USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 148:sc= 0.0358 (180deg=-0.0556) USER MOD Single : A 6 ASN : amide:sc= -6.29! C(o=-6.3!,f=-5.7!) USER MOD Single : A 8 HIS : no HD1:sc= -0.0193 X(o=-0.019,f=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -4.84! C(o=-4.8!,f=-5.1!) USER MOD Single : A 14 GLN : amide:sc= -3.77! C(o=-3.8!,f=-1.8!) USER MOD Single : A 17 HIS : no HD1:sc= -3.17! C(o=-3.2!,f=-3.1!) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.316 USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= -0.39 (180deg=-1.4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -178:sc= -1.57 (180deg=-1.59) USER MOD Single : A 27 HIS : no HD1:sc= -1.05 K(o=-1.1,f=0.082) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -151:sc= -0.398 (180deg=-1.79!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.853 12.366 2.851 1.00 1.00 N ATOM 2 CA VAL A 1 -1.635 11.335 3.591 1.00 1.00 C ATOM 3 C VAL A 1 -1.199 9.943 3.137 1.00 1.00 C ATOM 4 O VAL A 1 -0.851 9.734 1.994 1.00 1.00 O ATOM 5 CB VAL A 1 -3.124 11.516 3.302 1.00 1.00 C ATOM 6 CG1 VAL A 1 -3.443 10.988 1.901 1.00 1.00 C ATOM 7 CG2 VAL A 1 -3.942 10.736 4.337 1.00 1.00 C ATOM 0 H1 VAL A 1 -1.439 13.214 2.714 1.00 1.00 H new ATOM 0 H2 VAL A 1 -0.004 12.616 3.397 1.00 1.00 H new ATOM 0 H3 VAL A 1 -0.570 11.988 1.924 1.00 1.00 H new ATOM 0 HA VAL A 1 -1.456 11.445 4.661 1.00 1.00 H new ATOM 0 HB VAL A 1 -3.377 12.575 3.357 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -4.506 11.118 1.696 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -2.861 11.540 1.163 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -3.189 9.929 1.845 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -5.005 10.864 4.132 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -3.686 9.678 4.280 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -3.717 11.111 5.336 1.00 1.00 H new ATOM 16 N CYS A 2 -1.218 8.989 4.024 1.00 1.00 N ATOM 17 CA CYS A 2 -0.807 7.615 3.639 1.00 1.00 C ATOM 18 C CYS A 2 -1.804 6.608 4.217 1.00 1.00 C ATOM 19 O CYS A 2 -2.058 6.581 5.405 1.00 1.00 O ATOM 20 CB CYS A 2 0.589 7.346 4.204 1.00 1.00 C ATOM 21 SG CYS A 2 0.472 7.026 5.983 1.00 1.00 S ATOM 0 H CYS A 2 -1.500 9.103 4.998 1.00 1.00 H new ATOM 0 HA CYS A 2 -0.790 7.516 2.554 1.00 1.00 H new ATOM 0 HB2 CYS A 2 1.038 6.491 3.699 1.00 1.00 H new ATOM 0 HB3 CYS A 2 1.238 8.202 4.020 1.00 1.00 H new ATOM 26 N GLU A 3 -2.367 5.775 3.386 1.00 1.00 N ATOM 27 CA GLU A 3 -3.343 4.772 3.888 1.00 1.00 C ATOM 28 C GLU A 3 -3.539 3.682 2.837 1.00 1.00 C ATOM 29 O GLU A 3 -3.253 3.872 1.672 1.00 1.00 O ATOM 30 CB GLU A 3 -4.675 5.457 4.199 1.00 1.00 C ATOM 31 CG GLU A 3 -5.383 5.823 2.896 1.00 1.00 C ATOM 32 CD GLU A 3 -6.633 6.646 3.205 1.00 1.00 C ATOM 33 OE1 GLU A 3 -6.979 6.751 4.369 1.00 1.00 O ATOM 34 OE2 GLU A 3 -7.223 7.164 2.274 1.00 1.00 O ATOM 0 H GLU A 3 -2.192 5.747 2.381 1.00 1.00 H new ATOM 0 HA GLU A 3 -2.962 4.318 4.803 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -5.305 4.795 4.793 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -4.503 6.353 4.795 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -4.711 6.391 2.253 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -5.656 4.919 2.352 1.00 1.00 H new ATOM 41 N ASP A 4 -4.012 2.537 3.239 1.00 1.00 N ATOM 42 CA ASP A 4 -4.207 1.435 2.261 1.00 1.00 C ATOM 43 C ASP A 4 -5.346 1.775 1.303 1.00 1.00 C ATOM 44 O ASP A 4 -6.465 2.019 1.704 1.00 1.00 O ATOM 45 CB ASP A 4 -4.527 0.136 3.001 1.00 1.00 C ATOM 46 CG ASP A 4 -5.740 0.346 3.908 1.00 1.00 C ATOM 47 OD1 ASP A 4 -6.315 1.419 3.857 1.00 1.00 O ATOM 48 OD2 ASP A 4 -6.073 -0.572 4.636 1.00 1.00 O ATOM 0 H ASP A 4 -4.271 2.318 4.201 1.00 1.00 H new ATOM 0 HA ASP A 4 -3.289 1.307 1.688 1.00 1.00 H new ATOM 0 HB2 ASP A 4 -4.729 -0.661 2.286 1.00 1.00 H new ATOM 0 HB3 ASP A 4 -3.668 -0.178 3.593 1.00 1.00 H new ATOM 53 N LEU A 5 -5.061 1.786 0.031 1.00 1.00 N ATOM 54 CA LEU A 5 -6.115 2.101 -0.969 