USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 253 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 -132:sc= 1.23 USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 1.01 USER MOD Set 1.3: A 32 LYS NZ :NH3+ 161:sc= -0.0801 (180deg=-0.597) USER MOD Single : A 7 LYS NZ :NH3+ -172:sc=-0.00989 (180deg=-0.115) USER MOD Single : A 10 ASN : amide:sc=-0.00151 K(o=-0.0015,f=-1) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.682 F(o=-1.6!,f=-0.68) 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 -44:sc= 0.513 USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= -0.0546 (180deg=-0.365) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.006 8.576 0.527 1.00 0.00 N ATOM 11 CA CYS A 2 -5.825 7.820 0.207 1.00 0.00 C ATOM 12 C CYS A 2 -5.151 7.373 1.475 1.00 0.00 C ATOM 13 O CYS A 2 -5.637 7.651 2.582 1.00 0.00 O ATOM 14 CB CYS A 2 -4.833 8.684 -0.572 1.00 0.00 C ATOM 15 SG CYS A 2 -5.415 9.302 -2.182 1.00 0.00 S ATOM 0 HA CYS A 2 -6.123 6.961 -0.395 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.560 9.539 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.924 8.104 -0.733 1.00 0.00 H new ATOM 20 N LEU A 3 -4.057 6.670 1.325 1.00 0.00 N ATOM 21 CA LEU A 3 -3.226 6.334 2.415 1.00 0.00 C ATOM 22 C LEU A 3 -2.013 7.221 2.301 1.00 0.00 C ATOM 23 O LEU A 3 -1.836 7.918 1.273 1.00 0.00 O ATOM 24 CB LEU A 3 -2.809 4.858 2.360 1.00 0.00 C ATOM 25 CG LEU A 3 -3.943 3.824 2.362 1.00 0.00 C ATOM 26 CD1 LEU A 3 -3.377 2.417 2.362 1.00 0.00 C ATOM 27 CD2 LEU A 3 -4.880 4.027 3.547 1.00 0.00 C ATOM 0 H LEU A 3 -3.729 6.319 0.425 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.748 6.479 3.361 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.211 4.706 1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.161 4.655 3.213 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.526 3.966 1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.194 1.696 2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.766 2.271 1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.763 2.272 3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.671 3.278 3.518 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.319 3.926 4.476 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.321 5.023 3.496 1.00 0.00 H new ATOM 39 N GLY A 4 -1.209 7.216 3.299 1.00 0.00 N ATOM 40 CA GLY A 4 -0.025 8.025 3.281 1.00 0.00 C ATOM 41 C GLY A 4 1.093 7.316 2.614 1.00 0.00 C ATOM 42 O GLY A 4 1.150 6.090 2.636 1.00 0.00 O ATOM 0 H GLY A 4 -1.340 6.663 4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.228 8.961 2.761 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.260 8.282 4.301 1.00 0.00 H new ATOM 46 N ILE A 5 1.984 8.074 2.036 1.00 0.00 N ATOM 47 CA ILE A 5 3.097 7.535 1.334 1.00 0.00 C ATOM 48 C ILE A 5 4.030 6.771 2.251 1.00 0.00 C ATOM 49 O ILE A 5 4.481 5.687 1.941 1.00 0.00 O ATOM 50 CB ILE A 5 3.841 8.602 0.465 1.00 0.00 C ATOM 51 CG1 ILE A 5 5.104 8.006 -0.110 1.00 0.00 C ATOM 52 CG2 ILE A 5 4.131 9.887 1.240 1.00 0.00 C ATOM 53 CD1 ILE A 5 5.943 8.944 -0.958 1.00 0.00 C ATOM 0 H ILE A 5 1.950 9.093 2.044 1.00 0.00 H new ATOM 0 HA ILE A 5 2.695 6.810 0.626 1.00 0.00 H new ATOM 0 HB ILE A 5 3.180 8.885 -0.354 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.719 7.640 0.712 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.834 7.141 -0.716 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.648 10.594 0.592 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.193 10.326 1.581 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.759 9.659 2.101 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.825 8.416 -1.320 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.354 9.292 -1.807 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.253 9.799 -0.357 1.00 0.00 H new ATOM 65 N TRP A 6 4.231 7.286 