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 Set 1.1: A 3 ASN : amide:sc= 0.952 X(o=2,f=2.1) USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 1.04 USER MOD Single : A 5 GLN : amide:sc= -1.31 K(o=-1.3,f=-4!) USER MOD Single : A 10 THR OG1 : rot 78:sc= 1.32 USER MOD Single : A 12 GLN : amide:sc=-0.00233 X(o=-0.0023,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.273 X(o=-0.27,f=-0.011) USER MOD Single : A 15 HIS : no HE2:sc= -0.184 X(o=-0.18,f=-0.41) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00323 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 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+ -113:sc= 1.27 (180deg=-0.118) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 3 10.625 -3.364 0.575 1.00 0.00 N ATOM 24 CA ASN A 3 10.478 -4.443 -0.389 1.00 0.00 C ATOM 25 C ASN A 3 9.082 -4.385 -0.989 1.00 0.00 C ATOM 26 O ASN A 3 8.100 -4.272 -0.258 1.00 0.00 O ATOM 27 CB ASN A 3 10.738 -5.791 0.271 1.00 0.00 C ATOM 28 CG ASN A 3 10.779 -6.918 -0.736 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.533 -6.879 -1.708 1.00 0.00 O ATOM 30 ND2 ASN A 3 9.980 -7.933 -0.501 1.00 0.00 N ATOM 0 HA ASN A 3 11.212 -4.324 -1.186 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.684 -5.753 0.811 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.959 -5.991 1.006 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.968 -8.731 -1.137 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.371 -7.924 0.317 1.00 0.00 H new ATOM 37 N PHE A 4 9.002 -4.412 -2.313 1.00 0.00 N ATOM 38 CA PHE A 4 7.725 -4.312 -3.018 1.00 0.00 C ATOM 39 C PHE A 4 6.721 -5.378 -2.584 1.00 0.00 C ATOM 40 O PHE A 4 5.606 -5.051 -2.173 1.00 0.00 O ATOM 41 CB PHE A 4 7.957 -4.395 -4.529 1.00 0.00 C ATOM 42 CG PHE A 4 6.696 -4.300 -5.343 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.795 -3.267 -5.135 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.410 -5.246 -6.313 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.635 -3.181 -5.878 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.252 -5.164 -7.061 1.00 0.00 C ATOM 47 CZ PHE A 4 4.362 -4.131 -6.843 1.00 0.00 C ATOM 0 H PHE A 4 9.812 -4.503 -2.927 1.00 0.00 H new ATOM 0 HA PHE A 4 7.292 -3.346 -2.758 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.633 -3.594 -4.828 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.457 -5.336 -4.759 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.003 -2.521 -4.383 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.101 -6.058 -6.487 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.941 -2.372 -5.705 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.043 -5.907 -7.816 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.455 -4.066 -7.425 1.00 0.00 H new ATOM 57 N GLN A 5 7.107 -6.639 -2.685 1.00 0.00 N ATOM 58 CA GLN A 5 6.224 -7.742 -2.321 1.00 0.00 C ATOM 59 C GLN A 5 5.808 -7.652 -0.855 1.00 0.00 C ATOM 60 O GLN A 5 4.646 -7.882 -0.510 1.00 0.00 O ATOM 61 CB GLN A 5 6.902 -9.083 -2.603 1.00 0.00 C ATOM 62 CG GLN A 5 5.951 -10.268 -2.561 1.00 0.00 C ATOM 63 CD GLN A 5 4.876 -10.201 -3.634 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.058 -9.281 -3.658 1.00 0.00 O ATOM 65 NE2 GLN A 5 4.868 -11.175 -4.526 1.00 0.00 N ATOM 0 H GLN A 5 8.027 -6.928 -3.016 1.00 0.00 H new ATOM 0 HA GLN A 5 5.324 -7.670 -2.931 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.375 -9.042 -3.584 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.696 -9.239 -1.873 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.521 -11.189 -2.681 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.477 -10.312 -1.581 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.562 -11.920 -4.473 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.168 -11.182 -5.267 1.00 0.00 H new ATOM 74 N SER A 6 6.760 -7.302 -0.001 1.00 0.00 N ATOM 75 CA SER A 6 6.496 -7.169 1.424 1.00 0.00 C ATOM 76 C SER A 6 5.551 -6.003 1.691 1.00 0.00 C ATOM 77 O SER A 6 4.589 -6.135 2.447 