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 14 GLN : amide:sc= 0 X(o=-0.55,f=-0.32) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.546 X(o=-0.55,f=-0.33) USER MOD Single : A 3 ASN : amide:sc= 0.951 K(o=0.95,f=-6.9!) USER MOD Single : A 5 GLN : amide:sc= -0.428 X(o=-0.43,f=-0.47) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 64:sc= 1.23 USER MOD Single : A 12 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00441 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= -0.0134 F(o=-1.5!,f=-0.013) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 3 10.905 -3.501 0.503 1.00 0.00 N ATOM 24 CA ASN A 3 10.559 -4.581 -0.407 1.00 0.00 C ATOM 25 C ASN A 3 9.150 -4.392 -0.959 1.00 0.00 C ATOM 26 O ASN A 3 8.199 -4.188 -0.206 1.00 0.00 O ATOM 27 CB ASN A 3 10.696 -5.924 0.313 1.00 0.00 C ATOM 28 CG ASN A 3 10.473 -7.112 -0.601 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.342 -7.434 -0.955 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.553 -7.756 -1.005 1.00 0.00 N ATOM 0 HA ASN A 3 11.246 -4.568 -1.253 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.690 -5.994 0.754 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.980 -5.965 1.134 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.466 -8.553 -1.635 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.475 -7.456 -0.687 1.00 0.00 H new ATOM 37 N PHE A 4 9.039 -4.444 -2.281 1.00 0.00 N ATOM 38 CA PHE A 4 7.765 -4.260 -2.972 1.00 0.00 C ATOM 39 C PHE A 4 6.746 -5.331 -2.593 1.00 0.00 C ATOM 40 O PHE A 4 5.609 -5.015 -2.244 1.00 0.00 O ATOM 41 CB PHE A 4 7.992 -4.268 -4.489 1.00 0.00 C ATOM 42 CG PHE A 4 6.727 -4.195 -5.299 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.817 -3.167 -5.104 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.449 -5.156 -6.258 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.656 -3.103 -5.849 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.288 -5.096 -7.005 1.00 0.00 C ATOM 47 CZ PHE A 4 4.391 -4.067 -6.800 1.00 0.00 C ATOM 0 H PHE A 4 9.828 -4.615 -2.905 1.00 0.00 H new ATOM 0 HA PHE A 4 7.358 -3.297 -2.663 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.630 -3.425 -4.755 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.533 -5.175 -4.760 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.018 -2.409 -4.362 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.149 -5.962 -6.424 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.955 -2.298 -5.687 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.083 -5.853 -7.748 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.483 -4.017 -7.383 1.00 0.00 H new ATOM 57 N GLN A 5 7.153 -6.590 -2.669 1.00 0.00 N ATOM 58 CA GLN A 5 6.268 -7.704 -2.345 1.00 0.00 C ATOM 59 C GLN A 5 5.807 -7.607 -0.892 1.00 0.00 C ATOM 60 O GLN A 5 4.618 -7.735 -0.599 1.00 0.00 O ATOM 61 CB GLN A 5 6.985 -9.034 -2.608 1.00 0.00 C ATOM 62 CG GLN A 5 6.057 -10.230 -2.779 1.00 0.00 C ATOM 63 CD GLN A 5 5.483 -10.739 -1.472 1.00 0.00 C ATOM 64 OE1 GLN A 5 6.224 -11.060 -0.542 1.00 0.00 O ATOM 65 NE2 GLN A 5 4.166 -10.828 -1.394 1.00 0.00 N ATOM 0 H GLN A 5 8.092 -6.868 -2.953 1.00 0.00 H new ATOM 0 HA GLN A 5 5.385 -7.658 -2.983 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.595 -8.932 -3.506 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.666 -9.234 -1.781 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.238 -9.953 -3.443 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.603 -11.038 -3.266 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.588 -10.552 -2.188 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.728 -11.173 -0.540 1.00 0.00 H new ATOM 74 N SER A 6 6.752 -7.357 0.007 1.00 0.00 N ATOM 75 CA SER A 6 6.441 -7.220 1.424 1.00 0.00 C ATOM 76 C SER A 6 5.498 -6.039 1.642 1.00 0.00 