USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 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 Single : A 1 GLY N :NH3+ -131:sc= 0.0746 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -50:sc= 0.457 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.32 K(o=-1.3,f=-9.2!) USER MOD Single : A 22 HIS : no HD1:sc= -2.15! C(o=-2.1!,f=-2.3!) USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= -0.048 (180deg=-0.27) USER MOD Single : A 29 LYS NZ :NH3+ 149:sc= -2.09! (180deg=-3.96!) USER MOD Single : A 32 TYR OH : rot 30:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.14 K(o=-0.14,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.255 -4.867 -7.420 1.00 0.00 N ATOM 2 CA GLY A 1 11.627 -3.683 -6.796 1.00 0.00 C ATOM 3 C GLY A 1 12.620 -2.881 -5.985 1.00 0.00 C ATOM 4 O GLY A 1 13.828 -2.966 -6.213 1.00 0.00 O ATOM 0 H1 GLY A 1 12.002 -4.903 -8.428 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.289 -4.803 -7.325 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.917 -5.729 -6.947 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.196 -3.050 -7.571 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.807 -4.003 -6.153 1.00 0.00 H new ATOM 10 N THR A 2 12.121 -2.110 -5.032 1.00 0.00 N ATOM 11 CA THR A 2 12.974 -1.277 -4.198 1.00 0.00 C ATOM 12 C THR A 2 13.085 -1.864 -2.785 1.00 0.00 C ATOM 13 O THR A 2 13.128 -1.132 -1.791 1.00 0.00 O ATOM 14 CB THR A 2 12.430 0.172 -4.146 1.00 0.00 C ATOM 15 OG1 THR A 2 13.366 1.034 -3.485 1.00 0.00 O ATOM 16 CG2 THR A 2 11.085 0.231 -3.431 1.00 0.00 C ATOM 0 H THR A 2 11.126 -2.043 -4.816 1.00 0.00 H new ATOM 0 HA THR A 2 13.971 -1.255 -4.638 1.00 0.00 H new ATOM 0 HB THR A 2 12.291 0.511 -5.173 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.637 0.631 -2.633 1.00 0.00 H new ATOM 0 HG21 THR A 2 10.729 1.261 -3.410 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.364 -0.392 -3.960 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.199 -0.134 -2.410 1.00 0.00 H new ATOM 24 N TYR A 3 13.172 -3.196 -2.720 1.00 0.00 N ATOM 25 CA TYR A 3 13.125 -3.931 -1.455 1.00 0.00 C ATOM 26 C TYR A 3 11.753 -3.752 -0.823 1.00 0.00 C ATOM 27 O TYR A 3 11.498 -2.750 -0.155 1.00 0.00 O ATOM 28 CB TYR A 3 14.225 -3.478 -0.491 1.00 0.00 C ATOM 29 CG TYR A 3 15.618 -3.568 -1.072 1.00 0.00 C ATOM 30 CD1 TYR A 3 16.248 -4.796 -1.227 1.00 0.00 C ATOM 31 CD2 TYR A 3 16.300 -2.427 -1.476 1.00 0.00 C ATOM 32 CE1 TYR A 3 17.517 -4.885 -1.766 1.00 0.00 C ATOM 33 CE2 TYR A 3 17.567 -2.509 -2.018 1.00 0.00 C ATOM 34 CZ TYR A 3 18.170 -3.738 -2.159 1.00 0.00 C ATOM 35 OH TYR A 3 19.432 -3.821 -2.702 1.00 0.00 O ATOM 0 H TYR A 3 13.277 -3.792 -3.541 1.00 0.00 H new ATOM 0 HA TYR A 3 13.300 -4.987 -1.663 1.00 0.00 H new ATOM 0 HB2 TYR A 3 14.032 -2.448 -0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 3 14.178 -4.087 0.412 1.00 0.00 H new ATOM 0 HD1 TYR A 3 15.737 -5.697 -0.921 1.00 0.00 H new ATOM 0 HD2 TYR A 3 15.831 -1.460 -1.364 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.994 -5.848 -1.878 1.00 0.00 H new ATOM 0 HE2 TYR A 3 18.083 -1.613 -2.330 1.00 0.00 H new ATOM 0 HH TYR A 3 19.751 -2.922 -2.927 1.00 0.00 H new ATOM 45 N CYS A 4 10.896 -4.744 -1.046 1.00 0.00 N ATOM 46 CA CYS A 4 9.463 -4.668 -0.754 1.00 0.00 C ATOM 47 C CYS A 4 8.784 -3.771 -1.794 1.00 0.00 C ATOM 48 O CYS A 4 9.435 -3.317 -2.738 1.00 0.00 O ATOM 49 CB CYS A 4 9.171 -4.222 0.697 1.00 0.00 C ATOM 50 SG CYS A 4 8.859 -2.441 0.942 1.00 0.00 S ATOM 0 H CYS A 4 11.180 -5.640 -1.442 1.00 0.00 H new ATOM 0 HA CYS A 4 9.041 -5.670 -0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.304 -4.775 1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.016 -4.511 1.322 1.00 0.00 H new ATOM 55 N ILE A 5 7.489 -3.547 -1.652 1.00 0.00 N ATOM 56 CA ILE A 5 6.719 -2.834 -2.665 1.00 0.00 C ATOM 57 C ILE A 5 7.033 -1.340 -2.651 1.00 0.00 C ATOM 58 O ILE A 5 7.103 -0.711 -1.589 1.00 0.00 O ATOM 59 CB ILE A 5 5.200 -3.053 -2.470 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.859 -4.546 -2.540 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.413 -2.296 -3.527 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.424 -4.858 -2.166 1.00 0.00 C ATOM 0 H ILE A 5 6.944 -3.848 -0.844 1.00 0.00 H new ATOM 0 HA ILE A 5 7.009 -3.241 -3.634 1.00 0.00 H new ATOM 0 HB ILE A 5 4.926 -2.674 -1.486 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.049 -4.907 -3.551 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.527 -5.094 -1.875 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.346 -2.461 -3.375 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.630 -1.231 -3.449 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.698 -2.652 -4.517 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.255 -5.932 -2.238 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.234 -4.528 -1.144 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.749 -4.338 -2.846 1.00 0.00 H new ATOM 74 N GLU A 6 7.236 -0.795 -3.850 1.00 0.00 N ATOM 75 CA GLU A 6 7.539 0.613 -4.027 1.00 0.00 C ATOM 76 C GLU A 6 6.425 1.485 -3.470 1.00 0.00 C ATOM 77 O GLU A 6 5.253 1.103 -3.448 1.00 0.00 O ATOM 78 CB GLU A 6 7.745 0.957 -5.508 1.00 0.00 C ATOM 79 CG GLU A 6 8.941 0.293 -6.169 1.00 0.00 C ATOM 80 CD GLU A 6 8.757 -1.193 -6.395 1.00 0.00 C ATOM 81 OE1 GLU A 6 8.004 -1.570 -7.317 1.00 0.00 O ATOM 82 OE2 GLU A 6 9.355 -1.991 -5.649 1.00 0.00 O ATOM 0 H GLU A 6 7.194 -1.322 -4.722 1.00 0.00 H new ATOM 0 HA GLU A 6 8.462 0.810 -3.482 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.846 0.678 -6.057 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.853 2.038 -5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.132 0.777 -7.127 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.824 0.452 -5.549 1.00 0.00 H new ATOM 89 N LEU A 7 6.808 2.665 -3.041 1.00 0.00 N ATOM 90 CA LEU A 7 5.886 3.610 -2.460 1.00 0.00 C ATOM 91 C LEU A 7 5.044 4.240 -3.562 1.00 0.00 C ATOM 92 O LEU A 7 5.575 4.840 -4.494 1.00 0.00 O ATOM 93 CB LEU A 7 6.684 4.664 -1.684 1.00 0.00 C ATOM 94 CG LEU A 7 5.939 5.406 -0.573 1.00 0.00 C ATOM 95 CD1 LEU A 7 5.000 6.448 -1.145 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.168 4.427 0.297 1.00 0.00 C ATOM 0 H LEU A 7 7.772 2.997 -3.086 1.00 0.00 H new ATOM 0 HA LEU A 7 5.208 3.112 -1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.554 4.177 -1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.057 5.401 -2.395 1.00 0.00 H new ATOM 0 HG LEU A 7 6.680 5.917 0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.485 6.959 -0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.571 7.173 -1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.268 5.963 -1.790 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.644 4.972 1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.445 3.888 -0.315 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.861 3.718 0.749 1.00 0.00 H new ATOM 108 N GLY A 8 3.734 4.085 -3.454 1.00 0.00 N ATOM 109 CA GLY A 8 2.843 4.572 -4.486 1.00 0.00 C ATOM 110 C GLY A 8 2.242 3.443 -5.303 1.00 0.00 C ATOM 111 O GLY A 8 1.392 3.671 -6.164 1.00 0.00 O ATOM 0 H GLY A 8 3.270 3.629 -2.668 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.043 5.153 -4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.389 5.246 -5.147 1.00 0.00 H new ATOM 115 N GLU A 9 2.693 2.225 -5.040 1.00 0.00 N ATOM 116 CA GLU A 9 2.182 1.052 -5.732 1.00 0.00 C ATOM 117 C GLU A 9 1.013 0.456 -4.964 1.00 0.00 C ATOM 118 O GLU A 9 0.734 0.856 -3.835 1.00 0.00 O ATOM 119 CB GLU A 9 3.287 0.010 -5.861 1.00 0.00 C ATOM 120 CG GLU A 9 4.480 0.476 -6.672 1.00 0.00 C ATOM 121 CD GLU A 9 4.175 0.623 -8.146 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.630 1.667 -8.550 1.00 0.00 O ATOM 123 OE2 GLU A 9 4.480 -0.316 -8.914 1.00 0.00 O ATOM 0 H GLU A 9 3.415 2.024 -4.349 1.00 0.00 H new ATOM 0 HA GLU A 9 1.842 1.350 -6.724 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.626 -0.271 -4.864 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.875 -0.887 -6.323 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.826 1.433 -6.281 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.297 -0.234 -6.545 1.00 0.00 H new ATOM 130 N ARG A 10 0.336 -0.506 -5.578 1.00 0.00 N ATOM 131 CA ARG A 10 -0.769 -1.195 -4.929 1.00 0.00 C ATOM 132 C ARG A 10 -0.235 -2.326 -4.062 1.00 0.00 C ATOM 133 O ARG A 10 0.818 -2.896 -4.354 1.00 0.00 O ATOM 134 CB ARG A 10 -1.770 -1.731 -5.966 1.00 0.00 C ATOM 135 CG ARG A 10 -1.364 -3.026 -6.661 1.00 0.00 C ATOM 136 CD ARG A 10 -0.059 -2.884 -7.435 1.00 