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= -0.41 X(o=-0.41,f=-0.059) USER MOD Single : A 5 GLN : amide:sc= -0.192 X(o=-0.19,f=-0.19) USER MOD Single : A 6 SER OG : rot -18:sc= -0.868! USER MOD Single : A 10 THR OG1 : rot 75:sc= 0.672 USER MOD Single : A 12 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 15 HIS : no HE2:sc= -1.09 X(o=-1.1,f=-1.2) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0988 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 -50:sc= 0.137 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 10.567 -3.130 0.726 1.00 0.00 N ATOM 24 CA ASN A 3 10.501 -3.953 -0.472 1.00 0.00 C ATOM 25 C ASN A 3 9.091 -3.922 -1.045 1.00 0.00 C ATOM 26 O ASN A 3 8.118 -3.894 -0.298 1.00 0.00 O ATOM 27 CB ASN A 3 10.932 -5.382 -0.161 1.00 0.00 C ATOM 28 CG ASN A 3 11.155 -6.202 -1.414 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.963 -5.844 -2.275 1.00 0.00 O ATOM 30 ND2 ASN A 3 10.462 -7.319 -1.512 1.00 0.00 N ATOM 0 HA ASN A 3 11.186 -3.551 -1.218 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.851 -5.362 0.426 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.171 -5.863 0.454 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.584 -7.925 -2.323 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.804 -7.577 -0.777 1.00 0.00 H new ATOM 37 N PHE A 4 8.983 -3.904 -2.365 1.00 0.00 N ATOM 38 CA PHE A 4 7.683 -3.855 -3.030 1.00 0.00 C ATOM 39 C PHE A 4 6.780 -5.011 -2.596 1.00 0.00 C ATOM 40 O PHE A 4 5.616 -4.804 -2.256 1.00 0.00 O ATOM 41 CB PHE A 4 7.872 -3.877 -4.550 1.00 0.00 C ATOM 42 CG PHE A 4 6.590 -3.999 -5.325 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.572 -3.075 -5.166 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.406 -5.047 -6.210 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.395 -3.195 -5.878 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.230 -5.170 -6.924 1.00 0.00 C ATOM 47 CZ PHE A 4 4.224 -4.243 -6.757 1.00 0.00 C ATOM 0 H PHE A 4 9.780 -3.923 -3.001 1.00 0.00 H new ATOM 0 HA PHE A 4 7.194 -2.926 -2.737 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.383 -2.964 -4.855 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.524 -4.710 -4.813 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.699 -2.252 -4.478 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.191 -5.777 -6.344 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.608 -2.467 -5.746 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.099 -5.992 -7.612 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.303 -4.337 -7.314 1.00 0.00 H new ATOM 57 N GLN A 5 7.319 -6.222 -2.617 1.00 0.00 N ATOM 58 CA GLN A 5 6.554 -7.407 -2.239 1.00 0.00 C ATOM 59 C GLN A 5 6.109 -7.357 -0.780 1.00 0.00 C ATOM 60 O GLN A 5 4.956 -7.658 -0.464 1.00 0.00 O ATOM 61 CB GLN A 5 7.368 -8.674 -2.493 1.00 0.00 C ATOM 62 CG GLN A 5 7.561 -8.980 -3.966 1.00 0.00 C ATOM 63 CD GLN A 5 6.246 -9.120 -4.706 1.00 0.00 C ATOM 64 OE1 GLN A 5 5.365 -9.872 -4.292 1.00 0.00 O ATOM 65 NE2 GLN A 5 6.106 -8.406 -5.810 1.00 0.00 N ATOM 0 H GLN A 5 8.283 -6.412 -2.891 1.00 0.00 H new ATOM 0 HA GLN A 5 5.658 -7.424 -2.860 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.345 -8.571 -2.020 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.870 -9.518 -2.016 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.150 -8.186 -4.425 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.133 -9.902 -4.071 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.860 -7.794 -6.120 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.244 -8.468 -6.351 1.00 0.00 H new ATOM 74 N SER A 6 7.021 -6.976 0.105 1.00 0.00 N ATOM 75 CA SER A 6 6.712 -6.894 1.524 1.00 0.00 C ATOM 76 C SER A 6 5.690 -5.793 1.782 1.00 0.00 C ATOM 77 O SER A 6 4.738 -5.979 2.542 1.00 0.00 O ATOM 78 CB SER A 6 7.992 -6.652 2.328 1.00 0.00 C ATOM 79 OG SER A 6 8.648 -5.468 1.918 1.00 0.00 O ATOM 0 H SER A 6 7.979 -6.720 -0.135 1.00 0.00 H new ATOM 0 HA