3.391 1.00 0.00 N ATOM 66 CA TRP A 6 5.104 6.676 4.320 1.00 0.00 C ATOM 67 C TRP A 6 4.335 5.905 5.345 1.00 0.00 C ATOM 68 O TRP A 6 4.852 5.589 6.423 1.00 0.00 O ATOM 69 CB TRP A 6 5.964 7.705 4.978 1.00 0.00 C ATOM 70 CG TRP A 6 6.849 8.414 4.008 1.00 0.00 C ATOM 71 CD1 TRP A 6 6.794 9.723 3.674 1.00 0.00 C ATOM 72 CD2 TRP A 6 7.893 7.836 3.206 1.00 0.00 C ATOM 73 NE1 TRP A 6 7.757 10.012 2.736 1.00 0.00 N ATOM 74 CE2 TRP A 6 8.438 8.870 2.427 1.00 0.00 C ATOM 75 CE3 TRP A 6 8.422 6.547 3.079 1.00 0.00 C ATOM 76 CZ2 TRP A 6 9.483 8.661 1.536 1.00 0.00 C ATOM 77 CZ3 TRP A 6 9.456 6.341 2.193 1.00 0.00 C ATOM 78 CH2 TRP A 6 9.977 7.393 1.432 1.00 0.00 C ATOM 0 H TRP A 6 3.796 8.149 3.717 1.00 0.00 H new ATOM 0 HA TRP A 6 5.745 5.979 3.780 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.331 8.432 5.486 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.577 7.227 5.742 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.096 10.437 4.084 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.934 10.933 2.335 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.027 5.730 3.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 9.889 9.471 0.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 9.872 5.350 2.084 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.788 7.197 0.747 1.00 0.00 H new ATOM 89 N LYS A 7 3.119 5.577 5.014 1.00 0.00 N ATOM 90 CA LYS A 7 2.267 4.894 5.914 1.00 0.00 C ATOM 91 C LYS A 7 2.115 3.444 5.528 1.00 0.00 C ATOM 92 O LYS A 7 2.313 3.079 4.374 1.00 0.00 O ATOM 93 CB LYS A 7 0.932 5.584 5.994 1.00 0.00 C ATOM 94 CG LYS A 7 0.994 6.964 6.627 1.00 0.00 C ATOM 95 CD LYS A 7 -0.389 7.558 6.828 1.00 0.00 C ATOM 96 CE LYS A 7 -0.306 8.999 7.309 1.00 0.00 C ATOM 97 NZ LYS A 7 0.445 9.131 8.575 1.00 0.00 N ATOM 0 H LYS A 7 2.699 5.781 4.107 1.00 0.00 H new ATOM 0 HA LYS A 7 2.722 4.918 6.904 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.518 5.673 4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.245 4.962 6.567 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.505 6.900 7.588 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.585 7.627 5.995 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.945 7.516 5.891 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.942 6.961 7.554 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.172 9.608 6.542 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.314 9.392 7.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.358 10.105 8.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.058 8.470 9.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.448 8.911 8.408 1.00 0.00 H new ATOM 111 N ALA A 8 1.772 2.634 6.502 1.00 0.00 N ATOM 112 CA ALA A 8 1.649 1.210 6.327 1.00 0.00 C ATOM 113 C ALA A 8 0.368 0.829 5.617 1.00 0.00 C ATOM 114 O ALA A 8 -0.736 1.197 6.038 1.00 0.00 O ATOM 115 CB ALA A 8 1.750 0.497 7.666 1.00 0.00 C ATOM 0 H ALA A 8 1.568 2.952 7.450 1.00 0.00 H new ATOM 0 HA ALA A 8 2.476 0.891 5.692 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.655 -0.578 7.514 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.716 0.715 8.122 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.952 0.842 8.323 1.00 0.00 H new ATOM 121 N CYS A 9 0.524 0.117 4.554 1.00 0.00 N ATOM 122 CA CYS A 9 -0.570 -0.401 3.775 1.00 0.00 C ATOM 123 C CYS A 9 -0.567 -1.908 3.831 1.00 0.00 C ATOM 124 O CYS A 9 0.207 -2.514 4.591 1.00 0.00 O ATOM 125 CB CYS A 9 -0.451 0.058 2.341 1.00 0.00 C ATOM 126 SG CYS A 9 1.216 -0.128 1.654 1.00 0.00 S ATOM 0 H CYS A 9 1.441 -0.134 4.184 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.507 -0.027 4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.153 -0.508 1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.746 1.105 2.278 1.00 0.00 H new ATOM 131 N ASN A 10 -1.425 -2.519 3.058 1.00 0.00 