1.00 1.00 C ATOM 55 C LEU A 5 -6.998 0.871 -1.175 1.00 1.00 C ATOM 56 O LEU A 5 -8.192 0.976 -1.382 1.00 1.00 O ATOM 57 CB LEU A 5 -5.453 2.492 -2.292 1.00 1.00 C ATOM 58 CG LEU A 5 -4.633 3.774 -2.104 1.00 1.00 C ATOM 59 CD1 LEU A 5 -3.999 4.170 -3.437 1.00 1.00 C ATOM 60 CD2 LEU A 5 -5.547 4.905 -1.626 1.00 1.00 C ATOM 0 H LEU A 5 -4.139 1.589 -0.359 1.00 1.00 H new ATOM 0 HA LEU A 5 -6.728 2.929 -0.614 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -4.808 1.685 -2.639 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -6.213 2.645 -3.058 1.00 1.00 H new ATOM 0 HG LEU A 5 -3.854 3.598 -1.362 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -3.415 5.081 -3.306 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -3.347 3.368 -3.782 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -4.782 4.344 -4.175 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -4.961 5.815 -1.493 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.327 5.080 -2.367 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.005 4.626 -0.677 1.00 1.00 H new ATOM 72 N ASN A 6 -6.420 -0.296 -1.123 1.00 1.00 N ATOM 73 CA ASN A 6 -7.228 -1.529 -1.318 1.00 1.00 C ATOM 74 C ASN A 6 -7.488 -2.195 0.031 1.00 1.00 C ATOM 75 O ASN A 6 -6.660 -2.169 0.920 1.00 1.00 O ATOM 76 CB ASN A 6 -6.475 -2.498 -2.226 1.00 1.00 C ATOM 77 CG ASN A 6 -7.468 -3.487 -2.839 1.00 1.00 C ATOM 78 OD1 ASN A 6 -8.526 -3.102 -3.296 1.00 1.00 O ATOM 79 ND2 ASN A 6 -7.169 -4.753 -2.866 1.00 1.00 N ATOM 0 H ASN A 6 -5.426 -0.448 -0.954 1.00 1.00 H new ATOM 0 HA ASN A 6 -8.179 -1.263 -1.779 1.00 1.00 H new ATOM 0 HB2 ASN A 6 -5.957 -1.950 -3.013 1.00 1.00 H new ATOM 0 HB3 ASN A 6 -5.715 -3.033 -1.656 1.00 1.00 H new ATOM 0 HD21 ASN A 6 -7.823 -5.423 -3.271 1.00 1.00 H new ATOM 0 HD22 ASN A 6 -6.281 -5.076 -2.482 1.00 1.00 H new ATOM 86 N ALA A 7 -8.635 -2.790 0.189 1.00 1.00 N ATOM 87 CA ALA A 7 -8.961 -3.464 1.474 1.00 1.00 C ATOM 88 C ALA A 7 -8.146 -4.756 1.602 1.00 1.00 C ATOM 89 O ALA A 7 -8.005 -5.309 2.675 1.00 1.00 O ATOM 90 CB ALA A 7 -10.451 -3.803 1.507 1.00 1.00 C ATOM 0 H ALA A 7 -9.365 -2.839 -0.521 1.00 1.00 H new ATOM 0 HA ALA A 7 -8.717 -2.798 2.301 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -10.691 -4.297 2.448 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -11.035 -2.887 1.419 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -10.691 -4.467 0.677 1.00 1.00 H new ATOM 96 N HIS A 8 -7.617 -5.245 0.514 1.00 1.00 N ATOM 97 CA HIS A 8 -6.818 -6.502 0.565 1.00 1.00 C ATOM 98 C HIS A 8 -5.351 -6.164 0.834 1.00 1.00 C ATOM 99 O HIS A 8 -4.494 -7.026 0.832 1.00 1.00 O ATOM 100 CB HIS A 8 -6.929 -7.228 -0.779 1.00 1.00 C ATOM 101 CG HIS A 8 -8.350 -7.668 -1.010 1.00 1.00 C ATOM 102 ND1 HIS A 8 -8.810 -8.045 -2.268 1.00 1.00 N ATOM 103 CD2 HIS A 8 -9.424 -7.806 -0.164 1.00 1.00 C ATOM 104 CE1 HIS A 8 -10.106 -8.388 -2.142 1.00 1.00 C ATOM 105 NE2 HIS A 8 -10.526 -8.260 -0.882 1.00 1.00 N ATOM 0 H HIS A 8 -7.704 -4.826 -0.412 1.00 1.00 H new ATOM 0 HA HIS A 8 -7.198 -7.141 1.362 1.00 1.00 H new ATOM 0 HB2 HIS A 8 -6.608 -6.569 -1.585 1.00 1.00 H new ATOM 0 HB3 HIS A 8 -6.265 -8.093 -0.791 1.00 1.00 H new ATOM 0 HD2 HIS A 8 -9.414 -7.595 0.895 1.00 1.00 H new ATOM 0 HE1 HIS A 8 -10.728 -8.725 -2.959 1.00 1.00 H new ATOM 0 HE2 HIS A 8 -11.460 -8.454 -0.521 1.00 1.00 H new ATOM 113 N CYS A 9 -5.052 -4.915 1.061 1.00 1.00 N ATOM 114 CA CYS A 9 -3.638 -4.523 1.321 1.00 1.00 C ATOM 115 C CYS A 9 -3.026 -5.435 2.381 1.00 1.00 C ATOM 116 O CYS A 9 -1.933 -5.943 2.217 1.00 1.00 O ATOM 117 CB CYS A 9 -3.601 -3.075 1.811 1.00 1.00 C ATOM 118 SG CYS A 9 -3.544 -1.969 0.386 1.00 1.00 S ATOM 0 H CYS A 9 -5.725 -4.149 1.078 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.064 -4.618 0.399 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -4.481 -2.861 2.418 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.729 -2.915 2.446 1.00 1.00 H new ATOM 123 N GLU A 10 -3.715 -5.660 3.468 