USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 3 ASN : amide:sc= 0.683 K(o=0.68,f=-6.5!) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.393 F(o=-2.4,f=-0.39) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 54:sc= 1.16 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.00077) USER MOD Single : A 14 GLN : amide:sc= -0.534 X(o=-0.53,f=-0.73) USER MOD Single : A 15 HIS : no HE2:sc= -0.165 X(o=-0.16,f=-0.54) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -48:sc= 0.266 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 3 11.046 -3.682 0.740 1.00 0.00 N ATOM 24 CA ASN A 3 10.712 -4.776 -0.158 1.00 0.00 C ATOM 25 C ASN A 3 9.332 -4.548 -0.763 1.00 0.00 C ATOM 26 O ASN A 3 8.372 -4.264 -0.045 1.00 0.00 O ATOM 27 CB ASN A 3 10.772 -6.108 0.595 1.00 0.00 C ATOM 28 CG ASN A 3 10.532 -7.312 -0.296 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.439 -7.507 -0.822 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.559 -8.127 -0.475 1.00 0.00 N ATOM 0 HA ASN A 3 11.438 -4.813 -0.970 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.748 -6.205 1.070 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.029 -6.101 1.392 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.459 -8.951 -1.067 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.451 -7.931 -0.021 1.00 0.00 H new ATOM 37 N PHE A 4 9.242 -4.647 -2.086 1.00 0.00 N ATOM 38 CA PHE A 4 7.985 -4.427 -2.797 1.00 0.00 C ATOM 39 C PHE A 4 6.890 -5.384 -2.339 1.00 0.00 C ATOM 40 O PHE A 4 5.819 -4.950 -1.915 1.00 0.00 O ATOM 41 CB PHE A 4 8.191 -4.570 -4.308 1.00 0.00 C ATOM 42 CG PHE A 4 6.909 -4.505 -5.092 1.00 0.00 C ATOM 43 CD1 PHE A 4 6.076 -3.402 -4.997 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.530 -5.557 -5.909 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.892 -3.350 -5.703 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.347 -5.509 -6.620 1.00 0.00 C ATOM 47 CZ PHE A 4 4.527 -4.404 -6.516 1.00 0.00 C ATOM 0 H PHE A 4 10.029 -4.880 -2.691 1.00 0.00 H new ATOM 0 HA PHE A 4 7.663 -3.412 -2.565 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.860 -3.781 -4.653 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.686 -5.520 -4.512 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.357 -2.574 -4.363 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.167 -6.425 -5.991 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.251 -2.485 -5.620 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.064 -6.335 -7.256 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.601 -4.364 -7.070 1.00 0.00 H new ATOM 57 N GLN A 5 7.155 -6.679 -2.436 1.00 0.00 N ATOM 58 CA GLN A 5 6.178 -7.689 -2.045 1.00 0.00 C ATOM 59 C GLN A 5 5.811 -7.549 -0.575 1.00 0.00 C ATOM 60 O GLN A 5 4.641 -7.658 -0.207 1.00 0.00 O ATOM 61 CB GLN A 5 6.701 -9.092 -2.337 1.00 0.00 C ATOM 62 CG GLN A 5 7.013 -9.313 -3.807 1.00 0.00 C ATOM 63 CD GLN A 5 5.795 -9.222 -4.716 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.599 -9.239 -4.142 1.00 0.00 O flip ATOM 65 NE2 GLN A 5 5.933 -9.158 -5.939 1.00 0.00 N flip ATOM 0 H GLN A 5 8.037 -7.056 -2.782 1.00 0.00 H new ATOM 0 HA GLN A 5 5.277 -7.531 -2.637 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.602 -9.268 -1.749 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.961 -9.824 -2.014 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.749 -8.576 -4.127 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.472 -10.294 -3.928 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.868 -9.147 -6.347 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.112 -9.116 -6.543 1.00 0.00 H new ATOM 74 N SER A 6 6.811 -7.281 0.254 1.00 0.00 N ATOM 75 CA SER A 6 6.590 -7.097 1.679 1.00 0.00 C ATOM 76 C SER A 6 5.642 -5.923 1.901 1.00 0.00 C ATOM 77 O SER A 6 4.688 -6.016 2.677 1.00 0.00 O ATOM 78 CB SER A 6 7.921 -6.857 2.397 1.00 0.00 C ATOM 79 OG SER A 6 7.734 -6.662 3.789 1.00 0.00 O ATOM 0 H SER A 6 7.784 -7.186 -0.038 1.00 0.00 H new ATOM 0 HA SER A 6 6.139 -7.999 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.582 -7.708 2.234 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.414 -5.984 1.969 1.00 0.00 H new ATOM 0 HG SER A 6 8.602 -6.513 4.218 1.00 0.00 H new ATOM 85 N CYS A 7 5.896 -4.826 1.194 1.00 0.00 N ATOM 86 CA CYS A 7 5.062 -3.638 1.289 1.00 0.00 C ATOM 87 C CYS A 7 3.648 -3.951 0.807 1.00 0.00 C ATOM 88 O CYS A 7 2.665 -3.611 1.467 1.00 0.00 O ATOM 89 CB CYS A 7 5.663 -2.503 0.459 1.00 0.00 C ATOM 90 SG CYS A 7 4.735 -0.940 0.550 1.00 0.00 S ATOM 0 H CYS A 7 6.679 -4.738 0.546 1.00 0.00 H new ATOM 0 HA CYS A 7 5.017 -3.323 2.331 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.685 -2.326 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.718 -2.820 -0.583 1.00 0.00 H new ATOM 95 N TRP A 8 3.563 -4.626 -0.338 1.00 0.00 N ATOM 96 CA TRP A 8 2.286 -5.014 -0.917 1.00 0.00 C ATOM 97 C TRP A 8 1.468 -5.805 0.094 1.00 0.00 C ATOM 98 O TRP A 8 0.305 -5.498 0.340 1.00 0.00 O ATOM 99 CB TRP A 8 2.526 -5.857 -2.172 1.00 0.00 C ATOM 100 CG TRP A 8 1.270 -6.235 -2.896 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.556 -7.389 -2.757 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.592 -5.462 -3.892 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.533 -7.372 -3.587 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.532 -6.202 -4.300 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.825 -4.215 -4.471 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.422 -5.732 -5.263 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.055 -3.751 -5.428 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.166 -4.507 -5.816 1.00 0.00 C ATOM 0 H TRP A 8 4.374 -4.916 -0.885 1.00 0.00 H new ATOM 0 HA TRP A 8 1.731 -4.116 -1.188 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.174 -5.303 -2.852 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.060 -6.765 -1.892 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.812 -8.198 -2.089 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.232 -8.111 -3.662 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.679 -3.623 -4.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.282 -6.313 -5.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.117 -2.788 -5.885 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.836 -4.116 -6.568 1.00 0.00 H new ATOM 119 N ALA A 9 2.096 -6.816 0.684 1.00 0.00 N ATOM 120 CA ALA A 9 1.441 -7.654 1.678 1.00 0.00 C ATOM 121 C ALA A 9 1.032 -6.841 2.899 1.00 0.00 C ATOM 122 O ALA A 9 -0.046 -7.044 3.452 1.00 0.00 O ATOM 123 CB ALA A 9 2.354 -8.796 2.084 1.00 0.00 C ATOM 0 H ALA A 9 3.063 -7.075 0.489 1.00 0.00 H new ATOM 0 HA ALA A 9 0.536 -8.066 1.231 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.853 -9.416 2.828 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.592 -9.401 1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.274 -8.393 2.508 1.00 0.00 H new ATOM 129 N THR A 10 1.892 -5.914 3.305 1.00 0.00 N ATOM 130 CA THR A 10 1.619 -5.059 4.452 1.00 0.00 C ATOM 131 C THR A 10 0.343 -4.247 4.224 1.00 0.00 C ATOM 132 O THR A 10 -0.549 -4.202 5.074 1.00 0.00 O ATOM 133 CB THR A 10 2.806 -4.106 4.715 1.00 0.00 C ATOM 134 OG1 THR A 10 4.001 -4.868 4.950 1.00 0.00 O ATOM 135 CG2 THR A 10 2.539 -3.200 5.907 1.00 0.00 C ATOM 0 H THR A 10 2.789 -5.736 2.853 1.00 0.00 H new ATOM 0 HA THR A 10 1.481 -5.697 5.325 1.00 0.00 H new ATOM 0 HB THR A 10 2.933 -3.479 3.832 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.145 -5.489 4.206 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.394 -2.543 6.063 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.650 -2.599 5.715 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.381 -3.808 6.798 1.00 0.00 H new ATOM 143 N CYS A 11 0.257 -3.620 3.064 1.00 0.00 N ATOM 144 CA CYS A 11 -0.902 -2.818 2.708 1.00 0.00 C ATOM 145 C CYS A 11 -2.124 -3.699 2.457 1.00 0.00 C ATOM 146 O CYS A 11 -3.248 -3.336 2.807 1.00 0.00 O ATOM 147 CB CYS A 11 -0.586 -1.982 1.471 1.00 0.00 C ATOM 148 SG CYS A 11 0.889 -0.933 1.651 1.00 0.00 S ATOM 0 H CYS A 11 0.982 -3.651 2.347 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.135 -2.155 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.445 -2.648 0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.444 -1.350 1.242 1.00 0.00 H new ATOM 153 N GLN A 12 -1.889 -4.851 1.844 1.00 0.00 N ATOM 154 CA GLN A 12 -2.942 -5.804 1.517 1.00 0.00 C ATOM 155 C GLN A 12 -3.577 -6.394 2.775 1.00 0.00 C ATOM 156 O GLN A 12 -4.790 -6.590 2.834 1.00 0.00 O ATOM 157 CB GLN A 12 -2.356 -6.922 0.652 1.00 0.00 C ATOM 158 CG GLN A 12 -3.355 -7.978 0.220 1.00 0.00 C ATOM 159 CD GLN A 12 -2.689 -9.123 -0.517 1.00 0.00 C ATOM 160 OE1 GLN A 12 -1.797 -9.786 0.017 1.00 0.00 O ATOM 161 NE2 GLN A 12 -3.110 -9.362 -1.747 1.00 0.00 N ATOM 0 H GLN A 12 -0.958 -5.153 1.558 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.725 -5.279 0.970 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.909 -6.478 -0.238 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.551 -7.407 1.205 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.875 -8.365 1.096 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.108 -7.523 -0.423 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.851 -8.790 -2.153 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.694 -10.118 -2.290 1.00 0.00 H new ATOM 170 N ALA A 13 -2.747 -6.697 3.763 1.00 0.00 N ATOM 171 CA ALA A 13 -3.216 -7.292 5.010 1.00 0.00 C ATOM 172 C ALA A 13 -4.041 -6.313 5.842 1.00 0.00 C ATOM 173 O ALA A 13 -5.129 -6.655 6.310 1.00 0.00 O ATOM 174 CB ALA A 13 -2.039 -7.811 5.823 1.00 0.00 C ATOM 0 H ALA A 13 -1.740 -6.540 3.726 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.868 -8.124 4.746 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.404 -8.252 6.751 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.504 -8.567 5.248 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.365 -6.986 6.054 1.00 0.00 H new ATOM 180 N GLN A 14 -3.520 -5.108 6.040 1.00 0.00 N ATOM 181 CA GLN A 14 -4.216 -4.102 6.839 1.00 0.00 C ATOM 182 C GLN A 14 -5.467 -3.580 6.145 1.00 0.00 C ATOM 183 O GLN A 14 -6.557 -3.597 6.720 1.00 0.00 O ATOM 184 CB GLN A 14 -3.300 -2.925 7.165 1.00 0.00 C ATOM 185 CG GLN A 14 -2.417 -3.132 8.383 1.00 0.00 C ATOM 186 CD GLN A 14 -1.215 -4.013 8.114 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.335 -5.227 7.946 1.00 0.00 O ATOM 188 NE2 GLN A 14 -0.046 -3.402 8.054 1.00 0.00 N ATOM 0 H GLN A 14 -2.623 -4.803 5.662 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.514 -4.599 7.762 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.665 -2.725 6.302 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.912 -2.037 7.323 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.074 -2.162 8.742 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.011 -3.576 9.182 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.011 -2.394 8.199 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.800 -3.938 7.863 1.00 0.00 H new ATOM 197 N HIS A 15 -5.307 -3.096 4.921 1.00 0.00 N ATOM 198 CA HIS A 15 -6.425 -2.543 4.172 1.00 0.00 C ATOM 199 C HIS A 15 -7.321 -3.642 3.617 1.00 0.00 C ATOM 200 O HIS A 15 -6.847 -4.655 3.103 1.00 0.00 O ATOM 201 CB HIS A 15 -5.915 -1.620 3.064 1.00 0.00 C ATOM 202 CG HIS A 15 -5.051 -0.518 3.600 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.443 0.298 4.635 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.796 -0.130 3.271 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.471 1.139 4.924 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.456 0.902 4.114 1.00 0.00 N ATOM 0 H HIS A 15 -4.415 -3.075 4.427 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.035 -1.951 4.854 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.348 -2.204 2.339 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.764 -1.189 2.533 