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= 0.174 K(o=0.17,f=-6.2!) USER MOD Single : A 5 GLN : amide:sc= -0.488 X(o=-0.49,f=-0.49) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 74:sc= 1.24 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.322 X(o=-0.32,f=-0.0045) USER MOD Single : A 15 HIS : no HE2:sc= -0.54 X(o=-0.54,f=-0.94) 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 180:sc= 0 USER MOD Single : A 28 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 3 10.627 -3.060 0.891 1.00 0.00 N ATOM 24 CA ASN A 3 10.469 -4.018 -0.198 1.00 0.00 C ATOM 25 C ASN A 3 9.104 -3.850 -0.853 1.00 0.00 C ATOM 26 O ASN A 3 8.104 -3.679 -0.163 1.00 0.00 O ATOM 27 CB ASN A 3 10.630 -5.439 0.350 1.00 0.00 C ATOM 28 CG ASN A 3 10.611 -6.516 -0.722 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.609 -6.727 -1.401 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.719 -7.224 -0.855 1.00 0.00 N ATOM 0 HA ASN A 3 11.234 -3.838 -0.953 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.570 -5.502 0.899 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.830 -5.636 1.064 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.764 -7.977 -1.541 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.530 -7.017 -0.272 1.00 0.00 H new ATOM 37 N PHE A 4 9.070 -3.893 -2.181 1.00 0.00 N ATOM 38 CA PHE A 4 7.826 -3.737 -2.935 1.00 0.00 C ATOM 39 C PHE A 4 6.804 -4.812 -2.569 1.00 0.00 C ATOM 40 O PHE A 4 5.687 -4.500 -2.152 1.00 0.00 O ATOM 41 CB PHE A 4 8.121 -3.776 -4.440 1.00 0.00 C ATOM 42 CG PHE A 4 6.898 -3.858 -5.314 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.814 -3.021 -5.105 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.835 -4.782 -6.344 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.693 -3.104 -5.907 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.716 -4.868 -7.150 1.00 0.00 C ATOM 47 CZ PHE A 4 4.643 -4.029 -6.931 1.00 0.00 C ATOM 0 H PHE A 4 9.895 -4.036 -2.763 1.00 0.00 H new ATOM 0 HA PHE A 4 7.394 -2.771 -2.674 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.686 -2.884 -4.710 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.760 -4.633 -4.650 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.846 -2.295 -4.306 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.671 -5.443 -6.519 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.855 -2.445 -5.733 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.681 -5.592 -7.951 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.767 -4.095 -7.559 1.00 0.00 H new ATOM 57 N GLN A 5 7.189 -6.068 -2.722 1.00 0.00 N ATOM 58 CA GLN A 5 6.302 -7.184 -2.412 1.00 0.00 C ATOM 59 C GLN A 5 5.922 -7.203 -0.939 1.00 0.00 C ATOM 60 O GLN A 5 4.756 -7.405 -0.593 1.00 0.00 O ATOM 61 CB GLN A 5 6.946 -8.510 -2.807 1.00 0.00 C ATOM 62 CG GLN A 5 6.796 -8.834 -4.281 1.00 0.00 C ATOM 63 CD GLN A 5 5.345 -8.829 -4.717 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.502 -9.492 -4.112 1.00 0.00 O ATOM 65 NE2 GLN A 5 5.045 -8.096 -5.775 1.00 0.00 N ATOM 0 H GLN A 5 8.111 -6.344 -3.060 1.00 0.00 H new ATOM 0 HA GLN A 5 5.390 -7.048 -2.993 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.006 -8.481 -2.555 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.500 -9.312 -2.219 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.355 -8.107 -4.871 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.232 -9.812 -4.484 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.773 -7.561 -6.248 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.085 -8.065 -6.119 1.00 0.00 H new ATOM 74 N SER A 6 6.900 -6.985 -0.076 1.00 0.00 N ATOM 75 CA SER A 6 6.653 -6.970 1.356 1.00 0.00 C ATOM 76 C SER A 6 5.689 -5.841 1.718 1.00 0.00 C ATOM 77 O SER A 6 4.796 -6.016 2.550 1.00 0.00 O ATOM 78 CB SER A 6 7.972 -6.837 2.115 1.00 0.00 C ATOM 79 OG SER A 6 8.849 -7.902 1.778 1.00 0.00 O ATOM 0 H SER A 6 7.870 -6.816 -0.341 1.00 0.00 H new ATOM 0 HA SER A 6 