USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=9 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= 0.179 K(o=0.18,f=-4.3!) USER MOD Single : A 5 GLN : amide:sc= -0.837 K(o=-0.84,f=-2.6!) USER MOD Single : A 6 SER OG : rot -37:sc= -1.36! USER MOD Single : A 10 THR OG1 : rot 71:sc= 1.2 USER MOD Single : A 12 GLN :FLIP amide:sc= -0.0112 F(o=-1.3!,f=-0.011) USER MOD Single : A 14 GLN : amide:sc= -0.0503 K(o=-0.05,f=-0.66) USER MOD Single : A 15 HIS : no HE2:sc= -0.587 X(o=-0.59,f=-0.47) 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= -0.0693 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -146:sc= 0.667 (180deg=0.337) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 3 10.948 -3.513 0.675 1.00 0.00 N ATOM 24 CA ASN A 3 10.645 -4.488 -0.356 1.00 0.00 C ATOM 25 C ASN A 3 9.248 -4.251 -0.916 1.00 0.00 C ATOM 26 O ASN A 3 8.303 -4.008 -0.165 1.00 0.00 O ATOM 27 CB ASN A 3 10.766 -5.896 0.220 1.00 0.00 C ATOM 28 CG ASN A 3 10.790 -6.974 -0.843 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.811 -7.195 -1.555 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.915 -7.658 -0.947 1.00 0.00 N ATOM 0 HA ASN A 3 11.358 -4.380 -1.173 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.677 -5.961 0.815 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.930 -6.079 0.895 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.997 -8.403 -1.639 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.702 -7.441 -0.336 1.00 0.00 H new ATOM 37 N PHE A 4 9.125 -4.309 -2.232 1.00 0.00 N ATOM 38 CA PHE A 4 7.849 -4.094 -2.898 1.00 0.00 C ATOM 39 C PHE A 4 6.831 -5.151 -2.483 1.00 0.00 C ATOM 40 O PHE A 4 5.694 -4.833 -2.130 1.00 0.00 O ATOM 41 CB PHE A 4 8.039 -4.123 -4.418 1.00 0.00 C ATOM 42 CG PHE A 4 6.749 -4.130 -5.187 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.820 -3.115 -5.024 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.462 -5.162 -6.065 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.631 -3.131 -5.723 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.273 -5.181 -6.767 1.00 0.00 C ATOM 47 CZ PHE A 4 4.357 -4.165 -6.595 1.00 0.00 C ATOM 0 H PHE A 4 9.900 -4.505 -2.866 1.00 0.00 H new ATOM 0 HA PHE A 4 7.470 -3.116 -2.600 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.626 -3.255 -4.719 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.617 -5.008 -4.686 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.029 -2.303 -4.343 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.176 -5.961 -6.202 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.914 -2.334 -5.588 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.061 -5.991 -7.450 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.426 -4.178 -7.142 1.00 0.00 H new ATOM 57 N GLN A 5 7.244 -6.407 -2.536 1.00 0.00 N ATOM 58 CA GLN A 5 6.373 -7.519 -2.184 1.00 0.00 C ATOM 59 C GLN A 5 5.964 -7.458 -0.715 1.00 0.00 C ATOM 60 O GLN A 5 4.804 -7.714 -0.379 1.00 0.00 O ATOM 61 CB GLN A 5 7.061 -8.850 -2.482 1.00 0.00 C ATOM 62 CG GLN A 5 6.118 -10.041 -2.459 1.00 0.00 C ATOM 63 CD GLN A 5 5.086 -9.994 -3.572 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.212 -9.124 -3.600 1.00 0.00 O ATOM 65 NE2 GLN A 5 5.182 -10.928 -4.501 1.00 0.00 N ATOM 0 H GLN A 5 8.183 -6.684 -2.821 1.00 0.00 H new ATOM 0 HA GLN A 5 5.471 -7.441 -2.791 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.536 -8.792 -3.461 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.854 -9.011 -1.752 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.698 -10.960 -2.546 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.607 -10.076 -1.497 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.919 -11.631 -4.443 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.519 -10.946 -5.276 1.00 0.00 H new ATOM 74 N SER A 6 6.909 -7.118 0.157 1.00 0.00 N ATOM 75 CA SER A 6 6.621 -7.028 1.582 1.00 0.00 C ATOM 76 C SER A 6 5.632 -5.894 1.839 1.00 0.00 C ATOM 77 O SER A 6 4.694 -6.037 2.624 