0.00 C ATOM 137 NE ARG A 10 -0.109 -1.796 -8.412 1.00 0.00 N ATOM 138 CZ ARG A 10 0.970 -1.228 -8.942 1.00 0.00 C ATOM 139 NH1 ARG A 10 2.177 -1.687 -8.635 1.00 0.00 N ATOM 140 NH2 ARG A 10 0.840 -0.217 -9.793 1.00 0.00 N ATOM 0 H ARG A 10 0.534 -0.826 -6.526 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.298 -0.483 -4.295 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.729 -1.889 -5.472 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.925 -0.965 -6.725 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.259 -3.817 -5.918 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.157 -3.333 -7.343 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.758 -2.704 -6.736 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.160 -3.820 -7.948 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.025 -1.453 -8.703 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.275 -2.474 -7.994 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.006 -1.253 -9.040 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.089 0.125 -10.041 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.669 0.218 -10.199 1.00 0.00 H new ATOM 154 N CYS A 11 -0.946 -2.645 -2.999 1.00 0.00 N ATOM 155 CA CYS A 11 -0.534 -3.721 -2.119 1.00 0.00 C ATOM 156 C CYS A 11 -1.692 -4.677 -1.876 1.00 0.00 C ATOM 157 O CYS A 11 -2.851 -4.261 -1.860 1.00 0.00 O ATOM 158 CB CYS A 11 -0.014 -3.162 -0.790 1.00 0.00 C ATOM 159 SG CYS A 11 -1.203 -2.117 0.119 1.00 0.00 S ATOM 0 H CYS A 11 -1.809 -2.176 -2.724 1.00 0.00 H new ATOM 0 HA CYS A 11 0.276 -4.270 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.278 -3.995 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.886 -2.579 -0.985 1.00 0.00 H new ATOM 164 N PRO A 12 -1.400 -5.981 -1.728 1.00 0.00 N ATOM 165 CA PRO A 12 -2.413 -6.964 -1.357 1.00 0.00 C ATOM 166 C PRO A 12 -2.879 -6.729 0.072 1.00 0.00 C ATOM 167 O PRO A 12 -2.130 -6.178 0.879 1.00 0.00 O ATOM 168 CB PRO A 12 -1.681 -8.308 -1.483 1.00 0.00 C ATOM 169 CG PRO A 12 -0.238 -7.974 -1.332 1.00 0.00 C ATOM 170 CD PRO A 12 -0.070 -6.592 -1.905 1.00 0.00 C ATOM 0 HA PRO A 12 -3.306 -6.915 -1.980 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.007 -9.009 -0.714 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.879 -8.777 -2.447 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.061 -8.001 -0.284 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.387 -8.694 -1.861 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.702 -6.031 -1.379 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.220 -6.626 -2.955 1.00 0.00 H new ATOM 178 N ASN A 13 -4.105 -7.150 0.370 1.00 0.00 N ATOM 179 CA ASN A 13 -4.707 -6.936 1.685 1.00 0.00 C ATOM 180 C ASN A 13 -3.735 -7.368 2.778 1.00 0.00 C ATOM 181 O ASN A 13 -3.293 -8.512 2.800 1.00 0.00 O ATOM 182 CB ASN A 13 -6.022 -7.728 1.777 1.00 0.00 C ATOM 183 CG ASN A 13 -6.806 -7.484 3.063 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.239 -7.254 4.133 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.127 -7.530 2.967 1.00 0.00 N ATOM 0 H ASN A 13 -4.707 -7.646 -0.287 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.925 -5.877 1.823 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.651 -7.468 0.926 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.800 -8.792 1.696 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.704 -7.373 3.793 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.567 -7.723 2.067 1.00 0.00 H new ATOM 192 N PRO A 14 -3.377 -6.432 3.684 1.00 0.00 N ATOM 193 CA PRO A 14 -2.334 -6.636 4.700 1.00 0.00 C ATOM 194 C PRO A 14 -2.511 -7.906 5.531 1.00 0.00 C ATOM 195 O PRO A 14 -1.535 -8.460 6.034 1.00 0.00 O ATOM 196 CB PRO A 14 -2.436 -5.392 5.598 1.00 0.00 C ATOM 197 CG PRO A 14 -3.703 -4.713 5.208 1.00 0.00 C ATOM 198 CD PRO A 14 -3.953 -5.083 3.777 1.00 0.00 C ATOM 0 HA PRO A 14 -1.362 -6.763 4.224 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.450 -5.670 6.652 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.579 -4.734 5.453 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.528 -5.035 5.843 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.616 -3.632 5.321 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.017 -5.080 3.538 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.470 -4.389 3.089 1.00 0.00 H new ATOM 206 N ARG A 15 -3.744 -8.376 5.669 1.00 0.00 N ATOM 207 CA ARG A 15 -3.997 -9.583 6.444 1.00 0.00 C ATOM 208 C ARG A 15 -3.619 -10.831 5.642 1.00 0.00 C ATOM 209 O ARG A 15 -3.522 -11.929 6.195 1.00 0.00 O ATOM 210 CB ARG A 15 -5.460 -9.653 6.892 1.00 0.00 C ATOM 211 CG ARG A 15 -6.441 -10.060 5.798 1.00 0.00 C ATOM 212 CD ARG A 15 -7.852 -10.274 6.352 1.00 0.00 C ATOM 213 NE ARG A 15 -7.848 -11.155 7.522 1.00 0.00 N ATOM 214 CZ ARG A 15 -8.944 -11.567 8.158 1.00 0.00 C ATOM 215 NH1 ARG A 15 -10.147 -11.215 7.724 1.00 0.00 N ATOM 216 NH2 ARG A 15 -8.830 -12.338 9.231 1.00 0.00 N ATOM 0 H ARG A 15 -4.574 -7.947 5.260 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.372 -9.545 7.336 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.540 -10.362 7.716 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.754 -8.678 7.281 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.466 -9.290 5.027 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.094 -10.977 5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.286 -9.312 6.623 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.486 -10.703 5.576 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.945 -11.475 7.874 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.238 -10.624 6.897 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.981 -11.535 8.217 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.907 -12.613 9.566 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.666 -12.656 9.722 1.00 0.00 H new ATOM 230 N GLU A 16 -3.387 -10.646 4.346 1.00 0.00 N ATOM 231 CA GLU A 16 -3.027 -11.741 3.448 1.00 0.00 C ATOM 232 C GLU A 16 -1.526 -11.745 3.169 1.00 0.00 C ATOM 233 O GLU A 16 -1.058 -12.415 2.244 1.00 0.00 O ATOM 234 CB GLU A 16 -3.792 -11.627 2.123 1.00 0.00 C ATOM 235 CG GLU A 16 -5.300 -11.687 2.271 1.00 0.00 C ATOM 236 CD GLU A 16 -5.783 -13.000 2.849 1.00 0.00 C ATOM 237 OE1 GLU A 16 -6.028 -13.945 2.067 1.00 0.00 O ATOM 238 OE2 GLU A 16 -5.924 -13.097 4.083 1.00 0.00 O ATOM 0 H GLU A 16 -3.443 -9.736 3.889 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.298 -12.675 3.939 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.522 -10.688 1.640 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.471 -12.430 1.460 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.630 -10.870 2.913 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.762 -11.533 1.296 1.00 0.00 H new ATOM 245 N GLY A 17 -0.779 -10.987 3.964 1.00 0.00 N ATOM 246 CA GLY A 17 0.664 -10.942 3.808 1.00 0.00 C ATOM 247 C GLY A 17 1.107 -9.927 2.774 1.00 0.00 C ATOM 248 O GLY A 17 1.395 -10.280 1.631 1.00 0.00 O ATOM 0 H GLY A 17 -1.147 -10.402 4.714 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.122 -10.701 4.767 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.026 -11.929 3.521 1.00 0.00 H new ATOM 252 N ASP A 18 1.162 -8.665 3.168 1.00 0.00 N ATOM 253 CA ASP A 18 1.579 -7.604 2.264 1.00 0.00 C ATOM 254 C ASP A 18 3.089 -7.422 2.313 1.00 0.00 C ATOM 255 O ASP A 18 3.719 -7.626 3.351 1.00 0.00 O ATOM 256 CB ASP A 18 0.898 -6.278 2.624 1.00 0.00 C ATOM 257 CG ASP A 18 1.391 -5.714 3.941 1.00 0.00 C ATOM 258 OD1 ASP A 18 0.826 -6.073 4.994 1.00 0.00 O ATOM 259 OD2 ASP A 18 2.356 -4.920 3.931 1.00 0.00 O ATOM 0 H ASP A 18 0.923 -8.350 4.108 1.00 0.00 H new ATOM 0 HA ASP A 18 1.282 -7.893 1.256 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.079 -5.553 1.831 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.180 -6.429 2.678 1.00 0.00 H new ATOM 264 N TRP A 19 3.666 -7.050 1.184 1.00 0.00 N ATOM 265 CA TRP A 19 5.083 -6.730 1.119 1.00 0.00 C ATOM 266 C TRP A 19 5.240 -5.219 0.993 1.00 0.00 C ATOM 267 O TRP A 19 6.202 -4.724 0.426 1.00 0.00 O ATOM 268 CB TRP A 19 5.732 -7.427 -0.082 1.00 0.00 C ATOM 269 CG TRP A 19 5.253 -8.832 -0.290 1.00 0.00 C ATOM 270 CD1 TRP A 19 5.260 -9.843 0.627 1.00 0.00 C ATOM 271 CD2 TRP A 19 4.700 -9.384 -1.494 1.00 0.00 C ATOM 272 NE1 TRP A 19 4.737 -10.982 0.076 1.00 0.00 N ATOM 273 CE2 TRP A 19 4.391 -10.731 -1.227 1.00 0.00 C ATOM 274 CE3 TRP A 19 4.434 -8.873 -2.770 1.00 0.00 C ATOM 275 CZ2 TRP A 19 3.831 -11.571 -2.185 1.00 0.00 C ATOM 276 CZ3 TRP A 19 3.877 -9.711 -3.720 1.00 0.00 C ATOM 277 CH2 TRP A 19 3.582 -11.046 -3.422 1.00 0.00 C ATOM 0 H TRP A 19 3.173 -6.962 0.295 1.00 0.00 H new ATOM 0 HA TRP A 19 5.577 -7.079 2.025 1.00 0.00 H new ATOM 0 HB2 TRP A 19 5.530 -6.846 -0.982 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.813 -7.437 0.055 1.00 0.00 H new ATOM 0 HD1 TRP A 19 5.625 -9.757 1.640 1.00 0.00 H new ATOM 0 HE1 TRP A 19 4.623 -11.874 0.557 1.00 0.00 H new ATOM 0 HE3 TRP A 19 4.659 -7.844 -3.