SER A 6 6.278 -7.840 1.847 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.749 -6.586 3.389 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.664 -7.502 2.208 1.00 0.00 H new ATOM 0 HG SER A 6 8.326 -5.206 1.030 1.00 0.00 H new ATOM 85 N CYS A 7 5.892 -4.654 1.133 1.00 0.00 N ATOM 86 CA CYS A 7 4.997 -3.516 1.270 1.00 0.00 C ATOM 87 C CYS A 7 3.593 -3.885 0.808 1.00 0.00 C ATOM 88 O CYS A 7 2.606 -3.570 1.478 1.00 0.00 O ATOM 89 CB CYS A 7 5.522 -2.326 0.465 1.00 0.00 C ATOM 90 SG CYS A 7 4.563 -0.796 0.693 1.00 0.00 S ATOM 0 H CYS A 7 6.676 -4.495 0.501 1.00 0.00 H new ATOM 0 HA CYS A 7 4.955 -3.235 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.558 -2.139 0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.522 -2.588 -0.593 1.00 0.00 H new ATOM 95 N TRP A 8 3.511 -4.571 -0.331 1.00 0.00 N ATOM 96 CA TRP A 8 2.235 -5.000 -0.881 1.00 0.00 C ATOM 97 C TRP A 8 1.478 -5.837 0.140 1.00 0.00 C ATOM 98 O TRP A 8 0.302 -5.594 0.405 1.00 0.00 O ATOM 99 CB TRP A 8 2.461 -5.814 -2.157 1.00 0.00 C ATOM 100 CG TRP A 8 1.190 -6.215 -2.843 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.506 -7.387 -2.695 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.461 -5.445 -3.803 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.613 -7.382 -3.485 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.663 -6.204 -4.180 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.646 -4.186 -4.374 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.596 -5.742 -5.104 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.280 -3.730 -5.292 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.389 -4.505 -5.648 1.00 0.00 C ATOM 0 H TRP A 8 4.320 -4.841 -0.890 1.00 0.00 H new ATOM 0 HA TRP A 8 1.643 -4.117 -1.123 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.069 -5.230 -2.848 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.030 -6.710 -1.911 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.804 -8.200 -2.049 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.299 -8.135 -3.546 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.497 -3.579 -4.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.452 -6.339 -5.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.145 -2.758 -5.743 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.096 -4.118 -6.367 1.00 0.00 H new ATOM 119 N ALA A 9 2.166 -6.814 0.719 1.00 0.00 N ATOM 120 CA ALA A 9 1.568 -7.689 1.717 1.00 0.00 C ATOM 121 C ALA A 9 1.108 -6.897 2.940 1.00 0.00 C ATOM 122 O ALA A 9 0.005 -7.109 3.448 1.00 0.00 O ATOM 123 CB ALA A 9 2.554 -8.773 2.125 1.00 0.00 C ATOM 0 H ALA A 9 3.143 -7.020 0.512 1.00 0.00 H new ATOM 0 HA ALA A 9 0.691 -8.160 1.274 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.094 -9.421 2.872 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.827 -9.364 1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.448 -8.312 2.545 1.00 0.00 H new ATOM 129 N THR A 10 1.956 -5.984 3.401 1.00 0.00 N ATOM 130 CA THR A 10 1.647 -5.153 4.557 1.00 0.00 C ATOM 131 C THR A 10 0.404 -4.292 4.304 1.00 0.00 C ATOM 132 O THR A 10 -0.529 -4.270 5.113 1.00 0.00 O ATOM 133 CB THR A 10 2.850 -4.254 4.912 1.00 0.00 C ATOM 134 OG1 THR A 10 3.998 -5.067 5.208 1.00 0.00 O ATOM 135 CG2 THR A 10 2.542 -3.360 6.103 1.00 0.00 C ATOM 0 H THR A 10 2.870 -5.801 2.987 1.00 0.00 H new ATOM 0 HA THR A 10 1.438 -5.815 5.397 1.00 0.00 H new ATOM 0 HB THR A 10 3.058 -3.619 4.051 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.363 -5.433 4.375 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.410 -2.740 6.327 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.691 -2.721 5.868 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.304 -3.977 6.969 1.00 0.00 H new ATOM 143 N CYS A 11 0.392 -3.594 3.175 1.00 0.00 N ATOM 144 CA CYS A 11 -0.732 -2.742 2.810 1.00 0.00 C ATOM 145 C CYS A 11 -1.996 -3.570 2.585 1.00 0.00 C ATOM 146 O CYS A 11 -3.090 -3.158 2.969 1.00 0.00 O ATOM 