N ATOM 132 CA ASN A 10 -1.509 -3.937 3.023 1.00 0.00 C ATOM 133 C ASN A 10 -1.120 -4.448 1.665 1.00 0.00 C ATOM 134 O ASN A 10 -1.787 -4.150 0.696 1.00 0.00 O ATOM 135 CB ASN A 10 -2.916 -4.421 3.329 1.00 0.00 C ATOM 136 CG ASN A 10 -3.311 -4.363 4.788 1.00 0.00 C ATOM 137 OD1 ASN A 10 -2.473 -4.389 5.685 1.00 0.00 O ATOM 138 ND2 ASN A 10 -4.593 -4.367 5.042 1.00 0.00 N ATOM 0 H ASN A 10 -2.080 -2.040 2.440 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.827 -4.317 3.783 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.623 -3.823 2.753 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.013 -5.450 2.983 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.922 -4.392 6.007 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.265 -4.345 4.275 1.00 0.00 H new ATOM 145 N PRO A 11 -0.020 -5.195 1.562 1.00 0.00 N ATOM 146 CA PRO A 11 0.387 -5.848 0.301 1.00 0.00 C ATOM 147 C PRO A 11 -0.735 -6.737 -0.290 1.00 0.00 C ATOM 148 O PRO A 11 -0.910 -6.826 -1.509 1.00 0.00 O ATOM 149 CB PRO A 11 1.554 -6.728 0.745 1.00 0.00 C ATOM 150 CG PRO A 11 2.142 -6.010 1.907 1.00 0.00 C ATOM 151 CD PRO A 11 0.981 -5.396 2.635 1.00 0.00 C ATOM 0 HA PRO A 11 0.628 -5.125 -0.478 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.215 -7.725 1.025 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.284 -6.853 -0.055 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.691 -6.695 2.553 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.847 -5.246 1.579 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.605 -6.052 3.420 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.256 -4.455 3.111 1.00 0.00 H new ATOM 159 N SER A 12 -1.487 -7.382 0.591 1.00 0.00 N ATOM 160 CA SER A 12 -2.585 -8.264 0.206 1.00 0.00 C ATOM 161 C SER A 12 -3.813 -7.466 -0.290 1.00 0.00 C ATOM 162 O SER A 12 -4.687 -8.009 -0.994 1.00 0.00 O ATOM 163 CB SER A 12 -2.975 -9.165 1.393 1.00 0.00 C ATOM 164 OG SER A 12 -3.929 -10.169 1.021 1.00 0.00 O ATOM 0 H SER A 12 -1.353 -7.309 1.600 1.00 0.00 H new ATOM 0 HA SER A 12 -2.242 -8.885 -0.622 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.081 -9.645 1.791 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.390 -8.551 2.192 1.00 0.00 H new ATOM 0 HG SER A 12 -4.147 -10.719 1.803 1.00 0.00 H new ATOM 170 N ASN A 13 -3.867 -6.199 0.041 1.00 0.00 N ATOM 171 CA ASN A 13 -4.967 -5.350 -0.342 1.00 0.00 C ATOM 172 C ASN A 13 -4.378 -4.064 -0.795 1.00 0.00 C ATOM 173 O ASN A 13 -4.332 -3.061 -0.074 1.00 0.00 O ATOM 174 CB ASN A 13 -5.993 -5.164 0.798 1.00 0.00 C ATOM 175 CG ASN A 13 -7.156 -4.225 0.446 1.00 0.00 C ATOM 176 OD1 ASN A 13 -7.111 -3.026 0.714 1.00 0.00 O ATOM 177 ND2 ASN A 13 -8.188 -4.749 -0.146 1.00 0.00 N ATOM 0 H ASN A 13 -3.146 -5.726 0.586 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.539 -5.809 -1.148 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.397 -6.139 1.072 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.478 -4.774 1.676 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.983 -4.163 -0.398 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.202 -5.747 -0.358 1.00 0.00 H new ATOM 184 N ASP A 14 -3.802 -4.142 -1.945 1.00 0.00 N ATOM 185 CA ASP A 14 -3.051 -3.071 -2.497 1.00 0.00 C ATOM 186 C ASP A 14 -3.955 -2.113 -3.203 1.00 0.00 C ATOM 187 O ASP A 14 -4.585 -2.446 -4.218 1.00 0.00 O ATOM 188 CB ASP A 14 -2.005 -3.614 -3.448 1.00 0.00 C ATOM 189 CG ASP A 14 -1.252 -2.556 -4.229 1.00 0.00 C ATOM 190 OD1 ASP A 14 -0.156 -2.174 -3.818 1.00 0.00 O ATOM 191 OD2 ASP A 14 -1.719 -2.141 -5.296 1.00 0.00 O ATOM 0 H ASP A 14 -3.842 -4.970 -2.539 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.549 -2.536 -1.691 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.288 -4.206 -2.879 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.489 -4.291 -4.152 1.00 