1.00 0.00 O ATOM 78 CB SER A 6 7.910 -6.810 2.384 1.00 0.00 C ATOM 79 OG SER A 6 8.432 -5.510 2.178 1.00 0.00 O ATOM 0 H SER A 6 7.873 -6.902 -0.097 1.00 0.00 H new ATOM 0 HA SER A 6 6.176 -7.967 1.910 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.710 -6.960 3.445 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.652 -7.553 2.092 1.00 0.00 H new ATOM 0 HG SER A 6 8.287 -5.243 1.246 1.00 0.00 H new ATOM 85 N CYS A 7 5.845 -4.773 1.153 1.00 0.00 N ATOM 86 CA CYS A 7 4.976 -3.614 1.281 1.00 0.00 C ATOM 87 C CYS A 7 3.576 -3.968 0.799 1.00 0.00 C ATOM 88 O CYS A 7 2.582 -3.664 1.458 1.00 0.00 O ATOM 89 CB CYS A 7 5.544 -2.439 0.477 1.00 0.00 C ATOM 90 SG CYS A 7 4.637 -0.870 0.681 1.00 0.00 S ATOM 0 H CYS A 7 6.618 -4.646 0.500 1.00 0.00 H new ATOM 0 HA CYS A 7 4.921 -3.318 2.328 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.582 -2.284 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.547 -2.707 -0.580 1.00 0.00 H new ATOM 95 N TRP A 8 3.513 -4.644 -0.346 1.00 0.00 N ATOM 96 CA TRP A 8 2.252 -5.079 -0.927 1.00 0.00 C ATOM 97 C TRP A 8 1.491 -5.955 0.062 1.00 0.00 C ATOM 98 O TRP A 8 0.292 -5.778 0.271 1.00 0.00 O ATOM 99 CB TRP A 8 2.529 -5.857 -2.214 1.00 0.00 C ATOM 100 CG TRP A 8 1.296 -6.242 -2.971 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.578 -7.396 -2.844 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.651 -5.480 -3.997 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.478 -7.392 -3.716 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.457 -6.227 -4.437 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.901 -4.237 -4.582 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.315 -5.769 -5.435 1.00 0.00 C ATOM 107 CZ3 TRP A 8 0.051 -3.784 -5.574 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.045 -4.548 -5.991 1.00 0.00 C ATOM 0 H TRP A 8 4.334 -4.903 -0.893 1.00 0.00 H new ATOM 0 HA TRP A 8 1.641 -4.206 -1.157 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.166 -5.254 -2.861 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.088 -6.760 -1.967 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.809 -8.196 -2.156 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.169 -8.136 -3.813 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.743 -3.640 -4.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.162 -6.356 -5.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.236 -2.825 -6.035 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.691 -4.166 -6.768 1.00 0.00 H new ATOM 119 N ALA A 9 2.207 -6.893 0.673 1.00 0.00 N ATOM 120 CA ALA A 9 1.615 -7.796 1.647 1.00 0.00 C ATOM 121 C ALA A 9 1.109 -7.028 2.860 1.00 0.00 C ATOM 122 O ALA A 9 -0.001 -7.261 3.336 1.00 0.00 O ATOM 123 CB ALA A 9 2.625 -8.851 2.074 1.00 0.00 C ATOM 0 H ALA A 9 3.202 -7.046 0.508 1.00 0.00 H new ATOM 0 HA ALA A 9 0.766 -8.293 1.178 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.167 -9.519 2.803 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.941 -9.426 1.203 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.492 -8.365 2.522 1.00 0.00 H new ATOM 129 N THR A 10 1.931 -6.106 3.347 1.00 0.00 N ATOM 130 CA THR A 10 1.581 -5.290 4.499 1.00 0.00 C ATOM 131 C THR A 10 0.338 -4.452 4.213 1.00 0.00 C ATOM 132 O THR A 10 -0.623 -4.459 4.984 1.00 0.00 O ATOM 133 CB THR A 10 2.753 -4.365 4.881 1.00 0.00 C ATOM 134 OG1 THR A 10 3.931 -5.147 5.125 1.00 0.00 O ATOM 135 CG2 THR A 10 2.423 -3.540 6.117 1.00 0.00 C ATOM 0 H THR A 10 2.852 -5.905 2.957 1.00 0.00 H new ATOM 0 HA THR A 10 1.368 -5.960 5.332 1.00 0.00 H new ATOM 0 HB THR A 10 2.930 -3.682 4.050 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.268 -5.505 4.277 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.269 -2.897 6.362 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.545 -2.925 5.920 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.219 -4.206 6.955 1.00 0.00 H new ATOM 143 N CYS A 11 0.358 -3.744 3.091 1.00 0.00 N ATOM 144 CA