USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 262 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 SER OG : rot 110:sc= -0.933 USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= -1.26 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0034) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc=-0.000294 X(o=-0.00029,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 4.631 8.144 3.752 1.00 0.00 N ATOM 19 CA CYS A 2 4.227 6.892 3.044 1.00 0.00 C ATOM 20 C CYS A 2 3.633 5.881 4.037 1.00 0.00 C ATOM 21 O CYS A 2 3.711 6.058 5.239 1.00 0.00 O ATOM 22 CB CYS A 2 5.511 6.354 2.400 1.00 0.00 C ATOM 23 SG CYS A 2 6.606 5.657 3.665 1.00 0.00 S ATOM 0 HA CYS A 2 3.456 7.074 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.264 5.590 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.023 7.156 1.868 1.00 0.00 H new ATOM 28 N LEU A 3 3.031 4.830 3.538 1.00 0.00 N ATOM 29 CA LEU A 3 2.416 3.808 4.440 1.00 0.00 C ATOM 30 C LEU A 3 3.254 2.527 4.442 1.00 0.00 C ATOM 31 O LEU A 3 3.649 2.029 3.403 1.00 0.00 O ATOM 32 CB LEU A 3 1.025 3.532 3.853 1.00 0.00 C ATOM 33 CG LEU A 3 0.202 4.826 3.813 1.00 0.00 C ATOM 34 CD1 LEU A 3 -1.078 4.589 3.010 1.00 0.00 C ATOM 35 CD2 LEU A 3 -0.163 5.248 5.240 1.00 0.00 C ATOM 0 H LEU A 3 2.939 4.635 2.541 1.00 0.00 H new ATOM 0 HA LEU A 3 2.361 4.157 5.471 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.121 3.122 2.848 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.510 2.783 4.455 1.00 0.00 H new ATOM 0 HG LEU A 3 0.789 5.614 3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.664 5.507 2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.820 4.290 1.994 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.663 3.800 3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.748 6.167 5.209 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.750 4.461 5.713 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.748 5.416 5.814 1.00 0.00 H new ATOM 47 N GLU A 4 3.524 1.989 5.606 1.00 0.00 N ATOM 48 CA GLU A 4 4.335 0.734 5.695 1.00 0.00 C ATOM 49 C GLU A 4 3.579 -0.440 5.053 1.00 0.00 C ATOM 50 O GLU A 4 2.547 -0.263 4.432 1.00 0.00 O ATOM 51 CB GLU A 4 4.537 0.493 7.195 1.00 0.00 C ATOM 52 CG GLU A 4 5.474 1.560 7.768 1.00 0.00 C ATOM 53 CD GLU A 4 6.520 0.894 8.665 1.00 0.00 C ATOM 54 OE1 GLU A 4 6.235 0.706 9.837 1.00 0.00 O ATOM 55 OE2 GLU A 4 7.589 0.582 8.164 1.00 0.00 O ATOM 0 H GLU A 4 3.216 2.366 6.502 1.00 0.00 H new ATOM 0 HA GLU A 4 5.285 0.821 5.167 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.577 0.524 7.710 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.956 -0.499 7.360 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.965 2.100 6.959 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.903 2.292 8.339 1.00 0.00 H new ATOM 62 N ILE A 5 4.088 -1.638 5.198 1.00 0.00 N ATOM 63 CA ILE A 5 3.407 -2.823 4.596 1.00 0.00 C ATOM 64 C ILE A 5 2.232 -3.262 5.479 1.00 0.00 C ATOM 65 O ILE A 5 2.264 -3.113 6.687 1.00 0.00 O ATOM 66 CB ILE A 5 4.496 -3.908 4.513 1.00 0.00 C ATOM 67 CG1 ILE A 5 4.062 -5.001 3.519 1.00 0.00 C ATOM 68 CG2 ILE A 5 4.755 -4.518 5.898 1.00 0.00 C ATOM 69 CD1 ILE A 5 3.101 -5.993 4.186 1.00 0.00 C ATOM 0 H ILE A 5 4.947 -1.846 5.708 1.00 0.00 H new ATOM 0 HA ILE A 5 2.985 -2.613 3.613 1.00 0.00 H new ATOM 0 HB ILE A 5 5.423 -3.454 4.162 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.578 -4.543 2.656 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.939 -5.531 3.148 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.528 -5.283 5.820 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.085 -3.737 6.583 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.836 -4.967 6.275 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.808 -6.756 3.465 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.597 -6.466 5.034 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.214 -5.463 4.534 1.00 0.00 H new ATOM 81 N PHE A 6 1.195 -3.796 4.874 1.00 