6.188 -7.912 1.647 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.441 -5.882 1.876 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.783 -6.840 3.188 1.00 0.00 H new ATOM 0 HG SER A 6 9.690 -7.802 2.271 1.00 0.00 H new ATOM 85 N CYS A 7 5.857 -4.695 1.067 1.00 0.00 N ATOM 86 CA CYS A 7 4.994 -3.546 1.295 1.00 0.00 C ATOM 87 C CYS A 7 3.575 -3.867 0.837 1.00 0.00 C ATOM 88 O CYS A 7 2.603 -3.561 1.531 1.00 0.00 O ATOM 89 CB CYS A 7 5.532 -2.322 0.548 1.00 0.00 C ATOM 90 SG CYS A 7 4.626 -0.779 0.881 1.00 0.00 S ATOM 0 H CYS A 7 6.588 -4.539 0.373 1.00 0.00 H new ATOM 0 HA CYS A 7 4.978 -3.319 2.361 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.579 -2.179 0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.502 -2.523 -0.523 1.00 0.00 H new ATOM 95 N TRP A 8 3.471 -4.511 -0.328 1.00 0.00 N ATOM 96 CA TRP A 8 2.186 -4.904 -0.892 1.00 0.00 C ATOM 97 C TRP A 8 1.401 -5.745 0.109 1.00 0.00 C ATOM 98 O TRP A 8 0.231 -5.473 0.383 1.00 0.00 O ATOM 99 CB TRP A 8 2.418 -5.699 -2.182 1.00 0.00 C ATOM 100 CG TRP A 8 1.155 -6.076 -2.900 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.417 -7.213 -2.729 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.499 -5.325 -3.925 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.667 -7.200 -3.565 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.639 -6.053 -4.314 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.760 -4.103 -4.545 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.514 -5.598 -5.297 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.107 -3.652 -5.521 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.234 -4.398 -5.889 1.00 0.00 C ATOM 0 H TRP A 8 4.273 -4.772 -0.901 1.00 0.00 H new ATOM 0 HA TRP A 8 1.606 -4.009 -1.118 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.043 -5.110 -2.853 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.973 -6.606 -1.943 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.654 -8.006 -2.036 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.380 -7.927 -3.621 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.625 -3.520 -4.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.383 -6.173 -5.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.087 -2.708 -6.009 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.894 -4.018 -6.655 1.00 0.00 H new ATOM 119 N ALA A 9 2.061 -6.756 0.658 1.00 0.00 N ATOM 120 CA ALA A 9 1.442 -7.638 1.636 1.00 0.00 C ATOM 121 C ALA A 9 1.032 -6.874 2.890 1.00 0.00 C ATOM 122 O ALA A 9 -0.056 -7.082 3.425 1.00 0.00 O ATOM 123 CB ALA A 9 2.392 -8.770 1.994 1.00 0.00 C ATOM 0 H ALA A 9 3.031 -6.986 0.440 1.00 0.00 H new ATOM 0 HA ALA A 9 0.540 -8.057 1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.919 -9.424 2.726 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.631 -9.342 1.097 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.308 -8.356 2.415 1.00 0.00 H new ATOM 129 N THR A 10 1.909 -5.990 3.347 1.00 0.00 N ATOM 130 CA THR A 10 1.656 -5.188 4.536 1.00 0.00 C ATOM 131 C THR A 10 0.422 -4.296 4.356 1.00 0.00 C ATOM 132 O THR A 10 -0.488 -4.291 5.188 1.00 0.00 O ATOM 133 CB THR A 10 2.884 -4.313 4.853 1.00 0.00 C ATOM 134 OG1 THR A 10 4.050 -5.138 4.970 1.00 0.00 O ATOM 135 CG2 THR A 10 2.688 -3.529 6.139 1.00 0.00 C ATOM 0 H THR A 10 2.811 -5.809 2.907 1.00 0.00 H new ATOM 0 HA THR A 10 1.467 -5.870 5.365 1.00 0.00 H new ATOM 0 HB THR A 10 3.011 -3.603 4.036 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.325 -5.444 4.080 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.572 -2.922 6.334 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.817 -2.881 6.041 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.533 -4.221 6.967 1.00 0.00 H new ATOM 143 N CYS A 11 0.399 -3.553 3.260 1.00 0.00 N ATOM 144 CA CYS A 11 -0.710 -2.658 2.954 1.00 0.00 C ATOM 145 C CYS A 11 -2.006 -3.430 2.739 1.00 0.00 C ATOM 146 O CYS A 11 -3.070 -3.003 3.190 1.00 0.00 O ATOM 