USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 260 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 LYS NZ :NH3+ 137:sc= 0.353 (180deg=-0.00828) USER MOD Set 1.2: A 34 TYR OH : rot 111:sc= -0.822 USER MOD Single : A 4 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0986) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= -0.106 (180deg=-0.505) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.028 X(o=-0.028,f=0) USER MOD Single : A 19 THR OG1 : rot 6:sc= 0.777 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0321 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 45:sc= 0.933 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.596 0.601 -3.175 1.00 62.10 N ATOM 9 CA ASP A 2 -0.233 0.131 -4.280 1.00 71.35 C ATOM 10 C ASP A 2 0.620 -0.175 -5.507 1.00 35.32 C ATOM 11 O ASP A 2 1.599 0.518 -5.783 1.00 65.54 O ATOM 12 CB ASP A 2 -1.294 1.176 -4.629 1.00 63.04 C ATOM 13 CG ASP A 2 -2.228 1.463 -3.469 1.00 61.13 C ATOM 14 OD1 ASP A 2 -2.988 2.450 -3.550 1.00 34.22 O ATOM 15 OD2 ASP A 2 -2.199 0.699 -2.482 1.00 0.23 O1- ATOM 0 HA ASP A 2 -0.728 -0.788 -3.966 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -0.803 2.100 -4.934 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -1.876 0.828 -5.483 1.00 63.04 H new ATOM 20 N ILE A 3 0.243 -1.218 -6.239 1.00 65.02 N ATOM 21 CA ILE A 3 0.973 -1.615 -7.436 1.00 62.21 C ATOM 22 C ILE A 3 0.557 -0.774 -8.638 1.00 1.00 C ATOM 23 O ILE A 3 -0.624 -0.702 -8.981 1.00 25.10 O ATOM 24 CB ILE A 3 0.750 -3.104 -7.763 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.184 -3.979 -6.584 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.509 -3.489 -9.023 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.090 -4.204 -5.563 1.00 33.10 C ATOM 0 H ILE A 3 -0.564 -1.803 -6.024 1.00 65.02 H new ATOM 0 HA ILE A 3 2.031 -1.451 -7.230 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.313 -3.266 -7.939 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.520 -4.944 -6.963 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.039 -3.514 -6.092 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.341 -4.544 -9.241 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.156 -2.885 -9.859 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.574 -3.314 -8.874 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.469 -4.832 -4.757 1.00 33.10 H new ATOM 0 HD12 ILE A 3 -0.231 -3.245 -5.156 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.757 -4.697 -6.040 1.00 33.10 H new ATOM 39 N LYS A 4 1.535 -0.141 -9.275 1.00 42.23 N ATOM 40 CA LYS A 4 1.273 0.693 -10.442 1.00 60.33 C ATOM 41 C LYS A 4 0.857 -0.158 -11.637 1.00 34.13 C ATOM 42 O LYS A 4 1.436 -1.215 -11.892 1.00 0.02 O ATOM 43 CB LYS A 4 2.515 1.515 -10.795 1.00 0.52 C ATOM 44 CG LYS A 4 2.345 2.370 -12.039 1.00 53.23 C ATOM 45 CD LYS A 4 3.459 3.396 -12.169 1.00 21.10 C ATOM 46 CE LYS A 4 4.802 2.730 -12.420 1.00 14.23 C ATOM 47 NZ LYS A 4 4.873 2.118 -13.775 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.517 -0.189 -9.003 1.00 42.23 H new ATOM 0 HA LYS A 4 0.454 1.369 -10.198 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.765 2.160 -9.953 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.358 0.840 -10.941 1.00 0.52 H new ATOM 0 HG2 LYS A 4 2.333 1.731 -12.922 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.382 2.880 -12.002 1.00 53.23 H new ATOM 0 HD2 LYS A 4 3.232 4.080 -12.987 1.00 21.10 H new ATOM 0 HD3 LYS A 4 3.512 3.994 -11.259 1.00 21.10 H new ATOM 0 HE2 LYS A 4 5.598 3.466 -12.312 1.00 14.23 H new ATOM 0 HE3 LYS A 4 4.973 1.962 -11.665 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 5.851 1.825 -13.973 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 4.248 1.288 -13.814 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 4.570 2.813 -14.486 1.00 54.30 H new ATOM 61 N CYS A 5 -0.148 0.310 -12.369 1.00 10.41 N ATOM 62 CA CYS A 5 -0.641 -0.408 -13.539 1.00 21.11 C ATOM 63 C CYS A 5 -1.589 0.467 -14.354 1.00 1.33 C ATOM 64 O CYS A 5 -1.788 1.642 -14.044 1.00 73.11 O ATOM 65 CB CYS A 5 -1.356 -1.692 -13.112 1.00 60.55 C ATOM 66 SG CYS A 5 -2.717 -1.428 -11.932 1.00 4.21 S ATOM 0 H CYS A 5 -0.637 