0.00 N ATOM 82 CA PHE A 6 -0.004 -4.254 5.650 1.00 0.00 C ATOM 83 C PHE A 6 -0.671 -3.059 6.382 1.00 0.00 C ATOM 84 O PHE A 6 -1.513 -3.232 7.243 1.00 0.00 O ATOM 85 CB PHE A 6 0.554 -5.335 6.609 1.00 0.00 C ATOM 86 CG PHE A 6 -0.121 -5.287 7.958 1.00 0.00 C ATOM 87 CD1 PHE A 6 -1.346 -5.936 8.152 1.00 0.00 C ATOM 88 CD2 PHE A 6 0.479 -4.592 9.014 1.00 0.00 C ATOM 89 CE1 PHE A 6 -1.971 -5.888 9.402 1.00 0.00 C ATOM 90 CE2 PHE A 6 -0.144 -4.544 10.263 1.00 0.00 C ATOM 91 CZ PHE A 6 -1.370 -5.192 10.459 1.00 0.00 C ATOM 0 H PHE A 6 1.128 -3.935 3.866 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.798 -4.665 5.026 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.413 -6.321 6.167 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.627 -5.192 6.734 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.808 -6.473 7.337 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.425 -4.092 8.863 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.917 -6.387 9.553 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.320 -4.007 11.078 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.852 -5.155 11.425 1.00 0.00 H new ATOM 101 N LYS A 7 -0.325 -1.844 6.019 1.00 0.00 N ATOM 102 CA LYS A 7 -0.949 -0.655 6.676 1.00 0.00 C ATOM 103 C LYS A 7 -2.153 -0.174 5.861 1.00 0.00 C ATOM 104 O LYS A 7 -2.117 -0.148 4.646 1.00 0.00 O ATOM 105 CB LYS A 7 0.146 0.415 6.695 1.00 0.00 C ATOM 106 CG LYS A 7 -0.364 1.656 7.435 1.00 0.00 C ATOM 107 CD LYS A 7 0.824 2.496 7.909 1.00 0.00 C ATOM 108 CE LYS A 7 0.849 2.534 9.441 1.00 0.00 C ATOM 109 NZ LYS A 7 1.509 3.826 9.793 1.00 0.00 N ATOM 0 H LYS A 7 0.362 -1.628 5.297 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.311 -0.882 7.679 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.039 0.028 7.185 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.430 0.678 5.676 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.001 2.248 6.778 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.975 1.358 8.287 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.755 2.074 7.531 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.748 3.508 7.511 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.159 2.483 9.852 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.402 1.687 9.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.560 3.919 10.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.470 3.845 9.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.957 4.616 9.401 1.00 0.00 H new ATOM 123 N ALA A 8 -3.215 0.207 6.527 1.00 0.00 N ATOM 124 CA ALA A 8 -4.434 0.692 5.803 1.00 0.00 C ATOM 125 C ALA A 8 -4.059 1.781 4.788 1.00 0.00 C ATOM 126 O ALA A 8 -3.506 2.806 5.140 1.00 0.00 O ATOM 127 CB ALA A 8 -5.341 1.266 6.894 1.00 0.00 C ATOM 0 H ALA A 8 -3.292 0.203 7.544 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.922 -0.105 5.242 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.259 1.643 6.443 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.585 0.484 7.613 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.826 2.080 7.404 1.00 0.00 H new ATOM 133 N CYS A 9 -4.351 1.558 3.531 1.00 0.00 N ATOM 134 CA CYS A 9 -4.008 2.572 2.485 1.00 0.00 C ATOM 135 C CYS A 9 -5.225 2.869 1.596 1.00 0.00 C ATOM 136 O CYS A 9 -6.281 2.285 1.757 1.00 0.00 O ATOM 137 CB CYS A 9 -2.883 1.931 1.666 1.00 0.00 C ATOM 138 SG CYS A 9 -3.520 0.485 0.781 1.00 0.00 S ATOM 0 H CYS A 9 -4.812 0.717 3.183 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.705 3.524 2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.479 2.654 0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.065 1.636 2.323 1.00 0.00 H new ATOM 143 N ASN A 10 -5.080 3.773 0.659 1.00 0.00 N ATOM 144 CA ASN A 10 -6.219 4.116 -0.248 1.00 0.00 C ATOM 145 C ASN A 10 -5.867 3.773 -1.701 1.00 0.00 C ATOM 146 O ASN A 10 -4.729 3.913 -2.109 1.00 0.00 O ATOM 147 CB ASN A 10 -6.414 5.625 -0.089 1.00 0.00 C ATOM 148 CG ASN A 10 -7.127 5.914 1.234 1.00 0.00 C ATOM 