1.00 1.00 N ATOM 124 CA GLU A 10 -3.156 -6.551 4.520 1.00 1.00 C ATOM 125 C GLU A 10 -3.023 -7.961 3.949 1.00 1.00 C ATOM 126 O GLU A 10 -2.073 -8.670 4.221 1.00 1.00 O ATOM 127 CB GLU A 10 -4.087 -6.577 5.731 1.00 1.00 C ATOM 128 CG GLU A 10 -3.393 -7.295 6.892 1.00 1.00 C ATOM 129 CD GLU A 10 -4.355 -7.415 8.078 1.00 1.00 C ATOM 130 OE1 GLU A 10 -5.478 -6.958 7.953 1.00 1.00 O ATOM 131 OE2 GLU A 10 -3.950 -7.963 9.091 1.00 1.00 O ATOM 0 H GLU A 10 -4.634 -5.267 3.670 1.00 1.00 H new ATOM 0 HA GLU A 10 -2.180 -6.180 4.833 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -4.350 -5.560 6.023 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -5.017 -7.086 5.478 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -3.066 -8.286 6.576 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -2.500 -6.745 7.190 1.00 1.00 H new ATOM 138 N MET A 11 -3.972 -8.369 3.150 1.00 1.00 N ATOM 139 CA MET A 11 -3.913 -9.729 2.551 1.00 1.00 C ATOM 140 C MET A 11 -2.653 -9.849 1.687 1.00 1.00 C ATOM 141 O MET A 11 -2.066 -10.903 1.576 1.00 1.00 O ATOM 142 CB MET A 11 -5.147 -9.968 1.676 1.00 1.00 C ATOM 143 CG MET A 11 -6.408 -9.973 2.544 1.00 1.00 C ATOM 144 SD MET A 11 -7.836 -10.418 1.523 1.00 1.00 S ATOM 145 CE MET A 11 -9.116 -10.132 2.773 1.00 1.00 C ATOM 0 H MET A 11 -4.787 -7.815 2.887 1.00 1.00 H new ATOM 0 HA MET A 11 -3.888 -10.471 3.350 1.00 1.00 H new ATOM 0 HB2 MET A 11 -5.221 -9.190 0.916 1.00 1.00 H new ATOM 0 HB3 MET A 11 -5.053 -10.918 1.151 1.00 1.00 H new ATOM 0 HG2 MET A 11 -6.297 -10.683 3.363 1.00 1.00 H new ATOM 0 HG3 MET A 11 -6.559 -8.991 2.992 1.00 1.00 H new ATOM 0 HE1 MET A 11 -10.095 -10.350 2.347 1.00 1.00 H new ATOM 0 HE2 MET A 11 -8.940 -10.782 3.630 1.00 1.00 H new ATOM 0 HE3 MET A 11 -9.084 -9.091 3.095 1.00 1.00 H new ATOM 155 N TRP A 12 -2.243 -8.780 1.058 1.00 1.00 N ATOM 156 CA TRP A 12 -1.033 -8.845 0.185 1.00 1.00 C ATOM 157 C TRP A 12 0.246 -8.604 0.997 1.00 1.00 C ATOM 158 O TRP A 12 1.248 -9.260 0.795 1.00 1.00 O ATOM 159 CB TRP A 12 -1.134 -7.773 -0.901 1.00 1.00 C ATOM 160 CG TRP A 12 -2.441 -7.884 -1.613 1.00 1.00 C ATOM 161 CD1 TRP A 12 -3.216 -8.991 -1.662 1.00 1.00 C ATOM 162 CD2 TRP A 12 -3.142 -6.861 -2.377 1.00 1.00 C ATOM 163 NE1 TRP A 12 -4.347 -8.713 -2.409 1.00 1.00 N ATOM 164 CE2 TRP A 12 -4.347 -7.410 -2.871 1.00 1.00 C ATOM 165 CE3 TRP A 12 -2.847 -5.523 -2.683 1.00 1.00 C ATOM 166 CZ2 TRP A 12 -5.231 -6.654 -3.647 1.00 1.00 C ATOM 167 CZ3 TRP A 12 -3.732 -4.759 -3.461 1.00 1.00 C ATOM 168 CH2 TRP A 12 -4.920 -5.323 -3.942 1.00 1.00 C ATOM 0 H TRP A 12 -2.692 -7.866 1.110 1.00 1.00 H new ATOM 0 HA TRP A 12 -0.986 -9.839 -0.260 1.00 1.00 H new ATOM 0 HB2 TRP A 12 -1.037 -6.783 -0.455 1.00 1.00 H new ATOM 0 HB3 TRP A 12 -0.314 -7.885 -1.610 1.00 1.00 H new ATOM 0 HD1 TRP A 12 -2.989 -9.938 -1.194 1.00 1.00 H new ATOM 0 HE1 TRP A 12 -5.090 -9.387 -2.596 1.00 1.00 H new ATOM 0 HE3 TRP A 12 -1.933 -5.078 -2.318 1.00 1.00 H new ATOM 0 HZ2 TRP A 12 -6.146 -7.094 -4.015 1.00 1.00 H new ATOM 0 HZ3 TRP A 12 -3.495 -3.730 -3.690 1.00 1.00 H new ATOM 0 HH2 TRP A 12 -5.596 -4.730 -4.541 1.00 1.00 H new ATOM 179 N GLN A 13 0.234 -7.654 1.892 1.00 1.00 N ATOM 180 CA GLN A 13 1.464 -7.367 2.687 1.00 1.00 C ATOM 181 C GLN A 13 1.772 -8.545 3.600 1.00 1.00 C ATOM 182 O GLN A 13 2.915 -8.864 3.861 1.00 1.00 O ATOM 183 CB GLN A 13 1.246 -6.105 3.525 1.00 1.00 C ATOM 184 CG GLN A 13 0.476 -6.459 4.799 1.00 1.00 C ATOM 185 CD GLN A 13 1.452 -6.943 5.873 1.00 1.00 C ATOM 186 OE1 GLN A 13 2.557 -6.446 5.973 1.00 1.00 O ATOM 187 NE2 GLN A 13 1.088 -7.898 6.682 1.00 1.00 N ATOM 0 H GLN A 13 -0.571 -7.066 2.107 1.00 1.00 H new ATOM 0 HA GLN A 13 2.305 -7.211 2.011 1.00 1.00 H new ATOM 0 HB2 GLN A 13 2.206 -5.657 3.781 1.00 1.00 H new ATOM 0 HB3 GLN A 13 0.692 -5.365 2.948 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -0.072 -5.588 5.158 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -0.260 -7.234 4.587 1.00 1.00 H new