USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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+ -175:sc= 1.25 (180deg=1.17) USER MOD Single : A 6 ASN : amide:sc= 0.536 K(o=0.54,f=-4.6!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0266 X(o=-0.027,f=-0.097) USER MOD Single : A 11 HIS : no HD1:sc= -1.74 K(o=-1.7,f=-3) USER MOD Single : A 13 HIS : no HD1:sc= -3.02! C(o=-3!,f=-4.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 36:sc= 1.22 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.285 K(o=-0.29,f=-1.2) USER MOD Single : A 34 THR OG1 : rot 107:sc= 0.655 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0809 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.314 4.656 2.157 1.00 0.00 N ATOM 2 CA GLY A 1 -7.137 5.471 2.582 1.00 0.00 C ATOM 3 C GLY A 1 -5.886 5.027 1.814 1.00 0.00 C ATOM 4 O GLY A 1 -5.917 4.073 1.055 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.172 5.019 2.619 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.424 4.717 1.125 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.166 3.664 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.331 6.528 2.398 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.975 5.359 3.654 1.00 0.00 H new ATOM 10 N PHE A 2 -4.785 5.719 2.010 1.00 0.00 N ATOM 11 CA PHE A 2 -3.507 5.359 1.306 1.00 0.00 C ATOM 12 C PHE A 2 -3.724 5.347 -0.221 1.00 0.00 C ATOM 13 O PHE A 2 -3.018 4.669 -0.951 1.00 0.00 O ATOM 14 CB PHE A 2 -3.040 3.971 1.767 1.00 0.00 C ATOM 15 CG PHE A 2 -3.014 3.903 3.278 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.918 4.415 3.985 1.00 0.00 C ATOM 17 CD2 PHE A 2 -4.084 3.324 3.972 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.892 4.347 5.382 1.00 0.00 C ATOM 19 CE2 PHE A 2 -4.059 3.257 5.371 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.962 3.769 6.075 1.00 0.00 C ATOM 0 H PHE A 2 -4.716 6.524 2.632 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.748 6.102 1.551 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.708 3.205 1.373 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -2.047 3.763 1.369 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.093 4.862 3.451 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.929 2.929 3.428 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.046 4.741 5.926 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -4.885 2.811 5.906 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.942 3.718 7.154 1.00 0.00 H new ATOM 30 N GLY A 3 -4.693 6.093 -0.706 1.00 0.00 N ATOM 31 CA GLY A 3 -4.967 6.127 -2.173 1.00 0.00 C ATOM 32 C GLY A 3 -5.607 4.804 -2.614 1.00 0.00 C ATOM 33 O GLY A 3 -5.236 4.237 -3.623 1.00 0.00 O ATOM 0 H GLY A 3 -5.306 6.681 -0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.631 6.959 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.040 6.293 -2.721 1.00 0.00 H new ATOM 37 N CYS A 4 -6.566 4.311 -1.863 1.00 0.00 N ATOM 38 CA CYS A 4 -7.236 3.024 -2.230 1.00 0.00 C ATOM 39 C CYS A 4 -8.638 3.311 -2.792 1.00 0.00 C ATOM 40 O CYS A 4 -9.212 4.348 -2.513 1.00 0.00 O ATOM 41 CB CYS A 4 -7.357 2.140 -0.985 1.00 0.00 C ATOM 42 SG CYS A 4 -5.819 1.215 -0.749 1.00 0.00 S ATOM 0 H CYS A 4 -6.913 4.748 -1.009 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.642 2.511 -2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.562 2.754 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.195 1.451 -1.095 1.00 0.00 H new ATOM 47 N PRO A 5 -9.155 2.374 -3.564 1.00 0.00 N ATOM 48 CA PRO A 5 -8.463 1.109 -3.908 1.00 0.00 C ATOM 49 C PRO A 5 -7.480 1.285 -5.089 1.00 0.00 C ATOM 50 O PRO A 5 -7.129 0.320 -5.746 1.00 0.00 O ATOM 51 CB PRO A 5 -9.615 0.182 -4.312 1.00 0.00 C ATOM 52 CG PRO A 5 -10.788 1.096 -4.740 1.00 0.00 C ATOM 53 CD PRO A 5 -10.508 2.490 -4.148 1.00 0.00 C ATOM 0 HA PRO A 5 -7.858 0.733 -3.083 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.316 -0.474 -5.130 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.907 -0.459 -3.480 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.862 1.146 -5.826 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.737 0.704 -4.373 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.545 3.263 -4.916 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.246 2.757 -3.392 1.00 0.00 H new ATOM 61 N ASN A 6 -7.037 2.495 -5.366 1.00 0.00 N ATOM 62 CA ASN A 6 -6.085 2.723 -6.504 1.00 0.00 C ATOM 63 