149 OD1 ASN A 10 -8.266 5.530 1.420 1.00 0.00 O ATOM 150 ND2 ASN A 10 -6.503 6.578 2.169 1.00 0.00 N ATOM 0 H ASN A 10 -4.219 4.290 0.483 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.122 3.558 -0.000 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.449 6.131 -0.112 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.999 6.016 -0.922 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.971 6.774 3.054 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.548 6.901 2.014 1.00 0.00 H new ATOM 157 N PRO A 11 -6.863 3.338 -2.441 1.00 0.00 N ATOM 158 CA PRO A 11 -6.653 2.977 -3.867 1.00 0.00 C ATOM 159 C PRO A 11 -6.416 4.240 -4.703 1.00 0.00 C ATOM 160 O PRO A 11 -5.460 4.325 -5.450 1.00 0.00 O ATOM 161 CB PRO A 11 -7.958 2.289 -4.262 1.00 0.00 C ATOM 162 CG PRO A 11 -8.980 2.826 -3.313 1.00 0.00 C ATOM 163 CD PRO A 11 -8.261 3.148 -2.028 1.00 0.00 C ATOM 0 HA PRO A 11 -5.783 2.340 -4.028 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.224 2.511 -5.296 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.874 1.205 -4.180 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.456 3.717 -3.722 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.769 2.094 -3.141 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.664 4.046 -1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.357 2.339 -1.303 1.00 0.00 H new ATOM 171 N SER A 12 -7.271 5.226 -4.569 1.00 0.00 N ATOM 172 CA SER A 12 -7.089 6.491 -5.342 1.00 0.00 C ATOM 173 C SER A 12 -5.900 7.274 -4.774 1.00 0.00 C ATOM 174 O SER A 12 -5.112 7.840 -5.509 1.00 0.00 O ATOM 175 CB SER A 12 -8.390 7.274 -5.151 1.00 0.00 C ATOM 176 OG SER A 12 -9.398 6.720 -5.985 1.00 0.00 O ATOM 0 H SER A 12 -8.087 5.207 -3.957 1.00 0.00 H new ATOM 0 HA SER A 12 -6.885 6.308 -6.397 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.702 7.234 -4.108 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.235 8.325 -5.397 1.00 0.00 H new ATOM 0 HG SER A 12 -10.233 7.218 -5.864 1.00 0.00 H new ATOM 182 N ASN A 13 -5.762 7.298 -3.469 1.00 0.00 N ATOM 183 CA ASN A 13 -4.623 8.029 -2.840 1.00 0.00 C ATOM 184 C ASN A 13 -3.526 7.032 -2.441 1.00 0.00 C ATOM 185 O ASN A 13 -3.240 6.842 -1.273 1.00 0.00 O ATOM 186 CB ASN A 13 -5.217 8.712 -1.601 1.00 0.00 C ATOM 187 CG ASN A 13 -6.213 9.794 -2.031 1.00 0.00 C ATOM 188 OD1 ASN A 13 -7.374 9.513 -2.252 1.00 0.00 O ATOM 189 ND2 ASN A 13 -5.806 11.028 -2.156 1.00 0.00 N ATOM 0 H ASN A 13 -6.394 6.840 -2.812 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.168 8.754 -3.515 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.716 7.975 -0.972 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.421 9.155 -1.002 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.463 11.755 -2.439 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.831 11.265 -1.971 1.00 0.00 H new ATOM 196 N ASP A 14 -2.914 6.391 -3.410 1.00 0.00 N ATOM 197 CA ASP A 14 -1.836 5.400 -3.101 1.00 0.00 C ATOM 198 C ASP A 14 -0.622 6.108 -2.491 1.00 0.00 C ATOM 199 O ASP A 14 0.070 6.857 -3.155 1.00 0.00 O ATOM 200 CB ASP A 14 -1.470 4.769 -4.449 1.00 0.00 C ATOM 201 CG ASP A 14 -0.817 3.402 -4.219 1.00 0.00 C ATOM 202 OD1 ASP A 14 0.305 3.372 -3.739 1.00 0.00 O ATOM 203 OD2 ASP A 14 -1.449 2.410 -4.533 1.00 0.00 O ATOM 0 H ASP A 14 -3.116 6.513 -4.402 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.162 4.652 -2.379 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.363 4.657 -5.064 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.788 5.422 -4.994 1.00 0.00 H new ATOM 208 N GLN A 15 -0.363 5.874 -1.230 1.00 0.00 N ATOM 209 CA GLN A 15 0.803 6.528 -0.565 1.00 0.00 C ATOM 210 C GLN A 15 1.663 5.475 0.147 1.00 0.00 C ATOM 211 O GLN A 15 2.090 5.669 1.265 1.00 0.00 O ATOM 212 CB GLN A 15 0.184 7.501 0.445 1.00 0.00 C ATOM 213 CG GLN A 15 -0.078 8.851 -0.230 1.00 0.00 C ATOM 214 CD GLN A 15 0.579 9.966 0.586 1.00 0.00 C ATOM 215 OE1 GLN A 15 -0.068 10.607 1.391 1.00 0.00 O ATOM 216 NE2 GLN A 15 1.847 