0.00 H new ATOM 196 N GLN A 15 -4.063 -0.967 -2.652 1.00 0.00 N ATOM 197 CA GLN A 15 -4.841 0.066 -3.216 1.00 0.00 C ATOM 198 C GLN A 15 -4.133 1.386 -3.047 1.00 0.00 C ATOM 199 O GLN A 15 -3.730 1.996 -4.038 1.00 0.00 O ATOM 200 CB GLN A 15 -6.222 0.115 -2.583 1.00 0.00 C ATOM 201 CG GLN A 15 -7.100 1.204 -3.147 1.00 0.00 C ATOM 202 CD GLN A 15 -7.370 1.025 -4.631 1.00 0.00 C ATOM 203 OE1 GLN A 15 -6.531 1.591 -5.460 1.00 0.00 O flip ATOM 204 NE2 GLN A 15 -8.331 0.381 -5.020 1.00 0.00 N flip ATOM 0 H GLN A 15 -3.604 -0.714 -1.777 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.970 -0.135 -4.279 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.713 -0.848 -2.725 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.116 0.264 -1.508 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.047 1.218 -2.608 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.625 2.171 -2.982 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.965 -0.047 -4.345 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.500 0.271 -6.020 1.00 0.00 H new ATOM 213 N CYS A 16 -3.988 1.814 -1.787 1.00 0.00 N ATOM 214 CA CYS A 16 -3.343 3.074 -1.430 1.00 0.00 C ATOM 215 C CYS A 16 -4.013 4.246 -2.188 1.00 0.00 C ATOM 216 O CYS A 16 -5.219 4.198 -2.487 1.00 0.00 O ATOM 217 CB CYS A 16 -1.835 2.966 -1.710 1.00 0.00 C ATOM 218 SG CYS A 16 -0.826 4.364 -1.089 1.00 0.00 S ATOM 0 H CYS A 16 -4.321 1.286 -0.981 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.466 3.279 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.464 2.044 -1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.686 2.881 -2.786 1.00 0.00 H new ATOM 223 N CYS A 17 -3.280 5.287 -2.462 1.00 0.00 N ATOM 224 CA CYS A 17 -3.836 6.427 -3.123 1.00 0.00 C ATOM 225 C CYS A 17 -3.967 6.154 -4.593 1.00 0.00 C ATOM 226 O CYS A 17 -2.998 6.195 -5.332 1.00 0.00 O ATOM 227 CB CYS A 17 -2.966 7.639 -2.941 1.00 0.00 C ATOM 228 SG CYS A 17 -3.762 9.227 -3.357 1.00 0.00 S ATOM 0 H CYS A 17 -2.289 5.367 -2.235 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.814 6.619 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.634 7.677 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.074 7.524 -3.557 1.00 0.00 H new ATOM 233 N LYS A 18 -5.146 5.880 -5.002 1.00 0.00 N ATOM 234 CA LYS A 18 -5.445 5.653 -6.402 1.00 0.00 C ATOM 235 C LYS A 18 -5.586 6.995 -7.102 1.00 0.00 C ATOM 236 O LYS A 18 -5.411 7.108 -8.312 1.00 0.00 O ATOM 237 CB LYS A 18 -6.709 4.771 -6.569 1.00 0.00 C ATOM 238 CG LYS A 18 -7.910 5.241 -5.760 1.00 0.00 C ATOM 239 CD LYS A 18 -9.120 4.343 -5.922 1.00 0.00 C ATOM 240 CE LYS A 18 -10.252 4.809 -5.011 1.00 0.00 C ATOM 241 NZ LYS A 18 -11.460 3.976 -5.140 1.00 0.00 N ATOM 0 H LYS A 18 -5.954 5.801 -4.385 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.626 5.104 -6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.983 4.745 -7.624 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.466 3.749 -6.278 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.636 5.286 -4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.173 6.254 -6.065 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.452 4.353 -6.960 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.852 3.314 -5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.911 4.791 -3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.501 5.844 -5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.198 4.334 -4.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.804 4.012 -6.