ATOM 0 HE21 GLN A 13 0.160 -8.313 6.596 1.00 1.00 H new ATOM 0 HE22 GLN A 13 1.731 -8.230 7.401 1.00 1.00 H new ATOM 196 N GLN A 14 0.760 -9.197 4.085 1.00 1.00 N ATOM 197 CA GLN A 14 0.993 -10.355 4.977 1.00 1.00 C ATOM 198 C GLN A 14 1.692 -11.453 4.179 1.00 1.00 C ATOM 199 O GLN A 14 2.470 -12.222 4.708 1.00 1.00 O ATOM 200 CB GLN A 14 -0.344 -10.847 5.522 1.00 1.00 C ATOM 201 CG GLN A 14 -1.096 -11.626 4.447 1.00 1.00 C ATOM 202 CD GLN A 14 -2.545 -11.826 4.896 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.126 -12.867 4.667 1.00 1.00 O ATOM 204 NE2 GLN A 14 -3.158 -10.860 5.528 1.00 1.00 N ATOM 0 H GLN A 14 -0.219 -8.977 3.902 1.00 1.00 H new ATOM 0 HA GLN A 14 1.624 -10.071 5.819 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -0.179 -11.481 6.393 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.944 -10.000 5.854 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -1.067 -11.086 3.501 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -0.618 -12.591 4.278 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -2.669 -9.986 5.720 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -4.125 -10.981 5.829 1.00 1.00 H new ATOM 213 N LEU A 15 1.437 -11.513 2.901 1.00 1.00 N ATOM 214 CA LEU A 15 2.102 -12.540 2.056 1.00 1.00 C ATOM 215 C LEU A 15 3.484 -12.018 1.644 1.00 1.00 C ATOM 216 O LEU A 15 4.286 -12.731 1.077 1.00 1.00 O ATOM 217 CB LEU A 15 1.251 -12.798 0.809 1.00 1.00 C ATOM 218 CG LEU A 15 -0.130 -13.310 1.226 1.00 1.00 C ATOM 219 CD1 LEU A 15 -0.952 -13.645 -0.020 1.00 1.00 C ATOM 220 CD2 LEU A 15 0.023 -14.570 2.078 1.00 1.00 C ATOM 0 H LEU A 15 0.795 -10.893 2.406 1.00 1.00 H new ATOM 0 HA LEU A 15 2.212 -13.471 2.612 1.00 1.00 H new ATOM 0 HB2 LEU A 15 1.150 -11.880 0.229 1.00 1.00 H new ATOM 0 HB3 LEU A 15 1.742 -13.529 0.166 1.00 1.00 H new ATOM 0 HG LEU A 15 -0.637 -12.537 1.804 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -1.935 -14.009 0.280 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -1.068 -12.750 -0.631 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -0.440 -14.415 -0.597 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -0.962 -14.932 2.373 1.00 1.00 H new ATOM 0 HD22 LEU A 15 0.534 -15.340 1.500 1.00 1.00 H new ATOM 0 HD23 LEU A 15 0.606 -14.338 2.969 1.00 1.00 H new ATOM 232 N GLY A 16 3.771 -10.777 1.952 1.00 1.00 N ATOM 233 CA GLY A 16 5.104 -10.201 1.607 1.00 1.00 C ATOM 234 C GLY A 16 5.038 -9.412 0.291 1.00 1.00 C ATOM 235 O GLY A 16 6.055 -9.046 -0.263 1.00 1.00 O ATOM 0 H GLY A 16 3.136 -10.137 2.429 1.00 1.00 H new ATOM 0 HA2 GLY A 16 5.441 -9.547 2.411 1.00 1.00 H new ATOM 0 HA3 GLY A 16 5.838 -11.002 1.519 1.00 1.00 H new ATOM 239 N HIS A 17 3.864 -9.142 -0.215 1.00 1.00 N ATOM 240 CA HIS A 17 3.774 -8.376 -1.492 1.00 1.00 C ATOM 241 C HIS A 17 4.601 -7.093 -1.381 1.00 1.00 C ATOM 242 O HIS A 17 5.209 -6.653 -2.339 1.00 1.00 O ATOM 243 CB HIS A 17 2.315 -8.034 -1.790 1.00 1.00 C ATOM 244 CG HIS A 17 1.612 -9.268 -2.282 1.00 1.00 C ATOM 245 ND1 HIS A 17 0.637 -9.224 -3.269 1.00 1.00 N ATOM 246 CD2 HIS A 17 1.730 -10.586 -1.930 1.00 1.00 C ATOM 247 CE1 HIS A 17 0.211 -10.484 -3.472 1.00 1.00 C ATOM 248 NE2 HIS A 17 0.846 -11.349 -2.681 1.00 1.00 N ATOM 0 H HIS A 17 2.971 -9.416 0.196 1.00 1.00 H new ATOM 0 HA HIS A 17 4.167 -8.985 -2.306 1.00 1.00 H new ATOM 0 HB2 HIS A 17 1.826 -7.655 -0.892 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.259 -7.245 -2.540 1.00 1.00 H new ATOM 0 HD2 HIS A 17 2.407 -10.973 -1.183 1.00 1.00 H new ATOM 0 HE1 HIS A 17 -0.550 -10.760 -4.187 1.00 1.00 H new ATOM 0 HE2 HIS A 17 0.711 -12.359 -2.637 1.00 1.00 H new ATOM 256 N CYS A 18 4.653 -6.502 -0.220 1.00 1.00 N ATOM 257 CA CYS A 18 5.468 -5.265 -0.057 1.00 1.00 C ATOM 258 C CYS A 18 6.934 -5.671 -0.002 1.00 1.00 C ATOM 259 O CYS A 18 7.801 -5.020 -0.553 1.00 1.00 O ATOM 260 CB CYS A 18 5.077 -4.556 1.239 1.00 1.00 C ATOM 261 SG CYS A 18 3.763 -3.366 0.889 1.00 1.00 S ATOM 0 H CYS A 18 