10.227 0.414 1.00 0.00 N ATOM 0 H GLN A 15 -0.911 5.256 -0.631 1.00 0.00 H new ATOM 0 HA GLN A 15 1.455 7.039 -1.273 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.748 7.092 0.834 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.854 7.633 1.295 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.320 8.846 -1.245 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.151 9.028 -0.309 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.391 9.690 -0.261 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.293 10.968 0.955 1.00 0.00 H new ATOM 225 N CYS A 16 1.918 4.361 -0.496 1.00 0.00 N ATOM 226 CA CYS A 16 2.749 3.292 0.144 1.00 0.00 C ATOM 227 C CYS A 16 4.238 3.661 0.090 1.00 0.00 C ATOM 228 O CYS A 16 4.672 4.399 -0.776 1.00 0.00 O ATOM 229 CB CYS A 16 2.479 2.029 -0.677 1.00 0.00 C ATOM 230 SG CYS A 16 1.039 1.170 0.001 1.00 0.00 S ATOM 0 H CYS A 16 1.587 4.146 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 16 2.498 3.156 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.303 2.291 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.350 1.375 -0.656 1.00 0.00 H new ATOM 235 N CYS A 17 5.022 3.154 1.012 1.00 0.00 N ATOM 236 CA CYS A 17 6.484 3.477 1.018 1.00 0.00 C ATOM 237 C CYS A 17 7.184 2.783 -0.157 1.00 0.00 C ATOM 238 O CYS A 17 7.145 1.573 -0.289 1.00 0.00 O ATOM 239 CB CYS A 17 7.020 2.945 2.353 1.00 0.00 C ATOM 240 SG CYS A 17 6.113 3.698 3.730 1.00 0.00 S ATOM 0 H CYS A 17 4.713 2.532 1.759 1.00 0.00 H new ATOM 0 HA CYS A 17 6.664 4.547 0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.917 1.860 2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.083 3.168 2.442 1.00 0.00 H new ATOM 245 N LYS A 18 7.826 3.545 -1.009 1.00 0.00 N ATOM 246 CA LYS A 18 8.536 2.941 -2.180 1.00 0.00 C ATOM 247 C LYS A 18 9.868 2.309 -1.745 1.00 0.00 C ATOM 248 O LYS A 18 10.454 1.530 -2.474 1.00 0.00 O ATOM 249 CB LYS A 18 8.784 4.105 -3.143 1.00 0.00 C ATOM 250 CG LYS A 18 8.788 3.585 -4.582 1.00 0.00 C ATOM 251 CD LYS A 18 9.684 4.474 -5.449 1.00 0.00 C ATOM 252 CE LYS A 18 8.945 4.845 -6.739 1.00 0.00 C ATOM 253 NZ LYS A 18 8.216 6.108 -6.425 1.00 0.00 N ATOM 0 H LYS A 18 7.889 4.561 -0.944 1.00 0.00 H new ATOM 0 HA LYS A 18 7.950 2.146 -2.641 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.010 4.863 -3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.737 4.583 -2.915 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.147 2.556 -4.606 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.773 3.578 -4.979 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.957 5.376 -4.902 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.611 3.952 -5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.642 4.988 -7.565 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.255 4.056 -7.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.687 6.421 -7.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.554 5.941 -5.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.898 6.844 -6.151 1.00 0.00 H new ATOM 267 N SER A 19 10.350 2.635 -0.568 1.00 0.00 N ATOM 268 CA SER A 19 11.642 2.052 -0.089 1.00 0.00 C ATOM 269 C SER A 19 11.543 0.523 0.011 1.00 0.00 C ATOM 270 O SER A 19 12.477 -0.185 -0.314 1.00 0.00 O ATOM 271 CB SER A 19 11.870 2.666 1.293 1.00 0.00 C ATOM 272 OG SER A 19 13.227 2.478 1.673 1.00 0.00 O ATOM 0 H SER A 19 9.902 3.281 0.082 1.00 0.00 H new ATOM 0 HA SER A 19 12.463 2.268 -0.773 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.629 3.729 1.275 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.208 2.201 2.024 1.00 0.00 H new ATOM 0 HG SER A 19 13.377 2.872 2.558 1.00 0.00 H new ATOM 278 N SER A 20 10.418 0.010 0.455 1.00 0.00 N ATOM 279 CA SER A 20 10.261 -1.474 0.574 1.00 0.00 C ATOM 280 C SER A 20 9.388 -2.025 -0.567 1.00 0.00 C ATOM 281 O SER A 20 8.793 -3.078 -0.440 1.00 0.00 O ATOM 282 CB SER A 20 9.579 -1.692 1.928 1.00 0.00 C ATOM 283 OG SER A 20 10.324 -2.640 2.682 1.00 0.00 O ATOM 0 H SER A 20 9.604 