147 CB CYS A 11 -0.399 -1.938 1.553 1.00 0.00 C ATOM 148 SG CYS A 11 1.012 -0.805 1.745 1.00 0.00 S ATOM 0 H CYS A 11 1.151 -3.602 2.494 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.918 -2.053 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.187 -2.630 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.277 -1.361 1.261 1.00 0.00 H new ATOM 153 N GLN A 12 -1.828 -4.732 1.966 1.00 0.00 N ATOM 154 CA GLN A 12 -2.935 -5.638 1.675 1.00 0.00 C ATOM 155 C GLN A 12 -3.582 -6.150 2.957 1.00 0.00 C ATOM 156 O GLN A 12 -4.798 -6.331 3.021 1.00 0.00 O ATOM 157 CB GLN A 12 -2.423 -6.816 0.843 1.00 0.00 C ATOM 158 CG GLN A 12 -3.482 -7.848 0.494 1.00 0.00 C ATOM 159 CD GLN A 12 -2.914 -9.031 -0.272 1.00 0.00 C ATOM 160 OE1 GLN A 12 -1.624 -8.981 -0.571 1.00 0.00 O flip ATOM 161 NE2 GLN A 12 -3.628 -9.980 -0.594 1.00 0.00 N flip ATOM 0 H GLN A 12 -0.920 -5.074 1.651 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.691 -5.089 1.113 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.990 -6.431 -0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.620 -7.309 1.390 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.952 -8.205 1.410 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.263 -7.375 -0.102 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.617 -9.981 -0.345 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.231 -10.765 -1.110 1.00 0.00 H new ATOM 170 N ALA A 13 -2.761 -6.399 3.965 1.00 0.00 N ATOM 171 CA ALA A 13 -3.249 -6.906 5.240 1.00 0.00 C ATOM 172 C ALA A 13 -4.012 -5.840 6.018 1.00 0.00 C ATOM 173 O ALA A 13 -5.139 -6.069 6.457 1.00 0.00 O ATOM 174 CB ALA A 13 -2.093 -7.438 6.073 1.00 0.00 C ATOM 0 H ALA A 13 -1.752 -6.258 3.926 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.942 -7.720 5.027 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.472 -7.814 7.023 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.598 -8.246 5.535 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.379 -6.636 6.259 1.00 0.00 H new ATOM 180 N GLN A 14 -3.386 -4.683 6.196 1.00 0.00 N ATOM 181 CA GLN A 14 -3.996 -3.583 6.941 1.00 0.00 C ATOM 182 C GLN A 14 -5.223 -3.016 6.231 1.00 0.00 C ATOM 183 O GLN A 14 -6.289 -2.877 6.833 1.00 0.00 O ATOM 184 CB GLN A 14 -2.972 -2.475 7.182 1.00 0.00 C ATOM 185 CG GLN A 14 -1.904 -2.846 8.196 1.00 0.00 C ATOM 186 CD GLN A 14 -0.900 -1.733 8.421 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.270 -0.588 8.679 1.00 0.00 O ATOM 188 NE2 GLN A 14 0.377 -2.064 8.347 1.00 0.00 N ATOM 0 H GLN A 14 -2.454 -4.480 5.835 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.328 -3.986 7.898 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.492 -2.223 6.236 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.491 -1.580 7.524 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.380 -3.097 9.144 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.380 -3.739 7.856 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.643 -3.025 8.131 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.097 -1.359 8.506 1.00 0.00 H new ATOM 197 N HIS A 15 -5.077 -2.688 4.955 1.00 0.00 N ATOM 198 CA HIS A 15 -6.185 -2.140 4.190 1.00 0.00 C ATOM 199 C HIS A 15 -7.100 -3.255 3.713 1.00 0.00 C ATOM 200 O HIS A 15 -6.639 -4.257 3.173 1.00 0.00 O ATOM 201 CB HIS A 15 -5.672 -1.307 3.013 1.00 0.00 C ATOM 202 CG HIS A 15 -4.894 -0.109 3.453 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.424 0.865 4.266 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.604 0.247 3.238 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.502 1.762 4.537 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.383 1.415 3.930 1.00 0.00 N ATOM 0 H HIS A 15 -4.208 -2.791 4.432 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.762 -1.480 4.838 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.043 -1.931 2.378 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.517 -0.984 2.406 