CYS A 11 -0.763 -2.907 2.688 1.00 0.00 C ATOM 145 C CYS A 11 -2.024 -3.739 2.487 1.00 0.00 C ATOM 146 O CYS A 11 -3.115 -3.321 2.871 1.00 0.00 O ATOM 147 CB CYS A 11 -0.416 -2.148 1.411 1.00 0.00 C ATOM 148 SG CYS A 11 0.944 -0.957 1.611 1.00 0.00 S ATOM 0 H CYS A 11 1.144 -3.734 2.441 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.959 -2.189 3.485 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.147 -2.865 0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.302 -1.618 1.062 1.00 0.00 H new ATOM 153 N GLN A 12 -1.869 -4.917 1.892 1.00 0.00 N ATOM 154 CA GLN A 12 -2.997 -5.804 1.649 1.00 0.00 C ATOM 155 C GLN A 12 -3.539 -6.360 2.967 1.00 0.00 C ATOM 156 O GLN A 12 -4.734 -6.606 3.107 1.00 0.00 O ATOM 157 CB GLN A 12 -2.593 -6.936 0.700 1.00 0.00 C ATOM 158 CG GLN A 12 -3.762 -7.793 0.245 1.00 0.00 C ATOM 159 CD GLN A 12 -3.406 -8.744 -0.882 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.151 -8.736 -1.306 1.00 0.00 O flip ATOM 161 NE2 GLN A 12 -4.259 -9.482 -1.373 1.00 0.00 N flip ATOM 0 H GLN A 12 -0.971 -5.278 1.569 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.793 -5.231 1.174 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.104 -6.508 -0.175 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.859 -7.571 1.196 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.133 -8.368 1.093 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.575 -7.144 -0.080 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.216 -9.461 -1.020 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.009 -10.115 -2.133 1.00 0.00 H new ATOM 170 N ALA A 13 -2.654 -6.547 3.935 1.00 0.00 N ATOM 171 CA ALA A 13 -3.051 -7.058 5.240 1.00 0.00 C ATOM 172 C ALA A 13 -3.801 -5.990 6.027 1.00 0.00 C ATOM 173 O ALA A 13 -4.805 -6.268 6.681 1.00 0.00 O ATOM 174 CB ALA A 13 -1.835 -7.533 6.020 1.00 0.00 C ATOM 0 H ALA A 13 -1.657 -6.353 3.842 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.717 -7.907 5.087 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.151 -7.911 6.992 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.335 -8.328 5.466 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.146 -6.701 6.161 1.00 0.00 H new ATOM 180 N GLN A 14 -3.297 -4.765 5.964 1.00 0.00 N ATOM 181 CA GLN A 14 -3.899 -3.643 6.672 1.00 0.00 C ATOM 182 C GLN A 14 -5.202 -3.196 6.014 1.00 0.00 C ATOM 183 O GLN A 14 -6.195 -2.937 6.691 1.00 0.00 O ATOM 184 CB GLN A 14 -2.929 -2.461 6.715 1.00 0.00 C ATOM 185 CG GLN A 14 -1.626 -2.753 7.441 1.00 0.00 C ATOM 186 CD GLN A 14 -0.637 -1.607 7.340 1.00 0.00 C ATOM 187 OE1 GLN A 14 -0.236 -1.209 6.244 1.00 0.00 O ATOM 188 NE2 GLN A 14 -0.235 -1.066 8.476 1.00 0.00 N ATOM 0 H GLN A 14 -2.466 -4.522 5.425 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.120 -3.980 7.685 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.702 -2.154 5.694 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.422 -1.618 7.200 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.836 -2.956 8.491 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.176 -3.655 7.026 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.589 -1.422 9.364 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.429 -0.292 8.465 1.00 0.00 H new ATOM 197 N HIS A 15 -5.184 -3.074 4.694 1.00 0.00 N ATOM 198 CA HIS A 15 -6.349 -2.618 3.953 1.00 0.00 C ATOM 199 C HIS A 15 -7.143 -3.781 3.374 1.00 0.00 C ATOM 200 O HIS A 15 -6.593 -4.649 2.700 1.00 0.00 O ATOM 201 CB HIS A 15 -5.914 -1.649 2.851 1.00 0.00 C ATOM 202 CG HIS A 15 -5.126 -0.496 3.390 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.644 0.398 4.293 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.832 -0.139 3.211 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.710 1.248 4.655 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.593 0.948 4.018 1.00 0.00 N ATOM 0 H HIS A 15 -4.372 -3.285 4.114 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.010 -2.097 4.646 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.314 -2.184 2.115 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.795 -1.273 2.331 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -6.606 0.402 4.631 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.120 -0.619 2.556 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.835 2.058 5.358 1.00 0.00 H new ATOM 215 N SER A 16 -8.438 -3.787 3.652 1.00 0.00 N ATOM 216 CA SER A 16 -9.328 -4.834 3.178 1.00 0.00 C ATOM 217 C SER A 16 -9.799 -4.568 1.741 1.00 0.00 C ATOM 218 O SER A 16 -8.984 -4.431 0.830 1.00 0.00 O ATOM 219 CB SER A 16 -10.514 -4.965 4.133 1.00 0.00 C ATOM 220 OG SER A 16 -10.065 -5.207 5.457 1.00 0.00 O ATOM 0 H SER A 16 -8.899 -3.069 4.210 1.00 0.00 H new ATOM 0 HA SER A 16 -8.779 -5.776 3.160 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.111 -4.054 4.107 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.161 -5.780 3.808 1.00 0.00 H new ATOM 0 HG SER A 16 -10.837 -5.286 6.055 1.00 0.00 H new ATOM 226 N ILE A 17 -11.115 -4.509 1.539 1.00 0.00 N ATOM 227 CA ILE A 17 -11.687 -4.286 0.208 1.00 0.00 C ATOM 228 C ILE A 17 -11.418 -2.879 -0.323 1.00 0.00 C ATOM 229 O ILE A 17 -11.768 -2.562 -1.460 1.00 0.00 O ATOM 230 CB ILE A 17 -13.208 -4.553 0.192 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.951 -3.552 1.078 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.490 -5.971 0.654 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.455 -3.725 1.067 1.00 0.00 C ATOM 0 H ILE A 17 -11.808 -4.613 2.281 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.187 -4.998 -0.449 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.566 -4.431 -0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.591 -3.650 2.102 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.709 -2.541 0.750 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.565 -6.151 0.640 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.995 -6.676 -0.013 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.113 -6.105 1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.912 -2.980 1.718 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.829 -3.597 0.051 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.709 -4.723 1.424 1.00 0.00 H new ATOM 245 N TYR A 18 -10.793 -2.036 0.487 1.00 0.00 N ATOM 246 CA TYR A 18 -10.485 -0.674 0.069 1.00 0.00 C ATOM 247 C TYR A 18 -9.039 -0.578 -0.408 1.00 0.00 C ATOM 248 O TYR A 18 -8.581 0.488 -0.828 1.00 0.00 O ATOM 249 CB TYR A 18 -10.730 0.324 1.206 1.00 0.00 C ATOM 250 CG TYR A 18 -12.194 0.597 1.499 1.00 0.00 C ATOM 251 CD1 TYR A 18 -13.091 -0.434 1.753 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.674 1.899 1.519 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.424 -0.170 2.018 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.001 2.170 1.783 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.871 1.134 2.032 1.00 0.00 C ATOM 256 OH TYR A 18 -16.196 1.402 2.294 1.00 0.00 O ATOM 0 H TYR A 18 -10.490 -2.269 1.433 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.150 -0.420 -0.757 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.255 -0.053 2.112 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.240 1.266 0.958 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.743 -1.456 1.743 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -11.995 2.716 1.324 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -15.110 -0.981 2.213 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.355 3.190 1.794 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.345 2.370 2.267 1.00 0.00 H new ATOM 266 N PHE A 19 -8.332 -1.701 -0.350 1.00 0.00 N ATOM 267 CA PHE A 19 -6.941 -1.767 -0.782 1.00 0.00 C ATOM 268 C PHE A 19 -6.833 -1.575 -2.289 1.00 0.00 C ATOM 269 O PHE A 19 -7.478 -2.279 -3.066 1.00 0.00 O ATOM 270 CB PHE A 19 -6.331 -3.116 -0.378 1.00 0.00 C ATOM 271 CG PHE A 19 -4.954 -3.375 -0.924 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.877 -2.595 -0.539 