147 CB CYS A 11 -0.374 -1.831 1.720 1.00 0.00 C ATOM 148 SG CYS A 11 1.092 -0.774 1.926 1.00 0.00 S ATOM 0 H CYS A 11 1.142 -3.552 2.561 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.860 -1.994 3.806 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.212 -2.502 0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.230 -1.205 1.469 1.00 0.00 H new ATOM 153 N GLN A 12 -1.912 -4.560 2.049 1.00 0.00 N ATOM 154 CA GLN A 12 -3.073 -5.391 1.765 1.00 0.00 C ATOM 155 C GLN A 12 -3.644 -5.998 3.045 1.00 0.00 C ATOM 156 O GLN A 12 -4.855 -6.164 3.171 1.00 0.00 O ATOM 157 CB GLN A 12 -2.698 -6.496 0.775 1.00 0.00 C ATOM 158 CG GLN A 12 -3.884 -7.300 0.269 1.00 0.00 C ATOM 159 CD GLN A 12 -3.476 -8.344 -0.748 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.685 -9.242 -0.450 1.00 0.00 O ATOM 161 NE2 GLN A 12 -4.009 -8.238 -1.954 1.00 0.00 N ATOM 0 H GLN A 12 -1.036 -4.923 1.674 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.842 -4.760 1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.186 -6.048 -0.077 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.990 -7.173 1.253 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.375 -7.788 1.111 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.614 -6.625 -0.179 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.660 -7.480 -2.159 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.769 -8.915 -2.679 1.00 0.00 H new ATOM 170 N ALA A 13 -2.770 -6.333 3.985 1.00 0.00 N ATOM 171 CA ALA A 13 -3.198 -6.928 5.246 1.00 0.00 C ATOM 172 C ALA A 13 -3.935 -5.917 6.119 1.00 0.00 C ATOM 173 O ALA A 13 -4.992 -6.216 6.673 1.00 0.00 O ATOM 174 CB ALA A 13 -2.005 -7.499 5.996 1.00 0.00 C ATOM 0 H ALA A 13 -1.762 -6.204 3.899 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.890 -7.737 5.012 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.342 -7.939 6.935 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.526 -8.266 5.387 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.291 -6.702 6.205 1.00 0.00 H new ATOM 180 N GLN A 14 -3.363 -4.728 6.247 1.00 0.00 N ATOM 181 CA GLN A 14 -3.955 -3.672 7.065 1.00 0.00 C ATOM 182 C GLN A 14 -5.221 -3.103 6.436 1.00 0.00 C ATOM 183 O GLN A 14 -6.265 -3.014 7.084 1.00 0.00 O ATOM 184 CB GLN A 14 -2.945 -2.547 7.278 1.00 0.00 C ATOM 185 CG GLN A 14 -1.839 -2.901 8.252 1.00 0.00 C ATOM 186 CD GLN A 14 -0.735 -1.868 8.281 1.00 0.00 C ATOM 187 OE1 GLN A 14 -0.982 -0.675 8.447 1.00 0.00 O ATOM 188 NE2 GLN A 14 0.496 -2.322 8.140 1.00 0.00 N ATOM 0 H GLN A 14 -2.487 -4.467 5.794 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.226 -4.117 8.022 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.501 -2.282 6.318 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.469 -1.663 7.642 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.260 -3.005 9.252 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.418 -3.869 7.981 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.659 -3.320 8.004 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.284 -1.675 8.167 1.00 0.00 H new ATOM 197 N HIS A 15 -5.120 -2.702 5.179 1.00 0.00 N ATOM 198 CA HIS A 15 -6.248 -2.121 4.472 1.00 0.00 C ATOM 199 C HIS A 15 -7.221 -3.201 4.016 1.00 0.00 C ATOM 200 O HIS A 15 -6.812 -4.282 3.597 1.00 0.00 O ATOM 201 CB HIS A 15 -5.751 -1.268 3.302 1.00 0.00 C ATOM 202 CG HIS A 15 -4.868 -0.145 3.761 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.264 0.767 4.713 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.591 0.187 3.436 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.283 1.607 4.956 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.254 1.282 4.199 1.00 0.00 N ATOM 0 H HIS A 15 -4.265 -2.769 4.627 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.795 -1.469 5.154 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.202 -1.898 2.602 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.605 -0.860 2.762 