C ATOM 77 O SER A 6 4.528 -6.136 2.394 1.00 0.00 O ATOM 78 CB SER A 6 7.727 -7.036 2.238 1.00 0.00 C ATOM 79 OG SER A 6 7.455 -6.934 3.628 1.00 0.00 O ATOM 0 H SER A 6 7.740 -7.245 -0.221 1.00 0.00 H new ATOM 0 HA SER A 6 5.946 -8.130 1.764 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.396 -7.878 2.058 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.246 -6.139 1.901 1.00 0.00 H new ATOM 0 HG SER A 6 8.296 -6.819 4.118 1.00 0.00 H new ATOM 85 N CYS A 7 5.780 -4.931 0.964 1.00 0.00 N ATOM 86 CA CYS A 7 4.952 -3.738 1.069 1.00 0.00 C ATOM 87 C CYS A 7 3.536 -4.046 0.597 1.00 0.00 C ATOM 88 O CYS A 7 2.558 -3.715 1.270 1.00 0.00 O ATOM 89 CB CYS A 7 5.556 -2.598 0.242 1.00 0.00 C ATOM 90 SG CYS A 7 4.753 -0.983 0.495 1.00 0.00 S ATOM 0 H CYS A 7 6.578 -4.836 0.335 1.00 0.00 H new ATOM 0 HA CYS A 7 4.914 -3.424 2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.614 -2.507 0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.496 -2.859 -0.814 1.00 0.00 H new ATOM 95 N TRP A 8 3.437 -4.712 -0.553 1.00 0.00 N ATOM 96 CA TRP A 8 2.154 -5.095 -1.117 1.00 0.00 C ATOM 97 C TRP A 8 1.390 -5.973 -0.134 1.00 0.00 C ATOM 98 O TRP A 8 0.209 -5.749 0.130 1.00 0.00 O ATOM 99 CB TRP A 8 2.369 -5.846 -2.432 1.00 0.00 C ATOM 100 CG TRP A 8 1.097 -6.169 -3.154 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.356 -7.309 -3.044 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.431 -5.349 -4.118 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.742 -7.237 -3.860 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.718 -6.045 -4.535 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.690 -4.091 -4.664 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.606 -5.525 -5.473 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.191 -3.575 -5.596 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.327 -4.291 -5.992 1.00 0.00 C ATOM 0 H TRP A 8 4.241 -4.997 -1.112 1.00 0.00 H new ATOM 0 HA TRP A 8 1.570 -4.196 -1.311 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.004 -5.246 -3.084 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.906 -6.772 -2.228 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.599 -8.146 -2.407 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.461 -7.955 -3.950 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.563 -3.531 -4.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.483 -6.076 -5.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.000 -2.603 -6.026 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.996 -3.860 -6.722 1.00 0.00 H new ATOM 119 N ALA A 9 2.083 -6.968 0.406 1.00 0.00 N ATOM 120 CA ALA A 9 1.496 -7.892 1.365 1.00 0.00 C ATOM 121 C ALA A 9 1.018 -7.162 2.616 1.00 0.00 C ATOM 122 O ALA A 9 -0.073 -7.429 3.119 1.00 0.00 O ATOM 123 CB ALA A 9 2.502 -8.970 1.735 1.00 0.00 C ATOM 0 H ALA A 9 3.063 -7.156 0.192 1.00 0.00 H new ATOM 0 HA ALA A 9 0.629 -8.359 0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.053 -9.656 2.453 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.792 -9.520 0.840 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.384 -8.508 2.178 1.00 0.00 H new ATOM 129 N THR A 10 1.836 -6.242 3.109 1.00 0.00 N ATOM 130 CA THR A 10 1.501 -5.473 4.297 1.00 0.00 C ATOM 131 C THR A 10 0.269 -4.603 4.054 1.00 0.00 C ATOM 132 O THR A 10 -0.690 -4.639 4.825 1.00 0.00 O ATOM 133 CB THR A 10 2.687 -4.585 4.719 1.00 0.00 C ATOM 134 OG1 THR A 10 3.853 -5.398 4.914 1.00 0.00 O ATOM 135 CG2 THR A 10 2.377 -3.820 6.000 1.00 0.00 C ATOM 0 H THR A 10 2.741 -6.010 2.701 1.00 0.00 H new ATOM 0 HA THR A 10 1.280 -6.178 5.099 1.00 0.00 H new ATOM 0 HB THR A 10 2.869 -3.861 3.925 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.111 -5.810 4.063 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.233 -3.203 6.271 