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.741 -4.412 -1.813 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.610 -2.846 -1.037 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.480 -4.668 -2.316 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.413 -3.883 -1.926 1.00 0.00 C ATOM 0 H PHE A 19 -8.704 -2.586 -0.005 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.390 -0.963 -0.294 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.291 -3.169 0.710 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.995 -3.913 -0.712 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.027 -1.783 0.157 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.572 -5.031 -2.119 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.777 -2.231 -0.730 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.329 -5.480 -3.012 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.425 -4.080 -2.316 1.00 0.00 H new ATOM 286 N ARG A 20 -6.002 -0.632 -2.697 1.00 0.00 N ATOM 287 CA ARG A 20 -5.791 -0.362 -4.108 1.00 0.00 C ATOM 288 C ARG A 20 -4.506 -1.040 -4.558 1.00 0.00 C ATOM 289 O ARG A 20 -4.528 -2.131 -5.128 1.00 0.00 O ATOM 290 CB ARG A 20 -5.714 1.147 -4.348 1.00 0.00 C ATOM 291 CG ARG A 20 -5.501 1.548 -5.802 1.00 0.00 C ATOM 292 CD ARG A 20 -6.683 1.169 -6.678 1.00 0.00 C ATOM 293 NE ARG A 20 -7.958 1.563 -6.084 1.00 0.00 N ATOM 294 CZ ARG A 20 -9.100 1.645 -6.760 1.00 0.00 C ATOM 295 NH1 ARG A 20 -9.109 1.496 -8.077 1.00 0.00 N ATOM 296 NH2 ARG A 20 -10.229 1.901 -6.113 1.00 0.00 N ATOM 0 H ARG A 20 -5.461 -0.039 -2.068 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.626 -0.757 -4.686 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.635 1.606 -3.989 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.900 1.556 -3.749 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.337 2.624 -5.861 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.600 1.067 -6.182 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.577 1.643 -7.654 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.679 0.092 -6.845 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.973 1.789 -5.089 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.237 1.318 -8.576 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.987 1.560 -8.591 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.218 2.034 -5.102 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.108 1.965 -6.627 1.00 0.00 H new ATOM 310 N ARG A 21 -3.387 -0.394 -4.269 1.00 0.00 N ATOM 311 CA ARG A 21 -2.080 -0.923 -4.609 1.00 0.00 C ATOM 312 C ARG A 21 -1.086 -0.591 -3.506 1.00 0.00 C ATOM 313 O ARG A 21 -1.431 0.077 -2.528 1.00 0.00 O ATOM 314 CB ARG A 21 -1.587 -0.356 -5.941 1.00 0.00 C ATOM 315 CG ARG A 21 -1.371 1.148 -5.921 1.00 0.00 C ATOM 316 CD ARG A 21 -0.536 1.605 -7.101 1.00 0.00 C ATOM 317 NE ARG A 21 -0.284 3.041 -7.072 1.00 0.00 N ATOM 318 CZ ARG A 21 0.519 3.669 -7.926 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.197 2.978 -8.835 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.659 4.986 -7.855 1.00 0.00 N ATOM 0 H ARG A 21 -3.361 0.508 -3.794 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.165 -2.005 -4.709 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.651 -0.845 -6.210 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.310 -0.600 -6.720 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.336 1.655 -5.938 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.877 1.433 -4.992 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.414 1.071 -7.101 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.047 1.346 -8.028 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.751 3.596 -6.355 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.102 1.963 -8.879 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.812 3.462 -9.489 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.151 5.515 -7.146 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.274 5.469 -8.509 1.00 0.00 H