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -6.180 0.788 5.162 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.960 -0.313 2.716 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.315 2.427 5.659 1.00 0.00 H new ATOM 215 N SER A 16 -8.508 -2.909 4.138 1.00 0.00 N ATOM 216 CA SER A 16 -9.559 -3.851 3.777 1.00 0.00 C ATOM 217 C SER A 16 -9.763 -3.929 2.262 1.00 0.00 C ATOM 218 O SER A 16 -8.806 -3.962 1.487 1.00 0.00 O ATOM 219 CB SER A 16 -10.860 -3.430 4.460 1.00 0.00 C ATOM 220 OG SER A 16 -11.209 -2.104 4.092 1.00 0.00 O ATOM 0 H SER A 16 -8.853 -2.015 4.489 1.00 0.00 H new ATOM 0 HA SER A 16 -9.259 -4.844 4.113 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.662 -4.114 4.181 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.747 -3.495 5.542 1.00 0.00 H new ATOM 0 HG SER A 16 -12.045 -1.850 4.536 1.00 0.00 H new ATOM 226 N ILE A 17 -11.028 -3.947 1.854 1.00 0.00 N ATOM 227 CA ILE A 17 -11.399 -4.016 0.446 1.00 0.00 C ATOM 228 C ILE A 17 -11.217 -2.666 -0.240 1.00 0.00 C ATOM 229 O ILE A 17 -11.567 -2.495 -1.406 1.00 0.00 O ATOM 230 CB ILE A 17 -12.865 -4.463 0.284 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.804 -3.476 0.983 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.048 -5.856 0.855 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.274 -3.774 0.775 1.00 0.00 C ATOM 0 H ILE A 17 -11.824 -3.914 2.491 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.741 -4.748 -0.022 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.111 -4.481 -0.778 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.590 -3.481 2.052 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.593 -2.470 0.621 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.087 -6.164 0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.400 -6.554 0.326 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.789 -5.852 1.914 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.874 -3.031 1.301 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.505 -3.739 -0.290 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.503 -4.766 1.164 1.00 0.00 H new ATOM 245 N TYR A 18 -10.672 -1.713 0.495 1.00 0.00 N ATOM 246 CA TYR A 18 -10.443 -0.377 -0.027 1.00 0.00 C ATOM 247 C TYR A 18 -9.001 -0.237 -0.498 1.00 0.00 C ATOM 248 O TYR A 18 -8.614 0.784 -1.070 1.00 0.00 O ATOM 249 CB TYR A 18 -10.760 0.676 1.040 1.00 0.00 C ATOM 250 CG TYR A 18 -12.237 0.817 1.352 1.00 0.00 C ATOM 251 CD1 TYR A 18 -13.016 -0.284 1.698 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.854 2.060 1.299 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.362 -0.145 1.977 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.199 2.204 1.579 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.947 1.098 1.917 1.00 0.00 C ATOM 256 OH TYR A 18 -16.290 1.235 2.195 1.00 0.00 O ATOM 0 H TYR A 18 -10.378 -1.841 1.463 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.106 -0.217 -0.877 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.229 0.420 1.957 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.376 1.641 0.708 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.561 -1.262 1.749 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.272 2.930 1.034 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.953 -1.010 2.241 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.662 3.179 1.533 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.547 2.177 2.109 1.00 0.00 H new ATOM 266 N PHE A 19 -8.222 -1.287 -0.268 1.00 0.00 N ATOM 267 CA PHE A 19 -6.823 -1.328 -0.674 1.00 0.00 C ATOM 268 C PHE A 19 -6.708 -1.217 -2.191 1.00 0.00 C ATOM 269 O PHE A 19 -7.336 -1.979 -2.926 1.00 0.00 O ATOM 270 CB PHE A 19 -6.193 -2.641 -0.192 1.00 0.00 C ATOM 271 CG PHE A 19 -4.811 -2.903 -0.718 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.736 -2.135 -0.311 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.594 -3.930 -1.621 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.466 -2.386 -0.796 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.328 -4.186 -2.112 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.263 -3.413 -1.698 1.00 0.00 C ATOM 0 H PHE A 19 -8.542 -2.133 0.204 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.295 -0.486 -0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.157 -2.633 0.897 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.841 -3.468 -0.483 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.890 -1.331 0.393 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.425 -4.539 -1.946 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.633 -1.780 -0.470 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.173 -4.989 -2.818 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.272 -3.610 -2.078 1.00 0.00 H new ATOM 286 N ARG A 20 -5.896 -0.280 -2.655 1.00 0.00 N ATOM 287 CA ARG A 20 -5.700 -0.097 -4.083 1.00 0.00 C ATOM 288 C ARG A 20 -4.423 -0.807 -4.506 1.00 0.00 C ATOM 289 O ARG A 20 -4.464 -1.907 -5.054 1.00 0.00 O ATOM 290 CB ARG A 20 -5.620 1.393 -4.436 1.00 0.00 C ATOM 291 CG ARG A 20 -5.516 1.660 -5.931 1.00 0.00 C ATOM 292 CD ARG A 20 -6.835 1.391 -6.635 1.00 0.00 C ATOM 293 NE ARG A 20 -7.768 2.509 -6.501 1.00 0.00 N ATOM 294 CZ ARG A 20 -9.064 2.438 -6.802 1.00 0.00 C ATOM 295 NH1 ARG A 20 -9.606 1.273 -7.136 1.00 0.00 N ATOM 296 NH2 ARG A 20 -9.822 3.528 -6.752 1.00 0.00 N ATOM 0 H ARG A 20 -5.365 0.362 -2.067 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.550 -0.523 -4.616 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.503 1.898 -4.046 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.756 1.830 -3.936 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.217 2.695 -6.097 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.737 1.030 -6.361 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.649 1.199 -7.692 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.288 0.490 -6.223 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.404 3.397 -6.156 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.030 0.431 -7.162 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.598 1.219 -7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.412 4.422 -6.483 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.814 3.470 -6.983 1.00 0.00 H new ATOM 310 N ARG A 21 -3.292 -0.188 -4.221 1.00 0.00 N ATOM 311 CA ARG A 21 -2.003 -0.769 -4.540 1.00 0.00 C ATOM 312 C ARG A 21 -1.008 -0.449 -3.439 1.00 0.00 C ATOM 313 O ARG A 21 -1.289 0.357 -2.552 1.00 0.00 O ATOM 314 CB ARG A 21 -1.476 -0.272 -5.893 1.00 0.00 C ATOM 315 CG ARG A 21 -1.177 1.218 -5.937 1.00 0.00 C ATOM 316 CD ARG A 21 -0.396 1.591 -7.187 1.00 0.00 C ATOM 317 NE ARG A 21 -0.050 3.012 -7.217 1.00 0.00 N ATOM 318 CZ ARG A 21 0.718 3.579 -8.148 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.243 2.849 -9.125 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.961 4.879 -8.093 1.00 0.00 N ATOM 0 H ARG A 21 -3.242 0.723 -3.766 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.129 -1.849 -4.614 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.567 -0.821 -6.140 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.210 -0.507 -6.664 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.111 1.779 -5.909 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.608 1.503 -5.052 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.516 0.995 -7.235 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.986 1.343 -8.070 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.421 3.608 -6.477 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.060 1.846 -9.167 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.829 3.291 -9.833 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.562 5.441 -7.341 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.548 5.319 -8.802 1.00 0.00 H new ATOM 334 N ALA A 22 0.147 -1.072 -3.505 1.00 0.00 N ATOM 335 CA ALA A 22 1.198 -0.852 -2.536 1.00 0.00 