4.169 -6.820 0.620 1.00 1.00 H new ATOM 0 HA CYS A 18 5.295 -4.584 -0.891 1.00 1.00 H new ATOM 0 HB2 CYS A 18 4.739 -5.283 1.978 1.00 1.00 H new ATOM 0 HB3 CYS A 18 5.942 -4.047 1.665 1.00 1.00 H new ATOM 266 N GLN A 19 7.212 -6.761 0.652 1.00 1.00 N ATOM 267 CA GLN A 19 8.611 -7.243 0.739 1.00 1.00 C ATOM 268 C GLN A 19 9.039 -7.767 -0.630 1.00 1.00 C ATOM 269 O GLN A 19 10.191 -7.706 -1.004 1.00 1.00 O ATOM 270 CB GLN A 19 8.692 -8.385 1.751 1.00 1.00 C ATOM 271 CG GLN A 19 10.157 -8.748 2.000 1.00 1.00 C ATOM 272 CD GLN A 19 10.220 -9.948 2.943 1.00 1.00 C ATOM 273 OE1 GLN A 19 9.222 -10.335 3.513 1.00 1.00 O ATOM 274 NE2 GLN A 19 11.358 -10.561 3.135 1.00 1.00 N ATOM 0 H GLN A 19 6.524 -7.341 1.132 1.00 1.00 H new ATOM 0 HA GLN A 19 9.262 -6.427 1.051 1.00 1.00 H new ATOM 0 HB2 GLN A 19 8.216 -8.090 2.686 1.00 1.00 H new ATOM 0 HB3 GLN A 19 8.150 -9.254 1.378 1.00 1.00 H new ATOM 0 HG2 GLN A 19 10.652 -8.984 1.058 1.00 1.00 H new ATOM 0 HG3 GLN A 19 10.686 -7.900 2.434 1.00 1.00 H new ATOM 0 HE21 GLN A 19 12.199 -10.237 2.657 1.00 1.00 H new ATOM 0 HE22 GLN A 19 11.406 -11.363 3.763 1.00 1.00 H new ATOM 283 N TYR A 20 8.110 -8.314 -1.368 1.00 1.00 N ATOM 284 CA TYR A 20 8.438 -8.884 -2.702 1.00 1.00 C ATOM 285 C TYR A 20 8.090 -7.898 -3.829 1.00 1.00 C ATOM 286 O TYR A 20 8.885 -7.660 -4.716 1.00 1.00 O ATOM 287 CB TYR A 20 7.628 -10.169 -2.884 1.00 1.00 C ATOM 288 CG TYR A 20 8.014 -11.168 -1.818 1.00 1.00 C ATOM 289 CD1 TYR A 20 9.337 -11.619 -1.723 1.00 1.00 C ATOM 290 CD2 TYR A 20 7.047 -11.649 -0.924 1.00 1.00 C ATOM 291 CE1 TYR A 20 9.692 -12.545 -0.735 1.00 1.00 C ATOM 292 CE2 TYR A 20 7.404 -12.576 0.062 1.00 1.00 C ATOM 293 CZ TYR A 20 8.725 -13.024 0.158 1.00 1.00 C ATOM 294 OH TYR A 20 9.079 -13.936 1.130 1.00 1.00 O ATOM 0 H TYR A 20 7.129 -8.390 -1.099 1.00 1.00 H new ATOM 0 HA TYR A 20 9.508 -9.086 -2.751 1.00 1.00 H new ATOM 0 HB2 TYR A 20 6.562 -9.950 -2.823 1.00 1.00 H new ATOM 0 HB3 TYR A 20 7.811 -10.589 -3.873 1.00 1.00 H new ATOM 0 HD1 TYR A 20 10.083 -11.252 -2.412 1.00 1.00 H new ATOM 0 HD2 TYR A 20 6.026 -11.304 -0.996 1.00 1.00 H new ATOM 0 HE1 TYR A 20 10.713 -12.890 -0.661 1.00 1.00 H new ATOM 0 HE2 TYR A 20 6.658 -12.946 0.750 1.00 1.00 H new ATOM 0 HH TYR A 20 8.291 -14.165 1.666 1.00 1.00 H new ATOM 304 N SER A 21 6.906 -7.341 -3.817 1.00 1.00 N ATOM 305 CA SER A 21 6.520 -6.394 -4.911 1.00 1.00 C ATOM 306 C SER A 21 6.018 -5.068 -4.329 1.00 1.00 C ATOM 307 O SER A 21 4.848 -4.755 -4.405 1.00 1.00 O ATOM 308 CB SER A 21 5.404 -7.026 -5.744 1.00 1.00 C ATOM 309 OG SER A 21 5.312 -6.358 -6.994 1.00 1.00 O ATOM 0 H SER A 21 6.194 -7.498 -3.104 1.00 1.00 H new ATOM 0 HA SER A 21 7.395 -6.196 -5.530 1.00 1.00 H new ATOM 0 HB2 SER A 21 5.607 -8.086 -5.900 1.00 1.00 H new ATOM 0 HB3 SER A 21 4.455 -6.958 -5.212 1.00 1.00 H new ATOM 0 HG SER A 21 4.598 -6.763 -7.529 1.00 1.00 H new ATOM 315 N PRO A 22 6.903 -4.292 -3.765 1.00 1.00 N ATOM 316 CA PRO A 22 6.554 -2.967 -3.176 1.00 1.00 C ATOM 317 C PRO A 22 6.290 -1.915 -4.260 1.00 1.00 C ATOM 318 O PRO A 22 5.728 -0.870 -4.008 1.00 1.00 O ATOM 319 CB PRO A 22 7.793 -2.590 -2.363 1.00 1.00 C ATOM 320 CG PRO A 22 8.924 -3.327 -2.999 1.00 1.00 C ATOM 321 CD PRO A 22 8.336 -4.590 -3.632 1.00 1.00 C ATOM 0 HA PRO A 22 5.642 -3.013 -2.580 1.00 1.00 H new ATOM 0 HB2 PRO A 22 7.964 -1.514 -2.384 1.00 1.00 H new ATOM 0 HB3 PRO A 22 7.678 -2.874 -1.317 1.00 1.00 H new ATOM 0 HG2 PRO A 22 9.411 -2.709 -3.753 1.00 1.00 H new ATOM 0 HG3 PRO A 22 9.682 -3.584 -2.259 1.00 1.00 H new ATOM 0 HD2 PRO A 22 8.791 -4.799 -4.600 1.00 1.00 H new ATOM 0 HD3 PRO A 22 8.504 -5.465 -3.005 1.00 1.00 H new ATOM 329 N LYS A 23 6.715 -2.191 -5.461 1.00 1.00 N ATOM 330 CA LYS A 23 6.525 -1.225 -6.580 1.00 1.00 C ATOM 331 C LYS A 23 5.040 -0.931 -6.799 1.00 1.00 C ATOM 332 O LYS A 23 4.673 0.163 -7.182 1.00 1.00 O ATOM 333 CB LYS A 23 7.111 -1.825 -7.859 1.00 1.00 C ATOM 334 CG LYS A 23 8.611 -2.058 -7.667 