1.00 0.00 O ATOM 78 CB SER A 6 7.806 -6.973 2.183 1.00 0.00 C ATOM 79 OG SER A 6 8.707 -8.026 1.896 1.00 0.00 O ATOM 0 H SER A 6 7.724 -7.105 -0.271 1.00 0.00 H new ATOM 0 HA SER A 6 6.017 -8.084 1.774 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.254 -6.018 1.907 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.610 -6.936 3.255 1.00 0.00 H new ATOM 0 HG SER A 6 9.542 -7.885 2.389 1.00 0.00 H new ATOM 85 N CYS A 7 5.825 -4.868 1.059 1.00 0.00 N ATOM 86 CA CYS A 7 4.999 -3.681 1.221 1.00 0.00 C ATOM 87 C CYS A 7 3.577 -3.968 0.759 1.00 0.00 C ATOM 88 O CYS A 7 2.610 -3.645 1.451 1.00 0.00 O ATOM 89 CB CYS A 7 5.591 -2.509 0.433 1.00 0.00 C ATOM 90 SG CYS A 7 4.789 -0.906 0.758 1.00 0.00 S ATOM 0 H CYS A 7 6.617 -4.746 0.427 1.00 0.00 H new ATOM 0 HA CYS A 7 4.976 -3.410 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.652 -2.426 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.519 -2.729 -0.632 1.00 0.00 H new ATOM 95 N TRP A 8 3.463 -4.608 -0.402 1.00 0.00 N ATOM 96 CA TRP A 8 2.172 -4.972 -0.964 1.00 0.00 C ATOM 97 C TRP A 8 1.393 -5.831 0.026 1.00 0.00 C ATOM 98 O TRP A 8 0.222 -5.572 0.303 1.00 0.00 O ATOM 99 CB TRP A 8 2.388 -5.735 -2.274 1.00 0.00 C ATOM 100 CG TRP A 8 1.124 -6.051 -3.014 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.372 -7.186 -2.908 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.483 -5.235 -4.001 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.707 -7.115 -3.751 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.661 -5.930 -4.437 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.761 -3.981 -4.553 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.525 -5.412 -5.399 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.096 -3.469 -5.508 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.227 -4.183 -5.922 1.00 0.00 C ATOM 0 H TRP A 8 4.260 -4.886 -0.974 1.00 0.00 H new ATOM 0 HA TRP A 8 1.596 -4.069 -1.165 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.038 -5.147 -2.922 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.912 -6.666 -2.057 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.595 -8.018 -2.256 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.428 -7.830 -3.851 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.630 -3.422 -4.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.398 -5.960 -5.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.110 -2.502 -5.942 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.878 -3.755 -6.670 1.00 0.00 H new ATOM 119 N ALA A 9 2.063 -6.844 0.565 1.00 0.00 N ATOM 120 CA ALA A 9 1.451 -7.745 1.530 1.00 0.00 C ATOM 121 C ALA A 9 1.041 -7.006 2.801 1.00 0.00 C ATOM 122 O ALA A 9 -0.036 -7.246 3.346 1.00 0.00 O ATOM 123 CB ALA A 9 2.407 -8.880 1.866 1.00 0.00 C ATOM 0 H ALA A 9 3.036 -7.061 0.347 1.00 0.00 H new ATOM 0 HA ALA A 9 0.549 -8.158 1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.939 -9.548 2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.645 -9.436 0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.323 -8.470 2.291 1.00 0.00 H new ATOM 129 N THR A 10 1.904 -6.110 3.265 1.00 0.00 N ATOM 130 CA THR A 10 1.647 -5.335 4.470 1.00 0.00 C ATOM 131 C THR A 10 0.419 -4.435 4.297 1.00 0.00 C ATOM 132 O THR A 10 -0.492 -4.436 5.130 1.00 0.00 O ATOM 133 CB THR A 10 2.877 -4.476 4.823 1.00 0.00 C ATOM 134 OG1 THR A 10 4.049 -5.304 4.893 1.00 0.00 O ATOM 135 CG2 THR A 10 2.687 -3.758 6.150 1.00 0.00 C ATOM 0 H THR A 10 2.797 -5.902 2.818 1.00 0.00 H new ATOM 0 HA THR A 10 1.449 -6.034 5.283 1.00 0.00 H new ATOM 0 HB THR A 10 2.998 -3.728 4.040 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.357 -5.512 3.986 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.572 -3.161 6.370 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.815 -3.107 6.090 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.538 -4.491 6.942 1.00 0.00 H new ATOM 143 N CYS A 11 0.398 -3.680 3.207 1.00 0.00 N ATOM 144 CA CYS A 11 -0.709 -2.781 2.906 1.00 0.00 C ATOM 145 C CYS A 11 -2.004 -3.557 2.685 1.00 0.00 C ATOM 146 O CYS A 11 -3.067 -3.150 3.156 1.00 0.00 O ATOM 147 CB CYS A 11 -0.372 -1.946 1.674 1.00 0.00 C ATOM 148 SG CYS A 11 1.120 -0.920 1.863 1.00 0.00 S ATOM 0 H CYS A 11 1.143 -3.673 2.510 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.860 -2.119 3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.237 -2.612 0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.219 -1.300 1.443 1.00 0.00 H new ATOM 153 N GLN A 12 -1.907 -4.671 1.968 1.00 0.00 N ATOM 154 CA GLN A 12 -3.064 -5.510 1.676 1.00 0.00 C ATOM 155 C GLN A 12 -3.615 -6.161 2.945 1.00 0.00 C ATOM 156 O GLN A 12 -4.815 -6.402 3.060 1.00 0.00 O ATOM 157 CB GLN A 12 -2.686 -6.585 0.655 1.00 0.00 C ATOM 158 CG GLN A 12 -3.852 -7.453 0.217 1.00 0.00 C ATOM 159 CD GLN A 12 -3.434 -8.539 -0.750 1.00 0.00 C ATOM 160 OE1 GLN A 12 -3.014 -8.262 -1.874 1.00 0.00 O ATOM 161 NE2 GLN A 12 -3.537 -9.782 -0.316 1.00 0.00 N ATOM 0 H GLN A 12 -1.031 -5.016 1.575 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.845 -4.874 1.259 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.254 -6.103 -0.222 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.912 -7.222 1.082 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.311 -7.909 1.094 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.611 -6.827 -0.251 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.890 -9.967 0.623 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.263 -10.557 -0.920 1.00 0.00 H new ATOM 170 N ALA A 13 -2.731 -6.458 3.888 1.00 0.00 N ATOM 171 CA ALA A 13 -3.131 -7.089 5.140 1.00 0.00 C ATOM 172 C ALA A 13 -3.921 -6.128 6.016 1.00 0.00 C ATOM 173 O ALA A 13 -4.927 -6.503 6.618 1.00 0.00 O ATOM 174 CB ALA A 13 -1.915 -7.592 5.894 1.00 0.00 C ATOM 0 H ALA A 13 -1.731 -6.272 3.810 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.773 -7.934 4.893 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.233 -8.060 6.826 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.385 -8.323 5.283 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.252 -6.755 6.116 1.00 0.00 H new ATOM 180 N GLN A 14 -3.445 -4.896 6.101 1.00 0.00 N ATOM 181 CA GLN A 14 -4.091 -3.880 6.919 1.00 0.00 C ATOM 182 C GLN A 14 -5.346 -3.329 6.258 1.00 0.00 C ATOM 183 O GLN A 14 -6.413 -3.287 6.867 1.00 0.00 O ATOM 184 CB GLN A 14 -3.118 -2.739 7.192 1.00 0.00 C ATOM 185 CG GLN A 14 -1.963 -3.129 8.091 1.00 0.00 C ATOM 186 CD GLN A 14 -0.957 -2.014 8.246 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.310 -0.882 8.576 1.00 0.00 O ATOM 188 NE2 GLN A 14 0.303 -2.321 8.007 1.00 0.00 N ATOM 0 H GLN A 14 -2.610 -4.574 5.612 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.386 -4.353 7.856 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.723 -2.375 6.244 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.660 -1.912 7.650 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.347 -3.408 9.072 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.467 -4.009 7.681 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.554 -3.272 7.736 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.027 -1.608 8.093 1.00 0.00 H new ATOM 197 N HIS A 15 -5.207 -2.894 5.017 1.00 0.00 N ATOM 198 CA HIS A 15 -6.321 -2.326 4.278 1.00 0.00 C ATOM 199 C HIS A 15 -7.230 -3.424 3.744 1.00 0.00 C ATOM 200 O HIS A 15 -6.760 -4.456 3.273 1.00 0.00 O ATOM 201 CB HIS A 15 -5.800 -1.422 3.157 1.00 0.00 C ATOM 202 CG HIS A 15 -4.940 -0.308 3.679 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.375 0.581 4.635 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.652 0.032 3.415 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.405 1.413 4.937 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.343 1.107 4.217 1.00 0.00 N ATOM 0 H HIS A 15 -4.329 -2.924 4.498 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.920 -1.713 4.952 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.227 -2.019 2.448 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.644 -1.001 2.610 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -6.308 0.592 5.046 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.993 -0.451 2.708 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.467 2.216 5.657 1.00 0.00 H new ATOM 215 N SER A 16 -8.531 -3.205 3.854 1.00 0.00 N ATOM 216 CA SER A 16 -9.521 -4.179 3.416 1.00 0.00 C ATOM 217 C SER A 16 -9.740 -4.127 1.901 1.00 0.00 C ATOM 218 O SER A 16 -8.790 -4.165 1.117 1.00 0.00 O ATOM 219 CB SER A 16 -10.837 -3.924 4.152 1.00 0.00 C ATOM 220 OG SER A 16 -11.257 -2.580 3.977 1.00 0.00 O ATOM 0 H SER A 16 -8.930 -2.352 4.247 1.00 0.00 H new ATOM 0 HA SER A 16 -9.150 -5.176 3.653 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.605 -4.602 3.779 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.713 -4.136 5.214 1.00 0.00 H new ATOM 0 HG SER A 16 -12.101 -2.436 4.454 1.00 0.00 H new ATOM 226 N ILE A 17 -11.005 -4.034 1.502 1.00 0.00 N ATOM 227 CA ILE A 17 -11.383 -3.973 0.092 1.00 0.00 C ATOM 228 C ILE A 17 -11.140 -2.584 -0.483 1.00 0.00 C ATOM 229 O ILE A 17 -11.439 -2.316 -1.647 1.00 0.00 O ATOM 230 CB ILE A 17 -12.865 -4.340 -0.105 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.766 -3.310 0.579 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.137 -5.726 0.450 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.241 -3.527 0.328 1.00 0.00 C ATOM 0 H ILE A 17 -11.796 -3.999 2.145 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.760 -4.696 -0.434 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.086 -4.338 -1.172 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.582 -3.337 1.653 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.491 -2.314 0.233 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.188 -5.976 0.306 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.516 -6.455 -0.071 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.903 -5.744 1.514 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.815 -2.758 0.845 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.440 -3.471 -0.742 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.533 -4.509 0.700 1.00 0.00 H new ATOM 245 N TYR A 18 -10.598 -1.705 0.340 1.00 0.00 N ATOM 246 CA TYR A 18 -10.314 -0.345 -0.077 1.00 0.00 C ATOM 247 C TYR A 18 -8.849 -0.218 -0.466 1.00 0.00 C ATOM 248 O TYR A 18 -8.384 0.856 -0.854 1.00 0.00 O ATOM 249 CB TYR A 18 -10.656 0.647 1.036 1.00 0.00 C ATOM 250 CG TYR A 18 -12.141 0.817 1.284 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.937 -0.248 1.697 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.745 2.055 1.114 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.289 -0.077 1.929 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.092 2.232 1.346 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.859 1.165 1.752 1.00 0.00 C ATOM 256 OH TYR A 18 -16.204 1.343 1.984 1.00 0.00 O ATOM 0 H TYR A 18 -10.345 -1.911 1.306 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.934 -0.111 -0.943 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.181 0.317 1.960 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.228 1.618 0.786 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.492 -1.222 1.838 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.148 2.896 0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.895 -0.912 2.247 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.543 3.204 1.210 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.444 2.278 1.814 1.00 0.00 H new ATOM 266 N PHE A 19 -8.133 -1.332 -0.375 1.00 0.00 N ATOM 267 CA PHE A 19 -6.727 -1.374 -0.734 1.00 0.00 C ATOM 268 C PHE A 19 -6.573 -1.189 -2.236 1.00 0.00 C ATOM 269 O PHE A 19 -7.171 -1.925 -3.025 1.00 0.00 O ATOM 270 CB PHE A 19 -6.111 -2.711 -0.302 1.00 0.00 C ATOM 271 CG PHE A 19 -4.716 -2.936 -0.810 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.670 -2.142 -0.381 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.462 -3.942 -1.723 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.388 -2.350 -0.855 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.183 -4.156 -2.201 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.145 -3.357 -1.766 1.00 0.00 C ATOM 0 H PHE A 19 -8.510 -2.223 -0.053 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.205 -0.566 -0.220 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.102 -2.760 0.787 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.749 -3.523 -0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.855 -1.352 0.331 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.272 -4.568 -2.067 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.577 -1.724 -0.512 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.996 -4.946 -2.913 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.144 -3.520 -2.138 1.00 0.00 H new ATOM 286 N ARG A 20 -5.777 -0.212 -2.633 1.00 0.00 N ATOM 287 CA ARG A 20 -5.564 0.042 -4.044 1.00 0.00 C ATOM 288 C ARG A 20 -4.248 -0.577 -4.491 1.00 0.00 C ATOM 289 O ARG A 20 -4.233 -1.616 -5.147 1.00 0.00 O ATOM 290 CB ARG A 20 -5.572 1.546 -4.328 1.00 0.00 C ATOM 291 CG ARG A 20 -5.575 1.898 -5.811 1.00 0.00 C ATOM 292 CD ARG A 20 -6.842 1.412 -6.505 1.00 0.00 C ATOM 293 NE ARG A 20 -6.816 -0.028 -6.775 1.00 0.00 N ATOM 294 CZ ARG A 20 -7.887 -0.734 -7.136 1.00 0.00 C ATOM 295 NH1 ARG A 20 -9.078 -0.153 -7.204 1.00 0.00 N ATOM 296 NH2 ARG A 20 -7.769 -2.025 -7.413 1.00 0.00 N ATOM 0 H ARG A 20 -5.272 0.412 -2.004 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.377 -0.415 -4.608 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.450 1.989 -3.858 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.698 1.998 -3.860 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.488 2.978 -5.928 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.704 1.454 -6.292 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.706 1.646 -5.883 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.969 1.952 -7.443 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.927 -0.518 -6.681 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.176 0.837 -6.980 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.896 -0.697 -7.481 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.858 -2.479 -7.350 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.589 -2.564 -7.689 1.00 0.00 H new ATOM 310 N ARG A 21 -3.150 0.060 -4.123 1.00 0.00 N ATOM 311 CA ARG A 21 -1.829 -0.434 -4.476 1.00 0.00 C ATOM 312 C ARG A 21 -0.842 -0.184 -3.348 1.00 0.00 C ATOM 313 O ARG A 21 -1.143 0.527 -2.389 1.00 0.00 O ATOM 314 CB ARG A 21 -1.330 0.208 -5.777 1.00 0.00 C ATOM 315 CG ARG A 21 -1.511 1.716 -5.836 1.00 0.00 C ATOM 316 CD ARG A 21 -0.850 2.311 -7.068 1.00 0.00 C ATOM 317 NE ARG A 21 -1.383 3.633 -7.391 1.00 0.00 N ATOM 318 CZ ARG A 21 -0.861 4.450 -8.304 1.00 0.00 C ATOM 319 NH1 ARG A 21 0.298 4.165 -8.884 1.00 0.00 N ATOM 320 NH2 ARG A 21 -1.486 5.579 -8.608 1.00 0.00 N ATOM 0 H ARG A 21 -3.147 0.923 -3.579 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.906 -1.509 -4.636 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.273 -0.025 -5.902 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.857 -0.243 -6.617 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.574 1.955 -5.841 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.087 2.169 -4.940 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.225 2.384 -6.903 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.998 1.643 -7.917 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.209 3.951 -6.884 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.799 3.313 -8.632 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.688 4.798 -9.582 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.362 5.818 -8.143 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.091 6.209 -9.306 1.00 0.00 H new ATOM 334 N ALA A 22 0.331 -0.768 -3.477 1.00 0.00 N