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 3.601 -12.602 -1.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.666 -9.328 -4.708 1.00 0.00 H new ATOM 0 HH2 TRP A 19 3.148 -11.675 -4.186 1.00 0.00 H new ATOM 288 N CYS A 20 4.278 -4.508 1.561 1.00 0.00 N ATOM 289 CA CYS A 20 4.126 -3.056 1.407 1.00 0.00 C ATOM 290 C CYS A 20 5.285 -2.252 1.986 1.00 0.00 C ATOM 291 O CYS A 20 5.427 -1.080 1.645 1.00 0.00 O ATOM 292 CB CYS A 20 2.844 -2.582 2.074 1.00 0.00 C ATOM 293 SG CYS A 20 1.923 -1.327 1.133 1.00 0.00 S ATOM 0 H CYS A 20 3.563 -4.926 2.156 1.00 0.00 H new ATOM 0 HA CYS A 20 4.102 -2.881 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.196 -3.443 2.239 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.089 -2.175 3.055 1.00 0.00 H new ATOM 298 N CYS A 21 6.186 -2.938 2.691 1.00 0.00 N ATOM 299 CA CYS A 21 6.886 -2.504 3.941 1.00 0.00 C ATOM 300 C CYS A 21 6.959 -0.987 4.259 1.00 0.00 C ATOM 301 O CYS A 21 7.907 -0.522 4.895 1.00 0.00 O ATOM 302 CB CYS A 21 8.318 -3.048 3.911 1.00 0.00 C ATOM 303 SG CYS A 21 9.472 -2.106 2.848 1.00 0.00 S ATOM 0 H CYS A 21 6.477 -3.872 2.402 1.00 0.00 H new ATOM 0 HA CYS A 21 6.258 -2.910 4.734 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.709 -3.059 4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.292 -4.082 3.568 1.00 0.00 H new ATOM 308 N HIS A 22 5.971 -0.233 3.832 1.00 0.00 N ATOM 309 CA HIS A 22 5.735 1.112 4.332 1.00 0.00 C ATOM 310 C HIS A 22 4.449 1.091 5.144 1.00 0.00 C ATOM 311 O HIS A 22 4.477 0.964 6.365 1.00 0.00 O ATOM 312 CB HIS A 22 5.616 2.127 3.189 1.00 0.00 C ATOM 313 CG HIS A 22 6.884 2.363 2.428 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.239 1.639 1.307 1.00 0.00 N ATOM 315 CD2 HIS A 22 7.860 3.286 2.600 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.372 2.112 0.822 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.768 3.110 1.587 1.00 0.00 N ATOM 0 H HIS A 22 5.302 -0.533 3.123 1.00 0.00 H new ATOM 0 HA HIS A 22 6.580 1.419 4.949 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.850 1.783 2.494 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.272 3.077 3.599 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.913 4.023 3.388 1.00 0.00 H new ATOM 0 HE1 HIS A 22 8.887 1.744 -0.053 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.614 3.663 1.448 1.00 0.00 H new ATOM 326 N LYS A 23 3.322 1.205 4.452 1.00 0.00 N ATOM 327 CA LYS A 23 2.024 0.953 5.046 1.00 0.00 C ATOM 328 C LYS A 23 1.030 0.553 3.970 1.00 0.00 C ATOM 329 O LYS A 23 0.775 1.323 3.042 1.00 0.00 O ATOM 330 CB LYS A 23 1.508 2.188 5.783 1.00 0.00 C ATOM 331 CG LYS A 23 0.163 1.964 6.461 1.00 0.00 C ATOM 332 CD LYS A 23 -0.331 3.210 7.175 1.00 0.00 C ATOM 333 CE LYS A 23 0.540 3.558 8.374 1.00 0.00 C ATOM 334 NZ LYS A 23 0.510 2.493 9.412 1.00 0.00 N ATOM 0 H LYS A 23 3.286 1.474 3.469 1.00 0.00 H new ATOM 0 HA LYS A 23 2.133 0.141 5.765 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.240 2.488 6.533 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.419 3.014 5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.572 1.658 5.716 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.250 1.147 7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.342 4.048 6.478 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.359 3.057 7.505 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.567 3.713 8.043 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.200 4.498 8.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.881 2.870 10.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.469 2.171 9.