1.00 1.00 C ATOM 335 CD LYS A 23 9.219 -2.555 -8.978 1.00 1.00 C ATOM 336 CE LYS A 23 10.675 -2.959 -8.745 1.00 1.00 C ATOM 337 NZ LYS A 23 10.761 -3.805 -7.523 1.00 1.00 N ATOM 0 H LYS A 23 7.192 -3.055 -5.718 1.00 1.00 H new ATOM 0 HA LYS A 23 7.031 -0.293 -6.329 1.00 1.00 H new ATOM 0 HB2 LYS A 23 6.613 -2.765 -8.095 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.940 -1.154 -8.701 1.00 1.00 H new ATOM 0 HG2 LYS A 23 9.097 -1.133 -7.355 1.00 1.00 H new ATOM 0 HG3 LYS A 23 8.778 -2.789 -6.876 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.651 -3.405 -9.355 1.00 1.00 H new ATOM 0 HD3 LYS A 23 9.164 -1.773 -9.736 1.00 1.00 H new ATOM 0 HE2 LYS A 23 11.055 -3.506 -9.608 1.00 1.00 H new ATOM 0 HE3 LYS A 23 11.297 -2.071 -8.631 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.646 -4.352 -7.541 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.746 -3.198 -6.679 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 9.952 -4.457 -7.495 1.00 1.00 H new ATOM 351 N TYR A 24 4.182 -1.889 -6.581 1.00 1.00 N ATOM 352 CA TYR A 24 2.730 -1.630 -6.802 1.00 1.00 C ATOM 353 C TYR A 24 2.029 -1.443 -5.458 1.00 1.00 C ATOM 354 O TYR A 24 0.955 -0.881 -5.382 1.00 1.00 O ATOM 355 CB TYR A 24 2.101 -2.823 -7.525 1.00 1.00 C ATOM 356 CG TYR A 24 2.922 -3.189 -8.739 1.00 1.00 C ATOM 357 CD1 TYR A 24 2.657 -2.580 -9.970 1.00 1.00 C ATOM 358 CD2 TYR A 24 3.935 -4.147 -8.635 1.00 1.00 C ATOM 359 CE1 TYR A 24 3.406 -2.931 -11.101 1.00 1.00 C ATOM 360 CE2 TYR A 24 4.686 -4.498 -9.764 1.00 1.00 C ATOM 361 CZ TYR A 24 4.420 -3.890 -10.998 1.00 1.00 C ATOM 362 OH TYR A 24 5.156 -4.237 -12.113 1.00 1.00 O ATOM 0 H TYR A 24 4.418 -2.829 -6.263 1.00 1.00 H new ATOM 0 HA TYR A 24 2.618 -0.729 -7.405 1.00 1.00 H new ATOM 0 HB2 TYR A 24 2.038 -3.676 -6.849 1.00 1.00 H new ATOM 0 HB3 TYR A 24 1.082 -2.579 -7.826 1.00 1.00 H new ATOM 0 HD1 TYR A 24 1.875 -1.839 -10.049 1.00 1.00 H new ATOM 0 HD2 TYR A 24 4.138 -4.616 -7.684 1.00 1.00 H new ATOM 0 HE1 TYR A 24 3.201 -2.462 -12.052 1.00 1.00 H new ATOM 0 HE2 TYR A 24 5.470 -5.237 -9.683 1.00 1.00 H new ATOM 0 HH TYR A 24 5.820 -4.915 -11.869 1.00 1.00 H new ATOM 372 N MET A 25 2.628 -1.897 -4.396 1.00 1.00 N ATOM 373 CA MET A 25 1.992 -1.729 -3.060 1.00 1.00 C ATOM 374 C MET A 25 2.153 -0.281 -2.611 1.00 1.00 C ATOM 375 O MET A 25 1.274 0.300 -2.005 1.00 1.00 O ATOM 376 CB MET A 25 2.674 -2.644 -2.050 1.00 1.00 C ATOM 377 CG MET A 25 2.383 -4.104 -2.401 1.00 1.00 C ATOM 378 SD MET A 25 0.622 -4.441 -2.166 1.00 1.00 S ATOM 379 CE MET A 25 0.665 -4.589 -0.362 1.00 1.00 C ATOM 0 H MET A 25 3.528 -2.376 -4.393 1.00 1.00 H new ATOM 0 HA MET A 25 0.934 -1.984 -3.125 1.00 1.00 H new ATOM 0 HB2 MET A 25 3.749 -2.467 -2.052 1.00 1.00 H new ATOM 0 HB3 MET A 25 2.316 -2.423 -1.044 1.00 1.00 H new ATOM 0 HG2 MET A 25 2.668 -4.305 -3.434 1.00 1.00 H new ATOM 0 HG3 MET A 25 2.978 -4.766 -1.772 1.00 1.00 H new ATOM 0 HE1 MET A 25 -0.330 -4.837 0.007 1.00 1.00 H new ATOM 0 HE2 MET A 25 1.363 -5.376 -0.078 1.00 1.00 H new ATOM 0 HE3 MET A 25 0.988 -3.643 0.073 1.00 1.00 H new ATOM 389 N GLY A 26 3.278 0.305 -2.902 1.00 1.00 N ATOM 390 CA GLY A 26 3.508 1.712 -2.493 1.00 1.00 C ATOM 391 C GLY A 26 2.462 2.606 -3.155 1.00 1.00 C ATOM 392 O GLY A 26 2.130 3.665 -2.662 1.00 1.00 O ATOM 0 H GLY A 26 4.049 -0.132 -3.407 1.00 1.00 H new ATOM 0 HA2 GLY A 26 3.447 1.802 -1.408 1.00 1.00 H new ATOM 0 HA3 GLY A 26 4.510 2.028 -2.783 1.00 1.00 H new ATOM 396 N HIS A 27 1.951 2.187 -4.279 1.00 1.00 N ATOM 397 CA HIS A 27 0.934 3.009 -4.992 1.00 1.00 C ATOM 398 C HIS A 27 -0.459 2.681 -4.455 1.00 1.00 C ATOM 399 O HIS A 27 -1.415 3.384 -4.717 1.00 1.00 O ATOM 400 CB HIS A 27 0.991 2.697 -6.488 1.00 1.00 C ATOM 401 CG HIS A 27 0.097 3.646 -7.233 1.00 1.00 C ATOM 402 ND1 HIS A 27 0.531 4.895 -7.657 1.00 1.00 N ATOM 403 CD2 HIS A 27 -1.211 3.547 -7.636 1.00 1.00 C ATOM 404 CE1 HIS A 27 -0.501 5.490 -8.285 1.00 1.00 C ATOM 405 NE2 HIS A 27 -1.582 4.710 -8.298 1.00 1.00 N ATOM 0 H HIS A 27 2.195 1.308 -4.736 1.00 1.00 H new ATOM 0 HA HIS A 27 1.142 4.067 -4.830 1.00 1.00 H new ATOM 0 HB2 HIS A 27 2.015 2.786 -6.850 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.678 1.669 -6.668 1.00 1.00 H new ATOM 0 HD2 HIS A 27 -1.853 2.696 -7.465 1.00 1.00 H new ATOM 0 HE1 HIS A 27 -0.458 6.476 -8.723 1.00 1.00 H new ATOM 0 HE2 HIS A 27 -2.491 4.923 -8.708 1.00 1.00 H new ATOM 413 N TYR A 28 -0.580 1.617 -3.711 1.00 1.00 N ATOM 414 CA TYR A 28 -1.910 1.238 -3.160 1.00 1.00 C ATOM 415 C TYR A 28 -1.822 1.119 -1.638 1.00 1.00 C ATOM 416 O TYR A 28 -2.567 1.752 -0.916 1.00 1.00 O ATOM 417 CB TYR A 28 -2.341 -0.100 -3.759 1.00 1.00 C ATOM 418 CG TYR A 28 -2.986 0.131 -5.108 1.00 1.00 C ATOM 419 CD1 TYR A 28 -2.197 0.192 -6.264 1.00 1.00 C ATOM 420 CD2 TYR A 28 -4.376 0.279 -5.202 1.00 1.00 C ATOM 421 CE1 TYR A 28 -2.798 0.402 -7.513 1.00 1.00 C ATOM 422 CE2 TYR A 28 -4.976 0.489 -6.449 1.00 1.00 C ATOM 423 CZ TYR A 28 -4.187 0.548 -7.605 1.00 1.00 C ATOM 424 OH TYR A 28 -4.781 0.753 -8.835 1.00 1.00 O ATOM 0 H TYR A 28 0.187 0.993 -3.461 1.00 1.00 H new ATOM 0 HA TYR A 28 -2.643 2.004 -3.415 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -1.478 -0.757 -3.865 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -3.042 -0.600 -3.091 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -1.125 0.077 -6.193 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -4.985 0.231 -4.311 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -2.189 0.451 -8.404 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -6.047 0.606 -6.520 1.00 1.00 H new ATOM 0 HH TYR A 28 -5.751 0.832 -8.721 1.00 1.00 H new ATOM 434 N CYS A 29 -0.921 0.318 -1.140 1.00 1.00 N ATOM 435 CA CYS A 29 -0.807 0.176 0.334 1.00 1.00 C ATOM 436 C CYS A 29 0.395 0.974 0.833 1.00 1.00 C ATOM 437 O CYS A 29 1.529 0.642 0.563 1.00 1.00 O ATOM 438 CB CYS A 29 -0.620 -1.299 0.678 1.00 1.00 C ATOM 439 SG CYS A 29 -1.705 -2.288 -0.378 1.00 1.00 S ATOM 0 H CYS A 29 -0.265 -0.239 -1.687 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.711 0.554 0.812 1.00 1.00 H new ATOM 0 HB2 CYS A 29 0.419 -1.592 0.530 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -0.854 -1.474 1.728 1.00 1.00 H new ATOM 444 N LYS A 30 0.152 2.024 1.566 1.00 1.00 N ATOM 445 CA LYS A 30 1.277 2.841 2.095 1.00 1.00 C ATOM 446 C LYS A 30 1.714 2.285 3.448 1.00 1.00 C ATOM 447 O LYS A 30 2.876 1.981 3.673 1.00 1.00 O ATOM 448 CB LYS A 30 0.814 4.290 2.250 1.00 1.00 C ATOM 449 CG LYS A 30 -0.210 4.623 1.161 1.00 1.00 C ATOM 450 CD LYS A 30 0.410 4.424 -0.225 1.00 1.00 C ATOM 451 CE LYS A 30 1.278 5.634 -0.575 1.00 1.00 C ATOM 452 NZ LYS A 30 0.503 6.889 -0.350 1.00 1.00 N ATOM 0 H LYS A 30 -0.779 2.352 1.822 1.00 1.00 H new ATOM 0 HA LYS A 30 2.120 2.804 1.405 1.00 1.00 H new ATOM 0 HB2 LYS A 30 0.372 4.438 3.236 1.00 1.00 H new ATOM 0 HB3 LYS A 30 1.667 4.964 2.179 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.088 3.986 1.270 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -0.548 5.653 1.272 1.00 1.00 H new ATOM 0 HD2 LYS A 30 1.012 3.515 -0.239 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -0.374 4.298 -0.971 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.179 5.637 0.038 1.00 1.00 H new ATOM 0 HE3 LYS A 30 1.599 5.575 -1.615 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.841 7.627 -1.000 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -0.506 6.710 -0.524 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 0.634 7.206 0.632 1.00 1.00 H new ATOM 466 N LYS A 31 0.780 2.150 4.350 1.00 1.00 N ATOM 467 CA LYS A 31 1.107 1.611 5.696 1.00 1.00 C ATOM 468 C LYS A 31 1.597 0.179 5.553 1.00 1.00 C ATOM 469 O LYS A 31 2.627 -0.201 6.078 1.00 1.00 O ATOM 470 CB LYS A 31 -0.164 1.605 6.533 1.00 1.00 C ATOM 471 CG LYS A 31 -0.561 3.042 6.849 1.00 1.00 C ATOM 472 CD LYS A 31 -2.080 3.145 6.956 1.00 1.00 C ATOM 473 CE LYS A 31 -2.533 2.696 8.344 1.00 1.00 C ATOM 