C ASN A 6 -4.805 1.895 -6.300 1.00 0.00 C ATOM 64 O ASN A 6 -4.231 1.869 -5.226 1.00 0.00 O ATOM 65 CB ASN A 6 -5.725 4.211 -6.576 1.00 0.00 C ATOM 66 CG ASN A 6 -5.129 4.533 -7.949 1.00 0.00 C ATOM 67 OD1 ASN A 6 -3.964 4.287 -8.191 1.00 0.00 O ATOM 68 ND2 ASN A 6 -5.883 5.079 -8.865 1.00 0.00 N ATOM 0 H ASN A 6 -7.296 3.336 -4.850 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.562 2.414 -7.434 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.613 4.819 -6.403 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.011 4.460 -5.791 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.494 5.298 -9.782 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.861 5.286 -8.663 1.00 0.00 H new ATOM 75 N ASN A 7 -4.359 1.215 -7.335 1.00 0.00 N ATOM 76 CA ASN A 7 -3.121 0.378 -7.228 1.00 0.00 C ATOM 77 C ASN A 7 -1.873 1.269 -7.287 1.00 0.00 C ATOM 78 O ASN A 7 -0.925 1.063 -6.551 1.00 0.00 O ATOM 79 CB ASN A 7 -3.078 -0.626 -8.388 1.00 0.00 C ATOM 80 CG ASN A 7 -3.981 -1.823 -8.074 1.00 0.00 C ATOM 81 OD1 ASN A 7 -5.074 -1.926 -8.594 1.00 0.00 O ATOM 82 ND2 ASN A 7 -3.567 -2.740 -7.242 1.00 0.00 N ATOM 0 H ASN A 7 -4.804 1.206 -8.253 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.137 -0.155 -6.277 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.405 -0.145 -9.310 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.055 -0.964 -8.550 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.161 -3.541 -7.029 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.649 -2.655 -6.805 1.00 0.00 H new ATOM 89 N TYR A 8 -1.865 2.250 -8.161 1.00 0.00 N ATOM 90 CA TYR A 8 -0.682 3.157 -8.278 1.00 0.00 C ATOM 91 C TYR A 8 -0.498 3.940 -6.972 1.00 0.00 C ATOM 92 O TYR A 8 0.582 3.972 -6.411 1.00 0.00 O ATOM 93 CB TYR A 8 -0.900 4.135 -9.438 1.00 0.00 C ATOM 94 CG TYR A 8 0.428 4.701 -9.882 1.00 0.00 C ATOM 95 CD1 TYR A 8 1.205 4.012 -10.820 1.00 0.00 C ATOM 96 CD2 TYR A 8 0.883 5.914 -9.352 1.00 0.00 C ATOM 97 CE1 TYR A 8 2.437 4.535 -11.229 1.00 0.00 C ATOM 98 CE2 TYR A 8 2.114 6.438 -9.761 1.00 0.00 C ATOM 99 CZ TYR A 8 2.891 5.749 -10.700 1.00 0.00 C ATOM 100 OH TYR A 8 4.106 6.265 -11.103 1.00 0.00 O ATOM 0 H TYR A 8 -2.632 2.460 -8.800 1.00 0.00 H new ATOM 0 HA TYR A 8 0.211 2.562 -8.468 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.386 3.625 -10.270 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.564 4.941 -9.127 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.854 3.076 -11.229 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.284 6.445 -8.627 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.037 4.002 -11.952 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.465 7.374 -9.352 1.00 0.00 H new ATOM 0 HH TYR A 8 4.271 7.113 -10.641 1.00 0.00 H new ATOM 110 N GLN A 9 -1.546 4.568 -6.489 1.00 0.00 N ATOM 111 CA GLN A 9 -1.443 5.350 -5.218 1.00 0.00 C ATOM 112 C GLN A 9 -1.095 4.408 -4.061 1.00 0.00 C ATOM 113 O GLN A 9 -0.264 4.723 -3.227 1.00 0.00 O ATOM 114 CB GLN A 9 -2.776 6.046 -4.934 1.00 0.00 C ATOM 115 CG GLN A 9 -3.012 7.141 -5.976 1.00 0.00 C ATOM 116 CD GLN A 9 -2.248 8.406 -5.575 1.00 0.00 C ATOM 117 OE1 GLN A 9 -1.123 8.608 -5.988 1.00 0.00 O ATOM 118 NE2 GLN A 9 -2.815 9.272 -4.781 1.00 0.00 N ATOM 0 H GLN A 9 -2.469 4.571 -6.923 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.659 6.101 -5.318 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.590 5.321 -4.962 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.767 6.477 -3.933 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.682 6.800 -6.957 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.077 7.357 -6.056 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.759 9.104 -4.434 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.314 10.117 -4.508 1.00 0.00 H new ATOM 127 N CYS A 10 -1.713 3.250 -4.013 1.00 0.00 N ATOM 128 CA CYS A 10 -1.406 2.277 -2.919 1.00 0.00 C ATOM 129 C CYS A 10 0.055 1.836 -3.038 1.00 0.00 C ATOM 130 O CYS A 10 0.765 1.736 -2.052 1.00 0.00 O ATOM 131 CB CYS A 10 -2.317 1.056 -3.045 1.00 0.00 C ATOM 132 SG CYS A 10 -2.306 0.139 -1.486 1.00 0.00 S ATOM 0 H CYS A 10 -2.415 2.939 -4.684 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.572 2.751 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.332 1.369 -3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.976 0.416 -3.859 1.00 0.00 H new ATOM 137 N HIS A 11 