new ATOM 334 N ALA A 22 0.141 -1.043 -3.676 1.00 0.00 N ATOM 335 CA ALA A 22 1.195 -0.787 -2.715 1.00 0.00 C ATOM 336 C ALA A 22 2.507 -0.544 -3.435 1.00 0.00 C ATOM 337 O ALA A 22 2.721 -1.057 -4.536 1.00 0.00 O ATOM 338 CB ALA A 22 1.327 -1.945 -1.743 1.00 0.00 C ATOM 0 H ALA A 22 0.434 -1.596 -4.481 1.00 0.00 H new ATOM 0 HA ALA A 22 0.937 0.106 -2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.124 -1.733 -1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.387 -2.079 -1.207 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.565 -2.856 -2.292 1.00 0.00 H new ATOM 344 N PHE A 23 3.373 0.237 -2.814 1.00 0.00 N ATOM 345 CA PHE A 23 4.676 0.555 -3.378 1.00 0.00 C ATOM 346 C PHE A 23 5.544 1.209 -2.325 1.00 0.00 C ATOM 347 O PHE A 23 5.037 1.745 -1.341 1.00 0.00 O ATOM 348 CB PHE A 23 4.552 1.483 -4.603 1.00 0.00 C ATOM 349 CG PHE A 23 3.978 2.855 -4.317 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.730 3.835 -3.672 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.688 3.168 -4.713 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.202 5.087 -3.429 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.158 4.421 -4.474 1.00 0.00 C ATOM 354 CZ PHE A 23 2.915 5.381 -3.829 1.00 0.00 C ATOM 0 H PHE A 23 3.195 0.668 -1.907 1.00 0.00 H new ATOM 0 HA PHE A 23 5.136 -0.377 -3.708 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.540 1.605 -5.047 1.00 0.00 H new ATOM 0 HB3 PHE A 23 3.926 0.993 -5.348 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.739 3.612 -3.358 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.089 2.423 -5.215 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.796 5.836 -2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.152 4.651 -4.791 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.500 6.360 -3.639 1.00 0.00 H new ATOM 364 N CYS A 24 6.843 1.192 -2.531 1.00 0.00 N ATOM 365 CA CYS A 24 7.736 1.820 -1.591 1.00 0.00 C ATOM 366 C CYS A 24 8.093 3.207 -2.085 1.00 0.00 C ATOM 367 O CYS A 24 8.609 3.378 -3.192 1.00 0.00 O ATOM 368 CB CYS A 24 9.012 1.008 -1.378 1.00 0.00 C ATOM 369 SG CYS A 24 10.292 1.923 -0.451 1.00 0.00 S ATOM 0 H CYS A 24 7.297 0.755 -3.333 1.00 0.00 H new ATOM 0 HA CYS A 24 7.221 1.879 -0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.768 0.091 -0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.414 0.712 -2.347 1.00 0.00 H new ATOM 0 HG CYS A 24 11.343 1.172 -0.307 1.00 0.00 H new ATOM 374 N ASP A 25 7.825 4.185 -1.252 1.00 0.00 N ATOM 375 CA ASP A 25 8.126 5.564 -1.562 1.00 0.00 C ATOM 376 C ASP A 25 9.420 5.920 -0.855 1.00 0.00 C ATOM 377 O ASP A 25 9.483 5.879 0.375 1.00 0.00 O ATOM 378 CB ASP A 25 6.958 6.450 -1.126 1.00 0.00 C ATOM 379 CG ASP A 25 7.254 7.931 -1.218 1.00 0.00 C ATOM 380 OD1 ASP A 25 7.697 8.396 -2.286 1.00 0.00 O ATOM 381 OD2 ASP A 25 7.010 8.646 -0.223 1.00 0.00 O ATOM 0 H ASP A 25 7.392 4.047 -0.339 1.00 0.00 H new ATOM 0 HA ASP A 25 8.258 5.720 -2.633 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.090 6.222 -1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.691 6.205 -0.098 1.00 0.00 H new ATOM 386 N ARG A 26 10.459 6.204 -1.643 1.00 0.00 N ATOM 387 CA ARG A 26 11.788 6.501 -1.121 1.00 0.00 C ATOM 388 C ARG A 26 12.373 5.247 -0.469 1.00 0.00 C ATOM 389 O ARG A 26 13.059 4.454 -1.121 1.00 0.00 O ATOM 390 CB ARG A 26 11.737 7.651 -0.122 1.00 0.00 C ATOM 391 CG ARG A 26 11.375 8.981 -0.749 1.00 0.00 C ATOM 392 CD ARG A 26 10.868 9.950 0.302 1.00 0.00 C ATOM 393 NE ARG A 26 9.523 9.600 0.760 1.00 0.00 N ATOM 394 CZ ARG A 26 9.006 9.980 1.924 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.753 10.612 2.819 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.743 9.693 2.204 1.00 0.00 N ATOM 0 H ARG A 26 10.399 6.234 -2.661 1.00 0.00 H new ATOM 0 HA ARG A 26 12.430 6.808 -1.947 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.010 7.415 0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.707 7.741 0.366 