0.555 0.739 1.00 0.00 H new ATOM 0 HA SER A 20 11.218 -1.992 0.508 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.513 -0.749 2.471 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.559 -2.047 1.781 1.00 0.00 H new ATOM 0 HG SER A 20 9.891 -2.781 3.550 1.00 0.00 H new ATOM 289 N LYS A 21 9.313 -1.323 -1.681 1.00 0.00 N ATOM 290 CA LYS A 21 8.483 -1.800 -2.838 1.00 0.00 C ATOM 291 C LYS A 21 7.067 -2.166 -2.367 1.00 0.00 C ATOM 292 O LYS A 21 6.637 -3.300 -2.480 1.00 0.00 O ATOM 293 CB LYS A 21 9.213 -3.036 -3.384 1.00 0.00 C ATOM 294 CG LYS A 21 10.655 -2.670 -3.753 1.00 0.00 C ATOM 295 CD LYS A 21 11.627 -3.430 -2.845 1.00 0.00 C ATOM 296 CE LYS A 21 11.875 -4.831 -3.413 1.00 0.00 C ATOM 297 NZ LYS A 21 12.858 -5.458 -2.484 1.00 0.00 N ATOM 0 H LYS A 21 9.794 -0.437 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 21 8.370 -1.031 -3.603 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.210 -3.830 -2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.691 -3.420 -4.260 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.848 -2.917 -4.797 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.807 -1.596 -3.647 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.569 -2.886 -2.768 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.217 -3.503 -1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.951 -5.408 -3.457 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.268 -4.781 -4.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.077 -6.421 -2.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.730 -4.892 -2.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.454 -5.499 -1.527 1.00 0.00 H new ATOM 311 N LEU A 22 6.346 -1.214 -1.832 1.00 0.00 N ATOM 312 CA LEU A 22 4.962 -1.501 -1.341 1.00 0.00 C ATOM 313 C LEU A 22 3.919 -0.812 -2.230 1.00 0.00 C ATOM 314 O LEU A 22 4.150 0.260 -2.759 1.00 0.00 O ATOM 315 CB LEU A 22 4.919 -0.927 0.079 1.00 0.00 C ATOM 316 CG LEU A 22 5.978 -1.611 0.950 1.00 0.00 C ATOM 317 CD1 LEU A 22 6.079 -0.886 2.294 1.00 0.00 C ATOM 318 CD2 LEU A 22 5.582 -3.073 1.185 1.00 0.00 C ATOM 0 H LEU A 22 6.655 -0.249 -1.713 1.00 0.00 H new ATOM 0 HA LEU A 22 4.734 -2.567 -1.361 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.097 0.148 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.929 -1.075 0.511 1.00 0.00 H new ATOM 0 HG LEU A 22 6.943 -1.574 0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.832 -1.372 2.914 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.362 0.153 2.126 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.114 -0.922 2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.336 -3.559 1.805 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.617 -3.112 1.690 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.511 -3.589 0.228 1.00 0.00 H new ATOM 330 N VAL A 23 2.769 -1.421 -2.389 1.00 0.00 N ATOM 331 CA VAL A 23 1.693 -0.814 -3.235 1.00 0.00 C ATOM 332 C VAL A 23 0.329 -1.025 -2.564 1.00 0.00 C ATOM 333 O VAL A 23 0.046 -2.089 -2.045 1.00 0.00 O ATOM 334 CB VAL A 23 1.755 -1.544 -4.587 1.00 0.00 C ATOM 335 CG1 VAL A 23 3.000 -1.096 -5.357 1.00 0.00 C ATOM 336 CG2 VAL A 23 1.814 -3.062 -4.368 1.00 0.00 C ATOM 0 H VAL A 23 2.528 -2.318 -1.967 1.00 0.00 H new ATOM 0 HA VAL A 23 1.830 0.260 -3.365 1.00 0.00 H new ATOM 0 HB VAL A 23 0.860 -1.300 -5.159 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.042 -1.615 -6.315 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.954 -0.021 -5.528 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.892 -1.333 -4.777 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.858 -3.567 -5.333 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.702 -3.312 -3.787 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.924 -3.387 -3.828 1.00 0.00 H new ATOM 346 N CYS A 24 -0.513 -0.020 -2.559 1.00 0.00 N ATOM 347 CA CYS A 24 -1.853 -0.168 -1.907 1.00 0.00 C ATOM 348 C CYS A 24 -2.711 -1.184 -2.665 1.00 0.00 C ATOM 349 O CYS A 24 -2.924 -1.064 -3.857 1.00 0.00 O ATOM 350 CB CYS A 24 -2.498 1.218 -1.968 1.00 0.00 C ATOM 351 SG CYS A 24 -4.045 1.205 -1.030 1.00 0.00 S ATOM 0 H CYS A 24 -0.332 0.893 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.761 -0.528 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.818 1.965 -1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.691 1.496 -3.004 1.00 0.00 H new ATOM 356 N SER A 25 -3.206 -2.180 -1.976 1.00 0.00 N ATOM 357 CA SER A 25 -4.058 -3.210 -2.644 1.00 0.00 C ATOM 358 C SER A 25 -5.487 -3.155 -2.090 1.00 0.00 C ATOM 359 O SER A 25 -5.696 -3.005 -0.900 1.00 0.00 O ATOM 360 CB SER A 25 -3.398 -4.547 -2.312 1.00 0.00 C ATOM 361 OG SER A 25 -4.016 -5.577 -3.071 1.00 0.00 O ATOM 0 H SER A 25 -3.057 -2.325 -0.977 1.00 0.00 H new ATOM 0 HA SER A 25 -4.132 -3.052 -3.720 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.332 -4.505 -2.535 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.493 -4.758 -1.247 1.00 0.00 H new ATOM 0 HG SER A 25 -3.391 -5.900 -3.753 1.00 0.00 H new ATOM 367 N ARG A 26 -6.469 -3.270 -2.950 1.00 0.00 N ATOM 368 CA ARG A 26 -7.892 -3.221 -2.487 1.00 0.00 C ATOM 369 C ARG A 26 -8.341 -4.587 -1.945 1.00 0.00 C ATOM 370 O ARG A 26 -9.166 -4.660 -1.053 1.00 0.00 O ATOM 371 CB ARG A 26 -8.704 -2.845 -3.731 1.00 0.00 C ATOM 372 CG ARG A 26 -10.171 -2.619 -3.345 1.00 0.00 C ATOM 373 CD ARG A 26 -10.294 -1.363 -2.475 1.00 0.00 C ATOM 374 NE ARG A 26 -11.363 -0.545 -3.120 1.00 0.00 N ATOM 375 CZ ARG A 26 -12.058 0.309 -2.412 1.00 0.00 C ATOM 376 NH1 ARG A 26 -11.448 1.169 -1.635 1.00 0.00 N ATOM 377 NH2 ARG A 26 -13.364 0.305 -2.482 1.00 0.00 N ATOM 0 H ARG A 26 -6.347 -3.396 -3.955 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.028 -2.506 -1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.295 -1.942 -4.185 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.632 -3.637 -4.476 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.780 -2.511 -4.243 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.551 -3.485 -2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.559 -1.619 -1.449 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.351 -0.818 -2.435 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.553 -0.652 -4.116 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.429 1.174 -1.581 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.991 1.834 -1.084 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.840 -0.363 -3.088 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.906 0.970 -1.931 1.00 0.00 H new ATOM 391 N LYS A 27 -7.811 -5.667 -2.474 1.00 0.00 N ATOM 392 CA LYS A 27 -8.218 -7.026 -1.983 1.00 0.00 C ATOM 393 C LYS A 27 -7.828 -7.211 -0.508 1.00 0.00 C ATOM 394 O LYS A 27 -8.526 -7.866 0.242 1.00 0.00 O ATOM 395 CB LYS A 27 -7.486 -8.035 -2.883 1.00 0.00 C ATOM 396 CG LYS A 27 -5.970 -7.944 -2.674 1.00 0.00 C ATOM 397 CD LYS A 27 -5.252 -8.354 -3.963 1.00 0.00 C ATOM 398 CE LYS A 27 -5.096 -9.879 -4.004 1.00 0.00 C ATOM 399 NZ LYS A 27 -5.198 -10.243 -5.446 1.00 0.00 N ATOM 0 H LYS A 27 -7.117 -5.667 -3.221 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.298 -7.165 -2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.829 -9.045 -2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.727 -7.840 -3.928 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.691 -6.928 -2.397 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.666 -8.593 -1.853 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.818 -8.013 -4.830 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.273 -7.877 -4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.138 -10.188 -3.587 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.873 -10.370 -3.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.100 -11.273 -5.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.123 -9.943 -5.