0.505 1.590 -4.248 1.00 0.00 N ATOM 138 CA HIS A 11 1.921 1.174 -4.465 1.00 0.00 C ATOM 139 C HIS A 11 2.849 2.337 -4.087 1.00 0.00 C ATOM 140 O HIS A 11 3.901 2.136 -3.510 1.00 0.00 O ATOM 141 CB HIS A 11 2.120 0.807 -5.942 1.00 0.00 C ATOM 142 CG HIS A 11 3.548 0.394 -6.182 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.231 -0.448 -5.318 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.433 0.699 -7.185 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.470 -0.618 -5.813 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.647 0.058 -6.951 1.00 0.00 N ATOM 0 H HIS A 11 -0.056 1.661 -5.097 1.00 0.00 H new ATOM 0 HA HIS A 11 2.155 0.308 -3.845 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.447 -0.005 -6.217 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.868 1.659 -6.574 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.220 1.339 -8.028 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.230 -1.227 -5.347 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.489 0.097 -7.525 1.00 0.00 H new ATOM 154 N ARG A 12 2.454 3.551 -4.404 1.00 0.00 N ATOM 155 CA ARG A 12 3.291 4.743 -4.065 1.00 0.00 C ATOM 156 C ARG A 12 3.468 4.829 -2.542 1.00 0.00 C ATOM 157 O ARG A 12 4.548 5.113 -2.054 1.00 0.00 O ATOM 158 CB ARG A 12 2.601 6.012 -4.578 1.00 0.00 C ATOM 159 CG ARG A 12 3.620 7.149 -4.679 1.00 0.00 C ATOM 160 CD ARG A 12 2.954 8.381 -5.299 1.00 0.00 C ATOM 161 NE ARG A 12 3.611 9.617 -4.782 1.00 0.00 N ATOM 162 CZ ARG A 12 4.767 9.996 -5.259 1.00 0.00 C ATOM 163 NH1 ARG A 12 5.870 9.472 -4.789 1.00 0.00 N ATOM 164 NH2 ARG A 12 4.820 10.895 -6.207 1.00 0.00 N ATOM 0 H ARG A 12 1.581 3.765 -4.886 1.00 0.00 H new ATOM 0 HA ARG A 12 4.270 4.648 -4.536 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.153 5.825 -5.554 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.792 6.295 -3.905 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.008 7.392 -3.690 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.469 6.837 -5.287 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.033 8.342 -6.385 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.891 8.393 -5.057 1.00 0.00 H new ATOM 0 HE ARG A 12 3.156 10.168 -4.054 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.827 8.769 -4.051 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.773 9.767 -5.160 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.959 11.300 -6.574 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.722 11.191 -6.579 1.00 0.00 H new ATOM 178 N HIS A 13 2.416 4.577 -1.793 1.00 0.00 N ATOM 179 CA HIS A 13 2.509 4.631 -0.299 1.00 0.00 C ATOM 180 C HIS A 13 3.498 3.563 0.190 1.00 0.00 C ATOM 181 O HIS A 13 4.338 3.826 1.032 1.00 0.00 O ATOM 182 CB HIS A 13 1.123 4.373 0.308 1.00 0.00 C ATOM 183 CG HIS A 13 1.229 4.303 1.808 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.654 5.379 2.570 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.974 3.290 2.697 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.643 4.992 3.859 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.236 3.726 3.993 1.00 0.00 N ATOM 0 H HIS A 13 1.494 4.335 -2.156 1.00 0.00 H new ATOM 0 HA HIS A 13 2.860 5.615 0.011 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.436 5.168 0.019 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.713 3.441 -0.081 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.623 2.304 2.432 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.928 5.627 4.685 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.138 3.194 4.858 1.00 0.00 H new ATOM 195 N CYS A 14 3.406 2.364 -0.339 1.00 0.00 N ATOM 196 CA CYS A 14 4.342 1.275 0.081 1.00 0.00 C ATOM 197 C CYS A 14 5.782 1.667 -0.284 1.00 0.00 C ATOM 198 O CYS A 14 6.721 1.304 0.402 1.00 0.00 O ATOM 199 CB CYS A 14 3.970 -0.027 -0.633 1.00 0.00 C ATOM 200 SG CYS A 14 2.357 -0.604 -0.045 1.00 0.00 S ATOM 0 H CYS A 14 2.721 2.094 -1.045 1.00 0.00 H new ATOM 0 HA CYS A 14 4.267 1.130 1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.939 0.134 -1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.729 -0.786 -0.445 1.00 0.00 H new ATOM 205 N LYS A 15 5.955 2.410 -1.358 1.00 0.00 N ATOM 206 CA LYS A 15 7.323 2.842 -1.783 1.00 0.00 C ATOM 207 C LYS A 15 7.923 3.771 -0.719 1.00 0.00 C ATOM 208 O LYS A 15 9.051 3.589 -0.297 1.00 0.00 O ATOM 209 CB LYS A 15 7.233 3.593 -3.119 1.00 0.00 C ATOM 