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -6.347 0.258 5.106 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.178 -0.552 2.492 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.500 1.895 5.694 1.00 0.00 H new ATOM 215 N SER A 16 -8.620 -3.432 3.751 1.00 0.00 N ATOM 216 CA SER A 16 -9.616 -4.388 3.298 1.00 0.00 C ATOM 217 C SER A 16 -9.906 -4.225 1.802 1.00 0.00 C ATOM 218 O SER A 16 -8.986 -4.088 0.996 1.00 0.00 O ATOM 219 CB SER A 16 -10.886 -4.201 4.128 1.00 0.00 C ATOM 220 OG SER A 16 -10.576 -4.147 5.511 1.00 0.00 O ATOM 0 H SER A 16 -9.014 -2.593 4.177 1.00 0.00 H new ATOM 0 HA SER A 16 -9.234 -5.400 3.437 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.391 -3.283 3.827 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.576 -5.023 3.936 1.00 0.00 H new ATOM 0 HG SER A 16 -11.401 -4.025 6.027 1.00 0.00 H new ATOM 226 N ILE A 17 -11.187 -4.239 1.434 1.00 0.00 N ATOM 227 CA ILE A 17 -11.596 -4.100 0.033 1.00 0.00 C ATOM 228 C ILE A 17 -11.332 -2.693 -0.504 1.00 0.00 C ATOM 229 O ILE A 17 -11.655 -2.383 -1.650 1.00 0.00 O ATOM 230 CB ILE A 17 -13.092 -4.425 -0.153 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.965 -3.387 0.555 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.392 -5.816 0.374 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.446 -3.544 0.280 1.00 0.00 C ATOM 0 H ILE A 17 -11.963 -4.345 2.088 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.994 -4.814 -0.529 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.323 -4.394 -1.218 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.795 -3.455 1.630 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.651 -2.390 0.245 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.451 -6.036 0.238 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.796 -6.548 -0.171 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.145 -5.865 1.434 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.999 -2.773 0.816 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.630 -3.445 -0.790 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.776 -4.527 0.616 1.00 0.00 H new ATOM 245 N TYR A 18 -10.744 -1.850 0.323 1.00 0.00 N ATOM 246 CA TYR A 18 -10.438 -0.484 -0.069 1.00 0.00 C ATOM 247 C TYR A 18 -8.985 -0.387 -0.517 1.00 0.00 C ATOM 248 O TYR A 18 -8.530 0.662 -0.976 1.00 0.00 O ATOM 249 CB TYR A 18 -10.695 0.486 1.089 1.00 0.00 C ATOM 250 CG TYR A 18 -12.149 0.597 1.514 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.860 -0.507 1.973 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.804 1.822 1.469 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.179 -0.392 2.369 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.121 1.944 1.866 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.804 0.836 2.315 1.00 0.00 C ATOM 256 OH TYR A 18 -16.118 0.954 2.713 1.00 0.00 O ATOM 0 H TYR A 18 -10.467 -2.087 1.276 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.090 -0.209 -0.898 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.103 0.170 1.948 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.338 1.475 0.802 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.373 -1.470 2.021 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.273 2.694 1.117 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.718 -1.260 2.719 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.613 2.904 1.824 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.407 1.885 2.614 1.00 0.00 H new ATOM 266 N PHE A 19 -8.271 -1.503 -0.393 1.00 0.00 N ATOM 267 CA PHE A 19 -6.873 -1.581 -0.794 1.00 0.00 C ATOM 268 C PHE A 19 -6.756 -1.465 -2.308 1.00 0.00 C ATOM 269 O PHE A 19 -7.371 -2.236 -3.046 1.00 0.00 O ATOM 270 CB PHE A 19 -6.268 -2.910 -0.321 1.00 0.00 C ATOM 271 CG PHE A 19 -4.911 -3.218 -0.889 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.805 -2.465 -0.539 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.749 -4.276 -1.765 