C ATOM 336 C ALA A 22 2.530 -0.864 -3.247 1.00 0.00 C ATOM 337 O ALA A 22 2.698 -1.582 -4.233 1.00 0.00 O ATOM 338 CB ALA A 22 1.156 -1.902 -1.446 1.00 0.00 C ATOM 0 H ALA A 22 0.385 -1.746 -4.233 1.00 0.00 H new ATOM 0 HA ALA A 22 1.053 0.117 -2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.956 -1.715 -0.730 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.194 -1.858 -0.935 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.288 -2.890 -1.887 1.00 0.00 H new ATOM 344 N PHE A 23 3.461 -0.062 -2.774 1.00 0.00 N ATOM 345 CA PHE A 23 4.770 0.021 -3.396 1.00 0.00 C ATOM 346 C PHE A 23 5.772 0.648 -2.448 1.00 0.00 C ATOM 347 O PHE A 23 5.398 1.297 -1.470 1.00 0.00 O ATOM 348 CB PHE A 23 4.694 0.827 -4.702 1.00 0.00 C ATOM 349 CG PHE A 23 4.165 2.230 -4.538 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.960 3.234 -4.001 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.870 2.543 -4.919 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.474 4.517 -3.849 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.379 3.825 -4.768 1.00 0.00 C ATOM 354 CZ PHE A 23 3.182 4.813 -4.233 1.00 0.00 C ATOM 0 H PHE A 23 3.338 0.542 -1.961 1.00 0.00 H new ATOM 0 HA PHE A 23 5.103 -0.990 -3.630 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.690 0.876 -5.143 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.059 0.292 -5.408 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.972 3.008 -3.698 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.237 1.775 -5.339 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.104 5.288 -3.430 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.367 4.055 -5.068 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.799 5.816 -4.115 1.00 0.00 H new ATOM 364 N CYS A 24 7.042 0.472 -2.747 1.00 0.00 N ATOM 365 CA CYS A 24 8.084 1.041 -1.931 1.00 0.00 C ATOM 366 C CYS A 24 8.576 2.330 -2.563 1.00 0.00 C ATOM 367 O CYS A 24 9.142 2.323 -3.657 1.00 0.00 O ATOM 368 CB CYS A 24 9.240 0.057 -1.773 1.00 0.00 C ATOM 369 SG CYS A 24 10.659 0.739 -0.864 1.00 0.00 S ATOM 0 H CYS A 24 7.374 -0.062 -3.550 1.00 0.00 H new ATOM 0 HA CYS A 24 7.681 1.255 -0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.881 -0.832 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.572 -0.262 -2.761 1.00 0.00 H new ATOM 0 HG CYS A 24 11.591 -0.163 -0.775 1.00 0.00 H new ATOM 374 N ASP A 25 8.361 3.431 -1.875 1.00 0.00 N ATOM 375 CA ASP A 25 8.789 4.729 -2.361 1.00 0.00 C ATOM 376 C ASP A 25 10.022 5.160 -1.597 1.00 0.00 C ATOM 377 O ASP A 25 10.005 5.187 -0.367 1.00 0.00 O ATOM 378 CB ASP A 25 7.677 5.761 -2.198 1.00 0.00 C ATOM 379 CG ASP A 25 8.069 7.122 -2.732 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.276 7.250 -3.956 1.00 0.00 O ATOM 381 OD2 ASP A 25 8.164 8.071 -1.929 1.00 0.00 O ATOM 0 H ASP A 25 7.889 3.454 -0.971 1.00 0.00 H new ATOM 0 HA ASP A 25 9.023 4.655 -3.423 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.784 5.414 -2.717 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.418 5.849 -1.143 1.00 0.00 H new ATOM 386 N ARG A 26 11.089 5.474 -2.330 1.00 0.00 N ATOM 387 CA ARG A 26 12.354 5.881 -1.733 1.00 0.00 C ATOM 388 C ARG A 26 12.901 4.753 -0.858 1.00 0.00 C ATOM 389 O ARG A 26 13.608 3.864 -1.337 1.00 0.00 O ATOM 390 CB ARG A 26 12.178 7.161 -0.914 1.00 0.00 C ATOM 391 CG ARG A 26 11.794 8.375 -1.741 1.00 0.00 C ATOM 392 CD ARG A 26 11.328 9.516 -0.854 1.00 0.00 C ATOM 393 NE ARG A 26 9.985 9.285 -0.320 1.00 0.00 N ATOM 394 CZ ARG A 26 9.485 9.918 0.742 1.00 0.00 C ATOM 395 NH1 ARG A 26 10.245 10.753 1.436 1.00 0.00 N ATOM 396 NH2 ARG A 26 8.234 9.697 1.125 1.00 0.00 N ATOM 0 H ARG A 26 11.098 5.453 -3.350 1.00 0.00 H new ATOM 0 HA ARG A 26 13.068 6.087 -2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.412 6.993 -0.157 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.108 7.373 -0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.648 8.698 -2.336 