1.183 -12.173 1.00 10.41 H new ATOM 0 HA CYS A 5 0.215 -0.666 -14.163 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.750 -2.188 -13.999 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.628 -2.369 -12.665 1.00 60.55 H new ATOM 71 N SER A 6 -2.172 -0.114 -15.398 1.00 42.24 N ATOM 72 CA SER A 6 -3.096 0.614 -16.261 1.00 61.44 C ATOM 73 C SER A 6 -4.419 -0.134 -16.390 1.00 32.03 C ATOM 74 O SER A 6 -5.490 0.434 -16.179 1.00 63.32 O ATOM 75 CB SER A 6 -2.477 0.824 -17.644 1.00 50.22 C ATOM 76 OG SER A 6 -3.059 1.939 -18.299 1.00 20.54 O ATOM 0 H SER A 6 -2.021 -1.086 -15.667 1.00 42.24 H new ATOM 0 HA SER A 6 -3.291 1.586 -15.808 1.00 61.44 H new ATOM 0 HB2 SER A 6 -1.402 0.976 -17.546 1.00 50.22 H new ATOM 0 HB3 SER A 6 -2.618 -0.072 -18.249 1.00 50.22 H new ATOM 0 HG SER A 6 -2.645 2.053 -19.180 1.00 20.54 H new ATOM 82 N GLY A 7 -4.338 -1.413 -16.742 1.00 64.14 N ATOM 83 CA GLY A 7 -5.535 -2.219 -16.895 1.00 33.31 C ATOM 84 C GLY A 7 -5.906 -2.953 -15.623 1.00 44.41 C ATOM 85 O GLY A 7 -5.254 -2.793 -14.590 1.00 64.33 O ATOM 0 H GLY A 7 -3.464 -1.906 -16.924 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.364 -1.579 -17.196 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.383 -2.942 -17.697 1.00 33.31 H new ATOM 89 N THR A 8 -6.959 -3.763 -15.694 1.00 13.31 N ATOM 90 CA THR A 8 -7.418 -4.522 -14.538 1.00 70.34 C ATOM 91 C THR A 8 -6.562 -5.764 -14.320 1.00 24.33 C ATOM 92 O THR A 8 -6.012 -5.969 -13.239 1.00 53.31 O ATOM 93 CB THR A 8 -8.891 -4.948 -14.694 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.617 -3.944 -15.412 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.536 -5.174 -13.336 1.00 22.01 C ATOM 0 H THR A 8 -7.509 -3.910 -16.540 1.00 13.31 H new ATOM 0 HA THR A 8 -7.327 -3.865 -13.673 1.00 70.34 H new ATOM 0 HB THR A 8 -8.919 -5.884 -15.251 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.552 -4.222 -15.509 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.575 -5.474 -13.472 1.00 22.01 H new ATOM 0 HG22 THR A 8 -8.999 -5.959 -12.804 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.497 -4.251 -12.757 1.00 22.01 H new ATOM 103 N ARG A 9 -6.454 -6.591 -15.355 1.00 63.03 N ATOM 104 CA ARG A 9 -5.664 -7.814 -15.277 1.00 35.22 C ATOM 105 C ARG A 9 -4.257 -7.522 -14.764 1.00 62.21 C ATOM 106 O ARG A 9 -3.724 -8.258 -13.934 1.00 12.24 O ATOM 107 CB ARG A 9 -5.588 -8.486 -16.649 1.00 50.11 C ATOM 108 CG ARG A 9 -5.030 -7.585 -17.739 1.00 54.31 C ATOM 109 CD ARG A 9 -5.581 -7.958 -19.106 1.00 31.23 C ATOM 110 NE ARG A 9 -6.835 -7.270 -19.398 1.00 53.25 N ATOM 111 CZ ARG A 9 -6.911 -5.981 -19.713 1.00 74.41 C ATOM 112 NH1 ARG A 9 -5.809 -5.246 -19.777 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -8.090 -5.426 -19.964 1.00 42.11 N ATOM 0 H ARG A 9 -6.904 -6.436 -16.257 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.155 -8.489 -14.576 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -4.966 -9.378 -16.573 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -6.586 -8.816 -16.938 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -5.277 -6.547 -17.517 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -3.943 -7.658 -17.752 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -4.846 -7.712 -19.872 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -5.740 -9.035 -19.151 1.00 31.23 H new ATOM 0 HE ARG A 9 -7.701 -7.808 -19.358 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -4.901 -5.670 -19.584 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -5.869 -4.257 -20.019 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -8.939 -5.989 -19.915 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -8.147 -4.437 -20.206 1.00 42.11 H new ATOM 127 N GLN A 10 -3.664 -6.442 -15.264 1.00 2.21 N ATOM 128 CA GLN A 10 -2.318 -6.055 -14.856 1.00 65.23 C ATOM 129 C GLN A 10 -2.208 -5.988 -13.336 1.00 0.55 C ATOM 130 O GLN A 10 -1.140 -6.223 -12.770 1.00 51.15 O ATOM 131 CB GLN A 10 -1.948 -4.700 -15.466 1.00 4.11 C ATOM 132 CG GLN A 10 -1.536 -4.784 -16.927 1.00 74.01 C ATOM 133 CD GLN A 10 -0.052 -5.043 -17.100 1.00 42.22 C ATOM 134 OE1 GLN A 10 0.585 -5.661 -16.246 1.00 13.10 O ATOM 135 NE2 GLN A 10 