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.232 2.993 -4.889 1.00 0.00 H new ATOM 255 N SER A 19 -5.836 8.014 -6.301 1.00 0.00 N ATOM 256 CA SER A 19 -5.995 9.367 -6.771 1.00 0.00 C ATOM 257 C SER A 19 -4.637 9.975 -7.185 1.00 0.00 C ATOM 258 O SER A 19 -4.558 10.754 -8.142 1.00 0.00 O ATOM 259 CB SER A 19 -6.625 10.189 -5.647 1.00 0.00 C ATOM 260 OG SER A 19 -7.767 9.507 -5.116 1.00 0.00 O ATOM 0 H SER A 19 -5.935 7.918 -5.290 1.00 0.00 H new ATOM 0 HA SER A 19 -6.636 9.375 -7.652 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.894 10.359 -4.857 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.920 11.168 -6.024 1.00 0.00 H new ATOM 0 HG SER A 19 -8.162 10.042 -4.396 1.00 0.00 H new ATOM 266 N SER A 20 -3.571 9.591 -6.493 1.00 0.00 N ATOM 267 CA SER A 20 -2.267 10.155 -6.767 1.00 0.00 C ATOM 268 C SER A 20 -1.343 9.089 -7.305 1.00 0.00 C ATOM 269 O SER A 20 -0.145 9.328 -7.484 1.00 0.00 O ATOM 270 CB SER A 20 -1.686 10.758 -5.504 1.00 0.00 C ATOM 271 OG SER A 20 -0.487 11.488 -5.758 1.00 0.00 O ATOM 0 H SER A 20 -3.589 8.897 -5.746 1.00 0.00 H new ATOM 0 HA SER A 20 -2.373 10.940 -7.516 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.422 11.419 -5.047 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.481 9.964 -4.785 1.00 0.00 H new ATOM 0 HG SER A 20 0.085 10.976 -6.367 1.00 0.00 H new ATOM 277 N LYS A 21 -1.912 7.915 -7.534 1.00 0.00 N ATOM 278 CA LYS A 21 -1.230 6.783 -8.137 1.00 0.00 C ATOM 279 C LYS A 21 -0.103 6.243 -7.265 1.00 0.00 C ATOM 280 O LYS A 21 1.059 6.183 -7.676 1.00 0.00 O ATOM 281 CB LYS A 21 -0.713 7.162 -9.508 1.00 0.00 C ATOM 282 CG LYS A 21 -1.786 7.753 -10.407 1.00 0.00 C ATOM 283 CD LYS A 21 -2.829 6.719 -10.835 1.00 0.00 C ATOM 284 CE LYS A 21 -2.233 5.651 -11.752 1.00 0.00 C ATOM 285 NZ LYS A 21 -1.669 6.240 -12.987 1.00 0.00 N ATOM 0 H LYS A 21 -2.885 7.720 -7.299 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.959 5.978 -8.234 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.098 7.882 -9.398 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.291 6.279 -9.988 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.283 8.570 -9.885 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.317 8.180 -11.294 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.252 6.243 -9.950 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.649 7.222 -11.349 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.452 5.108 -11.219 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.003 4.926 -12.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.524 5.491 -13.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.328 6.950 -13.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.758 6.693 -12.771 1.00 0.00 H new ATOM 299 N LEU A 22 -0.440 5.863 -6.079 1.00 0.00 N ATOM 300 CA LEU A 22 0.461 5.291 -5.195 1.00 0.00 C ATOM 301 C LEU A 22 0.080 3.882 -4.977 1.00 0.00 C ATOM 302 O LEU A 22 -1.091 3.559 -4.799 1.00 0.00 O ATOM 303 CB LEU A 22 0.506 6.003 -3.874 1.00 0.00 C ATOM 304 CG LEU A 22 1.296 7.301 -3.798 1.00 0.00 C ATOM 305 CD1 LEU A 22 0.548 8.461 -4.376 1.00 0.00 C ATOM 306 CD2 LEU A 22 1.745 7.577 -2.382 1.00 0.00 C ATOM 0 H LEU A 22 -1.385 5.954 -5.706 1.00 0.00 H new ATOM 0 HA LEU A 22 1.455 5.368 -5.636 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.520 6.216 -3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.919 5.315 -3.136 1.00 0.00 H new ATOM 0 HG LEU A 22 2.185 7.172 -4.415 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.156 9.362 -4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.326 8.264 -5.425 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.384 8.603 -3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.308 8.510 -2.354 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.873 7.659 -1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.379 6.761 -2.036 1.00 0.00 H new ATOM 318 N VAL A 23 1.037 3.074 -5.019 1.00 0.00 N ATOM 319 CA VAL A 23 0.876 1.654 -4.830 1.00 0.00 C ATOM 320 C VAL A 23 1.438 1.273 -3.483 1.00 0.00 C ATOM 321 O VAL A 23 2.172 2.060 -2.876 1.00 0.00 O ATOM 322 CB VAL A 23 1.589 0.830 -5.943 1.00 0.00 C ATOM 323 CG1 VAL A 23 0.999 