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.097 1.692 9.104 1.00 0.00 H new ATOM 348 N CYS A 24 0.489 -0.649 4.080 1.00 0.00 N ATOM 349 CA CYS A 24 -0.577 -1.077 3.192 1.00 0.00 C ATOM 350 C CYS A 24 -1.879 -0.529 3.734 1.00 0.00 C ATOM 351 O CYS A 24 -2.545 -1.153 4.565 1.00 0.00 O ATOM 352 CB CYS A 24 -0.631 -2.602 3.084 1.00 0.00 C ATOM 353 SG CYS A 24 -1.709 -3.224 1.748 1.00 0.00 S ATOM 0 H CYS A 24 0.770 -1.343 4.773 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.396 -0.697 2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.379 -2.979 2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.977 -3.010 4.034 1.00 0.00 H new ATOM 358 N VAL A 25 -2.208 0.662 3.289 1.00 0.00 N ATOM 359 CA VAL A 25 -3.302 1.406 3.856 1.00 0.00 C ATOM 360 C VAL A 25 -4.462 1.468 2.867 1.00 0.00 C ATOM 361 O VAL A 25 -4.255 1.655 1.664 1.00 0.00 O ATOM 362 CB VAL A 25 -2.821 2.822 4.256 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.512 3.673 3.042 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.810 3.514 5.171 1.00 0.00 C ATOM 0 H VAL A 25 -1.725 1.138 2.527 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.658 0.903 4.755 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.893 2.695 4.813 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.178 4.659 3.364 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.726 3.198 2.455 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.409 3.776 2.432 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.436 4.505 5.429 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.770 3.609 4.664 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.937 2.926 6.080 1.00 0.00 H new ATOM 374 N PRO A 26 -5.694 1.250 3.349 1.00 0.00 N ATOM 375 CA PRO A 26 -6.880 1.324 2.504 1.00 0.00 C ATOM 376 C PRO A 26 -7.102 2.726 1.959 1.00 0.00 C ATOM 377 O PRO A 26 -7.279 3.688 2.712 1.00 0.00 O ATOM 378 CB PRO A 26 -8.028 0.918 3.433 1.00 0.00 C ATOM 379 CG PRO A 26 -7.507 1.106 4.813 1.00 0.00 C ATOM 380 CD PRO A 26 -6.022 0.894 4.740 1.00 0.00 C ATOM 0 HA PRO A 26 -6.793 0.682 1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.910 1.534 3.259 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.324 -0.117 3.263 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.739 2.105 5.182 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.967 0.397 5.501 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.491 1.525 5.452 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.752 -0.138 4.965 1.00 0.00 H new ATOM 388 N GLU A 27 -7.087 2.824 0.643 1.00 0.00 N ATOM 389 CA GLU A 27 -7.311 4.077 -0.054 1.00 0.00 C ATOM 390 C GLU A 27 -8.639 3.988 -0.785 1.00 0.00 C ATOM 391 O GLU A 27 -8.676 3.803 -2.005 1.00 0.00 O ATOM 392 CB GLU A 27 -6.190 4.326 -1.066 1.00 0.00 C ATOM 393 CG GLU A 27 -4.808 4.494 -0.462 1.00 0.00 C ATOM 394 CD GLU A 27 -4.548 5.896 0.038 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.036 6.253 1.128 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.852 6.654 -0.671 1.00 0.00 O ATOM 0 H GLU A 27 -6.918 2.032 0.023 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.324 4.898 0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.164 3.494 -1.769 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.431 5.221 -1.640 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.691 3.792 0.364 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.057 4.236 -1.209 1.00 0.00 H new ATOM 403 N GLY A 28 -9.728 4.101 -0.048 1.00 0.00 N ATOM 404 CA GLY A 28 -11.021 3.879 -0.650 1.00 0.00 C ATOM 405 C GLY A 28 -11.358 2.404 -0.705 1.00 0.00 C ATOM 406 O GLY A 28 -11.601 1.776 0.328 1.00 0.00 O ATOM 0 H GLY A 28 -9.742 4.339 0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.785 4.407 -0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.031 4.294 -1.658 1.00 0.00 H new ATOM 410 N LYS A 29 -11.361 1.851 -1.909 1.00 0.00 N ATOM 411 CA LYS A 29 -11.717 0.453 -2.110 1.00 0.00 C ATOM 412 C LYS A 29 -10.487 -0.452 -2.064 1.00 0.00 C ATOM 413 O LYS A 29 -10.551 -1.581 -1.573 1.00 0.00 O ATOM 414 CB LYS A 29 -12.428 0.295 -3.457 1.00 0.00 C ATOM 415 CG LYS A 29 -12.859 -1.127 -3.775 1.00 0.00 C ATOM 416 CD LYS A 29 -13.590 -1.215 -5.107 1.00 0.00 C ATOM 417 CE LYS A 29 -15.039 -0.732 -5.023 1.00 0.00 C ATOM 418 NZ LYS A 29 -15.152 0.726 -4.730 1.00 0.00 N ATOM 0 H LYS A 29 -11.120 2.351 -2.765 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.383 0.152 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.307 0.939 -3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.765 0.646 -4.248 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.983 -1.775 -3.798 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.507 -1.496 -2.980 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.056 -0.621 -5.849 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.576 -2.248 -5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.543 -0.948 -5.965 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.559 -1.294 -4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.012 1.104 -5.