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.557 -2.762 -1.059 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.506 -4.578 -2.288 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.408 -3.820 -1.934 1.00 0.00 C ATOM 0 H PHE A 19 -8.645 -2.373 -0.014 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.326 -0.758 -0.335 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.197 -2.895 0.767 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.950 -3.719 -0.585 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.916 -1.638 0.146 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.604 -4.873 -2.044 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.700 -2.167 -0.781 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.394 -5.406 -2.973 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.435 -4.054 -2.340 1.00 0.00 H new ATOM 286 N ARG A 20 -5.963 -0.510 -2.766 1.00 0.00 N ATOM 287 CA ARG A 20 -5.766 -0.314 -4.188 1.00 0.00 C ATOM 288 C ARG A 20 -4.454 -0.953 -4.619 1.00 0.00 C ATOM 289 O ARG A 20 -4.440 -2.032 -5.205 1.00 0.00 O ATOM 290 CB ARG A 20 -5.772 1.178 -4.530 1.00 0.00 C ATOM 291 CG ARG A 20 -5.677 1.465 -6.021 1.00 0.00 C ATOM 292 CD ARG A 20 -6.827 0.827 -6.789 1.00 0.00 C ATOM 293 NE ARG A 20 -8.132 1.280 -6.309 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.619 2.509 -6.487 1.00 0.00 C ATOM 295 NH1 ARG A 20 -7.948 3.403 -7.204 1.00 0.00 N ATOM 296 NH2 ARG A 20 -9.794 2.825 -5.959 1.00 0.00 N ATOM 0 H ARG A 20 -5.447 0.139 -2.172 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.585 -0.790 -4.727 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.685 1.627 -4.140 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.937 1.661 -4.022 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.682 2.542 -6.186 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.729 1.088 -6.405 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.729 1.064 -7.848 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.765 -0.257 -6.698 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.710 0.609 -5.803 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.053 3.152 -7.624 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.328 4.341 -7.335 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.316 2.131 -5.423 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.176 3.762 -6.089 1.00 0.00 H new ATOM 310 N ARG A 21 -3.353 -0.291 -4.310 1.00 0.00 N ATOM 311 CA ARG A 21 -2.038 -0.804 -4.647 1.00 0.00 C ATOM 312 C ARG A 21 -1.045 -0.475 -3.545 1.00 0.00 C ATOM 313 O ARG A 21 -1.363 0.263 -2.612 1.00 0.00 O ATOM 314 CB ARG A 21 -1.554 -0.252 -5.991 1.00 0.00 C ATOM 315 CG ARG A 21 -1.476 1.264 -6.058 1.00 0.00 C ATOM 316 CD ARG A 21 -0.953 1.723 -7.407 1.00 0.00 C ATOM 317 NE ARG A 21 -0.861 3.178 -7.506 1.00 0.00 N ATOM 318 CZ ARG A 21 -0.461 3.824 -8.602 1.00 0.00 C ATOM 319 NH1 ARG A 21 -0.106 3.143 -9.686 1.00 0.00 N ATOM 320 NH2 ARG A 21 -0.418 5.150 -8.611 1.00 0.00 N ATOM 0 H ARG A 21 -3.344 0.606 -3.825 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.112 -1.888 -4.740 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.568 -0.664 -6.205 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.223 -0.604 -6.776 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.464 1.691 -5.883 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.824 1.633 -5.266 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.031 1.287 -7.579 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.609 1.349 -8.194 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.118 3.732 -6.689 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.139 2.124 -9.681 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.200 3.640 -10.523 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.691 5.675 -7.780 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.112 5.645 -9.449 1.00 0.00 H new ATOM 334 N ALA A 22 0.149 -1.024 -3.662 1.00 0.00 N ATOM 335 CA ALA