00 0.00 C ATOM 419 SD MET A 27 -9.305 -3.440 -4.981 1.00 0.00 S ATOM 420 CE MET A 27 -10.969 -3.654 -5.605 1.00 0.00 C ATOM 0 H MET A 27 -4.568 -5.732 -6.009 1.00 0.00 H new ATOM 0 HA MET A 27 -6.508 -4.736 -8.011 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.923 -5.441 -5.387 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.560 -3.735 -5.217 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.312 -3.438 -7.160 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.836 -5.045 -6.696 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.674 -3.642 -4.774 1.00 0.00 H new ATOM 0 HE2 MET A 27 -11.206 -2.843 -6.294 1.00 0.00 H new ATOM 0 HE3 MET A 27 -11.042 -4.607 -6.128 1.00 0.00 H new ATOM 430 N ALA A 28 -4.997 -2.807 -8.453 1.00 0.00 N ATOM 431 CA ALA A 28 -4.261 -1.577 -8.714 1.00 0.00 C ATOM 432 C ALA A 28 -5.016 -0.358 -8.197 1.00 0.00 C ATOM 433 O ALA A 28 -6.037 -0.484 -7.523 1.00 0.00 O ATOM 434 CB ALA A 28 -3.984 -1.439 -10.204 1.00 0.00 C ATOM 0 H ALA A 28 -5.370 -3.259 -9.288 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.312 -1.631 -8.180 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.434 -0.516 -10.388 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.392 -2.289 -10.544 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.928 -1.413 -10.749 1.00 0.00 H new ATOM 440 N TRP A 29 -4.507 0.825 -8.528 1.00 0.00 N ATOM 441 CA TRP A 29 -5.121 2.077 -8.112 1.00 0.00 C ATOM 442 C TRP A 29 -5.405 2.088 -6.611 1.00 0.00 C ATOM 443 O TRP A 29 -6.456 2.555 -6.173 1.00 0.00 O ATOM 444 CB TRP A 29 -6.409 2.319 -8.895 1.00 0.00 C ATOM 445 CG TRP A 29 -6.414 1.702 -10.264 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.332 0.824 -10.762 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.457 1.919 -11.308 1.00 0.00 C ATOM 448 NE1 TRP A 29 -7.005 0.481 -12.051 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.859 1.140 -12.409 1.00 0.00 C ATOM 450 CE3 TRP A 29 -4.301 2.696 -11.418 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -5.144 1.116 -13.605 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -3.593 2.671 -12.605 1.00 0.00 C ATOM 453 CH2 TRP A 29 -4.017 1.886 -13.685 1.00 0.00 C ATOM 0 H TRP A 29 -3.663 0.940 -9.089 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.417 2.882 -8.325 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.249 1.922 -8.325 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.568 3.393 -8.991 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.190 0.453 -10.222 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.530 -0.160 -12.645 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.967 3.305 -10.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.468 0.511 -14.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.697 3.267 -12.701 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.442 1.889 -14.599 1.00 0.00 H new ATOM 464 N THR A 30 -4.460 1.573 -5.830 1.00 0.00 N ATOM 465 CA THR A 30 -4.602 1.527 -4.378 1.00 0.00 C ATOM 466 C THR A 30 -3.359 0.924 -3.731 1.00 0.00 C ATOM 467 O THR A 30 -2.634 0.153 -4.360 1.00 0.00 O ATOM 468 CB THR A 30 -5.840 0.718 -3.987 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.054 0.772 -2.588 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.753 -0.740 -4.380 1.00 0.00 C ATOM 0 H THR A 30 -3.586 1.181 -6.179 1.00 0.00 H new ATOM 0 HA THR A 30 -4.720 2.549 -4.017 1.00 0.00 H new ATOM 0 HB THR A 30 -6.666 1.176 -4.532 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.566 0.041 -2.154 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.664 -1.255 -4.073 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.638 -0.819 -5.461 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.894 -1.198 -3.890 1.00 0.00 H new ATOM 478 N TYR A 31 -3.117 1.281 -2.473 1.00 0.00 N ATOM 479 CA TYR A 31 -1.958 0.773 -1.746 1.00 0.00 C ATOM 480 C TYR A 31 -2.313 0.450 -0.297 1.00 0.00 C ATOM 481 O TYR A 31 -3.384 0.815 0.188 1.00 0.00 O ATOM 482 CB TYR A 31 -0.821 1.795 -1.789 1.00 0.00 C ATOM 483 CG TYR A 31 -1.174 3.124 -1.161 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.051 3.320 0.210 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.628 4.182 -1.937 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.373 4.533 0.788 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.951 5.399 -1.365 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.822 5.569 -0.003 1.00 0.00 C ATOM 489 OH TYR A 31 -2.142 6.779 0.570 1.00 0.00 O ATOM 0 H TYR A 31 -3.706 1.918 -1.937 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.634 -0.148 -2.230 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.048 1.381 -1.277 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.531 1.959 -2.827 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.698 2.511 0.833 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.731 4.053 -3.004 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.273 4.669 1.855 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.303 6.212 -1.982 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.441 7.402 -0.125 1.00 0.00 H new ATOM 499 N CYS A 32 -1.403 -0.235 0.391 1.00 0.00 N ATOM 500 CA CYS A 32 -1.613 -0.607 1.786 1.00 0.00 C ATOM 501 C CYS A 32 -0.728 0.223 2.708 1.00 0.00 C ATOM 502 O CYS A 32 0.111 0.999 2.250 1.00 0.00 O ATOM 503 CB CYS A 32 -1.321 -2.097 1.988 1.00 0.00 C ATOM 504 SG CYS A 32 -2.173 -2.855 3.411 1.00 0.00 S ATOM 0 H CYS A 32 -0.512 -0.544 0.003 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.656 -0.410 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.605 -2.635 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.246 -2.229 2.113 1.00 0.00 H new ATOM 509 N GLU A 33 -0.921 0.052 4.009 1.00 0.00 N ATOM 510 CA GLU A 33 -0.142 0.780 5.004 1.00 0.00 C ATOM 511 C GLU A 33 1.243 0.162 5.168 1.00 0.00 C ATOM 512 O GLU A 33 2.213 0.858 5.469 1.00 0.00 O ATOM 513 CB GLU A 33 -0.874 0.785 6.349 1.00 0.00 C ATOM 514 CG GLU A 33 -0.897 2.146 7.025 1.00 0.00 C ATOM 515 CD GLU A 33 -1.584 2.114 8.376 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.434 1.224 8.589 1.00 0.00 O ATOM 517 OE2 GLU A 33 -1.272 2.978 9.222 1.00 0.00 O ATOM 0 H GLU A 33 -1.613 -0.587 4.402 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.023 1.807 4.658 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.899 0.447 6.196 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.397 0.066 7.015 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.125 2.503 7.150 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.407 2.860 6.379 1.00 0.00 H new ATOM 524 N ASN A 34 1.329 -1.149 4.968 1.00 0.00 N ATOM 525 CA ASN A 34 2.596 -1.861 5.094 1.00 0.00 C ATOM 526 C ASN A 34 3.295 -1.973 3.743 1.00 0.00 C ATOM 527 O ASN A 34 2.644 -2.059 2.702 1.00 0.00 O ATOM 528 CB ASN A 34 2.365 -3.255 5.679 1.00 0.00 C ATOM 529 CG ASN A 34 3.624 -3.842 6.286 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.554 -4.217 5.572 1.00 0.00 O ATOM 531 ND2 ASN A 34 3.660 -3.924 7.611 1.00 0.00 N ATOM 0 H ASN A 34 0.536 -1.740 4.718 1.00 0.00 H new ATOM 0 HA ASN A 34 3.237 -1.293 5.768 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.588 -3.202 6.441 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.999 -3.919 4.896 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.482 -4.310 8.076 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.866 -3.601 8.164 1.00 0.00 H new ATOM 538 N ARG A 35 4.625 -1.969 3.768 1.00 0.00 N ATOM 539 CA ARG A 35 5.415 -2.069 2.545 1.00 0.00 C ATOM 540 C ARG A 35 5.724 -3.526 2.198 1.00 0.00 C ATOM 541 O ARG A 35 6.677 -3.808 1.472 1.00 0.00 O ATOM 542 CB ARG A 35 6.715 -1.278 2.697 1.00 0.00 C ATOM 543 CG ARG A 35 6.825 -0.101 1.742 1.00 0.00 C ATOM 544 CD ARG A 35 7.322 -0.536 0.373 1.00 0.00 C ATOM 545 NE ARG A 35 8.664 -1.111 0.434 1.00 0.00 N ATOM 546 CZ ARG A 35 9.780 -0.389 0.496 