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.442 -9.767 -5.979 1.00 0.00 H new ATOM 413 N THR A 28 -6.731 -6.628 -0.084 1.00 0.00 N ATOM 414 CA THR A 28 -6.312 -6.760 1.349 1.00 0.00 C ATOM 415 C THR A 28 -6.709 -5.505 2.145 1.00 0.00 C ATOM 416 O THR A 28 -6.618 -5.485 3.358 1.00 0.00 O ATOM 417 CB THR A 28 -4.787 -6.919 1.322 1.00 0.00 C ATOM 418 OG1 THR A 28 -4.227 -6.025 0.370 1.00 0.00 O ATOM 419 CG2 THR A 28 -4.426 -8.360 0.951 1.00 0.00 C ATOM 0 H THR A 28 -6.109 -6.068 -0.667 1.00 0.00 H new ATOM 0 HA THR A 28 -6.796 -7.608 1.833 1.00 0.00 H new ATOM 0 HB THR A 28 -4.385 -6.689 2.309 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.253 -6.129 0.357 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.342 -8.470 0.933 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.848 -9.042 1.689 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.831 -8.595 -0.033 1.00 0.00 H new ATOM 427 N ARG A 29 -7.149 -4.460 1.467 1.00 0.00 N ATOM 428 CA ARG A 29 -7.564 -3.192 2.158 1.00 0.00 C ATOM 429 C ARG A 29 -6.362 -2.443 2.759 1.00 0.00 C ATOM 430 O ARG A 29 -6.532 -1.442 3.429 1.00 0.00 O ATOM 431 CB ARG A 29 -8.542 -3.613 3.260 1.00 0.00 C ATOM 432 CG ARG A 29 -9.807 -2.757 3.176 1.00 0.00 C ATOM 433 CD ARG A 29 -10.692 -3.036 4.393 1.00 0.00 C ATOM 434 NE ARG A 29 -12.057 -3.252 3.836 1.00 0.00 N ATOM 435 CZ ARG A 29 -12.967 -2.324 3.958 1.00 0.00 C ATOM 436 NH1 ARG A 29 -13.058 -1.376 3.060 1.00 0.00 N ATOM 437 NH2 ARG A 29 -13.786 -2.342 4.977 1.00 0.00 N ATOM 0 H ARG A 29 -7.238 -4.436 0.451 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.022 -2.502 1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.796 -4.667 3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.076 -3.496 4.238 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.542 -1.700 3.140 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.351 -2.981 2.258 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.346 -3.913 4.940 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.678 -2.199 5.091 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.281 -4.125 3.359 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.418 -1.363 2.266 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.769 -0.651 3.155 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.714 -3.081 5.676 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.497 -1.617 5.073 1.00 0.00 H new ATOM 451 N TRP A 30 -5.153 -2.897 2.519 1.00 0.00 N ATOM 452 CA TRP A 30 -3.964 -2.178 3.074 1.00 0.00 C ATOM 453 C TRP A 30 -2.772 -2.285 2.117 1.00 0.00 C ATOM 454 O TRP A 30 -2.845 -2.923 1.082 1.00 0.00 O ATOM 455 CB TRP A 30 -3.653 -2.833 4.432 1.00 0.00 C ATOM 456 CG TRP A 30 -3.452 -4.314 4.300 1.00 0.00 C ATOM 457 CD1 TRP A 30 -2.579 -4.918 3.460 1.00 0.00 C ATOM 458 CD2 TRP A 30 -4.112 -5.382 5.037 1.00 0.00 C ATOM 459 NE1 TRP A 30 -2.664 -6.287 3.636 1.00 0.00 N ATOM 460 CE2 TRP A 30 -3.598 -6.622 4.595 1.00 0.00 C ATOM 461 CE3 TRP A 30 -5.102 -5.393 6.036 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -4.048 -7.832 5.125 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -5.558 -6.608 6.572 1.00 0.00 C ATOM 464 CH2 TRP A 30 -5.032 -7.825 6.117 1.00 0.00 C ATOM 0 H TRP A 30 -4.941 -3.728 1.967 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.166 -1.114 3.198 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.757 -2.381 4.858 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.470 -2.637 5.126 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -1.923 -4.413 2.766 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -2.105 -6.966 3.120 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.514 -4.461 6.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.639 -8.767 4.