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.247 9.402 -1.248 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.611 8.833 -1.512 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.551 9.955 1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.861 10.960 -0.108 1.00 0.00 H new ATOM 0 HE ARG A 26 8.944 9.027 0.146 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.733 10.810 2.617 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.348 10.900 3.710 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.174 9.183 1.528 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.340 9.982 3.095 1.00 0.00 H new ATOM 410 N SER A 27 12.063 5.057 0.802 1.00 0.00 N ATOM 411 CA SER A 27 12.513 3.894 1.549 1.00 0.00 C ATOM 412 C SER A 27 11.492 3.559 2.629 1.00 0.00 C ATOM 413 O SER A 27 11.823 3.018 3.687 1.00 0.00 O ATOM 414 CB SER A 27 13.894 4.154 2.160 1.00 0.00 C ATOM 415 OG SER A 27 13.936 5.407 2.823 1.00 0.00 O ATOM 0 H SER A 27 11.492 5.704 1.346 1.00 0.00 H new ATOM 0 HA SER A 27 12.602 3.042 0.875 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.138 3.359 2.865 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.651 4.129 1.376 1.00 0.00 H new ATOM 0 HG SER A 27 14.828 5.546 3.204 1.00 0.00 H new ATOM 421 N GLN A 28 10.239 3.888 2.340 1.00 0.00 N ATOM 422 CA GLN A 28 9.137 3.642 3.257 1.00 0.00 C ATOM 423 C GLN A 28 7.963 3.031 2.506 1.00 0.00 C ATOM 424 O GLN A 28 7.648 3.450 1.392 1.00 0.00 O ATOM 425 CB GLN A 28 8.684 4.951 3.911 1.00 0.00 C ATOM 426 CG GLN A 28 9.768 5.661 4.705 1.00 0.00 C ATOM 427 CD GLN A 28 9.325 7.031 5.177 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.317 7.166 5.870 1.00 0.00 O ATOM 429 NE2 GLN A 28 10.064 8.058 4.800 1.00 0.00 N ATOM 0 H GLN A 28 9.960 4.332 1.465 1.00 0.00 H new ATOM 0 HA GLN A 28 9.480 2.953 4.029 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.319 5.624 3.135 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.844 4.741 4.573 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.043 5.053 5.567 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.661 5.762 4.088 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.893 7.906 4.225 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.806 9.003 5.083 1.00 0.00 H new ATOM 438 N CYS A 29 7.316 2.054 3.116 1.00 0.00 N ATOM 439 CA CYS A 29 6.168 1.401 2.505 1.00 0.00 C ATOM 440 C CYS A 29 4.995 2.375 2.433 1.00 0.00 C ATOM 441 O CYS A 29 4.609 2.969 3.444 1.00 0.00 O ATOM 442 CB CYS A 29 5.781 0.156 3.311 1.00 0.00 C ATOM 443 SG CYS A 29 4.321 -0.739 2.683 1.00 0.00 S ATOM 0 H CYS A 29 7.566 1.693 4.037 1.00 0.00 H new ATOM 0 HA CYS A 29 6.429 1.092 1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.630 -0.528 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.592 0.453 4.343 1.00 0.00 H new ATOM 448 N LYS A 30 4.434 2.540 1.242 1.00 0.00 N ATOM 449 CA LYS A 30 3.310 3.438 1.051 1.00 0.00 C ATOM 450 C LYS A 30 2.101 2.643 0.581 1.00 0.00 C ATOM 451 O LYS A 30 2.163 1.926 -0.422 1.00 0.00 O ATOM 452 CB LYS A 30 3.661 4.533 0.038 1.00 0.00 C ATOM 453 CG LYS A 30 2.651 5.670 -0.007 1.00 0.00 C ATOM 454 CD LYS A 30 2.665 6.487 1.279 1.00 0.00 C ATOM 455 CE LYS A 30 3.998 7.196 1.489 1.00 0.00 C ATOM 456 NZ LYS A 30 4.238 8.267 0.481 1.00 0.00 N ATOM 0 H LYS A 30 4.742 2.062 0.395 1.00 0.00 H new ATOM 0 HA LYS A 30 3.074 3.921 1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.642 4.940 0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.738 4.087 -0.954 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.872 6.320 -0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.653 5.264 -0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.863 7.224 1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.465 5.832 2.127 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.022 7.630 2.489 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.806 6.466 1.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.254 8.320 0.