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -6.385 0.888 4.607 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.884 -0.287 2.636 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.638 2.638 5.154 1.00 0.00 H new ATOM 215 N SER A 16 -8.393 -3.085 3.941 1.00 0.00 N ATOM 216 CA SER A 16 -9.377 -4.084 3.558 1.00 0.00 C ATOM 217 C SER A 16 -9.682 -4.022 2.060 1.00 0.00 C ATOM 218 O SER A 16 -8.775 -3.980 1.224 1.00 0.00 O ATOM 219 CB SER A 16 -10.660 -3.893 4.377 1.00 0.00 C ATOM 220 OG SER A 16 -11.532 -5.004 4.238 1.00 0.00 O ATOM 0 H SER A 16 -8.787 -2.259 4.392 1.00 0.00 H new ATOM 0 HA SER A 16 -8.962 -5.070 3.768 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.406 -3.757 5.428 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.169 -2.986 4.052 1.00 0.00 H new ATOM 0 HG SER A 16 -12.340 -4.855 4.772 1.00 0.00 H new ATOM 226 N ILE A 17 -10.967 -4.037 1.730 1.00 0.00 N ATOM 227 CA ILE A 17 -11.423 -4.009 0.342 1.00 0.00 C ATOM 228 C ILE A 17 -11.186 -2.654 -0.321 1.00 0.00 C ATOM 229 O ILE A 17 -11.459 -2.480 -1.507 1.00 0.00 O ATOM 230 CB ILE A 17 -12.917 -4.374 0.233 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.791 -3.295 0.874 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.171 -5.714 0.897 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.275 -3.566 0.756 1.00 0.00 C ATOM 0 H ILE A 17 -11.723 -4.069 2.414 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.829 -4.756 -0.185 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.179 -4.441 -0.823 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.529 -3.207 1.928 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.568 -2.335 0.409 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.229 -5.965 0.816 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.576 -6.483 0.404 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.891 -5.658 1.949 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.831 -2.759 1.233 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.552 -3.625 -0.297 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.513 -4.510 1.247 1.00 0.00 H new ATOM 245 N TYR A 18 -10.671 -1.698 0.437 1.00 0.00 N ATOM 246 CA TYR A 18 -10.399 -0.376 -0.106 1.00 0.00 C ATOM 247 C TYR A 18 -8.932 -0.259 -0.499 1.00 0.00 C ATOM 248 O TYR A 18 -8.474 0.795 -0.945 1.00 0.00 O ATOM 249 CB TYR A 18 -10.782 0.721 0.891 1.00 0.00 C ATOM 250 CG TYR A 18 -12.271 1.001 0.954 1.00 0.00 C ATOM 251 CD1 TYR A 18 -13.194 -0.017 1.178 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.753 2.289 0.774 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.550 0.250 1.220 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.104 2.562 0.817 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.998 1.542 1.038 1.00 0.00 C ATOM 256 OH TYR A 18 -16.347 1.813 1.076 1.00 0.00 O ATOM 0 H TYR A 18 -10.434 -1.811 1.423 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.011 -0.242 -0.998 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.434 0.434 1.883 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.260 1.640 0.623 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.846 -1.029 1.321 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.056 3.095 0.597 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -15.255 -0.549 1.394 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.458 3.573 0.678 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.492 2.771 0.931 1.00 0.00 H new ATOM 266 N PHE A 19 -8.214 -1.369 -0.364 1.00 0.00 N ATOM 267 CA PHE A 19 -6.810 -1.430 -0.736 1.00 0.00 C ATOM 268 C PHE A 19 -6.689 -1.368 -2.250 1.00 0.00 C ATOM 269 O PHE A 19 -7.287 -2.181 -2.958 1.00 0.00 O ATOM 270 CB PHE A 19 -6.186 -2.729 -0.209 1.00 0.00 C ATOM 271 CG PHE A 19 -4.816 -3.032 -0.748 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.733 -2.234 -0.429 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.619 -4.125 -1.576 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.475 -2.521 -0.926 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.365 -4.417 -2.076 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.292 -3.613 -1.751 1.00 0.00 C ATOM 0 H PHE A 19 -8.588 -2.244 0.004 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.279 -0.585 -0.297 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.130 -2.674 0.878 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.849 -3.559 -0.452 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.871 -1.378 0.215 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.456 -4.757 -1.834 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.636 -1.891 -0.669 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.225 -5.273 -2.720 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.310 -3.837 -2.141 1.00 0.00 H new ATOM 286 N ARG A 20 -5.929 -0.412 -2.752 1.00 0.00 N ATOM 287 CA ARG A 20 -5.759 -0.280 -4.186 1.00 0.00 C ATOM 288 C ARG A 20 -4.444 -0.915 -4.607 1.00 0.00 C ATOM 289 O ARG A 20 -4.426 -2.006 -5.172 1.00 0.00 O ATOM 290 CB ARG A 20 -5.813 1.193 -4.603 1.00 0.00 C ATOM 291 CG ARG A 20 -5.905 1.405 -6.109 1.00 0.00 C ATOM 292 CD ARG A 20 -7.055 0.612 -6.725 1.00 0.00 C ATOM 293 NE ARG A 20 -8.358 0.953 -6.143 1.00 0.00 N ATOM 294 CZ ARG A 20 -9.009 2.100 -6.359 1.00 0.00 C ATOM 295 NH1 ARG A 20 -8.529 2.998 -7.211 1.00 0.00 N ATOM 296 NH2 ARG A 20 -10.166 2.329 -5.747 1.00 0.00 N ATOM 0 H ARG A 20 -5.425 0.277 -2.194 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.575 -0.798 -4.689 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.673 1.664 -4.126 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.924 1.699 -4.228 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.042 2.466 -6.319 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.967 1.106 -6.576 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.083 0.796 -7.799 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.869 -0.453 -6.589 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.798 0.266 -5.530 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.657 2.815 -7.707 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.033 3.871 -7.370 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.555 1.630 -5.114 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.665 3.204 -5.910 1.00 0.00 H new ATOM 310 N ARG A 21 -3.345 -0.245 -4.307 1.00 0.00 N ATOM 311 CA ARG A 21 -2.032 -0.768 -4.634 1.00 0.00 C ATOM 312 C ARG A 21 -1.033 -0.413 -3.547 1.00 0.00 C ATOM 313 O ARG A 21 -1.336 0.361 -2.639 1.00 0.00 O ATOM 314 CB ARG A 21 -1.553 -0.265 -6.000 1.00 0.00 C ATOM 315 CG ARG A 21 -1.441 1.246 -6.112 1.00 0.00 C ATOM 316 CD ARG A 21 -0.869 1.648 -7.461 1.00 0.00 C ATOM 317 NE ARG A 21 -0.750 3.096 -7.610 1.00 0.00 N ATOM 318 CZ ARG A 21 -0.273 3.692 -8.703 1.00 0.00 C ATOM 319 NH1 ARG A 21 0.183 2.964 -9.717 1.00 0.00 N ATOM 320 NH2 ARG A 21 -0.230 5.015 -8.767 1.00 0.00 N ATOM 0 H ARG A 21 -3.337 0.661 -3.838 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.109 -1.854 -4.693 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.579 -0.706 -6.214 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.240 -0.623 -6.766 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.424 1.698 -5.980 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.804 1.628 -5.314 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.113 1.191 -7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.506 1.256 -8.254 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.049 3.685 -6.833 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.169 1.946 -9.661 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.547 3.424 -10.552 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.561 5.575 -7.981 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.134 5.474 -9.602 1.00 0.00 H new ATOM 334 N ALA A 22 0.151 -0.979 -3.653 1.00 0.00 N ATOM 335 CA ALA A 22 1.219 -0.733 -2.704 1.00 0.00 C ATOM 336 C ALA