210 CG LYS A 15 7.318 2.601 -4.282 1.00 0.00 C ATOM 211 CD LYS A 15 8.108 3.231 -5.434 1.00 0.00 C ATOM 212 CE LYS A 15 7.676 2.602 -6.761 1.00 0.00 C ATOM 213 NZ LYS A 15 8.632 2.995 -7.837 1.00 0.00 N ATOM 0 H LYS A 15 5.198 2.736 -1.960 1.00 0.00 H new ATOM 0 HA LYS A 15 7.958 1.963 -1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.297 4.149 -3.171 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.040 4.322 -3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.803 1.681 -3.955 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.317 2.332 -4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.938 4.307 -5.458 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.177 3.080 -5.280 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.645 1.516 -6.667 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.669 2.929 -7.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.337 2.567 -8.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.640 4.031 -7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.586 2.662 -7.592 1.00 0.00 H new ATOM 227 N SER A 16 7.174 4.764 -0.284 1.00 0.00 N ATOM 228 CA SER A 16 7.693 5.711 0.756 1.00 0.00 C ATOM 229 C SER A 16 8.051 4.942 2.038 1.00 0.00 C ATOM 230 O SER A 16 8.905 5.366 2.797 1.00 0.00 O ATOM 231 CB SER A 16 6.642 6.785 1.082 1.00 0.00 C ATOM 232 OG SER A 16 5.328 6.259 0.918 1.00 0.00 O ATOM 0 H SER A 16 6.226 4.957 -0.606 1.00 0.00 H new ATOM 0 HA SER A 16 8.586 6.197 0.361 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.776 7.135 2.106 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.780 7.647 0.430 1.00 0.00 H new ATOM 0 HG SER A 16 5.313 5.322 1.203 1.00 0.00 H new ATOM 238 N ILE A 17 7.416 3.815 2.282 1.00 0.00 N ATOM 239 CA ILE A 17 7.732 3.020 3.510 1.00 0.00 C ATOM 240 C ILE A 17 8.992 2.173 3.257 1.00 0.00 C ATOM 241 O ILE A 17 9.060 1.443 2.284 1.00 0.00 O ATOM 242 CB ILE A 17 6.555 2.099 3.855 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.276 2.930 4.007 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.843 1.375 5.173 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.063 2.080 3.624 1.00 0.00 C ATOM 0 H ILE A 17 6.694 3.415 1.683 1.00 0.00 H new ATOM 0 HA ILE A 17 7.907 3.700 4.344 1.00 0.00 H new ATOM 0 HB ILE A 17 6.423 1.370 3.055 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.178 3.280 5.035 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.328 3.815 3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.007 0.720 5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.751 0.781 5.071 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.976 2.108 5.969 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.155 2.673 3.733 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.161 1.752 2.589 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.008 1.209 4.277 1.00 0.00 H new ATOM 257 N PRO A 18 9.955 2.301 4.144 1.00 0.00 N ATOM 258 CA PRO A 18 11.235 1.568 4.049 1.00 0.00 C ATOM 259 C PRO A 18 11.063 0.107 4.491 1.00 0.00 C ATOM 260 O PRO A 18 10.433 -0.180 5.496 1.00 0.00 O ATOM 261 CB PRO A 18 12.158 2.329 5.006 1.00 0.00 C ATOM 262 CG PRO A 18 11.238 3.076 5.999 1.00 0.00 C ATOM 263 CD PRO A 18 9.856 3.184 5.326 1.00 0.00 C ATOM 0 HA PRO A 18 11.626 1.525 3.032 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.822 1.643 5.532 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.791 3.029 4.461 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.168 2.536 6.943 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.636 4.065 6.227 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.060 2.862 5.998 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.633 4.211 5.038 1.00 0.00 H new ATOM 271 N GLY A 19 11.621 -0.816 3.742 1.00 0.00 N ATOM 272 CA GLY A 19 11.501 -2.264 4.097 1.00 0.00 C ATOM 273 C GLY A 19 10.465 -2.946 3.191 1.00 0.00 C ATOM 274 O GLY A 19 10.468 -4.156 3.048 1.00 0.00 O ATOM 0 H GLY A 19 12.157 -0.625 2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.469 -2.754 3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.206 -2.367 5.141 1.00 0.00 H new ATOM 278 N ARG A 20 9.584 -2.183 2.582 1.00 0.00 N ATOM 279 CA ARG A 20 8.548 -2.786 1.685 1.00 0.00 C ATOM 280 C ARG A 20 8.871 -2.433 0.227 1.00 0.00 C ATOM 281 O ARG A 20 9.338 -1.348 -0.067 1.00 0.00 O ATOM 282 CB ARG A 20 7.153 -2.241 2.041 1.00 0.00 C ATOM 283 CG ARG