1.133 -7.312 1.00 0.00 C ATOM 324 CG2 VAL A 23 3.098 1.075 -5.942 1.00 0.00 C ATOM 0 H VAL A 23 2.001 3.359 -5.190 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.188 1.424 -4.883 1.00 0.00 H new ATOM 0 HB VAL A 23 1.421 -0.224 -5.724 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.516 0.544 -8.069 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.061 0.879 -7.316 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.119 2.194 -7.533 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.563 0.484 -6.731 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.295 2.133 -6.117 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.513 0.783 -4.977 1.00 0.00 H new ATOM 334 N CYS A 24 1.122 0.105 -3.024 1.00 0.00 N ATOM 335 CA CYS A 24 1.612 -0.356 -1.765 1.00 0.00 C ATOM 336 C CYS A 24 2.847 -1.191 -2.002 1.00 0.00 C ATOM 337 O CYS A 24 2.890 -2.013 -2.930 1.00 0.00 O ATOM 338 CB CYS A 24 0.550 -1.184 -1.050 1.00 0.00 C ATOM 339 SG CYS A 24 1.072 -1.814 0.563 1.00 0.00 S ATOM 0 H CYS A 24 0.517 -0.556 -3.511 1.00 0.00 H new ATOM 0 HA CYS A 24 1.857 0.499 -1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.344 -0.574 -0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.272 -2.025 -1.685 1.00 0.00 H new ATOM 344 N SER A 25 3.851 -0.974 -1.226 1.00 0.00 N ATOM 345 CA SER A 25 5.032 -1.710 -1.346 1.00 0.00 C ATOM 346 C SER A 25 4.895 -2.992 -0.546 1.00 0.00 C ATOM 347 O SER A 25 4.387 -2.997 0.570 1.00 0.00 O ATOM 348 CB SER A 25 6.233 -0.891 -0.902 1.00 0.00 C ATOM 349 OG SER A 25 7.456 -1.533 -1.228 1.00 0.00 O ATOM 0 H SER A 25 3.862 -0.271 -0.487 1.00 0.00 H new ATOM 0 HA SER A 25 5.200 -1.965 -2.392 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.200 0.090 -1.376 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.184 -0.727 0.174 1.00 0.00 H new ATOM 0 HG SER A 25 8.045 -1.533 -0.444 1.00 0.00 H new ATOM 355 N ARG A 26 5.385 -4.043 -1.098 1.00 0.00 N ATOM 356 CA ARG A 26 5.236 -5.361 -0.548 1.00 0.00 C ATOM 357 C ARG A 26 6.360 -5.628 0.408 1.00 0.00 C ATOM 358 O ARG A 26 6.153 -6.102 1.520 1.00 0.00 O ATOM 359 CB ARG A 26 5.275 -6.355 -1.689 1.00 0.00 C ATOM 360 CG ARG A 26 5.173 -7.818 -1.296 1.00 0.00 C ATOM 361 CD ARG A 26 5.182 -8.717 -2.531 1.00 0.00 C ATOM 362 NE ARG A 26 6.348 -8.456 -3.404 1.00 0.00 N ATOM 363 CZ ARG A 26 7.164 -9.392 -3.924 1.00 0.00 C ATOM 364 NH1 ARG A 26 6.979 -10.679 -3.647 1.00 0.00 N ATOM 365 NH2 ARG A 26 8.161 -9.026 -4.725 1.00 0.00 N ATOM 0 H ARG A 26 5.917 -4.020 -1.968 1.00 0.00 H new ATOM 0 HA ARG A 26 4.291 -5.450 -0.012 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.459 -6.125 -2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.204 -6.210 -2.240 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.005 -8.082 -0.643 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.257 -7.983 -0.728 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.191 -9.761 -2.218 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.264 -8.562 -3.098 1.00 0.00 H new ATOM 0 HE ARG A 26 6.551 -7.483 -3.631 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.214 -10.964 -3.036 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.602 -11.381 -4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.305 -8.040 -4.943 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.782 -9.731 -5.121 1.00 0.00 H new ATOM 379 N LYS A 27 7.549 -5.292 -0.026 1.00 0.00 N ATOM 380 CA LYS A 27 8.734 -5.507 0.761 1.00 0.00 C ATOM 381 C LYS A 27 8.874 -4.452 1.839 1.00 0.00 C ATOM 382 O LYS A 27 9.484 -4.691 2.881 1.00 0.00 O ATOM 383 CB LYS A 27 9.972 -5.507 -0.141 1.00 0.00 C ATOM 384 CG LYS A 27 10.007 -6.638 -1.164 1.00 0.00 C ATOM 385 CD LYS A 27 10.054 -7.987 -0.477 1.00 0.00 C ATOM 386 CE LYS A 27 10.174 -9.130 -1.466 1.00 0.00 C ATOM 387 NZ LYS A 27 10.270 -10.426 -0.774 1.00 