ATOM 335 CA ALA A 22 1.388 -0.616 -2.496 1.00 0.00 C ATOM 336 C ALA A 22 2.714 -0.516 -3.220 1.00 0.00 C ATOM 337 O ALA A 22 2.896 -1.141 -4.265 1.00 0.00 O ATOM 338 CB ALA A 22 1.392 -1.780 -1.525 1.00 0.00 C ATOM 0 H ALA A 22 0.580 -1.363 -4.267 1.00 0.00 H new ATOM 0 HA ALA A 22 1.220 0.292 -1.917 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.193 -1.645 -0.798 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.435 -1.824 -1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.551 -2.709 -2.072 1.00 0.00 H new ATOM 344 N PHE A 23 3.623 0.279 -2.690 1.00 0.00 N ATOM 345 CA PHE A 23 4.921 0.462 -3.318 1.00 0.00 C ATOM 346 C PHE A 23 5.911 1.071 -2.343 1.00 0.00 C ATOM 347 O PHE A 23 5.538 1.508 -1.254 1.00 0.00 O ATOM 348 CB PHE A 23 4.792 1.360 -4.563 1.00 0.00 C ATOM 349 CG PHE A 23 4.232 2.737 -4.287 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.990 3.703 -3.635 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.949 3.067 -4.696 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.478 4.961 -3.393 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.434 4.327 -4.458 1.00 0.00 C ATOM 354 CZ PHE A 23 3.198 5.273 -3.805 1.00 0.00 C ATOM 0 H PHE A 23 3.489 0.808 -1.828 1.00 0.00 H new ATOM 0 HA PHE A 23 5.291 -0.517 -3.622 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.775 1.467 -5.022 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.153 0.861 -5.291 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.993 3.465 -3.314 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.345 2.331 -5.206 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.077 5.700 -2.882 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.434 4.572 -4.783 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.795 6.257 -3.616 1.00 0.00 H new ATOM 364 N CYS A 24 7.164 1.132 -2.745 1.00 0.00 N ATOM 365 CA CYS A 24 8.184 1.725 -1.913 1.00 0.00 C ATOM 366 C CYS A 24 8.435 3.152 -2.349 1.00 0.00 C ATOM 367 O CYS A 24 8.883 3.409 -3.469 1.00 0.00 O ATOM 368 CB CYS A 24 9.495 0.948 -1.977 1.00 0.00 C ATOM 369 SG CYS A 24 10.907 1.881 -1.291 1.00 0.00 S ATOM 0 H CYS A 24 7.498 0.778 -3.642 1.00 0.00 H new ATOM 0 HA CYS A 24 7.822 1.699 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.384 0.012 -1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.707 0.688 -3.014 1.00 0.00 H new ATOM 0 HG CYS A 24 11.986 1.161 -1.376 1.00 0.00 H new ATOM 374 N ASP A 25 8.174 4.068 -1.450 1.00 0.00 N ATOM 375 CA ASP A 25 8.400 5.474 -1.702 1.00 0.00 C ATOM 376 C ASP A 25 9.720 5.844 -1.055 1.00 0.00 C ATOM 377 O ASP A 25 9.824 5.864 0.173 1.00 0.00 O ATOM 378 CB ASP A 25 7.237 6.296 -1.139 1.00 0.00 C ATOM 379 CG ASP A 25 7.414 7.793 -1.304 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.334 8.225 -2.028 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.621 8.553 -0.712 1.00 0.00 O ATOM 0 H ASP A 25 7.799 3.863 -0.524 1.00 0.00 H new ATOM 0 HA ASP A 25 8.450 5.685 -2.770 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.315 5.991 -1.634 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.121 6.067 -0.080 1.00 0.00 H new ATOM 386 N ARG A 26 10.734 6.072 -1.892 1.00 0.00 N ATOM 387 CA ARG A 26 12.084 6.381 -1.437 1.00 0.00 C ATOM 388 C ARG A 26 12.689 5.159 -0.749 1.00 0.00 C ATOM 389 O ARG A 26 13.377 4.353 -1.375 1.00 0.00 O ATOM 390 CB ARG A 26 12.081 7.581 -0.499 1.00 0.00 C ATOM 391 CG ARG A 26 11.766 8.890 -1.194 1.00 0.00 C ATOM 392 CD ARG A 26 11.181 9.891 -0.217 1.00 0.00 C ATOM 393 NE ARG A 26 9.796 9.565 0.111 1.00 0.00 N ATOM 394 CZ ARG A 26 9.151 10.016 1.184 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.780 10.747 2.092 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.871 9.723 1.352 1.00 0.00 N ATOM 0 H ARG A 26 10.638 6.047 -2.907 1.00 0.00 H new ATOM 0 HA ARG A 26 12.694 6.638 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.349 7.413 0.291 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.056 7.659 -0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.673 9.298 -1.640 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.062 8.715 -2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.779 9.905 0.694 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.230 10.892 -0.646 1.00 0.00 H new ATOM 0 HE ARG A 26 9.289 8.950 -0.525 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.768 10.969 1.972 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.276 11.088 2.911 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.383 9.154 0.660 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.373 10.067 2.173 1.00 0.00 H new ATOM 410 N SER A 27 12.393 5.009 0.529 1.00 0.00 N ATOM 411 CA SER A 27 12.864 3.875 1.305 1.00 0.00 C ATOM 412 C SER A 27 11.855 3.566 2.406 1.00 0.00 C ATOM 413 O SER A 27 12.204 3.101 3.493 1.00 0.00 O ATOM 414 CB SER A 27 14.253 4.160 1.886 1.00 0.00 C ATOM 415 OG SER A 27 14.314 5.451 2.476 1.00 0.00 O ATOM 0 H SER A 27 11.821 5.667 1.058 1.00 0.00 H new ATOM 0 HA SER A 27 12.955 3.003 0.658 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.498 3.405 2.633 1.00 0.00 H new ATOM 0 HB3 SER A 27 15.002 4.083 1.097 1.00 0.00 H new ATOM 0 HG SER A 27 15.212 5.603 2.839 1.00 0.00 H new ATOM 421 N GLN A 28 10.592 3.841 2.101 1.00 0.00 N ATOM 422 CA GLN A 28 9.499 3.618 3.033 1.00 0.00 C ATOM 423 C GLN A 28 8.334 2.943 2.322 1.00 0.00 C ATOM 424 O GLN A 28 7.997 3.298 1.193 1.00 0.00 O ATOM 425 CB GLN A 28 9.016 4.950 3.616 1.00 0.00 C ATOM 426 CG GLN A 28 10.103 5.779 4.281 1.00 0.00 C ATOM 427 CD GLN A 28 9.596 7.135 4.729 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.654 7.232 5.514 1.00 0.00 O ATOM 429 NE2 GLN A 28 10.219 8.196 4.239 1.00 0.00 N ATOM 0 H GLN A 28 10.300 4.224 1.202 1.00 0.00 H new ATOM 0 HA GLN A 28 9.862 2.978 3.837 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.565 5.539 2.818 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.232 4.749 4.346 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.495 5.237 5.142 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.931 5.914 3.585 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.997 8.076 3.590 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.921 9.133 4.511 1.00 0.00 H new ATOM 438 N CYS A 29 7.709 1.988 2.991 1.00 0.00 N ATOM 439 CA CYS A 29 6.562 1.291 2.428 1.00 0.00 C ATOM 440 C CYS A 29 5.366 2.239 2.396 1.00 0.00 C ATOM 441 O CYS A 29 4.934 2.738 3.436 1.00 0.00 O ATOM 442 CB CYS A 29 6.240 0.045 3.260 1.00 0.00 C ATOM 443 SG CYS A 29 4.702 -0.811 2.784 1.00 0.00 S ATOM 0 H CYS A 29 7.976 1.677 3.925 1.00 0.00 H new ATOM 0 HA CYS A 29 6.792 0.970 1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.071 -0.656 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.170 0.333 4.309 1.00 0.00 H new ATOM 448 N LYS A 30 4.840 2.499 1.209 1.00 0.00 N ATOM 449 CA LYS A 30 3.707 3.396 1.066 1.00 0.00 C ATOM 450 C LYS A 30 2.453 2.621 0.689 1.00 0.00 C ATOM 451 O LYS A 30 2.440 1.877 -0.293 1.00 0.00 O ATOM 452 CB LYS A 30 4.001 4.469 0.015 1.00 0.00 C ATOM 453 CG LYS A 30 2.924 5.539 -0.085 1.00 0.00 C ATOM 454 CD LYS A 30 2.862 6.392 1.174 1.00 0.00 C ATOM 455 CE LYS A 30 4.094 7.273 1.319 1.00 0.00 C ATOM 456 NZ LYS A 30 4.152 8.334 0.279 1.00 0.00 N ATOM 0 H LYS A 30 5.180 2.102 0.333 1.00 0.00 H new ATOM 0 HA LYS A 30 3.537 3.885 2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.953 4.945 0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.117 3.990 -0.957 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.122 6.176 -0.947 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.956 5.067 -0.253 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.969 7.017 1.146 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.772 5.746 2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.094 7.734 2.307 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.990 6.655 1.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.956 8.154 -0.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.269 8.330 -0.