0.506 -4.571 -18.208 1.00 2.11 N ATOM 0 H GLN A 10 -4.093 -5.821 -15.950 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.623 -6.812 -15.219 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.799 -4.025 -15.375 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -1.132 -4.263 -14.891 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -2.099 -5.580 -17.414 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -1.800 -3.853 -17.429 1.00 74.01 H new ATOM 0 HE21 GLN A 10 -0.060 -4.065 -18.888 1.00 2.11 H new ATOM 0 HE22 GLN A 10 1.501 -4.715 -18.379 1.00 2.11 H new ATOM 144 N CYS A 11 -3.318 -5.666 -12.681 1.00 12.13 N ATOM 145 CA CYS A 11 -3.348 -5.567 -11.227 1.00 65.14 C ATOM 146 C CYS A 11 -3.540 -6.941 -10.592 1.00 41.34 C ATOM 147 O CYS A 11 -2.939 -7.251 -9.564 1.00 2.11 O ATOM 148 CB CYS A 11 -4.467 -4.625 -10.780 1.00 10.03 C ATOM 149 SG CYS A 11 -4.683 -4.528 -8.974 1.00 1.12 S ATOM 0 H CYS A 11 -4.210 -5.469 -13.135 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.391 -5.164 -10.896 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.261 -3.626 -11.164 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.404 -4.953 -11.230 1.00 10.03 H new ATOM 154 N TRP A 12 -4.383 -7.760 -11.212 1.00 72.32 N ATOM 155 CA TRP A 12 -4.656 -9.100 -10.708 1.00 3.31 C ATOM 156 C TRP A 12 -3.363 -9.887 -10.526 1.00 33.15 C ATOM 157 O TRP A 12 -3.206 -10.625 -9.554 1.00 61.15 O ATOM 158 CB TRP A 12 -5.591 -9.846 -11.662 1.00 71.44 C ATOM 159 CG TRP A 12 -6.930 -9.191 -11.815 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.388 -8.095 -11.140 1.00 73.05 C ATOM 161 CD2 TRP A 12 -7.985 -9.592 -12.696 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.664 -7.791 -11.549 1.00 4.11 N ATOM 163 CE2 TRP A 12 -9.053 -8.693 -12.504 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.130 -10.620 -13.631 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.247 -8.795 -13.211 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.317 -10.720 -14.332 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.362 -9.812 -14.120 1.00 44.03 C ATOM 0 H TRP A 12 -4.889 -7.519 -12.064 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.141 -9.004 -9.737 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.117 -9.919 -12.641 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.732 -10.864 -11.299 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.829 -7.548 -10.395 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.230 -7.018 -11.198 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.329 -11.324 -13.803 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -11.054 -8.097 -13.048 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.441 -11.512 -15.056 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.277 -9.916 -14.685 1.00 44.03 H new ATOM 178 N GLY A 13 -2.437 -9.723 -11.466 1.00 71.22 N ATOM 179 CA GLY A 13 -1.169 -10.424 -11.389 1.00 42.02 C ATOM 180 C GLY A 13 -0.499 -10.265 -10.039 1.00 40.21 C ATOM 181 O GLY A 13 -0.367 -11.218 -9.271 1.00 54.21 O ATOM 0 H GLY A 13 -2.543 -9.117 -12.280 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.331 -11.483 -11.588 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.503 -10.051 -12.167 1.00 42.02 H new ATOM 185 N PRO A 14 -0.059 -9.035 -9.734 1.00 4.43 N ATOM 186 CA PRO A 14 0.610 -8.724 -8.467 1.00 22.31 C ATOM 187 C PRO A 14 -0.343 -8.786 -7.279 1.00 31.34 C ATOM 188 O PRO A 14 0.072 -9.046 -6.150 1.00 32.04 O ATOM 189 CB PRO A 14 1.116 -7.295 -8.674 1.00 13.02 C ATOM 190 CG PRO A 14 0.203 -6.714 -9.698 1.00 33.44 C ATOM 191 CD PRO A 14 -0.182 -7.851 -10.602 1.00 22.03 C ATOM 0 HA PRO A 14 1.399 -9.440 -8.236 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.083 -6.725 -7.745 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.151 -7.287 -9.016 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.677 -6.272 -9.230 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.699 -5.921 -10.258 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.197 -7.736 -10.983 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.477 -7.917 -11.467 1.00 22.03 H new ATOM 199 N CYS A 15 -1.624 -8.543 -7.540 1.00 62.23 