A 22 1.200 -0.796 -2.691 1.00 0.00 C ATOM 336 C ALA A 22 2.537 -0.669 -3.395 1.00 0.00 C ATOM 337 O ALA A 22 2.757 -1.289 -4.438 1.00 0.00 O ATOM 338 CB ALA A 22 1.237 -1.920 -1.672 1.00 0.00 C ATOM 0 H ALA A 22 0.416 -1.639 -4.431 1.00 0.00 H new ATOM 0 HA ALA A 22 0.993 0.134 -2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.032 -1.731 -0.951 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.280 -1.971 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.425 -2.866 -2.180 1.00 0.00 H new ATOM 344 N PHE A 23 3.416 0.135 -2.829 1.00 0.00 N ATOM 345 CA PHE A 23 4.738 0.352 -3.394 1.00 0.00 C ATOM 346 C PHE A 23 5.637 0.988 -2.351 1.00 0.00 C ATOM 347 O PHE A 23 5.156 1.500 -1.341 1.00 0.00 O ATOM 348 CB PHE A 23 4.663 1.237 -4.652 1.00 0.00 C ATOM 349 CG PHE A 23 4.116 2.626 -4.421 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.892 3.611 -3.825 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.822 2.943 -4.805 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.388 4.881 -3.617 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.314 4.212 -4.599 1.00 0.00 C ATOM 354 CZ PHE A 23 3.098 5.182 -4.005 1.00 0.00 C ATOM 0 H PHE A 23 3.238 0.654 -1.970 1.00 0.00 H new ATOM 0 HA PHE A 23 5.154 -0.611 -3.690 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.662 1.322 -5.079 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.041 0.736 -5.394 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.902 3.382 -3.520 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.204 2.190 -5.270 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.003 5.637 -3.151 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.304 4.445 -4.902 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.702 6.174 -3.844 1.00 0.00 H new ATOM 364 N CYS A 24 6.930 0.974 -2.591 1.00 0.00 N ATOM 365 CA CYS A 24 7.858 1.572 -1.660 1.00 0.00 C ATOM 366 C CYS A 24 8.213 2.972 -2.114 1.00 0.00 C ATOM 367 O CYS A 24 8.684 3.180 -3.233 1.00 0.00 O ATOM 368 CB CYS A 24 9.128 0.735 -1.519 1.00 0.00 C ATOM 369 SG CYS A 24 10.513 1.638 -0.752 1.00 0.00 S ATOM 0 H CYS A 24 7.359 0.558 -3.417 1.00 0.00 H new ATOM 0 HA CYS A 24 7.374 1.615 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.906 -0.149 -0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.434 0.385 -2.505 1.00 0.00 H new ATOM 0 HG CYS A 24 11.548 0.856 -0.669 1.00 0.00 H new ATOM 374 N ASP A 25 7.985 3.921 -1.233 1.00 0.00 N ATOM 375 CA ASP A 25 8.281 5.309 -1.509 1.00 0.00 C ATOM 376 C ASP A 25 9.461 5.737 -0.658 1.00 0.00 C ATOM 377 O ASP A 25 9.404 5.653 0.572 1.00 0.00 O ATOM 378 CB ASP A 25 7.052 6.174 -1.219 1.00 0.00 C ATOM 379 CG ASP A 25 7.314 7.654 -1.399 1.00 0.00 C ATOM 380 OD1 ASP A 25 7.713 8.060 -2.512 1.00 0.00 O ATOM 381 OD2 ASP A 25 7.103 8.417 -0.432 1.00 0.00 O ATOM 0 H ASP A 25 7.590 3.753 -0.308 1.00 0.00 H new ATOM 0 HA ASP A 25 8.537 5.435 -2.561 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.238 5.872 -1.878 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.719 5.991 -0.197 1.00 0.00 H new ATOM 386 N ARG A 26 10.533 6.162 -1.322 1.00 0.00 N ATOM 387 CA ARG A 26 11.758 6.583 -0.655 1.00 0.00 C ATOM 388 C ARG A 26 12.425 5.387 0.022 1.00 0.00 C ATOM 389 O ARG A 26 13.255 4.707 -0.577 1.00 0.00 O ATOM 390 CB ARG A 26 11.453 7.690 0.354 1.00 0.00 C ATOM 391 CG ARG A 26 10.910 8.950 -0.296 1.00 0.00 C ATOM 392 CD ARG A 26 9.980 9.706 0.637 1.00 0.00 C ATOM 393 NE ARG A 26 8.911 10.378 -0.102 1.00 0.00 N ATOM 394 CZ ARG A 26 9.081 11.467 -0.855 1.00 0.00 C ATOM 395 NH1 ARG A 26 10.258 12.082 -0.890 1.00 0.00 N ATOM 396 NH2 ARG A 26 8.064 11.954 -1.555 1.00 0.00 N ATOM 0 H ARG A 26 10.575 6.224 -2.339 1.00 0.00 H new ATOM 0 HA ARG A 26 12.451 6.982 -1.396 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.730 7.322 1.082 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.362 7.934 0.904 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.739 9.596 -0.586 