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.272 9.261 0.735 1.00 0.00 H new ATOM 470 N CYS A 31 1.406 2.804 1.474 1.00 0.00 N ATOM 471 CA CYS A 31 0.145 2.130 1.232 1.00 0.00 C ATOM 472 C CYS A 31 -0.864 3.067 0.590 1.00 0.00 C ATOM 473 O CYS A 31 -1.052 4.199 1.036 1.00 0.00 O ATOM 474 CB CYS A 31 -0.423 1.587 2.535 1.00 0.00 C ATOM 475 SG CYS A 31 0.635 0.358 3.359 1.00 0.00 S ATOM 0 H CYS A 31 1.406 3.418 2.289 1.00 0.00 H new ATOM 0 HA CYS A 31 0.336 1.304 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.593 2.419 3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.395 1.136 2.334 1.00 0.00 H new ATOM 480 N VAL A 32 -1.522 2.580 -0.447 1.00 0.00 N ATOM 481 CA VAL A 32 -2.529 3.351 -1.149 1.00 0.00 C ATOM 482 C VAL A 32 -3.891 2.728 -0.894 1.00 0.00 C ATOM 483 O VAL A 32 -4.044 1.505 -0.962 1.00 0.00 O ATOM 484 CB VAL A 32 -2.246 3.400 -2.657 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.171 4.384 -3.348 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.790 3.756 -2.895 1.00 0.00 C ATOM 0 H VAL A 32 -1.374 1.644 -0.824 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.509 4.375 -0.777 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.437 2.416 -3.085 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.952 4.401 -4.416 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.206 4.079 -3.195 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.021 5.380 -2.930 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.594 3.790 -3.967 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.577 4.731 -2.457 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.151 3.003 -2.433 1.00 0.00 H new ATOM 496 N PHE A 33 -4.864 3.555 -0.566 1.00 0.00 N ATOM 497 CA PHE A 33 -6.195 3.070 -0.257 1.00 0.00 C ATOM 498 C PHE A 33 -7.237 4.144 -0.500 1.00 0.00 C ATOM 499 O PHE A 33 -6.953 5.338 -0.392 1.00 0.00 O ATOM 500 CB PHE A 33 -6.241 2.604 1.203 1.00 0.00 C ATOM 501 CG PHE A 33 -5.758 3.643 2.182 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.404 3.775 2.460 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.652 4.493 2.813 1.00 0.00 C ATOM 504 CE1 PHE A 33 -3.956 4.732 3.350 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.209 5.451 3.704 1.00 0.00 C ATOM 506 CZ PHE A 33 -4.859 5.571 3.973 1.00 0.00 C ATOM 0 H PHE A 33 -4.758 4.568 -0.506 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.423 2.231 -0.914 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.264 2.327 1.455 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.632 1.706 1.309 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.693 3.122 1.975 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.708 4.405 2.606 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.900 4.824 3.558 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.917 6.106 4.190 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.511 6.320 4.669 1.00 0.00 H new ATOM 516 N VAL A 34 -8.439 3.710 -0.826 1.00 0.00 N ATOM 517 CA VAL A 34 -9.536 4.625 -1.081 1.00 0.00 C ATOM 518 C VAL A 34 -10.427 4.754 0.139 1.00 0.00 C ATOM 519 O VAL A 34 -10.360 3.943 1.065 1.00 0.00 O ATOM 520 CB VAL A 34 -10.393 4.195 -2.284 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.640 4.430 -3.576 1.00 0.00 C ATOM 522 CG2 VAL A 34 -10.810 2.741 -2.159 1.00 0.00 C ATOM 0 H VAL A 34 -8.682 2.724 -0.921 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.082 5.588 -1.313 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.298 4.802 -2.297 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.258 4.121 -4.419 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.401 5.489 -3.670 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.718 3.849 -3.571 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.415 2.461 -3.021 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -9.922 2.110 -2.118 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.393 2.607 -1.248 1.00 0.00 H new