N ATOM 200 CA CYS A 15 -2.636 -8.571 -6.491 1.00 3.44 C ATOM 201 C CYS A 15 -2.794 -9.979 -5.923 1.00 30.12 C ATOM 202 O CYS A 15 -3.040 -10.154 -4.730 1.00 73.25 O ATOM 203 CB CYS A 15 -3.978 -8.076 -7.037 1.00 74.34 C ATOM 204 SG CYS A 15 -5.293 -7.962 -5.782 1.00 62.22 S ATOM 0 H CYS A 15 -1.985 -8.325 -8.469 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.310 -7.910 -5.688 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.835 -7.094 -7.488 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.305 -8.747 -7.831 1.00 74.34 H new ATOM 209 N LYS A 16 -2.649 -10.978 -6.786 1.00 64.42 N ATOM 210 CA LYS A 16 -2.773 -12.371 -6.373 1.00 3.12 C ATOM 211 C LYS A 16 -1.660 -12.750 -5.400 1.00 25.42 C ATOM 212 O LYS A 16 -1.896 -13.446 -4.412 1.00 50.24 O ATOM 213 CB LYS A 16 -2.734 -13.293 -7.593 1.00 71.40 C ATOM 214 CG LYS A 16 -3.690 -14.468 -7.498 1.00 31.03 C ATOM 215 CD LYS A 16 -3.159 -15.545 -6.565 1.00 10.24 C ATOM 216 CE LYS A 16 -1.909 -16.204 -7.128 1.00 12.14 C ATOM 217 NZ LYS A 16 -2.125 -16.709 -8.512 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.445 -10.849 -7.777 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.731 -12.490 -5.867 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -2.972 -12.713 -8.484 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.719 -13.670 -7.720 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.660 -14.121 -7.141 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.848 -14.891 -8.490 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -2.934 -15.107 -5.593 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -3.928 -16.300 -6.404 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -1.088 -15.487 -7.127 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -1.611 -17.030 -6.482 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -1.386 -17.402 -8.748 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -3.059 -17.163 -8.574 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.081 -15.915 -9.182 1.00 44.01 H new ATOM 231 N LYS A 17 -0.447 -12.288 -5.685 1.00 20.43 N ATOM 232 CA LYS A 17 0.702 -12.577 -4.835 1.00 52.42 C ATOM 233 C LYS A 17 0.438 -12.137 -3.398 1.00 3.52 C ATOM 234 O LYS A 17 0.607 -12.916 -2.461 1.00 41.22 O ATOM 235 CB LYS A 17 1.950 -11.873 -5.374 1.00 61.20 C ATOM 236 CG LYS A 17 3.249 -12.428 -4.816 1.00 31.15 C ATOM 237 CD LYS A 17 3.535 -13.822 -5.349 1.00 5.45 C ATOM 238 CE LYS A 17 4.969 -14.243 -5.067 1.00 32.53 C ATOM 239 NZ LYS A 17 5.324 -15.508 -5.768 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.234 -11.711 -6.499 1.00 20.43 H new ATOM 0 HA LYS A 17 0.868 -13.654 -4.843 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.965 -11.959 -6.461 1.00 61.20 H new ATOM 0 HB3 LYS A 17 1.888 -10.810 -5.139 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.072 -11.762 -5.076 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.195 -12.458 -3.728 1.00 31.15 H new ATOM 0 HD2 LYS A 17 2.849 -14.535 -4.892 1.00 5.45 H new ATOM 0 HD3 LYS A 17 3.352 -13.847 -6.423 1.00 5.45 H new ATOM 0 HE2 LYS A 17 5.648 -13.451 -5.381 1.00 32.53 H new ATOM 0 HE3 LYS A 17 5.105 -14.372 -3.993 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 6.309 -15.761 -5.550 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 4.692 -16.270 -5.450 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 5.219 -15.377 -6.794 1.00 63.43 H new ATOM 253 N GLN A 18 0.024 -10.885 -3.233 1.00 3.42 N ATOM 254 CA GLN A 18 -0.262 -10.344 -1.910 1.00 74.11 C ATOM 255 C GLN A 18 -1.557 -10.924 -1.353 1.00 31.40 C ATOM 256 O GLN A 18 -1.622 -11.327 -0.191 1.00 41.21 O ATOM 257 CB GLN A 18 -0.358 -8.818 -1.970 1.00 50.14 C ATOM 258 CG GLN A 18 0.991 -8.120 -1.894 1.00 1.24 C ATOM 259 CD GLN A 18 1.384 -7.763 -0.474 1.00 33.51 C ATOM 260 OE1 GLN A 18 1.190 -6.631 -0.030 1.00 40.45 O ATOM 261 NE2 GLN A 18 1.939 -8.730 0.248 1.00 65.50 N ATOM 0 H GLN A 18 -0.121 -10.227 -3.999 1.00 3.42 H new ATOM 0 HA GLN A 18 0.556 -10.624 -1.246 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.855 -8.530 -2.896 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -0.985 -8.469 -1.150 