1.00 0.00 C ATOM 547 NH1 ARG A 35 9.721 0.938 0.504 1.00 0.00 N ATOM 548 NH2 ARG A 35 10.959 -0.994 0.551 1.00 0.00 N ATOM 0 H ARG A 35 5.178 -1.898 4.622 1.00 0.00 H new ATOM 0 HA ARG A 35 4.828 -1.647 1.729 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.791 -0.913 3.721 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.559 -1.948 2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.851 0.378 1.641 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.505 0.643 2.157 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.633 -1.269 -0.047 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.325 0.321 -0.300 1.00 0.00 H new ATOM 0 HE ARG A 35 8.751 -2.127 0.429 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.817 1.409 0.463 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.580 1.486 0.552 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.010 -2.013 0.546 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.814 -0.441 0.599 1.00 0.00 H new ATOM 562 N ASN A 36 4.917 -4.447 2.717 1.00 0.00 N ATOM 563 CA ASN A 36 5.111 -5.866 2.456 1.00 0.00 C ATOM 564 C ASN A 36 3.772 -6.562 2.235 1.00 0.00 C ATOM 565 O ASN A 36 3.676 -7.787 2.310 1.00 0.00 O ATOM 566 CB ASN A 36 5.849 -6.518 3.623 1.00 0.00 C ATOM 567 CG ASN A 36 6.667 -7.717 3.191 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.549 -8.803 3.760 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.504 -7.525 2.179 1.00 0.00 N ATOM 0 H ASN A 36 4.123 -4.234 3.321 1.00 0.00 H new ATOM 0 HA ASN A 36 5.709 -5.970 1.551 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.505 -5.784 4.090 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.127 -6.827 4.379 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.083 -8.295 1.843 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.569 -6.608 1.738 1.00 0.00 H new ATOM 576 N GLN A 37 2.740 -5.769 1.969 1.00 0.00 N ATOM 577 CA GLN A 37 1.406 -6.295 1.746 1.00 0.00 C ATOM 578 C GLN A 37 0.775 -5.655 0.514 1.00 0.00 C ATOM 579 O GLN A 37 0.913 -4.453 0.287 1.00 0.00 O ATOM 580 CB GLN A 37 0.544 -6.035 2.979 1.00 0.00 C ATOM 581 CG GLN A 37 -0.118 -7.287 3.524 1.00 0.00 C ATOM 582 CD GLN A 37 -0.691 -7.089 4.913 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.837 -5.959 5.382 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.018 -8.188 5.581 1.00 0.00 N ATOM 0 H GLN A 37 2.807 -4.753 1.903 1.00 0.00 H new ATOM 0 HA GLN A 37 1.473 -7.369 1.573 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.162 -5.591 3.759 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.226 -5.305 2.728 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.915 -7.595 2.847 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.611 -8.097 3.548 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.880 -9.104 5.154 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.407 -8.117 6.521 1.00 0.00 H new ATOM 593 N LYS A 38 0.083 -6.464 -0.282 1.00 0.00 N ATOM 594 CA LYS A 38 -0.564 -5.968 -1.493 1.00 0.00 C ATOM 595 C LYS A 38 -2.060 -5.780 -1.273 1.00 0.00 C ATOM 596 O LYS A 38 -2.686 -6.523 -0.516 1.00 0.00 O ATOM 597 CB LYS A 38 -0.331 -6.922 -2.674 1.00 0.00 C ATOM 598 CG LYS A 38 0.596 -8.089 -2.367 1.00 0.00 C ATOM 599 CD LYS A 38 1.230 -8.646 -3.633 1.00 0.00 C ATOM 600 CE LYS A 38 0.626 -9.987 -4.017 1.00 0.00 C ATOM 601 NZ LYS A 38 0.491 -10.135 -5.492 1.00 0.00 N ATOM 0 H LYS A 38 -0.044 -7.462 -0.112 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.118 -5.002 -1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.293 -7.315 -3.003 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.083 -6.354 -3.507 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.378 -7.763 -1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.036 -8.877 -1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.095 -7.938 -4.450 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.304 -8.759 -3.484 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.251 -10.791 -3.627 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.354 -10.090 -3.