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.375 8.687 -1.209 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.546 9.014 1.359 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.550 10.442 1.204 1.00 0.00 H new ATOM 0 HE ARG A 26 7.971 9.987 -0.037 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.038 11.722 -0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.382 12.914 -1.467 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.153 11.496 -1.517 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.193 12.786 -2.131 1.00 0.00 H new ATOM 410 N SER A 27 12.036 5.120 1.256 1.00 0.00 N ATOM 411 CA SER A 27 12.568 3.993 2.007 1.00 0.00 C ATOM 412 C SER A 27 11.506 3.506 2.989 1.00 0.00 C ATOM 413 O SER A 27 11.810 2.940 4.040 1.00 0.00 O ATOM 414 CB SER A 27 13.853 4.405 2.741 1.00 0.00 C ATOM 415 OG SER A 27 14.536 3.283 3.281 1.00 0.00 O ATOM 0 H SER A 27 11.347 5.674 1.765 1.00 0.00 H new ATOM 0 HA SER A 27 12.821 3.180 1.327 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.511 4.934 2.052 1.00 0.00 H new ATOM 0 HB3 SER A 27 13.606 5.101 3.543 1.00 0.00 H new ATOM 0 HG SER A 27 13.902 2.719 3.771 1.00 0.00 H new ATOM 421 N GLN A 28 10.250 3.732 2.631 1.00 0.00 N ATOM 422 CA GLN A 28 9.127 3.330 3.465 1.00 0.00 C ATOM 423 C GLN A 28 8.003 2.781 2.609 1.00 0.00 C ATOM 424 O GLN A 28 7.834 3.172 1.455 1.00 0.00 O ATOM 425 CB GLN A 28 8.593 4.515 4.273 1.00 0.00 C ATOM 426 CG GLN A 28 9.602 5.143 5.215 1.00 0.00 C ATOM 427 CD GLN A 28 9.052 6.380 5.895 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.109 6.303 6.686 1.00 0.00 O ATOM 429 NE2 GLN A 28 9.621 7.529 5.572 1.00 0.00 N ATOM 0 H GLN A 28 9.982 4.195 1.762 1.00 0.00 H new ATOM 0 HA GLN A 28 9.484 2.559 4.148 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.237 5.279 3.581 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.731 4.184 4.853 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.895 4.414 5.971 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.502 5.405 4.659 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.399 7.545 4.913 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.282 8.399 5.982 1.00 0.00 H new ATOM 438 N CYS A 29 7.233 1.883 3.188 1.00 0.00 N ATOM 439 CA CYS A 29 6.108 1.286 2.496 1.00 0.00 C ATOM 440 C CYS A 29 4.987 2.313 2.346 1.00 0.00 C ATOM 441 O CYS A 29 4.573 2.942 3.326 1.00 0.00 O ATOM 442 CB CYS A 29 5.612 0.064 3.272 1.00 0.00 C ATOM 443 SG CYS A 29 4.207 -0.800 2.504 1.00 0.00 S ATOM 0 H CYS A 29 7.367 1.548 4.142 1.00 0.00 H new ATOM 0 HA CYS A 29 6.424 0.966 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.437 -0.639 3.383 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.324 0.379 4.275 1.00 0.00 H new ATOM 448 N LYS A 30 4.493 2.484 1.130 1.00 0.00 N ATOM 449 CA LYS A 30 3.415 3.423 0.875 1.00 0.00 C ATOM 450 C LYS A 30 2.174 2.656 0.453 1.00 0.00 C ATOM 451 O LYS A 30 2.183 1.930 -0.545 1.00 0.00 O ATOM 452 CB LYS A 30 3.804 4.437 -0.202 1.00 0.00 C ATOM 453 CG LYS A 30 2.768 5.536 -0.390 1.00 0.00 C ATOM 454 CD LYS A 30 2.796 6.537 0.755 1.00 0.00 C ATOM 455 CE LYS A 30 4.078 7.357 0.750 1.00 0.00 C ATOM 456 NZ LYS A 30 4.188 8.229 1.949 1.00 0.00 N ATOM 0 H LYS A 30 4.822 1.984 0.304 1.00 0.00 H new ATOM 0 HA LYS A 30 3.211 3.978 1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.760 4.889 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.948 3.916 -1.148 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.954 6.054 -1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.775 5.092 -0.461 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.937 7.203 0.678 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.705 6.008 1.704 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.937 6.687 0.710 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.111 7.972 -0.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.075 8.769 1.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.383 8.887 1.