A 20 7.068 -1.895 3.534 1.00 0.00 C ATOM 284 CD ARG A 20 7.058 -3.180 4.366 1.00 0.00 C ATOM 285 NE ARG A 20 7.453 -2.869 5.773 1.00 0.00 N ATOM 286 CZ ARG A 20 8.564 -3.352 6.265 1.00 0.00 C ATOM 287 NH1 ARG A 20 8.769 -4.645 6.273 1.00 0.00 N ATOM 288 NH2 ARG A 20 9.469 -2.544 6.748 1.00 0.00 N ATOM 0 H ARG A 20 9.540 -1.168 2.669 1.00 0.00 H new ATOM 0 HA ARG A 20 8.552 -3.868 1.816 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.941 -1.353 1.445 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.393 -2.982 1.791 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.915 -1.272 3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.166 -1.316 3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.065 -3.630 4.347 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.746 -3.908 3.937 1.00 0.00 H new ATOM 0 HE ARG A 20 6.855 -2.279 6.351 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.062 -5.276 5.895 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.636 -5.022 6.657 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.309 -1.537 6.741 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.336 -2.920 7.132 1.00 0.00 H new ATOM 302 N CYS A 21 8.618 -3.338 -0.688 1.00 0.00 N ATOM 303 CA CYS A 21 8.904 -3.053 -2.129 1.00 0.00 C ATOM 304 C CYS A 21 7.615 -2.613 -2.831 1.00 0.00 C ATOM 305 O CYS A 21 7.577 -1.585 -3.483 1.00 0.00 O ATOM 306 CB CYS A 21 9.459 -4.309 -2.811 1.00 0.00 C ATOM 307 SG CYS A 21 11.124 -3.960 -3.433 1.00 0.00 S ATOM 0 H CYS A 21 8.226 -4.261 -0.499 1.00 0.00 H new ATOM 0 HA CYS A 21 9.644 -2.255 -2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.488 -5.139 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.807 -4.611 -3.631 1.00 0.00 H new ATOM 312 N GLY A 22 6.561 -3.383 -2.698 1.00 0.00 N ATOM 313 CA GLY A 22 5.268 -3.018 -3.350 1.00 0.00 C ATOM 314 C GLY A 22 4.104 -3.301 -2.394 1.00 0.00 C ATOM 315 O GLY A 22 4.300 -3.730 -1.269 1.00 0.00 O ATOM 0 H GLY A 22 6.543 -4.251 -2.163 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.275 -1.964 -3.626 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.141 -3.588 -4.270 1.00 0.00 H new ATOM 319 N GLY A 23 2.890 -3.068 -2.835 1.00 0.00 N ATOM 320 CA GLY A 23 1.710 -3.327 -1.955 1.00 0.00 C ATOM 321 C GLY A 23 0.415 -3.346 -2.774 1.00 0.00 C ATOM 322 O GLY A 23 0.426 -3.246 -3.990 1.00 0.00 O ATOM 0 H GLY A 23 2.668 -2.711 -3.764 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.835 -4.281 -1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.648 -2.557 -1.186 1.00 0.00 H new ATOM 326 N TYR A 24 -0.703 -3.481 -2.101 1.00 0.00 N ATOM 327 CA TYR A 24 -2.023 -3.518 -2.802 1.00 0.00 C ATOM 328 C TYR A 24 -3.132 -3.054 -1.844 1.00 0.00 C ATOM 329 O TYR A 24 -2.956 -3.027 -0.638 1.00 0.00 O ATOM 330 CB TYR A 24 -2.312 -4.954 -3.265 1.00 0.00 C ATOM 331 CG TYR A 24 -2.533 -5.847 -2.062 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.437 -6.394 -1.382 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.835 -6.118 -1.624 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.645 -7.211 -0.265 1.00 0.00 C ATOM 335 CE2 TYR A 24 -4.041 -6.937 -0.509 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.947 -7.483 0.171 1.00 0.00 C ATOM 337 OH TYR A 24 -3.151 -8.288 1.272 1.00 0.00 O ATOM 0 H TYR A 24 -0.756 -3.568 -1.086 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.994 -2.854 -3.666 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.193 -4.968 -3.907 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.479 -5.329 -3.859 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.433 -6.185 -1.720 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.680 -5.695 -2.147 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.801 -7.632 0.261 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.045 -7.148 -0.173 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.113 -8.374 1.441 1.00 0.00 H new ATOM 347 N CYS A 25 -4.279 -2.704 -2.378 1.00 0.00 N ATOM 348 CA CYS A 25 -5.411 -2.256 -1.512 1.00 0.00 C ATOM 349 C CYS A 25 -6.197 -3.483 -1.039 1.00 0.00 C ATOM 350 O CYS A 25 -6.833 -4.165 -1.824 1.00 0.00 O ATOM 351 CB CYS A 25 -6.333 -1.328 -2.306 1.00 0.00 C ATOM 352 SG CYS A 25 -5.529 0.280 -2.515 1.00 0.00 S ATOM 0 H CYS A 25 -4.478 -2.710 -3.378 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.020 -1.716 -0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.557 -1.765 -3.279 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.283 -1.207 -1.785 1.00 0.00 H new ATOM 357 N GLY A 26 -6.150 -3.768 0.240 1.00 0.00 N ATOM 358 CA GLY A 26 -6.883 -4.954 0.780 1.00 0.00 C ATOM 359 C GLY A 26 -6.728 -5.005 2.302 1.00 0.00 C ATOM 360 O GLY A 26 -5.699 -4.639 2.842 1.00 0.00 O ATOM 0 H GLY A 26 -5.634 -3.228 0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.938 -4.894 0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.493 -5.869 0.334 1.00 0.00 H new ATOM 364 N GLY A 27 -7.747 -5.454 2.992 1.00 0.00 N ATOM 365 CA GLY A 27 -7.679 -5.533 4.482 1.00 0.00 C ATOM 366 C GLY A 27 -8.949 -4.925 5.075 1.00 0.00 C ATOM 367 O GLY A 27 -9.865 -5.632 5.454 1.00 0.00 O ATOM 0 H GLY A 27 -8.627 -5.770 2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.576 -6.571 4.799 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.801 -5.000 4.847 1.00 0.00 H new ATOM 371 N TRP A 28 -9.010 -3.617 5.152 1.00 0.00 N ATOM 372 CA TRP A 28 -10.218 -2.944 5.713 1.00 0.00 C ATOM 373 C TRP A 28 -11.087 -2.422 4.564 1.00 0.00 C ATOM 374 O TRP A 28 -10.916 -1.309 4.095 1.00 0.00 O ATOM 375 CB TRP A 28 -9.785 -1.781 6.614 1.00 0.00 C ATOM 376 CG TRP A 28 -10.975 -1.212 7.326 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.544 -1.739 8.435 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.747 -0.018 7.001 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.610 -0.944 8.812 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.776 0.129 7.961 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.654 0.943 5.978 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.679 1.191 7.909 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.563 2.013 5.923 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.572 2.137 6.887 1.00 0.00 C ATOM 0 H TRP A 28 -8.269 -2.986 4.848 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.794 -3.656 6.304 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.048 -2.127 7.339 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.304 -1.007 6.016 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.218 -2.635 8.943 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -13.202 -1.128 9.622 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.879 0.858 5.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -14.456 1.281 8.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.483 2.745 5.133 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -14.266 2.963 6.840 1.00 0.00 H new ATOM 395 N HIS A 29 -12.023 -3.227 4.112 1.00 0.00 N ATOM 396 CA HIS A 29 -12.932 -2.809 2.997 1.00 0.00 C ATOM 397 C HIS A 29 -12.108 -2.431 1.756 1.00 0.00 C ATOM 398 O HIS A 29 -12.505 -1.585 0.972 1.00 0.00 O ATOM 399 CB HIS A 29 -13.770 -1.607 3.456 1.00 0.00 C ATOM 400 CG HIS A 29 -14.467 -1.943 4.747 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.761 -0.982 5.700 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.916 -3.134 5.264 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.358 -1.605 6.734 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.478 -2.918 6.518 1.00 0.00 N ATOM 0 H HIS A 29 -12.196 -4.165 4.473 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.591 -3.637 2.737 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.130 -0.735 3.592 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.503 -1.348 2.692 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.562 0.016 5.631 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.844 -4.092 4.772 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.698 -1.104 7.628 1.00 0.00 H new ATOM 412 N ARG A 30 -10.962 -3.054 1.574 1.00 0.00 N ATOM 413 CA ARG A 30 -10.093 -2.741 0.393 1.00 0.00 C ATOM 414 C ARG A 30 -9.705 -1.249 0.415 1.00 0.00 C ATOM 415 O ARG A 30 -9.435 -0.651 -0.613 1.00 0.00 O ATOM 416 CB ARG A 30 -10.855 -3.070 -0.898 1.00 0.00 C ATOM 417 CG ARG A 30 -9.872 -3.167 -2.070 1.00 0.00 C ATOM 418 CD ARG A 30 -10.599 -3.695 -3.310 1.00 0.00 C ATOM 419 NE ARG A 30 -10.891 -5.147 -3.137 1.00 0.00 N ATOM 420 CZ ARG A 30 -12.061 -5.624 -3.476 1.00 0.00 C ATOM 421 NH1 ARG A 30 -13.089 -5.445 -2.689 1.00 0.00 N ATOM 422 NH2 ARG A 30 -12.198 -6.277 -4.600 1.00 0.00 N ATOM 0 H ARG A 30 -10.591 -3.770 2.199 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.184 -3.341 0.436 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.393 -4.011 -0.784 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.599 -2.299 -1.098 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.442 -2.188 -2.278 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.046 -3.830 -1.811 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.526 -3.143 -3.463 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.985 -3.540 -4.197 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.178 -5.768 -2.754 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.978 -4.934 -1.813 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.002 -5.816 -2.951 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.393 -6.414 -5.212 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.110 -6.649 -4.866 1.00 0.00 H new ATOM 436 N LEU A 31 -9.672 -0.648 1.585 1.00 0.00 N ATOM 437 CA LEU A 31 -9.306 0.797 1.688 1.00 0.00 C ATOM 438 C LEU A 31 -7.942 0.958 2.381 1.00 0.00 C ATOM 439 O LEU A 31 -7.409 2.051 2.450 1.00 0.00 O ATOM 440 CB LEU A 31 -10.381 1.537 2.490 1.00 0.00 C ATOM 441 CG LEU A 31 -11.649 1.678 1.641 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.796 2.189 2.514 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.396 2.671 0.502 1.00 0.00 C ATOM 0 H LEU A 31 -9.884 -1.102 2.474 1.00 0.00 H new ATOM 0 HA LEU A 31 -9.239 1.218 0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.604 0.992 3.407 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -10.017 2.521 2.784 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.914 0.706 1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.697 2.289 1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.979 1.483 3.324 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.530 3.160 2.932 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.298 2.770 -0.101 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.129 3.642 0.919 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.580 2.308 -0.123 1.00 0.00 H new ATOM 455 N ARG A 32 -7.366 -0.115 2.885 1.00 0.00 N ATOM 456 CA ARG A 32 -6.035 -0.016 3.557 1.00 0.00 C ATOM 457 C ARG A 32 -4.950 -0.512 2.593 1.00 0.00 C ATOM 458 O ARG A 32 -5.191 -1.382 1.772 1.00 0.00 O ATOM 459 CB ARG A 32 -6.028 -0.882 4.824 1.00 0.00 C ATOM 460 CG ARG A 32 -4.995 -0.337 5.817 1.00 0.00 C ATOM 461 CD ARG A 32 -4.091 -1.475 6.303 1.00 0.00 C ATOM 462 NE ARG A 32 -3.797 -1.297 7.757 1.00 0.00 N ATOM 463 CZ ARG A 32 -2.603 -1.557 8.221 1.00 0.00 C ATOM 464 NH1 ARG A 32 -2.188 -2.796 8.297 1.00 0.00 N ATOM 465 NH2 ARG A 32 -1.825 -0.579 8.606 1.00 0.00 N ATOM 0 H ARG A 32 -7.765 -1.053 2.857 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.841 1.021 3.832 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.018 -0.885 5.280 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.792 -1.915 4.569 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.395 0.439 5.342 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.501 0.125 6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.577 -2.436 6.135 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.162 -1.484 5.732 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.529 -0.972 8.389 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.796 -3.557 7.994 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.257 -3.001 8.659 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.150 0.386 8.544 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.893 -0.781 8.968 1.00 0.00 H new ATOM 479 N CYS A 33 -3.761 0.033 2.686 1.00 0.00 N ATOM 480 CA CYS A 33 -2.658 -0.406 1.777 1.00 0.00 C ATOM 481 C CYS A 33 -1.808 -1.476 2.466 1.00 0.00 C ATOM 482 O CYS A 33 -1.166 -1.223 3.470 1.00 0.00 O ATOM 483 CB CYS A 33 -1.776 0.791 1.417 1.00 0.00 C ATOM 484 SG CYS A 33 -2.427 1.578 -0.075 1.00 0.00 S ATOM 0 H CYS A 33 -3.508 0.763 3.352 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.093 -0.822 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.756 1.505 2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.749 0.465 1.253 1.00 0.00 H new ATOM 489 N THR A 34 -1.798 -2.671 1.923 1.00 0.00 N ATOM 490 CA THR A 34 -0.991 -3.772 2.522 1.00 0.00 C ATOM 491 C THR A 34 0.295 -3.952 1.702 1.00 0.00 C ATOM 492 O THR A 34 0.262 -4.362 0.553 1.00 0.00 O ATOM 493 CB THR A 34 -1.816 -5.066 2.516 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.936 -4.916 3.382 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.952 -6.234 3.002 1.00 0.00 C ATOM 0 H THR A 34 -2.319 -2.928 1.085 1.00 0.00 H new ATOM 0 HA THR A 34 -0.726 -3.529 3.551 1.00 0.00 H new ATOM 0 HB THR A 34 -2.160 -5.269 1.502 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.753 -4.829 2.848 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.542 -7.150 2.996 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.093 -6.351 2.341 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.605 -6.033 4.015 1.00 0.00 H new ATOM 503 N CYS A 35 1.427 -3.634 2.287 1.00 0.00 N ATOM 504 CA CYS A 35 2.729 -3.767 1.556 1.00 0.00 C ATOM 505 C CYS A 35 3.438 -5.065 1.971 1.00 0.00 C ATOM 506 O CYS A 35 3.176 -5.622 3.022 1.00 0.00 O ATOM 507 CB CYS A 35 3.632 -2.570 1.884 1.00 0.00 C ATOM 508 SG CYS A 35 2.654 -1.044 1.906 1.00 0.00 S ATOM 0 H CYS A 35 1.505 -3.287 3.243 1.00 0.00 H new ATOM 0 HA CYS A 35 2.529 -3.793 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.110 -2.719 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.428 -2.491 1.144 1.00 0.00 H new ATOM 513 N TYR A 36 4.345 -5.542 1.150 1.00 0.00 N ATOM 514 CA TYR A 36 5.088 -6.800 1.482 1.00 0.00 C ATOM 515 C TYR A 36 6.602 -6.539 1.480 1.00 0.00 C ATOM 516 O TYR A 36 7.078 -5.562 0.927 1.00 0.00 O ATOM 517 CB TYR A 36 4.752 -7.905 0.463 1.00 0.00 C ATOM 518 CG TYR A 36 4.534 -7.316 -0.914 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.629 -7.038 -1.742 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.233 -7.050 -1.362 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.423 -6.496 -3.016 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.028 -6.509 -2.635 1.00 0.00 C ATOM 523 CZ TYR A 36 4.123 -6.231 -3.463 1.00 0.00 C ATOM 524 OH TYR A 36 3.923 -5.696 -4.720 1.00 0.00 O ATOM 0 H TYR A 36 4.603 -5.112 0.262 1.00 0.00 H new ATOM 0 HA TYR A 36 4.783 -7.128 2.476 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.563 -8.633 0.428 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.857 -8.440 0.781 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.632 -7.242 -1.398 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.388 -7.263 -0.724 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.267 -6.282 -3.655 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.025 -6.305 -2.980 1.00 0.00 H new ATOM 0 HH TYR A 36 2.963 -5.574 -4.875 1.00 0.00 H new ATOM 534 N ARG A 37 7.358 -7.413 2.103 1.00 0.00 N ATOM 535 CA ARG A 37 8.847 -7.243 2.157 1.00 0.00 C ATOM 536 C ARG A 37 9.449 -7.419 0.759 1.00 0.00 C ATOM 537 O ARG A 37 8.862 -8.036 -0.112 1.00 0.00 O ATOM 538 CB ARG A 37 9.448 -8.296 3.096 1.00 0.00 C ATOM 539 CG ARG A 37 9.061 -7.984 4.543 1.00 0.00 C ATOM 540 CD ARG A 37 9.114 -9.270 5.370 1.00 0.00 C ATOM 541 NE ARG A 37 8.523 -9.020 6.716 1.00 0.00 N ATOM 542 CZ ARG A 37 7.426 -9.634 7.073 1.00 0.00 C ATOM 543 NH1 ARG A 37 6.263 -9.119 6.766 1.00 0.00 N ATOM 544 NH2 ARG A 37 7.492 -10.760 7.737 1.00 0.00 N ATOM 0 H ARG A 37 7.005 -8.243 2.580 1.00 0.00 H new ATOM 0 HA ARG A 37 9.075 -6.242 2.525 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.090 -9.288 2.820 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.533 -8.309 2.995 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.740 -7.241 4.961 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.059 -7.556 4.579 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.567 -10.064 4.862 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.145 -9.608 5.471 1.00 0.00 H new ATOM 0 HE ARG A 37 8.975 -8.369 7.358 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.214 -8.241 6.249 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.405 -9.596 7.043 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.400 -11.159 7.976 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.635 -11.239 8.015 1.00 0.00 H new ATOM 558 N CYS A 38 10.626 -6.883 0.546 1.00 0.00 N ATOM 559 CA CYS A 38 11.291 -7.015 -0.786 1.00 0.00 C ATOM 560 C CYS A 38 12.304 -8.163 -0.744 1.00 0.00 C ATOM 561 O CYS A 38 13.196 -8.185 0.087 1.00 0.00 O ATOM 562 CB CYS A 38 12.013 -5.712 -1.137 1.00 0.00 C ATOM 563 SG CYS A 38 12.192 -5.599 -2.934 1.00 0.00 S ATOM 0 H CYS A 38 11.156 -6.358 1.241 1.00 0.00 H new ATOM 0 HA CYS A 38 10.535 -7.224 -1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.451 -4.857 -0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.992 -5.684 -0.659 1.00 0.00 H new