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.506 -3.183 5.842 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.169 -4.526 6.804 1.00 0.00 H new ATOM 143 N CYS A 11 0.296 -3.838 2.973 1.00 0.00 N ATOM 144 CA CYS A 11 -0.815 -2.965 2.619 1.00 0.00 C ATOM 145 C CYS A 11 -2.092 -3.765 2.369 1.00 0.00 C ATOM 146 O CYS A 11 -3.180 -3.338 2.755 1.00 0.00 O ATOM 147 CB CYS A 11 -0.452 -2.136 1.391 1.00 0.00 C ATOM 148 SG CYS A 11 0.977 -1.034 1.641 1.00 0.00 S ATOM 0 H CYS A 11 1.080 -3.804 2.322 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.005 -2.295 3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.239 -2.809 0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.315 -1.536 1.102 1.00 0.00 H new ATOM 153 N GLN A 12 -1.953 -4.922 1.728 1.00 0.00 N ATOM 154 CA GLN A 12 -3.092 -5.783 1.426 1.00 0.00 C ATOM 155 C GLN A 12 -3.692 -6.370 2.703 1.00 0.00 C ATOM 156 O GLN A 12 -4.908 -6.471 2.842 1.00 0.00 O ATOM 157 CB GLN A 12 -2.664 -6.911 0.486 1.00 0.00 C ATOM 158 CG GLN A 12 -3.810 -7.798 0.027 1.00 0.00 C ATOM 159 CD GLN A 12 -3.353 -8.939 -0.864 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.056 -9.016 -1.121 1.00 0.00 O flip ATOM 161 NE2 GLN A 12 -4.162 -9.747 -1.321 1.00 0.00 N flip ATOM 0 H GLN A 12 -1.056 -5.287 1.406 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.854 -5.176 0.937 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.180 -6.478 -0.389 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.919 -7.528 0.989 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.319 -8.207 0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.539 -7.192 -0.512 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.154 -9.656 -1.101 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.840 -10.508 -1.920 1.00 0.00 H new ATOM 170 N ALA A 13 -2.829 -6.759 3.630 1.00 0.00 N ATOM 171 CA ALA A 13 -3.273 -7.335 4.892 1.00 0.00 C ATOM 172 C ALA A 13 -3.888 -6.269 5.790 1.00 0.00 C ATOM 173 O ALA A 13 -4.876 -6.515 6.485 1.00 0.00 O ATOM 174 CB ALA A 13 -2.108 -8.009 5.601 1.00 0.00 C ATOM 0 H ALA A 13 -1.816 -6.686 3.532 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.037 -8.082 4.675 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.453 -8.436 6.543 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.707 -8.801 4.969 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.328 -7.274 5.800 1.00 0.00 H new ATOM 180 N GLN A 14 -3.278 -5.095 5.782 1.00 0.00 N ATOM 181 CA GLN A 14 -3.724 -3.975 6.599 1.00 0.00 C ATOM 182 C GLN A 14 -5.026 -3.376 6.072 1.00 0.00 C ATOM 183 O GLN A 14 -6.007 -3.249 6.805 1.00 0.00 O ATOM 184 CB GLN A 14 -2.638 -2.904 6.610 1.00 0.00 C ATOM 185 CG GLN A 14 -2.840 -1.822 7.652 1.00 0.00 C ATOM 186 CD GLN A 14 -1.815 -0.717 7.524 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.919 0.146 6.652 1.00 0.00 O ATOM 188 NE2 GLN A 14 -0.800 -0.757 8.368 1.00 0.00 N ATOM 0 H GLN A 14 -2.459 -4.890 5.209 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.910 -4.341 7.609 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.674 -3.382 6.782 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.592 -2.440 5.625 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.841 -1.402 7.550 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.778 -2.261 8.648 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.754 -1.490 9.076 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.062 -0.055 8.312 1.00 0.00 H new ATOM 197 N HIS A 15 -5.021 -2.997 4.802 1.00 0.00 N ATOM 198 CA HIS A 15 -6.188 -2.399 4.174 1.00 0.00 C ATOM 199 C HIS A 15 -7.111 -3.475 3.617 1.00 0.00 C ATOM 200 O HIS A 15 -6.652 -4.462 3.055 1.00 0.00 O ATOM 201 CB HIS A 15 -5.754 -1.418 3.080 1.00 0.00 C ATOM 202 CG HIS A 15 -4.952 -0.269 3.613 