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.755 -8.766 -2.327 1.00 1.24 H new ATOM 0 HG3 GLN A 18 0.961 -7.213 -2.498 1.00 1.24 H new ATOM 0 HE21 GLN A 18 2.081 -9.654 -0.160 1.00 65.50 H new ATOM 0 HE22 GLN A 18 2.223 -8.549 1.211 1.00 65.50 H new ATOM 270 N THR A 19 -2.590 -10.965 -2.190 1.00 31.11 N ATOM 271 CA THR A 19 -3.884 -11.495 -1.781 1.00 55.23 C ATOM 272 C THR A 19 -4.487 -12.375 -2.870 1.00 11.43 C ATOM 273 O THR A 19 -4.734 -11.919 -3.987 1.00 51.24 O ATOM 274 CB THR A 19 -4.875 -10.364 -1.444 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.317 -9.726 -2.648 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.229 -9.336 -0.528 1.00 74.11 C ATOM 0 H THR A 19 -2.555 -10.637 -3.155 1.00 31.11 H new ATOM 0 HA THR A 19 -3.711 -12.094 -0.887 1.00 55.23 H new ATOM 0 HB THR A 19 -5.731 -10.801 -0.929 1.00 50.44 H new ATOM 0 HG1 THR A 19 -4.962 -10.209 -3.423 1.00 72.12 H new ATOM 0 HG21 THR A 19 -4.947 -8.547 -0.303 1.00 74.11 H new ATOM 0 HG22 THR A 19 -3.918 -9.819 0.399 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.358 -8.905 -1.022 1.00 74.11 H new ATOM 284 N THR A 20 -4.723 -13.641 -2.539 1.00 61.13 N ATOM 285 CA THR A 20 -5.296 -14.586 -3.489 1.00 1.13 C ATOM 286 C THR A 20 -6.459 -13.961 -4.252 1.00 5.33 C ATOM 287 O THR A 20 -6.665 -14.245 -5.432 1.00 5.34 O ATOM 288 CB THR A 20 -5.789 -15.864 -2.784 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.907 -15.560 -1.943 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.677 -16.484 -1.952 1.00 3.31 C ATOM 0 H THR A 20 -4.526 -14.035 -1.619 1.00 61.13 H new ATOM 0 HA THR A 20 -4.503 -14.849 -4.189 1.00 1.13 H new ATOM 0 HB THR A 20 -6.094 -16.580 -3.548 1.00 61.25 H new ATOM 0 HG1 THR A 20 -7.215 -16.378 -1.500 1.00 10.11 H new ATOM 0 HG21 THR A 20 -5.047 -17.385 -1.463 1.00 3.31 H new ATOM 0 HG22 THR A 20 -3.838 -16.741 -2.599 1.00 3.31 H new ATOM 0 HG23 THR A 20 -4.347 -15.771 -1.196 1.00 3.31 H new ATOM 298 N CYS A 21 -7.216 -13.107 -3.571 1.00 64.14 N ATOM 299 CA CYS A 21 -8.359 -12.441 -4.184 1.00 5.11 C ATOM 300 C CYS A 21 -7.899 -11.405 -5.207 1.00 40.40 C ATOM 301 O CYS A 21 -7.559 -10.275 -4.854 1.00 21.12 O ATOM 302 CB CYS A 21 -9.220 -11.769 -3.113 1.00 1.52 C ATOM 303 SG CYS A 21 -10.340 -12.908 -2.238 1.00 50.33 S ATOM 0 H CYS A 21 -7.058 -12.860 -2.594 1.00 64.14 H new ATOM 0 HA CYS A 21 -8.955 -13.195 -4.698 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.566 -11.288 -2.385 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.812 -10.981 -3.579 1.00 1.52 H new ATOM 308 N THR A 22 -7.893 -11.798 -6.478 1.00 14.00 N ATOM 309 CA THR A 22 -7.476 -10.905 -7.551 1.00 51.41 C ATOM 310 C THR A 22 -8.454 -9.746 -7.714 1.00 53.53 C ATOM 311 O THR A 22 -8.097 -8.690 -8.235 1.00 3.31 O ATOM 312 CB THR A 22 -7.359 -11.655 -8.892 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.402 -12.630 -9.000 1.00 3.21 O ATOM 314 CG2 THR A 22 -6.005 -12.338 -9.013 1.00 14.31 C ATOM 0 H THR A 22 -8.172 -12.729 -6.788 1.00 14.00 H new ATOM 0 HA THR A 22 -6.497 -10.514 -7.274 1.00 51.41 H new ATOM 0 HB THR A 22 -7.456 -10.929 -9.699 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.322 -13.101 -9.856 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.945 -12.861 -9.967 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.214 -11.590 -8.959 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.884 -13.053 -8.199 1.00 14.31 H new ATOM 322 N ASN A 23 -9.687 -9.951 -7.264 1.00 53.41 N ATOM 323 CA ASN A 23 -10.716 -8.922 -7.360 1.00 34.21 C ATOM 324 C ASN A 23 -10.189 -7.577 -6.867 1.00 20.55 C ATOM 325 O ASN A 23 -10.040 -7.362 -5.665 1.00 5.23 O ATOM 326 CB ASN A 23 -11.949 -9.327 -6.550 1.00 61.22 C ATOM 327 CG ASN A 23 -13.219 -8.675 -7.064 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.670 -8.961 -8.174 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.801 -7.796 -6.258 1.00 73.14 N ATOM 0 H ASN A 23 -9.998 -10.820 -6.829 1.00 53.41 H new ATOM 0 HA ASN A 23 -10.996 -8.820 -8.409 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.062 -10.411 -6.582 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.800 -9.053 -5.506 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.658 -7.326 -6.550 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.391 -7.590 -5.347 1.00 73.14 H new ATOM 336 N SER A 24 -9.910 -6.677 -7.804 1.00 54.05 N ATOM 337 CA SER A 24 -9.397 -5.355 -7.466 1.00 34.31 C ATOM 338 C SER A 24 -9.784 -4.333 -8.530 1.00 44.51 C ATOM 339 O SER A 24 -10.364 -4.681 -9.560 1.00 53.52 O ATOM 340 CB SER A 24 -7.875 -5.400 -7.314 1.00 75.00 C ATOM 341 OG SER A 24 -7.372 -4.155 -6.859 1.00 22.34 O ATOM 0 H SER A 24 -10.031 -6.839 -8.804 1.00 54.05 H new ATOM 0 HA SER A 24 -9.841 -5.051 -6.518 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.599 -6.186 -6.611 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.418 -5.653 -8.271 1.00 75.00 H new ATOM 0 HG SER A 24 -7.932 -3.824 -6.125 1.00 22.34 H new ATOM 347 N LYS A 25 -9.457 -3.071 -8.276 1.00 3.11 N ATOM 348 CA LYS A 25 -9.768 -1.997 -9.211 1.00 42.00 C ATOM 349 C LYS A 25 -8.567 -1.075 -9.400 1.00 25.42 C ATOM 350 O LYS A 25 -8.105 -0.438 -8.453 1.00 61.41 O ATOM 351 CB LYS A 25 -10.970 -1.190 -8.713 1.00 42.44 C ATOM 352 CG LYS A 25 -12.302 -1.697 -9.236 1.00 20.30 C ATOM 353 CD LYS A 25 -13.242 -0.552 -9.571 1.00 61.22 C ATOM 354 CE LYS A 25 -13.980 -0.057 -8.336 1.00 34.25 C ATOM 355 NZ LYS A 25 -13.234 1.030 -7.643 1.00 70.51 N1+ ATOM 0 H LYS A 25 -8.976 -2.767 -7.429 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.014 -2.447 -10.173 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -10.985 -1.212 -7.623 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.846 -0.148 -9.009 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.137 -2.305 -10.125 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -12.765 -2.342 -8.490 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -12.675 0.269 -10.011 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -13.963 -0.879 -10.320 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -14.967 0.306 -8.624 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -14.134 -0.888 -7.648 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -13.896 1.780 -7.361 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -12.766 0.645 -6.798 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -12.518 1.424 -8.286 1.00 70.51 H new ATOM 369 N CYS A 26 -8.066 -1.007 -10.629 1.00 32.25 N ATOM 370 CA CYS A 26 -6.920 -0.163 -10.943 1.00 41.13 C ATOM 371 C CYS A 26 -7.368 1.253 -11.296 1.00 2.13 C ATOM 372 O CYS A 26 -7.812 1.513 -12.413 1.00 2.40 O ATOM 373 CB CYS A 26 -6.122 -0.762 -12.103 1.00 14.14 C ATOM 374 SG CYS A 26 -4.357 -0.311 -12.102 1.00 22.13 S ATOM 0 H CYS A 26 -8.437 -1.527 -11.424 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.283 -0.114 -10.060 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.209 -1.848 -12.067 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.568 -0.438 -13.043 1.00 14.14 H new ATOM 379 N MET A 27 -7.245 2.162 -10.334 1.00 14.44 N ATOM 380 CA MET A 27 -7.635 3.552 -10.545 1.00 2.23 C ATOM 381 C MET A 27 -6.477 4.494 -10.232 1.00 31.21 C ATOM 382 O MET A 27 -5.741 4.289 -9.268 1.00 4.41 O ATOM 383 CB MET A 27 -8.843 3.902 -9.673 1.00 42.02 C ATOM 384 CG MET A 27 -8.537 3.911 -8.185 1.00 64.14 C ATOM 385 SD MET A 27 -9.966 4.365 -7.184 1.00 13.43 S ATOM 386 CE MET A 27 -9.891 3.118 -5.900 1.00 12.31 C ATOM 0 H MET A 27 -6.879 1.962 -9.403 1.00 14.44 H new ATOM 0 HA MET A 27 -7.906 3.673 -11.594 1.00 2.23 H new ATOM 0 HB2 MET A 27 -9.219 4.883 -9.964 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.641 3.185 -9.867 1.00 42.02 H new ATOM 0 HG2 MET A 27 -8.187 2.924 -7.884 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.724 4.611 -7.989 1.00 64.14 H new ATOM 0 HE1 MET A 27 -10.714 3.266 -5.200 1.00 12.31 H new ATOM 0 HE2 MET A 27 -9.971 2.128 -6.349 1.00 12.31 H new ATOM 0 HE3 MET A 27 -8.943 3.200 -5.368 1.00 12.31 H new ATOM 396 N ASN A 28 -6.323 5.528 -11.052 1.00 52.54 N ATOM 397 CA ASN A 28 -5.254 6.502 -10.863 1.00 2.02 C ATOM 398 C ASN A 28 -3.887 5.829 -10.930 1.00 30.13 C ATOM 399 O ASN A 28 -2.961 6.210 -10.215 1.00 54.41 O ATOM 400 CB ASN A 28 -5.419 7.216 -9.519 1.00 14.20 C ATOM 401 CG ASN A 28 -6.835 7.710 -9.296 1.00 24.05 C ATOM 402 OD1 ASN A 28 -7.386 8.440 -10.120 