0.00 N ATOM 0 H LYS A 27 7.721 -4.862 -0.935 1.00 0.00 H new ATOM 0 HA LYS A 27 8.646 -6.478 1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.022 -4.555 -0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.862 -5.572 0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.127 -6.582 -1.804 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.878 -6.523 -1.809 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.900 -8.013 0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.153 -8.120 0.121 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.309 -9.132 -2.129 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.055 -8.982 -2.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.351 -11.189 -1.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.109 -10.430 -0.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.418 -10.575 -0.197 1.00 0.00 H new ATOM 401 N THR A 28 8.298 -3.298 1.617 1.00 0.00 N ATOM 402 CA THR A 28 8.482 -2.227 2.593 1.00 0.00 C ATOM 403 C THR A 28 7.216 -1.735 3.301 1.00 0.00 C ATOM 404 O THR A 28 7.301 -0.919 4.211 1.00 0.00 O ATOM 405 CB THR A 28 9.359 -1.079 2.062 1.00 0.00 C ATOM 406 OG1 THR A 28 9.052 -0.811 0.688 1.00 0.00 O ATOM 407 CG2 THR A 28 10.829 -1.426 2.193 1.00 0.00 C ATOM 0 H THR A 28 7.719 -3.070 0.809 1.00 0.00 H new ATOM 0 HA THR A 28 9.039 -2.713 3.394 1.00 0.00 H new ATOM 0 HB THR A 28 9.150 -0.190 2.657 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.616 -0.078 0.364 1.00 0.00 H new ATOM 0 HG21 THR A 28 11.433 -0.602 1.812 1.00 0.00 H new ATOM 0 HG22 THR A 28 11.070 -1.598 3.242 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.043 -2.328 1.619 1.00 0.00 H new ATOM 415 N ARG A 29 6.059 -2.250 2.895 1.00 0.00 N ATOM 416 CA ARG A 29 4.761 -1.982 3.530 1.00 0.00 C ATOM 417 C ARG A 29 4.316 -0.482 3.529 1.00 0.00 C ATOM 418 O ARG A 29 3.311 -0.128 4.136 1.00 0.00 O ATOM 419 CB ARG A 29 4.770 -2.613 4.919 1.00 0.00 C ATOM 420 CG ARG A 29 3.459 -2.650 5.646 1.00 0.00 C ATOM 421 CD ARG A 29 3.586 -3.534 6.844 1.00 0.00 C ATOM 422 NE ARG A 29 3.751 -4.948 6.463 1.00 0.00 N ATOM 423 CZ ARG A 29 3.141 -5.983 7.054 1.00 0.00 C ATOM 424 NH1 ARG A 29 2.308 -5.789 8.067 1.00 0.00 N ATOM 425 NH2 ARG A 29 3.360 -7.211 6.616 1.00 0.00 N ATOM 0 H ARG A 29 5.990 -2.881 2.097 1.00 0.00 H new ATOM 0 HA ARG A 29 3.987 -2.446 2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.138 -3.635 4.827 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.487 -2.070 5.535 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.170 -1.644 5.951 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.674 -3.021 4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.440 -3.216 7.442 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.701 -3.427 7.471 1.00 0.00 H new ATOM 0 HE ARG A 29 4.380 -5.155 5.687 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.126 -4.844 8.404 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.849 -6.585 8.509 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.992 -7.367 5.831 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.897 -8.002 7.064 1.00 0.00 H new ATOM 439 N TRP A 30 5.047 0.375 2.858 1.00 0.00 N ATOM 440 CA TRP A 30 4.607 1.749 2.690 1.00 0.00 C ATOM 441 C TRP A 30 4.207 1.979 1.280 1.00 0.00 C ATOM 442 O TRP A 30 4.381 1.114 0.425 1.00 0.00 O ATOM 443 CB TRP A 30 5.631 2.812 3.159 1.00 0.00 C ATOM 444 CG TRP A 30 6.993 2.797 2.505 1.00 0.00 C ATOM 445 CD1 TRP A 30 7.300 3.161 1.222 1.00 0.00 C ATOM 446 CD2 TRP A 30 8.237 2.464 3.129 1.00 0.00 C ATOM 447 NE1 TRP A 30 8.654 3.049 1.006 1.00 0.00 N ATOM 448 CE2 TRP A 30 9.250 2.624 2.163 1.00 0.00 C ATOM 449 CE3 TRP A 30 8.591 2.035 4.410 1.00 0.00 C ATOM 450 CZ2 TRP A 30 10.590 2.373 2.443 1.00 0.00 C ATOM 451 CZ3 TRP A 30 9.919 1.788 4.687 1.00 0.00 C ATOM 452 CH2 TRP A 30 10.904 1.958 3.707 1.00 0.00 C ATOM 0 H TRP A 30 5.942 0.154 2.421 1.00 0.00 H new ATOM 0 HA TRP A 30 3.748 1.878 3.348 1.00 0.00 H new ATOM 0 HB2 TRP A 30 5.192 3.797 3.001 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.771 2.694 4.234 1.00 0.00 H new ATOM 0 HD1 TRP A 30 6.582 3.489 0.485 1.00 0.00 H new ATOM 0 HE1 TRP A 30 9.134 3.249 0.129 1.00 0.00 H new ATOM 0 HE3 TRP A 30 7.837 1.899 5.