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.002 8.107 -2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.029 9.643 -0.029 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.336 10.445 -1.425 1.00 0.00 H new ATOM 0 HE ARG A 26 9.395 8.598 -0.789 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.213 10.912 1.158 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.861 11.237 2.248 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.650 9.041 0.607 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.856 10.184 1.938 1.00 0.00 H new ATOM 410 N SER A 27 12.531 4.783 0.409 1.00 0.00 N ATOM 411 CA SER A 27 12.928 3.770 1.366 1.00 0.00 C ATOM 412 C SER A 27 11.838 3.646 2.422 1.00 0.00 C ATOM 413 O SER A 27 12.108 3.405 3.600 1.00 0.00 O ATOM 414 CB SER A 27 14.262 4.146 2.010 1.00 0.00 C ATOM 415 OG SER A 27 14.236 5.477 2.499 1.00 0.00 O ATOM 0 H SER A 27 11.943 5.516 0.804 1.00 0.00 H new ATOM 0 HA SER A 27 13.058 2.812 0.862 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.481 3.459 2.828 1.00 0.00 H new ATOM 0 HB3 SER A 27 15.065 4.039 1.280 1.00 0.00 H new ATOM 0 HG SER A 27 15.100 5.692 2.908 1.00 0.00 H new ATOM 421 N GLN A 28 10.601 3.829 1.977 1.00 0.00 N ATOM 422 CA GLN A 28 9.440 3.766 2.851 1.00 0.00 C ATOM 423 C GLN A 28 8.296 3.035 2.158 1.00 0.00 C ATOM 424 O GLN A 28 8.029 3.258 0.974 1.00 0.00 O ATOM 425 CB GLN A 28 8.975 5.179 3.225 1.00 0.00 C ATOM 426 CG GLN A 28 10.057 6.057 3.840 1.00 0.00 C ATOM 427 CD GLN A 28 9.564 7.452 4.188 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.262 7.672 4.070 1.00 0.00 O flip ATOM 429 NE2 GLN A 28 10.347 8.322 4.570 1.00 0.00 N flip ATOM 0 H GLN A 28 10.376 4.025 1.002 1.00 0.00 H new ATOM 0 HA GLN A 28 9.724 3.226 3.754 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.591 5.670 2.331 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.145 5.101 3.927 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.438 5.577 4.741 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.892 6.136 3.144 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.342 8.114 4.648 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.000 9.251 4.809 1.00 0.00 H new ATOM 438 N CYS A 29 7.616 2.182 2.903 1.00 0.00 N ATOM 439 CA CYS A 29 6.485 1.436 2.375 1.00 0.00 C ATOM 440 C CYS A 29 5.287 2.366 2.243 1.00 0.00 C ATOM 441 O CYS A 29 4.865 2.982 3.223 1.00 0.00 O ATOM 442 CB CYS A 29 6.160 0.260 3.306 1.00 0.00 C ATOM 443 SG CYS A 29 4.624 -0.641 2.905 1.00 0.00 S ATOM 0 H CYS A 29 7.828 1.987 3.881 1.00 0.00 H new ATOM 0 HA CYS A 29 6.731 1.037 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.992 -0.443 3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.088 0.634 4.327 1.00 0.00 H new ATOM 448 N LYS A 30 4.746 2.486 1.039 1.00 0.00 N ATOM 449 CA LYS A 30 3.607 3.357 0.817 1.00 0.00 C ATOM 450 C LYS A 30 2.360 2.552 0.487 1.00 0.00 C ATOM 451 O LYS A 30 2.366 1.699 -0.404 1.00 0.00 O ATOM 452 CB LYS A 30 3.901 4.367 -0.294 1.00 0.00 C ATOM 453 CG LYS A 30 2.781 5.376 -0.501 1.00 0.00 C ATOM 454 CD LYS A 30 2.466 6.138 0.780 1.00 0.00 C ATOM 455 CE LYS A 30 3.673 6.896 1.306 1.00 0.00 C ATOM 456 NZ LYS A 30 3.377 7.575 2.593 1.00 0.00 N ATOM 0 H LYS A 30 5.076 1.994 0.209 1.00 0.00 H new ATOM 0 HA LYS A 30 3.423 3.906 1.741 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.822 4.900 -0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.075 3.831 -1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.065 6.080 -1.283 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.885 4.860 -0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.652 6.838 0.594 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.118 5.439 1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.505 6.206 1.442 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.988 7.635 0.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.224 8.082 2.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.599 8.252 2.