1.00 41.04 O ATOM 403 ND2 ASN A 28 -7.430 7.315 -8.177 1.00 74.35 N ATOM 0 H ASN A 28 -6.925 5.713 -11.854 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.317 7.235 -11.667 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -5.144 6.536 -8.713 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.731 8.060 -9.473 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -8.382 7.617 -7.972 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -6.935 6.710 -7.522 1.00 74.35 H new ATOM 410 N GLY A 29 -3.768 4.826 -11.795 1.00 74.33 N ATOM 411 CA GLY A 29 -2.512 4.116 -11.940 1.00 71.42 C ATOM 412 C GLY A 29 -2.077 3.438 -10.655 1.00 42.04 C ATOM 413 O GLY A 29 -0.887 3.216 -10.434 1.00 24.02 O ATOM 0 H GLY A 29 -4.520 4.493 -12.398 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.610 3.368 -12.727 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.738 4.814 -12.259 1.00 71.42 H new ATOM 417 N LYS A 30 -3.044 3.109 -9.806 1.00 63.53 N ATOM 418 CA LYS A 30 -2.756 2.453 -8.536 1.00 43.44 C ATOM 419 C LYS A 30 -3.606 1.196 -8.369 1.00 71.13 C ATOM 420 O LYS A 30 -4.758 1.152 -8.800 1.00 11.40 O ATOM 421 CB LYS A 30 -3.012 3.413 -7.372 1.00 33.24 C ATOM 422 CG LYS A 30 -2.421 4.796 -7.584 1.00 74.01 C ATOM 423 CD LYS A 30 -2.010 5.434 -6.268 1.00 25.24 C ATOM 424 CE LYS A 30 -3.211 6.003 -5.526 1.00 11.40 C ATOM 425 NZ LYS A 30 -2.825 6.586 -4.211 1.00 10.43 N1+ ATOM 0 H LYS A 30 -4.034 3.286 -9.974 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.705 2.164 -8.535 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.087 3.506 -7.218 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.595 2.985 -6.460 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.555 4.726 -8.242 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.151 5.432 -8.085 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -1.512 4.693 -5.643 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -1.288 6.228 -6.457 1.00 25.24 H new ATOM 0 HE2 LYS A 30 -3.686 6.770 -6.138 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -3.949 5.216 -5.372 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 -3.670 6.963 -3.737 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 -2.395 5.849 -3.617 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -2.140 7.354 -4.360 1.00 10.43 H new ATOM 439 N CYS A 31 -3.030 0.179 -7.738 1.00 43.43 N ATOM 440 CA CYS A 31 -3.734 -1.078 -7.511 1.00 4.11 C ATOM 441 C CYS A 31 -4.154 -1.211 -6.051 1.00 40.43 C ATOM 442 O CYS A 31 -3.314 -1.267 -5.153 1.00 21.25 O ATOM 443 CB CYS A 31 -2.848 -2.261 -7.908 1.00 55.25 C ATOM 444 SG CYS A 31 -3.548 -3.889 -7.483 1.00 65.24 S ATOM 0 H CYS A 31 -2.077 0.200 -7.374 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.631 -1.080 -8.130 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.670 -2.223 -8.983 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.879 -2.155 -7.420 1.00 55.25 H new ATOM 449 N LYS A 32 -5.462 -1.260 -5.821 1.00 74.21 N ATOM 450 CA LYS A 32 -5.997 -1.387 -4.470 1.00 53.14 C ATOM 451 C LYS A 32 -6.703 -2.727 -4.289 1.00 52.43 C ATOM 452 O LYS A 32 -7.870 -2.880 -4.655 1.00 3.45 O ATOM 453 CB LYS A 32 -6.968 -0.242 -4.173 1.00 62.41 C ATOM 454 CG LYS A 32 -7.191 -0.003 -2.690 1.00 24.11 C ATOM 455 CD LYS A 32 -8.102 -1.058 -2.086 1.00 63.34 C ATOM 456 CE LYS A 32 -8.822 -0.532 -0.854 1.00 71.20 C ATOM 457 NZ LYS A 32 -9.094 -1.614 0.134 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.171 -1.214 -6.553 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.163 -1.338 -3.770 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.587 0.673 -4.627 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.926 -0.457 -4.646 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -6.232 -0.009 -2.171 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -7.628 0.985 -2.541 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -8.834 -1.377 -2.828 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -7.516 -1.937 -1.819 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -8.219 0.245 -0.385 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -9.762 -0.068 -1.153 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -9.586 -1.215 0.959 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -9.691 -2.343 -0.306 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -8.195 -2.040 0.439 1.00 24.04 H new ATOM 471 N CYS A 33 -5.992 -3.694 -3.720 1.00 32.12 N ATOM 472 CA CYS A 33 -6.551 -5.020 -3.488 1.00 63.03 C ATOM 473 C CYS A 33 -7.740 -4.951 -2.536 1.00 61.42 C ATOM 474 O CYS A 33 -7.684 -4.281 -1.504 1.00 15.41 O ATOM 475 CB CYS A 33 -5.481 -5.955 -2.920 1.00 75.43 C ATOM 476 SG CYS A 33 -4.541 -6.868 -4.186 1.00 63.24 S ATOM 0 H CYS A 33 -5.026 -3.584 -3.411 1.00 32.12 H new ATOM 0 HA CYS A 33 -6.897 -5.413 -4.444 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -4.785 -5.370 -2.318 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -5.958 -6.671 -2.251 1.00 75.43 H new ATOM 481 N TYR A 34 -8.814 -5.648 -2.889 1.00 11.34 N ATOM 482 CA TYR A 34 -10.019 -5.665 -2.066 1.00 13.21 C ATOM 483 C TYR A 34 -9.952 -6.777 -1.025 1.00 65.13 C ATOM 484 O TYR A 34 -10.433 -6.623 0.096 1.00 3.32 O ATOM 485 CB TYR A 34 -11.259 -5.845 -2.944 1.00 53.31 C ATOM 486 CG TYR A 34 -11.617 -4.615 -3.747 1.00 31.41 C ATOM 487 CD1 TYR A 34 -11.971 -4.713 -5.086 1.00 74.15 C ATOM 488 CD2 TYR A 34 -11.601 -3.353 -3.165 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.298 -3.592 -5.824 1.00 23.02 C ATOM 490 CE2 TYR A 34 -11.928 -2.226 -3.894 1.00 71.21 C ATOM 491 CZ TYR A 34 -12.275 -2.350 -5.223 1.00 70.55 C ATOM 492 OH TYR A 34 -12.602 -1.231 -5.953 1.00 44.45 O ATOM 0 H TYR A 34 -8.876 -6.209 -3.739 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.087 -4.710 -1.546 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.092 -6.678 -3.627 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.105 -6.115 -2.312 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -11.991 -5.684 -5.559 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -11.328 -3.252 -2.125 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.570 -3.687 -6.865 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -11.912 -1.253 -3.426 1.00 71.21 H new ATOM 0 HH TYR A 34 -13.456 -0.870 -5.634 1.00 44.45 H new ATOM 502 N GLY A 35 -9.352 -7.900 -1.406 1.00 60.11 N ATOM 503 CA GLY A 35 -9.233 -9.024 -0.495 1.00 31.44 C ATOM 504 C GLY A 35 -10.526 -9.802 -0.362 1.00 22.31 C ATOM 505 O GLY A 35 -11.538 -9.447 -0.967 1.00 24.14 O ATOM 0 H GLY A 35 -8.946 -8.052 -2.329 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.446 -9.691 -0.847 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -8.928 -8.661 0.487 1.00 31.44 H new ATOM 509 N CYS A 36 -10.494 -10.867 0.432 1.00 75.53 N ATOM 510 CA CYS A 36 -11.673 -11.700 0.642 1.00 65.11 C ATOM 511 C CYS A 36 -12.480 -11.207 1.839 1.00 41.33 C ATOM 512 O CYS A 36 -11.987 -11.178 2.966 1.00 10.24 O ATOM 513 CB CYS A 36 -11.261 -13.158 0.857 1.00 42.43 C ATOM 514 SG CYS A 36 -10.190 -13.829 -0.455 1.00 34.34 S ATOM 0 H CYS A 36 -9.665 -11.174 0.941 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.298 -11.633 -0.248 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.743 -13.241 1.812 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -12.159 -13.772 0.927 1.00 42.43 H new ATOM 519 N VAL A 37 -13.727 -10.819 1.586 1.00 53.23 N ATOM 520 CA VAL A 37 -14.605 -10.328 2.641 1.00 44.41 C ATOM 521 C VAL A 37 -15.651 -11.372 3.015 1.00 14.31 C ATOM 522 O VAL A 37 -15.969 -11.553 4.190 1.00 1.24 O ATOM 523 CB VAL A 37 -15.318 -9.030 2.219 1.00 11.13 C ATOM 524 CG1 VAL A 37 -14.320 -7.889 2.095 1.00 21.55 C ATOM 525 CG2 VAL A 37 -16.070 -9.236 0.913 1.00 35.32 C ATOM 0 H VAL A 37 -14.151 -10.836 0.659 1.00 53.23 H new ATOM 0 HA VAL A 37 -13.976 -10.122 3.507 1.00 44.41 H new ATOM 0 HB VAL A 37 -16.041 -8.766 2.990 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -14.842 -6.980 1.796 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -13.831 -7.727 3.056 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -13.571 -8.141 1.344 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -16.568 -8.309 0.630 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -15.368 -9.525 0.131 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -16.814 -10.023 1.041 1.00 35.32 H new