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.711 8.049 -0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.916 9.180 0.861 1.00 0.00 H new ATOM 470 N CYS A 31 1.014 2.756 1.319 1.00 0.00 N ATOM 471 CA CYS A 31 -0.200 2.031 0.997 1.00 0.00 C ATOM 472 C CYS A 31 -1.229 2.922 0.322 1.00 0.00 C ATOM 473 O CYS A 31 -1.494 4.037 0.772 1.00 0.00 O ATOM 474 CB CYS A 31 -0.794 1.430 2.262 1.00 0.00 C ATOM 475 SG CYS A 31 0.305 0.250 3.108 1.00 0.00 S ATOM 0 H CYS A 31 0.947 3.345 2.149 1.00 0.00 H new ATOM 0 HA CYS A 31 0.065 1.238 0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.045 2.236 2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.726 0.925 2.009 1.00 0.00 H new ATOM 480 N VAL A 32 -1.819 2.412 -0.745 1.00 0.00 N ATOM 481 CA VAL A 32 -2.838 3.138 -1.477 1.00 0.00 C ATOM 482 C VAL A 32 -4.196 2.526 -1.177 1.00 0.00 C ATOM 483 O VAL A 32 -4.361 1.302 -1.233 1.00 0.00 O ATOM 484 CB VAL A 32 -2.564 3.107 -2.989 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.464 4.088 -3.724 1.00 0.00 C ATOM 486 CG2 VAL A 32 -1.101 3.406 -3.253 1.00 0.00 C ATOM 0 H VAL A 32 -1.606 1.490 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.824 4.181 -1.159 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.789 2.110 -3.366 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.251 4.047 -4.792 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.507 3.824 -3.552 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.280 5.097 -3.356 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.913 3.383 -4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.855 4.394 -2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.482 2.657 -2.760 1.00 0.00 H new ATOM 496 N PHE A 33 -5.148 3.365 -0.818 1.00 0.00 N ATOM 497 CA PHE A 33 -6.476 2.902 -0.458 1.00 0.00 C ATOM 498 C PHE A 33 -7.492 4.025 -0.562 1.00 0.00 C ATOM 499 O PHE A 33 -7.144 5.205 -0.478 1.00 0.00 O ATOM 500 CB PHE A 33 -6.454 2.355 0.975 1.00 0.00 C ATOM 501 CG PHE A 33 -5.990 3.365 1.992 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.637 3.567 2.220 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.907 4.108 2.719 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.209 4.494 3.152 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.483 5.035 3.652 1.00 0.00 C ATOM 506 CZ PHE A 33 -5.133 5.228 3.868 1.00 0.00 C ATOM 0 H PHE A 33 -5.026 4.376 -0.767 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.768 2.113 -1.152 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.455 2.015 1.242 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.800 1.484 1.014 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.910 2.994 1.664 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.964 3.961 2.554 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -3.153 4.644 3.320 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.207 5.608 4.212 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.800 5.953 4.596 1.00 0.00 H new ATOM 516 N VAL A 34 -8.742 3.647 -0.732 1.00 0.00 N ATOM 517 CA VAL A 34 -9.821 4.613 -0.829 1.00 0.00 C ATOM 518 C VAL A 34 -10.505 4.768 0.512 1.00 0.00 C ATOM 519 O VAL A 34 -10.380 3.913 1.388 1.00 0.00 O ATOM 520 CB VAL A 34 -10.874 4.230 -1.884 1.00 0.00 C ATOM 521 CG1 VAL A 34 -10.326 4.443 -3.278 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.331 2.796 -1.693 1.00 0.00 C ATOM 0 H VAL A 34 -9.038 2.674 -0.806 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.366 5.554 -1.139 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.742 4.877 -1.756 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -11.083 4.168 -4.012 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -10.059 5.492 -3.408 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.441 3.823 -3.420 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -12.075 2.547 -2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.477 2.126 -1.790 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.770 2.683 -0.702 1.00 0.00 H new