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.100 6.867 3.303 1.00 0.00 H new ATOM 470 N CYS A 31 1.295 2.836 1.216 1.00 0.00 N ATOM 471 CA CYS A 31 0.031 2.155 1.026 1.00 0.00 C ATOM 472 C CYS A 31 -0.974 3.044 0.316 1.00 0.00 C ATOM 473 O CYS A 31 -1.175 4.203 0.690 1.00 0.00 O ATOM 474 CB CYS A 31 -0.544 1.727 2.369 1.00 0.00 C ATOM 475 SG CYS A 31 0.508 0.581 3.314 1.00 0.00 S ATOM 0 H CYS A 31 1.284 3.542 1.952 1.00 0.00 H new ATOM 0 HA CYS A 31 0.220 1.277 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.723 2.617 2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.512 1.256 2.201 1.00 0.00 H new ATOM 480 N VAL A 32 -1.617 2.490 -0.697 1.00 0.00 N ATOM 481 CA VAL A 32 -2.619 3.211 -1.455 1.00 0.00 C ATOM 482 C VAL A 32 -3.981 2.591 -1.194 1.00 0.00 C ATOM 483 O VAL A 32 -4.121 1.365 -1.191 1.00 0.00 O ATOM 484 CB VAL A 32 -2.305 3.181 -2.957 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.235 4.103 -3.722 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.852 3.552 -3.185 1.00 0.00 C ATOM 0 H VAL A 32 -1.459 1.534 -1.014 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.619 4.253 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.467 2.171 -3.332 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.993 4.065 -4.784 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.267 3.784 -3.573 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.115 5.124 -3.359 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.634 3.529 -4.253 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.667 4.554 -2.798 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.209 2.839 -2.668 1.00 0.00 H new ATOM 496 N PHE A 33 -4.971 3.427 -0.933 1.00 0.00 N ATOM 497 CA PHE A 33 -6.306 2.948 -0.622 1.00 0.00 C ATOM 498 C PHE A 33 -7.326 4.064 -0.746 1.00 0.00 C ATOM 499 O PHE A 33 -6.995 5.244 -0.626 1.00 0.00 O ATOM 500 CB PHE A 33 -6.326 2.383 0.804 1.00 0.00 C ATOM 501 CG PHE A 33 -5.922 3.390 1.849 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.584 3.595 2.152 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.876 4.142 2.515 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.208 4.527 3.098 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.506 5.076 3.461 1.00 0.00 C ATOM 506 CZ PHE A 33 -5.170 5.269 3.752 1.00 0.00 C ATOM 0 H PHE A 33 -4.875 4.442 -0.930 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.569 2.165 -1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.328 2.018 1.029 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.655 1.525 0.857 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.827 3.018 1.641 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.922 3.995 2.291 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -3.163 4.675 3.326 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.260 5.655 3.973 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.878 6.000 4.491 1.00 0.00 H new ATOM 516 N VAL A 34 -8.567 3.679 -0.968 1.00 0.00 N ATOM 517 CA VAL A 34 -9.652 4.637 -1.084 1.00 0.00 C ATOM 518 C VAL A 34 -10.398 4.744 0.233 1.00 0.00 C ATOM 519 O VAL A 34 -10.232 3.907 1.122 1.00 0.00 O ATOM 520 CB VAL A 34 -10.644 4.278 -2.205 1.00 0.00 C ATOM 521 CG1 VAL A 34 -10.031 4.570 -3.559 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.074 2.825 -2.106 1.00 0.00 C ATOM 0 H VAL A 34 -8.851 2.705 -1.072 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.199 5.595 -1.340 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.535 4.895 -2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.742 4.312 -4.344 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.785 5.630 -3.626 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.124 3.979 -3.683 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.775 2.597 -2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.200 2.180 -2.193 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.557 2.653 -1.144 1.00 0.00 H new