474 NZ LYS A 31 -3.719 1.803 8.216 1.00 1.00 N ATOM 0 H LYS A 31 -0.201 2.392 4.209 1.00 1.00 H new ATOM 0 HA LYS A 31 1.876 2.223 6.168 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -0.967 1.103 5.993 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -0.004 1.048 7.456 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -0.099 3.360 7.783 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -0.196 3.710 6.069 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -2.398 4.172 6.774 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -2.550 2.526 6.192 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -1.723 2.172 8.850 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -2.782 3.564 8.955 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -4.027 1.497 9.161 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -4.493 2.318 7.749 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -3.466 0.969 7.648 1.00 1.00 H new ATOM 488 N ALA A 32 0.860 -0.611 4.837 1.00 1.00 N ATOM 489 CA ALA A 32 1.254 -2.025 4.641 1.00 1.00 C ATOM 490 C ALA A 32 2.655 -2.075 4.036 1.00 1.00 C ATOM 491 O ALA A 32 3.355 -3.060 4.152 1.00 1.00 O ATOM 492 CB ALA A 32 0.250 -2.693 3.705 1.00 1.00 C ATOM 0 H ALA A 32 -0.007 -0.336 4.375 1.00 1.00 H new ATOM 0 HA ALA A 32 1.261 -2.552 5.595 1.00 1.00 H new ATOM 0 HB1 ALA A 32 0.531 -3.735 3.554 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -0.746 -2.646 4.146 1.00 1.00 H new ATOM 0 HB3 ALA A 32 0.247 -2.175 2.746 1.00 1.00 H new ATOM 498 N CYS A 33 3.078 -1.014 3.406 1.00 1.00 N ATOM 499 CA CYS A 33 4.436 -0.992 2.811 1.00 1.00 C ATOM 500 C CYS A 33 5.326 -0.082 3.658 1.00 1.00 C ATOM 501 O CYS A 33 4.882 0.519 4.624 1.00 1.00 O ATOM 502 CB CYS A 33 4.350 -0.448 1.389 1.00 1.00 C ATOM 503 SG CYS A 33 4.759 -1.752 0.204 1.00 1.00 S ATOM 0 H CYS A 33 2.536 -0.159 3.279 1.00 1.00 H new ATOM 0 HA CYS A 33 4.855 -1.998 2.787 1.00 1.00 H new ATOM 0 HB2 CYS A 33 3.346 -0.070 1.195 1.00 1.00 H new ATOM 0 HB3 CYS A 33 5.035 0.392 1.270 1.00 1.00 H new ATOM 508 N GLY A 34 6.579 0.020 3.316 1.00 1.00 N ATOM 509 CA GLY A 34 7.501 0.877 4.107 1.00 1.00 C ATOM 510 C GLY A 34 7.159 2.346 3.892 1.00 1.00 C ATOM 511 O GLY A 34 7.997 3.211 4.056 1.00 1.00 O ATOM 0 H GLY A 34 7.005 -0.455 2.520 1.00 1.00 H new ATOM 0 HA2 GLY A 34 7.424 0.628 5.165 1.00 1.00 H new ATOM 0 HA3 GLY A 34 8.532 0.688 3.809 1.00 1.00 H new ATOM 515 N LEU A 35 5.942 2.652 3.540 1.00 1.00 N ATOM 516 CA LEU A 35 5.603 4.079 3.339 1.00 1.00 C ATOM 517 C LEU A 35 4.979 4.613 4.617 1.00 1.00 C ATOM 518 O LEU A 35 5.003 5.797 4.886 1.00 1.00 O ATOM 519 CB LEU A 35 4.603 4.223 2.195 1.00 1.00 C ATOM 520 CG LEU A 35 5.118 3.499 0.951 1.00 1.00 C ATOM 521 CD1 LEU A 35 4.320 3.960 -0.270 1.00 1.00 C ATOM 522 CD2 LEU A 35 6.605 3.803 0.738 1.00 1.00 C ATOM 0 H LEU A 35 5.184 1.987 3.386 1.00 1.00 H new ATOM 0 HA LEU A 35 6.506 4.638 3.094 1.00 1.00 H new ATOM 0 HB2 LEU A 35 3.638 3.811 2.491 1.00 1.00 H new ATOM 0 HB3 LEU A 35 4.444 5.278 1.971 1.00 1.00 H new ATOM 0 HG LEU A 35 4.995 2.425 1.087 1.00 1.00 H new ATOM 0 HD11 LEU A 35 4.685 3.445 -1.159 1.00 1.00 H new ATOM 0 HD12 LEU A 35 3.265 3.728 -0.124 1.00 1.00 H new ATOM 0 HD13 LEU A 35 4.440 5.036 -0.398 1.00 1.00 H new ATOM 0 HD21 LEU A 35 6.959 3.281 -0.151 1.00 1.00 H new ATOM 0 HD22 LEU A 35 6.742 4.876 0.608 1.00 1.00 H new ATOM 0 HD23 LEU A 35 7.173 3.468 1.606 1.00 1.00 H new ATOM 534 N CYS A 36 4.425 3.748 5.416 1.00 1.00 N ATOM 535 CA CYS A 36 3.801 4.215 6.679 1.00 1.00 C ATOM 536 C CYS A 36 3.721 3.055 7.671 1.00 1.00 C ATOM 537 O CYS A 36 4.277 1.998 7.441 1.00 1.00 O ATOM 538 CB CYS A 36 2.394 4.727 6.376 1.00 1.00 C ATOM 539 SG CYS A 36 2.356 6.530 6.523 1.00 1.00 S ATOM 0 H CYS A 36 4.378 2.743 5.249 1.00 1.00 H new ATOM 0 HA CYS A 36 4.400 5.015 7.113 1.00 1.00 H new ATOM 0 HB2 CYS A 36 2.097 4.428 5.371 1.00 1.00 H new ATOM 0 HB3 CYS A 36 1.678 4.281 7.066 1.00 1.00 H new TER 544 CYS A 36