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.075 -11.063 -5.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.126 -9.383 -5.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.429 -10.062 -5.935 1.00 0.00 H new ATOM 615 N CYS A 39 -2.631 -4.790 -1.951 1.00 0.00 N ATOM 616 CA CYS A 39 -4.055 -4.514 -1.842 1.00 0.00 C ATOM 617 C CYS A 39 -4.823 -5.290 -2.901 1.00 0.00 C ATOM 618 O CYS A 39 -4.846 -4.913 -4.073 1.00 0.00 O ATOM 619 CB CYS A 39 -4.325 -3.018 -1.981 1.00 0.00 C ATOM 620 SG CYS A 39 -6.074 -2.556 -1.774 1.00 0.00 S ATOM 0 H CYS A 39 -2.127 -4.166 -2.582 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.395 -4.834 -0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.729 -2.482 -1.243 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.987 -2.688 -2.963 1.00 0.00 H new ATOM 625 N CYS A 40 -5.434 -6.384 -2.477 1.00 0.00 N ATOM 626 CA CYS A 40 -6.189 -7.240 -3.369 1.00 0.00 C ATOM 627 C CYS A 40 -7.685 -6.965 -3.259 1.00 0.00 C ATOM 628 O CYS A 40 -8.137 -6.295 -2.330 1.00 0.00 O ATOM 629 CB CYS A 40 -5.900 -8.696 -3.024 1.00 0.00 C ATOM 630 SG CYS A 40 -4.392 -9.363 -3.800 1.00 0.00 S ATOM 0 H CYS A 40 -5.419 -6.701 -1.507 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.886 -7.033 -4.395 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.810 -8.790 -1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.751 -9.305 -3.328 1.00 0.00 H new ATOM 635 N GLU A 41 -8.448 -7.489 -4.211 1.00 0.00 N ATOM 636 CA GLU A 41 -9.893 -7.302 -4.222 1.00 0.00 C ATOM 637 C GLU A 41 -10.549 -8.060 -3.072 1.00 0.00 C ATOM 638 O GLU A 41 -11.231 -7.470 -2.235 1.00 0.00 O ATOM 639 CB GLU A 41 -10.480 -7.770 -5.555 1.00 0.00 C ATOM 640 CG GLU A 41 -11.905 -7.301 -5.790 1.00 0.00 C ATOM 641 CD GLU A 41 -12.934 -8.284 -5.267 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.830 -9.483 -5.599 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.843 -7.854 -4.526 1.00 0.00 O ATOM 0 H GLU A 41 -8.089 -8.047 -4.986 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.096 -6.239 -4.096 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.849 -7.409 -6.367 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.454 -8.859 -5.591 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.051 -6.335 -5.306 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.063 -7.149 -6.858 1.00 0.00 H new ATOM 650 N TYR A 42 -10.336 -9.372 -3.036 1.00 0.00 N ATOM 651 CA TYR A 42 -10.905 -10.211 -1.988 1.00 0.00 C ATOM 652 C TYR A 42 -9.807 -10.915 -1.197 1.00 0.00 C ATOM 653 O TYR A 42 -10.128 -11.526 -0.156 1.00 0.00 O ATOM 654 CB TYR A 42 -11.856 -11.245 -2.592 1.00 0.00 C ATOM 655 CG TYR A 42 -13.059 -11.543 -1.726 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.849 -10.516 -1.223 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.407 -12.851 -1.412 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.950 -10.785 -0.431 1.00 0.00 C ATOM 659 CE2 TYR A 42 -14.507 -13.127 -0.622 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.274 -12.091 -0.134 1.00 0.00 C ATOM 661 OH TYR A 42 -16.369 -12.362 0.653 1.00 0.00 O ATOM 662 OXT TYR A 42 -8.636 -10.851 -1.626 1.00 0.00 O ATOM 0 H TYR A 42 -9.773 -9.877 -3.721 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.463 -9.568 -1.307 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.198 -10.887 -3.563 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.308 -12.171 -2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.599 -9.491 -1.455 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.808 -13.666 -1.792 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.553 -9.976 -0.047 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.764 -14.150 -0.388 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.459 -13.331 0.766 1.00 0.00 H new TER 672 TYR A 42