A 22 2.534 -0.659 -3.445 1.00 0.00 C ATOM 337 O ALA A 22 2.671 -1.228 -4.528 1.00 0.00 O ATOM 338 CB ALA A 22 1.260 -1.821 -1.646 1.00 0.00 C ATOM 0 H ALA A 22 0.402 -1.625 -4.402 1.00 0.00 H new ATOM 0 HA ALA A 22 1.037 0.215 -2.197 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.069 -1.616 -0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.311 -1.843 -1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.429 -2.786 -2.123 1.00 0.00 H new ATOM 344 N PHE A 23 3.487 0.049 -2.871 1.00 0.00 N ATOM 345 CA PHE A 23 4.797 0.206 -3.482 1.00 0.00 C ATOM 346 C PHE A 23 5.773 0.790 -2.477 1.00 0.00 C ATOM 347 O PHE A 23 5.367 1.356 -1.460 1.00 0.00 O ATOM 348 CB PHE A 23 4.717 1.095 -4.735 1.00 0.00 C ATOM 349 CG PHE A 23 4.230 2.500 -4.479 1.00 0.00 C ATOM 350 CD1 PHE A 23 5.073 3.457 -3.931 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.934 2.865 -4.802 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.631 4.744 -3.708 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.486 4.153 -4.582 1.00 0.00 C ATOM 354 CZ PHE A 23 3.336 5.094 -4.033 1.00 0.00 C ATOM 0 H PHE A 23 3.380 0.528 -1.977 1.00 0.00 H new ATOM 0 HA PHE A 23 5.153 -0.777 -3.790 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.705 1.145 -5.193 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.054 0.621 -5.459 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.088 3.190 -3.676 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.265 2.134 -5.231 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.298 5.478 -3.279 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.473 4.424 -4.839 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.988 6.101 -3.859 1.00 0.00 H new ATOM 364 N CYS A 24 7.053 0.669 -2.762 1.00 0.00 N ATOM 365 CA CYS A 24 8.058 1.206 -1.879 1.00 0.00 C ATOM 366 C CYS A 24 8.505 2.565 -2.390 1.00 0.00 C ATOM 367 O CYS A 24 9.087 2.684 -3.470 1.00 0.00 O ATOM 368 CB CYS A 24 9.251 0.256 -1.778 1.00 0.00 C ATOM 369 SG CYS A 24 10.604 0.893 -0.740 1.00 0.00 S ATOM 0 H CYS A 24 7.417 0.206 -3.594 1.00 0.00 H new ATOM 0 HA CYS A 24 7.632 1.318 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.912 -0.698 -1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.634 0.059 -2.779 1.00 0.00 H new ATOM 0 HG CYS A 24 11.572 0.025 -0.708 1.00 0.00 H new ATOM 374 N ASP A 25 8.227 3.584 -1.601 1.00 0.00 N ATOM 375 CA ASP A 25 8.585 4.947 -1.943 1.00 0.00 C ATOM 376 C ASP A 25 9.875 5.306 -1.233 1.00 0.00 C ATOM 377 O ASP A 25 9.897 5.432 -0.008 1.00 0.00 O ATOM 378 CB ASP A 25 7.446 5.888 -1.530 1.00 0.00 C ATOM 379 CG ASP A 25 7.720 7.351 -1.820 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.763 7.672 -2.415 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.880 8.197 -1.448 1.00 0.00 O ATOM 0 H ASP A 25 7.747 3.491 -0.706 1.00 0.00 H new ATOM 0 HA ASP A 25 8.738 5.046 -3.018 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.535 5.589 -2.049 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.258 5.768 -0.463 1.00 0.00 H new ATOM 386 N ARG A 26 10.950 5.431 -2.015 1.00 0.00 N ATOM 387 CA ARG A 26 12.277 5.738 -1.495 1.00 0.00 C ATOM 388 C ARG A 26 12.775 4.591 -0.620 1.00 0.00 C ATOM 389 O ARG A 26 13.471 3.692 -1.090 1.00 0.00 O ATOM 390 CB ARG A 26 12.261 7.049 -0.714 1.00 0.00 C ATOM 391 CG ARG A 26 12.079 8.273 -1.594 1.00 0.00 C ATOM 392 CD ARG A 26 11.478 9.424 -0.810 1.00 0.00 C ATOM 393 NE ARG A 26 10.050 9.226 -0.569 1.00 0.00 N ATOM 394 CZ ARG A 26 9.349 9.875 0.361 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.956 10.712 1.194 1.00 0.00 N ATOM 396 NH2 ARG A 26 8.042 9.680 0.459 1.00 0.00 N ATOM 0 H ARG A 26 10.921 5.321 -3.029 1.00 0.00 H new ATOM 0 HA ARG A 26 12.962 5.857 -2.334 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.456 7.016 0.021 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.195 7.145 -0.160 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.042 8.574 -2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.433 8.026 -2.437 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.997 9.526 0.143 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.629 10.355 -1.356 1.00 0.00 H new ATOM 0 HE ARG A 26 9.558 8.547 -1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.963 10.861 1.124 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.416 11.206 1.904 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.574 9.034 -0.177 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.504 10.176 1.170 1.00 0.00 H new ATOM 410 N SER A 27 12.379 4.612 0.638 1.00 0.00 N ATOM 411 CA SER A 27 12.739 3.571 1.579 1.00 0.00 C ATOM 412 C SER A 27 11.630 3.448 2.619 1.00 0.00 C ATOM 413 O SER A 27 11.868 3.123 3.783 1.00 0.00 O ATOM 414 CB SER A 27 14.082 3.891 2.241 1.00 0.00 C ATOM 415 OG SER A 27 14.608 2.760 2.920 1.00 0.00 O ATOM 0 H SER A 27 11.799 5.351 1.036 1.00 0.00 H new ATOM 0 HA SER A 27 12.849 2.620 1.057 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.792 4.225 1.484 1.00 0.00 H new ATOM 0 HB3 SER A 27 13.955 4.713 2.945 1.00 0.00 H new ATOM 0 HG SER A 27 13.917 2.375 3.498 1.00 0.00 H new ATOM 421 N GLN A 28 10.408 3.715 2.176 1.00 0.00 N ATOM 422 CA GLN A 28 9.238 3.647 3.037 1.00 0.00 C ATOM 423 C GLN A 28 8.076 3.004 2.297 1.00 0.00 C ATOM 424 O GLN A 28 7.797 3.343 1.144 1.00 0.00 O ATOM 425 CB GLN A 28 8.828 5.048 3.499 1.00 0.00 C ATOM 426 CG GLN A 28 9.896 5.775 4.294 1.00 0.00 C ATOM 427 CD GLN A 28 9.465 7.168 4.698 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.472 7.341 5.406 1.00 0.00 O ATOM 429 NE2 GLN A 28 10.201 8.170 4.250 1.00 0.00 N ATOM 0 H GLN A 28 10.202 3.984 1.214 1.00 0.00 H new ATOM 0 HA GLN A 28 9.493 3.043 3.908 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.570 5.646 2.625 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.927 4.969 4.108 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.136 5.198 5.187 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.808 5.837 3.700 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.016 7.983 3.666 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.954 9.131 4.488 1.00 0.00 H new ATOM 438 N CYS A 29 7.399 2.087 2.963 1.00 0.00 N ATOM 439 CA CYS A 29 6.257 1.404 2.380 1.00 0.00 C ATOM 440 C CYS A 29 5.088 2.374 2.258 1.00 0.00 C ATOM 441 O CYS A 29 4.609 2.904 3.260 1.00 0.00 O ATOM 442 CB CYS A 29 5.868 0.205 3.247 1.00 0.00 C ATOM 443 SG CYS A 29 4.356 -0.660 2.707 1.00 0.00 S ATOM 0 H CYS A 29 7.622 1.796 3.915 1.00 0.00 H new ATOM 0 HA CYS A 29 6.520 1.042 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.695 -0.505 3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.730 0.545 4.274 1.00 0.00 H new ATOM 448 N LYS A 30 4.634 2.608 1.038 1.00 0.00 N ATOM 449 CA LYS A 30 3.525 3.517 0.810 1.00 0.00 C ATOM 450 C LYS A 30 2.283 2.734 0.406 1.00 0.00 C ATOM 451 O LYS A 30 2.298 1.987 -0.575 1.00 0.00 O ATOM 452 CB LYS A 30 3.887 4.540 -0.271 1.00 0.00 C ATOM 453 CG LYS A 30 2.868 5.659 -0.421 1.00 0.00 C ATOM 454 CD LYS A 30 2.930 6.645 0.740 1.00 0.00 C ATOM 455 CE LYS A 30 4.258 7.389 0.776 1.00 0.00 C ATOM 456 NZ LYS A 30 4.258 8.483 1.785 1.00 0.00 N ATOM 0 H LYS A 30 5.015 2.182 0.193 1.00 0.00 H new ATOM 0 HA LYS A 30 3.315 4.054 1.735 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.859 4.975 -0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.991 4.025 -1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.046 6.189 -1.357 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.867 5.232 -0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.113 7.362 0.653 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.786 6.111 1.679 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.061 6.687 1.003 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.467 7.805 -0.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.180 8.963 1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.509 9.167 1.