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -15.204 0.870 -3.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.319 1.221 -5.107 1.00 0.00 H new ATOM 432 N ARG A 30 -9.373 0.048 -2.571 1.00 0.00 N ATOM 433 CA ARG A 30 -8.172 -0.760 -2.720 1.00 0.00 C ATOM 434 C ARG A 30 -7.150 -0.430 -1.643 1.00 0.00 C ATOM 435 O ARG A 30 -7.368 0.447 -0.808 1.00 0.00 O ATOM 436 CB ARG A 30 -7.547 -0.521 -4.094 1.00 0.00 C ATOM 437 CG ARG A 30 -8.443 -0.884 -5.264 1.00 0.00 C ATOM 438 CD ARG A 30 -7.806 -0.488 -6.596 1.00 0.00 C ATOM 439 NE ARG A 30 -8.643 -0.845 -7.736 1.00 0.00 N ATOM 440 CZ ARG A 30 -8.325 -0.587 -9.002 1.00 0.00 C ATOM 441 NH1 ARG A 30 -7.189 0.039 -9.289 1.00 0.00 N ATOM 442 NH2 ARG A 30 -9.144 -0.951 -9.981 1.00 0.00 N ATOM 0 H ARG A 30 -9.274 1.013 -2.888 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.460 -1.807 -2.620 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.272 0.530 -4.176 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.625 -1.099 -4.165 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.638 -1.956 -5.256 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.406 -0.384 -5.156 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.624 0.587 -6.604 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.836 -0.977 -6.692 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.526 -1.321 -7.551 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.559 0.323 -8.538 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.947 0.236 -10.260 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.018 -1.429 -9.763 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.899 -0.753 -10.951 1.00 0.00 H new ATOM 456 N PHE A 31 -6.036 -1.143 -1.677 1.00 0.00 N ATOM 457 CA PHE A 31 -4.931 -0.906 -0.758 1.00 0.00 C ATOM 458 C PHE A 31 -3.701 -0.456 -1.537 1.00 0.00 C ATOM 459 O PHE A 31 -3.420 -0.977 -2.619 1.00 0.00 O ATOM 460 CB PHE A 31 -4.594 -2.176 0.026 1.00 0.00 C ATOM 461 CG PHE A 31 -5.731 -2.727 0.841 1.00 0.00 C ATOM 462 CD1 PHE A 31 -5.927 -2.312 2.147 1.00 0.00 C ATOM 463 CD2 PHE A 31 -6.596 -3.667 0.302 1.00 0.00 C ATOM 464 CE1 PHE A 31 -6.965 -2.824 2.902 1.00 0.00 C ATOM 465 CE2 PHE A 31 -7.637 -4.181 1.052 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.821 -3.759 2.353 1.00 0.00 C ATOM 0 H PHE A 31 -5.871 -1.901 -2.340 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.231 -0.128 -0.056 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.261 -2.942 -0.674 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.756 -1.966 0.691 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.261 -1.580 2.581 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.455 -4.001 -0.715 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -7.107 -2.493 3.920 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -8.305 -4.912 0.621 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.633 -4.159 2.941 1.00 0.00 H new ATOM 476 N TYR A 32 -2.972 0.504 -0.989 1.00 0.00 N ATOM 477 CA TYR A 32 -1.776 1.023 -1.639 1.00 0.00 C ATOM 478 C TYR A 32 -0.677 1.259 -0.621 1.00 0.00 C ATOM 479 O TYR A 32 -0.950 1.546 0.547 1.00 0.00 O ATOM 480 CB TYR A 32 -2.071 2.333 -2.375 1.00 0.00 C ATOM 481 CG TYR A 32 -2.944 2.180 -3.599 1.00 0.00 C ATOM 482 CD1 TYR A 32 -2.392 1.945 -4.850 1.00 0.00 C ATOM 483 CD2 TYR A 32 -4.321 2.275 -3.501 1.00 0.00 C ATOM 484 CE1 TYR A 32 -3.193 1.808 -5.967 1.00 0.00 C ATOM 485 CE2 TYR A 32 -5.130 2.141 -4.608 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.561 1.907 -5.841 1.00 0.00 C ATOM 487 OH TYR A 32 -5.365 1.767 -6.948 1.00 0.00 O ATOM 0 H TYR A 32 -3.188 0.941 -0.093 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.447 0.278 -2.364 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.554 