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.183 7.642 2.807 1.00 0.00 H new ATOM 470 N CYS A 31 1.119 2.797 1.229 1.00 0.00 N ATOM 471 CA CYS A 31 -0.122 2.099 0.957 1.00 0.00 C ATOM 472 C CYS A 31 -1.146 2.993 0.279 1.00 0.00 C ATOM 473 O CYS A 31 -1.388 4.123 0.707 1.00 0.00 O ATOM 474 CB CYS A 31 -0.704 1.554 2.255 1.00 0.00 C ATOM 475 SG CYS A 31 0.377 0.372 3.115 1.00 0.00 S ATOM 0 H CYS A 31 1.096 3.392 2.057 1.00 0.00 H new ATOM 0 HA CYS A 31 0.108 1.280 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.917 2.388 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.656 1.068 2.038 1.00 0.00 H new ATOM 480 N VAL A 32 -1.764 2.468 -0.764 1.00 0.00 N ATOM 481 CA VAL A 32 -2.787 3.193 -1.488 1.00 0.00 C ATOM 482 C VAL A 32 -4.140 2.585 -1.160 1.00 0.00 C ATOM 483 O VAL A 32 -4.336 1.375 -1.306 1.00 0.00 O ATOM 484 CB VAL A 32 -2.540 3.150 -3.002 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.478 4.100 -3.727 1.00 0.00 C ATOM 486 CG2 VAL A 32 -1.088 3.479 -3.295 1.00 0.00 C ATOM 0 H VAL A 32 -1.572 1.535 -1.129 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.761 4.239 -1.183 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.746 2.144 -3.368 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.286 4.054 -4.799 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.511 3.812 -3.531 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.311 5.117 -3.372 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.918 3.447 -4.371 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.858 4.477 -2.921 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.443 2.750 -2.804 1.00 0.00 H new ATOM 496 N PHE A 33 -5.051 3.410 -0.680 1.00 0.00 N ATOM 497 CA PHE A 33 -6.368 2.942 -0.285 1.00 0.00 C ATOM 498 C PHE A 33 -7.348 4.097 -0.225 1.00 0.00 C ATOM 499 O PHE A 33 -6.961 5.239 0.027 1.00 0.00 O ATOM 500 CB PHE A 33 -6.283 2.266 1.089 1.00 0.00 C ATOM 501 CG PHE A 33 -5.839 3.195 2.191 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.496 3.497 2.364 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.766 3.764 3.051 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.087 4.350 3.372 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.362 4.616 4.061 1.00 0.00 C ATOM 506 CZ PHE A 33 -5.021 4.910 4.221 1.00 0.00 C ATOM 0 H PHE A 33 -4.903 4.411 -0.553 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.720 2.224 -1.026 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.260 1.854 1.343 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.589 1.427 1.030 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.761 3.061 1.703 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.815 3.539 2.930 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -3.039 4.578 3.495 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.094 5.052 4.725 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.704 5.577 5.009 1.00 0.00 H new ATOM 516 N VAL A 34 -8.610 3.794 -0.444 1.00 0.00 N ATOM 517 CA VAL A 34 -9.642 4.810 -0.395 1.00 0.00 C ATOM 518 C VAL A 34 -10.358 4.787 0.942 1.00 0.00 C ATOM 519 O VAL A 34 -10.346 3.784 1.658 1.00 0.00 O ATOM 520 CB VAL A 34 -10.676 4.671 -1.525 1.00 0.00 C ATOM 521 CG1 VAL A 34 -10.058 5.067 -2.852 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.232 3.261 -1.580 1.00 0.00 C ATOM 0 H VAL A 34 -8.946 2.855 -0.657 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.131 5.764 -0.528 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.508 5.345 -1.319 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.800 4.964 -3.644 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.722 6.103 -2.802 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.208 4.419 -3.065 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.961 3.189 -2.387 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.420 2.556 -1.760 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.715 3.023 -0.632 1.00 0.00 H new