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -6.318 -6.605 7.339 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -5.387 -8.756 6.533 1.00 0.00 H new ATOM 475 N CYS A 31 -1.682 -1.650 2.456 1.00 0.00 N ATOM 476 CA CYS A 31 -0.475 -1.685 1.578 1.00 0.00 C ATOM 477 C CYS A 31 0.083 -3.109 1.480 1.00 0.00 C ATOM 478 O CYS A 31 0.158 -3.823 2.459 1.00 0.00 O ATOM 479 CB CYS A 31 0.530 -0.764 2.267 1.00 0.00 C ATOM 480 SG CYS A 31 1.838 -0.322 1.101 1.00 0.00 S ATOM 0 H CYS A 31 -1.575 -1.104 3.311 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.698 -1.369 0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.029 0.135 2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.957 -1.261 3.138 1.00 0.00 H new ATOM 485 N LYS A 32 0.481 -3.523 0.304 1.00 0.00 N ATOM 486 CA LYS A 32 1.041 -4.898 0.144 1.00 0.00 C ATOM 487 C LYS A 32 2.306 -4.859 -0.719 1.00 0.00 C ATOM 488 O LYS A 32 2.468 -3.993 -1.557 1.00 0.00 O ATOM 489 CB LYS A 32 -0.058 -5.706 -0.550 1.00 0.00 C ATOM 490 CG LYS A 32 0.328 -7.187 -0.554 1.00 0.00 C ATOM 491 CD LYS A 32 -0.845 -8.026 -1.066 1.00 0.00 C ATOM 492 CE LYS A 32 -0.371 -9.458 -1.334 1.00 0.00 C ATOM 493 NZ LYS A 32 -1.592 -10.197 -1.764 1.00 0.00 N ATOM 0 H LYS A 32 0.442 -2.969 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 32 1.322 -5.338 1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.008 -5.567 -0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.196 -5.352 -1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.202 -7.343 -1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.602 -7.504 0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.651 -8.030 -0.332 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.248 -7.588 -1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.397 -9.481 -2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.065 -9.903 -0.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.346 -11.187 -1.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.303 -10.165 -1.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.981 -9.756 -2.622 1.00 0.00 H new ATOM 507 N TYR A 33 3.201 -5.793 -0.517 1.00 0.00 N ATOM 508 CA TYR A 33 4.462 -5.820 -1.325 1.00 0.00 C ATOM 509 C TYR A 33 4.139 -5.903 -2.822 1.00 0.00 C ATOM 510 O TYR A 33 3.151 -6.492 -3.224 1.00 0.00 O ATOM 511 CB TYR A 33 5.234 -7.068 -0.862 1.00 0.00 C ATOM 512 CG TYR A 33 4.377 -8.313 -1.002 1.00 0.00 C ATOM 513 CD1 TYR A 33 4.278 -8.965 -2.239 1.00 0.00 C ATOM 514 CD2 TYR A 33 3.684 -8.813 0.108 1.00 0.00 C ATOM 515 CE1 TYR A 33 3.486 -10.113 -2.363 1.00 0.00 C ATOM 516 CE2 TYR A 33 2.893 -9.959 -0.017 1.00 0.00 C ATOM 517 CZ TYR A 33 2.793 -10.610 -1.252 1.00 0.00 C ATOM 518 OH TYR A 33 2.011 -11.740 -1.375 1.00 0.00 O ATOM 0 H TYR A 33 3.114 -6.539 0.173 1.00 0.00 H new ATOM 0 HA TYR A 33 5.051 -4.914 -1.180 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.144 -7.179 -1.452 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.541 -6.947 0.177 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.812 -8.582 -3.096 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.761 -8.312 1.062 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.409 -10.616 -3.316 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.359 -10.342 0.840 1.00 0.00 H new ATOM 0 HH TYR A 33 1.601 -11.950 -0.510 1.00 0.00 H new ATOM 528 N GLN A 34 4.965 -5.312 -3.648 1.00 0.00 N ATOM 529 CA GLN A 34 4.714 -5.348 -5.121 1.00 0.00 C ATOM 530 C GLN A 34 4.843 -6.782 -5.644 1.00 0.00 C ATOM 531 O GLN A 34 5.742 -7.511 -5.267 1.00 0.00 O ATOM 532 CB GLN A 34 5.792 -4.453 -5.739 1.00 0.00 C ATOM 533 CG GLN A 34 5.145 -3.487 -6.736 1.00 0.00 C ATOM 534 CD GLN A 34 5.575 -3.848 -8.160 1.00 0.00 C ATOM 535 OE1 GLN A 34 5.554 -5.003 -8.541 1.00 0.00 O ATOM 536 NE2 GLN A 34 5.963 -2.902 -8.972 1.00 0.00 N ATOM 0 H GLN A 34 5.804 -4.805 -3.365 1.00 0.00 H new ATOM 0 HA GLN A 34 3.711 -5.004 -5.373 1.00 0.00 H new ATOM 0 HB2 GLN A 34 6.308 -3.895 -4.958 1.00 0.00 H new ATOM 0 HB3 GLN A 34 6.542 -5.063 -6.242 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.059 -3.535 -6.651 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.438 -2.463 -6.506 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.981 -1.933 -8.654 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.248 -3.132 -9.924 1.00 0.00 H new