3.023 -1.683 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.127 2.789 -2.672 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.320 1.868 -4.952 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.771 2.458 -2.536 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.749 1.624 -6.934 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.203 2.219 -4.510 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.934 1.166 -7.591 1.00 0.00 H new ATOM 497 N CYS A 33 0.562 1.136 -1.069 1.00 0.00 N ATOM 498 CA CYS A 33 1.705 1.397 -0.220 1.00 0.00 C ATOM 499 C CYS A 33 1.916 2.886 -0.079 1.00 0.00 C ATOM 500 O CYS A 33 2.412 3.549 -0.992 1.00 0.00 O ATOM 501 CB CYS A 33 2.966 0.733 -0.771 1.00 0.00 C ATOM 502 SG CYS A 33 2.971 -1.074 -0.583 1.00 0.00 S ATOM 0 H CYS A 33 0.799 0.856 -2.021 1.00 0.00 H new ATOM 0 HA CYS A 33 1.503 0.970 0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.066 0.981 -1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.837 1.146 -0.262 1.00 0.00 H new ATOM 507 N ARG A 34 1.518 3.405 1.063 1.00 0.00 N ATOM 508 CA ARG A 34 1.667 4.816 1.358 1.00 0.00 C ATOM 509 C ARG A 34 2.603 4.983 2.536 1.00 0.00 C ATOM 510 O ARG A 34 2.796 4.054 3.323 1.00 0.00 O ATOM 511 CB ARG A 34 0.316 5.450 1.692 1.00 0.00 C ATOM 512 CG ARG A 34 -0.722 5.354 0.587 1.00 0.00 C ATOM 513 CD ARG A 34 -0.301 6.096 -0.673 1.00 0.00 C ATOM 514 NE ARG A 34 -1.374 6.114 -1.671 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.175 6.149 -2.988 1.00 0.00 C ATOM 516 NH1 ARG A 34 0.054 6.246 -3.477 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.210 6.111 -3.815 1.00 0.00 N ATOM 0 H ARG A 34 1.084 2.864 1.811 1.00 0.00 H new ATOM 0 HA ARG A 34 2.075 5.314 0.478 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.082 4.973 2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.473 6.501 1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.896 4.305 0.346 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.668 5.760 0.945 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.023 7.119 -0.418 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.584 5.621 -1.097 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.337 6.099 -1.335 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.852 6.294 -2.844 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.201 6.272 -4.486 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.158 6.055 -3.443 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.058 6.138 -4.823 1.00 0.00 H new ATOM 531 N ASP A 35 3.191 6.153 2.651 1.00 0.00 N ATOM 532 CA ASP A 35 4.057 6.450 3.773 1.00 0.00 C ATOM 533 C ASP A 35 3.337 7.367 4.743 1.00 0.00 C ATOM 534 O ASP A 35 3.406 8.589 4.632 1.00 0.00 O ATOM 535 CB ASP A 35 5.358 7.095 3.306 1.00 0.00 C ATOM 536 CG ASP A 35 6.311 7.351 4.455 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.894 6.377 4.976 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.475 8.522 4.854 1.00 0.00 O ATOM 0 H ASP A 35 3.086 6.915 1.982 1.00 0.00 H new ATOM 0 HA ASP A 35 4.307 5.515 4.275 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.840 6.448 2.573 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.136 8.036 2.803 1.00 0.00 H new ATOM 543 N GLN A 36 2.619 6.769 5.673 1.00 0.00 N ATOM 544 CA GLN A 36 1.880 7.529 6.663 1.00 0.00 C ATOM 545 C GLN A 36 2.639 7.538 7.980 1.00 0.00 C ATOM 546 O GLN A 36 2.427 6.619 8.802 1.00 0.00 O ATOM 547 CB GLN A 36 0.471 6.954 6.852 1.00 0.00 C ATOM 548 CG GLN A 36 -0.420 7.093 5.623 1.00 0.00 C ATOM 549 CD GLN A 36 -0.662 8.540 5.237 1.00 0.00 C ATOM 550 OE1 GLN A 36 -0.666 9.432 6.085 1.00 0.00 O ATOM 551 NE2 GLN A 36 -0.882 8.780 3.956 1.00 0.00 N ATOM 552 OXT GLN A 36 3.468 8.449 8.180 1.00 0.00 O ATOM 0 H GLN A 36 2.531 5.757 5.764 1.00 0.00 H new ATOM 0 HA GLN A 36 1.777 8.555 6.310 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.551 5.899 7.114 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -0.006 7.456 7.694 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.040 6.569 4.785 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.377 6.608 5.816 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.870 8.013 3.284 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.064 9.732 3.639 1.00 0.00 H new TER 561 GLN A 36