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 11.353 2.501 1.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.204 1.458 5.675 1.00 0.00 H new ATOM 0 HH2 TRP A 30 11.936 1.757 3.955 1.00 0.00 H new ATOM 463 N CYS A 31 3.709 3.112 1.027 1.00 0.00 N ATOM 464 CA CYS A 31 3.239 3.449 -0.248 1.00 0.00 C ATOM 465 C CYS A 31 4.346 4.063 -1.118 1.00 0.00 C ATOM 466 O CYS A 31 5.221 4.784 -0.636 1.00 0.00 O ATOM 467 CB CYS A 31 2.039 4.363 -0.107 1.00 0.00 C ATOM 468 SG CYS A 31 0.458 3.511 0.230 1.00 0.00 S ATOM 0 H CYS A 31 3.612 3.855 1.719 1.00 0.00 H new ATOM 0 HA CYS A 31 2.925 2.544 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.232 5.071 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.934 4.944 -1.023 1.00 0.00 H new ATOM 473 N LYS A 32 4.340 3.733 -2.380 1.00 0.00 N ATOM 474 CA LYS A 32 5.324 4.256 -3.308 1.00 0.00 C ATOM 475 C LYS A 32 4.719 5.350 -4.132 1.00 0.00 C ATOM 476 O LYS A 32 3.562 5.245 -4.552 1.00 0.00 O ATOM 477 CB LYS A 32 5.847 3.173 -4.229 1.00 0.00 C ATOM 478 CG LYS A 32 6.611 2.068 -3.548 1.00 0.00 C ATOM 479 CD LYS A 32 7.883 2.580 -2.898 1.00 0.00 C ATOM 480 CE LYS A 32 8.737 1.436 -2.376 1.00 0.00 C ATOM 481 NZ LYS A 32 9.127 0.502 -3.459 1.00 0.00 N ATOM 0 H LYS A 32 3.660 3.098 -2.800 1.00 0.00 H new ATOM 0 HA LYS A 32 6.157 4.646 -2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.004 2.735 -4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.494 3.634 -4.976 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.979 1.601 -2.792 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.860 1.296 -4.276 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.454 3.162 -3.621 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.630 3.251 -2.077 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.633 1.838 -1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.187 0.893 -1.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.945 -0.062 -3.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.331 -0.131 -3.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.379 1.043 -4.310 1.00 0.00 H new ATOM 495 N TRP A 33 5.499 6.359 -4.409 1.00 0.00 N ATOM 496 CA TRP A 33 5.029 7.516 -5.135 1.00 0.00 C ATOM 497 C TRP A 33 4.916 7.171 -6.623 1.00 0.00 C ATOM 498 O TRP A 33 5.489 6.178 -7.080 1.00 0.00 O ATOM 499 CB TRP A 33 5.967 8.717 -4.893 1.00 0.00 C ATOM 500 CG TRP A 33 5.382 10.039 -5.308 1.00 0.00 C ATOM 501 CD1 TRP A 33 5.719 10.785 -6.390 1.00 0.00 C ATOM 502 CD2 TRP A 33 4.337 10.755 -4.641 1.00 0.00 C ATOM 503 NE1 TRP A 33 4.954 11.924 -6.436 1.00 0.00 N ATOM 504 CE2 TRP A 33 4.100 11.928 -5.373 1.00 0.00 C ATOM 505 CE3 TRP A 33 3.586 10.519 -3.493 1.00 0.00 C ATOM 506 CZ2 TRP A 33 3.141 12.858 -4.994 1.00 0.00 C ATOM 507 CZ3 TRP A 33 2.633 11.442 -3.115 1.00 0.00 C ATOM 508 CH2 TRP A 33 2.418 12.599 -3.865 1.00 0.00 C ATOM 0 H TRP A 33 6.481 6.406 -4.139 1.00 0.00 H new ATOM 0 HA TRP A 33 4.040 7.801 -4.776 1.00 0.00 H new ATOM 0 HB2 TRP A 33 6.221 8.760 -3.834 1.00 0.00 H new ATOM 0 HB3 TRP A 33 6.897 8.555 -5.438 1.00 0.00 H new ATOM 0 HD1 TRP A 33 6.479 10.521 -7.111 1.00 0.00 H new ATOM 0 HE1 TRP A 33 5.015 12.650 -7.150 1.00 0.00 H new ATOM 0 HE3 TRP A 33 3.747 9.626 -2.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 2.973 13.755 -5.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 2.045 11.267 -2.226 1.00 0.00 H new ATOM 0 HH2 TRP A 33 1.664 13.304 -3.546 1.00 0.00 H new