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.084 8.084 2.730 1.00 0.00 H new ATOM 470 N CYS A 31 1.219 2.899 1.170 1.00 0.00 N ATOM 471 CA CYS A 31 -0.025 2.201 0.901 1.00 0.00 C ATOM 472 C CYS A 31 -1.023 3.103 0.187 1.00 0.00 C ATOM 473 O CYS A 31 -1.244 4.244 0.589 1.00 0.00 O ATOM 474 CB CYS A 31 -0.643 1.700 2.200 1.00 0.00 C ATOM 475 SG CYS A 31 0.390 0.529 3.140 1.00 0.00 S ATOM 0 H CYS A 31 1.191 3.512 1.984 1.00 0.00 H new ATOM 0 HA CYS A 31 0.207 1.355 0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.864 2.558 2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.594 1.220 1.971 1.00 0.00 H new ATOM 480 N VAL A 32 -1.642 2.575 -0.858 1.00 0.00 N ATOM 481 CA VAL A 32 -2.636 3.312 -1.613 1.00 0.00 C ATOM 482 C VAL A 32 -4.007 2.731 -1.317 1.00 0.00 C ATOM 483 O VAL A 32 -4.183 1.508 -1.332 1.00 0.00 O ATOM 484 CB VAL A 32 -2.354 3.246 -3.120 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.256 4.202 -3.883 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.889 3.543 -3.379 1.00 0.00 C ATOM 0 H VAL A 32 -1.469 1.631 -1.202 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.598 4.360 -1.314 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.572 2.240 -3.478 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.037 4.137 -4.949 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.299 3.935 -3.710 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.080 5.221 -3.538 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.692 3.495 -4.450 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.649 4.540 -3.010 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.272 2.807 -2.863 1.00 0.00 H new ATOM 496 N PHE A 33 -4.961 3.589 -1.007 1.00 0.00 N ATOM 497 CA PHE A 33 -6.295 3.132 -0.657 1.00 0.00 C ATOM 498 C PHE A 33 -7.305 4.260 -0.728 1.00 0.00 C ATOM 499 O PHE A 33 -6.961 5.438 -0.598 1.00 0.00 O ATOM 500 CB PHE A 33 -6.274 2.555 0.764 1.00 0.00 C ATOM 501 CG PHE A 33 -5.871 3.559 1.812 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.537 3.896 1.993 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.825 4.175 2.606 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.165 4.826 2.946 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.459 5.106 3.559 1.00 0.00 C ATOM 506 CZ PHE A 33 -5.127 5.430 3.731 1.00 0.00 C ATOM 0 H PHE A 33 -4.839 4.602 -0.990 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.593 2.366 -1.373 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.264 2.167 1.005 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.584 1.712 0.795 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.780 3.426 1.382 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.868 3.924 2.478 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -3.123 5.080 3.076 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.214 5.580 4.169 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.839 6.155 4.478 1.00 0.00 H new ATOM 516 N VAL A 34 -8.554 3.885 -0.906 1.00 0.00 N ATOM 517 CA VAL A 34 -9.636 4.848 -0.955 1.00 0.00 C ATOM 518 C VAL A 34 -10.331 4.907 0.393 1.00 0.00 C ATOM 519 O VAL A 34 -10.166 4.017 1.227 1.00 0.00 O ATOM 520 CB VAL A 34 -10.660 4.541 -2.059 1.00 0.00 C ATOM 521 CG1 VAL A 34 -10.089 4.903 -3.415 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.077 3.084 -2.027 1.00 0.00 C ATOM 0 H VAL A 34 -8.847 2.915 -1.020 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.193 5.815 -1.194 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.549 5.146 -1.879 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.823 4.681 -4.190 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.848 5.966 -3.436 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.184 4.323 -3.596 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.802 2.896 -2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.202 2.452 -2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.527 2.856 -1.061 1.00 0.00 H new