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.448 0.623 4.539 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.669 0.111 3.380 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.512 1.495 4.855 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.422 1.209 4.168 1.00 0.00 N ATOM 0 H HIS A 15 -4.216 -3.094 4.184 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.746 -1.844 4.928 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.165 -1.951 2.334 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.638 -1.033 2.572 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.973 -0.361 2.702 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.619 2.308 5.558 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.540 1.720 4.214 1.00 0.00 H new ATOM 215 N SER A 16 -8.409 -3.287 3.800 1.00 0.00 N ATOM 216 CA SER A 16 -9.401 -4.251 3.342 1.00 0.00 C ATOM 217 C SER A 16 -9.732 -4.077 1.856 1.00 0.00 C ATOM 218 O SER A 16 -8.840 -4.007 1.008 1.00 0.00 O ATOM 219 CB SER A 16 -10.667 -4.118 4.190 1.00 0.00 C ATOM 220 OG SER A 16 -11.143 -2.781 4.188 1.00 0.00 O ATOM 0 H SER A 16 -8.803 -2.470 4.266 1.00 0.00 H new ATOM 0 HA SER A 16 -8.981 -5.250 3.459 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.439 -4.783 3.804 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.458 -4.432 5.213 1.00 0.00 H new ATOM 0 HG SER A 16 -11.954 -2.722 4.735 1.00 0.00 H new ATOM 226 N ILE A 17 -11.027 -4.010 1.554 1.00 0.00 N ATOM 227 CA ILE A 17 -11.511 -3.854 0.184 1.00 0.00 C ATOM 228 C ILE A 17 -11.232 -2.455 -0.359 1.00 0.00 C ATOM 229 O ILE A 17 -11.558 -2.140 -1.504 1.00 0.00 O ATOM 230 CB ILE A 17 -13.027 -4.134 0.090 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.820 -3.071 0.853 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.336 -5.517 0.639 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.320 -3.187 0.685 1.00 0.00 C ATOM 0 H ILE A 17 -11.770 -4.062 2.251 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.969 -4.582 -0.420 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.323 -4.095 -0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.576 -3.141 1.913 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.502 -2.084 0.518 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.407 -5.705 0.569 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.797 -6.267 0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.026 -5.572 1.682 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.812 -2.399 1.256 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.577 -3.086 -0.369 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.653 -4.160 1.048 1.00 0.00 H new ATOM 245 N TYR A 18 -10.621 -1.622 0.466 1.00 0.00 N ATOM 246 CA TYR A 18 -10.297 -0.263 0.075 1.00 0.00 C ATOM 247 C TYR A 18 -8.859 -0.192 -0.410 1.00 0.00 C ATOM 248 O TYR A 18 -8.417 0.828 -0.937 1.00 0.00 O ATOM 249 CB TYR A 18 -10.505 0.703 1.243 1.00 0.00 C ATOM 250 CG TYR A 18 -11.956 0.918 1.623 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.759 -0.132 2.056 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.522 2.183 1.548 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.081 0.078 2.398 1.00 0.00 C ATOM 254 CE2 TYR A 18 -13.839 2.400 1.890 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.614 1.346 2.313 1.00 0.00 C ATOM 256 OH TYR A 18 -15.931 1.561 2.651 1.00 0.00 O ATOM 0 H TYR A 18 -10.339 -1.866 1.415 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.964 0.031 -0.736 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -9.966 0.325 2.112 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.062 1.665 0.987 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.343 -1.126 2.126 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -11.918 3.014 1.215 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.693 -0.747 2.730 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.260 3.392 1.826 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.147 2.510 2.536 1.00 0.00 H new ATOM 266 N PHE A 19 -8.144 -1.297 -0.248 1.00 0.00 N ATOM 267 CA PHE A 19 -6.760 -1.393 -0.685 1.00 0.00 C ATOM 268 C PHE A 19 -6.678 -1.265 -2.201 1.00 0.00 C ATOM 269 O PHE A 19 -7.338 -2.007 -2.931 1.00 0.00 O ATOM 270 CB PHE A 19 -6.166 -2.735 -0.241 1.00 0.00 C ATOM 271 CG PHE A 19 -4.831 -3.047 -0.846 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.721 -2.286 -0.539 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.694 -4.107 -1.724 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.491 -2.576 -1.100 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.469 -4.404 -2.289 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.366 -3.636 -1.977 1.00 0.00 C ATOM 0 H PHE A 19 -8.505 -2.146 0.187 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.189 -0.582 -0.232 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.069 -2.735 0.845 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.864 -3.531 -0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.814 -1.456 0.146 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.555 -4.710 -1.971 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.629 -1.974 -0.853 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.375 -5.235 -2.973 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.407 -3.863 -2.418 1.00 0.00 H new ATOM 286 N ARG A 20 -5.865 -0.335 -2.671 1.00 0.00 N ATOM 287 CA ARG A 20 -5.699 -0.139 -4.099 1.00 0.00 C ATOM 288 C ARG A 20 -4.412 -0.810 -4.558 1.00 0.00 C ATOM 289 O ARG A 20 -4.435 -1.888 -5.152 1.00 0.00 O ATOM 290 CB ARG A 20 -5.680 1.354 -4.443 1.00 0.00 C ATOM 291 CG ARG A 20 -5.680 1.631 -5.938 1.00 0.00 C ATOM 292 CD ARG A 20 -6.905 1.029 -6.608 1.00 0.00 C ATOM 293 NE ARG A 20 -8.146 1.618 -6.109 1.00 0.00 N ATOM 294 CZ ARG A 20 -9.361 1.162 -6.410 1.00 0.00 C ATOM 295 NH1 ARG A 20 -9.501 0.097 -7.190 1.00 0.00 N ATOM 296 NH2 ARG A 20 -10.436 1.774 -5.928 1.00 0.00 N ATOM 0 H ARG A 20 -5.312 0.293 -2.087 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.543 -0.592 -4.619 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.549 1.834 -3.992 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.797 1.811 -3.997 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.659 2.707 -6.111 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.777 1.218 -6.387 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.840 1.179 -7.686 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.920 -0.047 -6.437 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.078 2.428 -5.493 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.677 -0.375 -7.561 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.433 -0.249 -7.418 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.331 2.592 -5.328 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.367 1.426 -6.158 1.00 0.00 H new ATOM 310 N ARG A 21 -3.290 -0.177 -4.252 1.00 0.00 N ATOM 311 CA ARG A 21 -1.988 -0.712 -4.603 1.00 0.00 C ATOM 312 C ARG A 21 -0.990 -0.421 -3.492 1.00 0.00 C ATOM 313 O ARG A 21 -1.312 0.262 -2.520 1.00 0.00 O ATOM 314 CB ARG A 21 -1.485 -0.135 -5.930 1.00 0.00 C ATOM 315 CG ARG A 21 -1.309 1.373 -5.922 1.00 0.00 C ATOM 316 CD ARG A 21 -0.507 1.846 -7.123 1.00 0.00 C ATOM 317 NE ARG A 21 -0.382 3.300 -7.161 1.00 0.00 N ATOM 318 CZ ARG A 21 0.393 3.962 -8.020 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.146 3.302 -8.893 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.417 5.287 -7.998 1.00 0.00 N ATOM 0 H ARG A 21 -3.258 0.715 -3.757 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.088 -1.791 -4.725 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.531 -0.600 -6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.186 -0.404 -6.720 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.287 1.855 -5.924 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.805 1.677 -5.004 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.486 1.398 -7.095 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.987 1.500 -8.038 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.922 3.844 -6.488 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.133 2.282 -8.909 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.737 3.815 -9.547 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.156 5.796 -7.325 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.009 5.797 -8.654 1.00 0.00 H new ATOM 334 N ALA A 22 0.215 -0.934 -3.651 1.00 0.00 N ATOM 335 CA ALA A 22 1.278 -0.731 -2.687 1.00 0.00 C ATOM 336 C ALA A 22 2.592 -0.553 -3.418 1.00 0.00 C ATOM 337 O ALA A 22 2.796 -1.145 -4.477 1.00 0.00 O ATOM 338 CB ALA A 22 1.356 -1.901 -1.724 1.00 0.00 C ATOM 0 H ALA A 22 0.484 -1.504 -4.453 1.00 0.00 H new ATOM 0 HA ALA A 22 1.068 0.167 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.160 -1.730 -1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.410 -1.997 -1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.554 -2.817 -2.280 1.00 0.00 H new ATOM 344 N PHE A 23 3.470 0.264 -2.865 1.00 0.00 N ATOM 345 CA PHE A 23 4.765 0.518 -3.475 1.00 0.00 C ATOM 346 C PHE A 23 5.715 1.125 -2.460 1.00 0.00 C ATOM 347 O PHE A 23 5.288 1.617 -1.417 1.00 0.00 O ATOM 348 CB PHE A 23 4.627 1.449 -4.697 1.00 0.00 C ATOM 349 CG PHE A 23 4.082 2.829 -4.396 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.840 3.767 -3.703 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.811 3.186 -4.817 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.340 5.027 -3.436 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.306 4.446 -4.552 1.00 0.00 C ATOM 354 CZ PHE A 23 3.071 5.366 -3.861 1.00 0.00 C ATOM 0 H PHE A 23 3.310 0.765 -1.991 1.00 0.00 H new ATOM 0 HA PHE A 23 5.172 -0.434 -3.815 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.606 1.556 -5.165 1.00 0.00 H new ATOM 0 HB3 PHE A 23 3.975 0.970 -5.428 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.833 3.507 -3.369 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.208 2.472 -5.358 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.940 5.745 -2.896 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.313 4.711 -4.885 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.676 6.350 -3.653 1.00 0.00 H new ATOM 364 N CYS A 24 6.997 1.113 -2.768 1.00 0.00 N ATOM 365 CA CYS A 24 7.975 1.693 -1.877 1.00 0.00 C ATOM 366 C CYS A 24 8.322 3.095 -2.336 1.00 0.00 C ATOM 367 O CYS A 24 8.820 3.300 -3.448 1.00 0.00 O ATOM 368 CB CYS A 24 9.249 0.850 -1.805 1.00 0.00 C ATOM 369 SG CYS A 24 10.677 1.752 -1.111 1.00 0.00 S ATOM 0 H CYS A 24 7.381 0.710 -3.623 1.00 0.00 H new ATOM 0 HA CYS A 24 7.535 1.725 -0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.057 -0.034 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.501 0.500 -2.806 1.00 0.00 H new ATOM 0 HG CYS A 24 11.714 0.968 -1.083 1.00 0.00 H new ATOM 374 N ASP A 25 8.080 4.049 -1.465 1.00 0.00 N ATOM 375 CA ASP A 25 8.388 5.435 -1.742 1.00 0.00 C ATOM 376 C ASP A 25 9.560 5.825 -0.876 1.00 0.00 C ATOM 377 O ASP A 25 9.560 5.536 0.322 1.00 0.00 O ATOM 378 CB ASP A 25 7.190 6.338 -1.450 1.00 0.00 C ATOM 379 CG ASP A 25 7.401 7.766 -1.921 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.380 8.027 -2.655 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.570 8.631 -1.583 1.00 0.00 O ATOM 0 H ASP A 25 7.665 3.887 -0.547 1.00 0.00 H new ATOM 0 HA ASP A 25 8.631 5.555 -2.798 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.305 5.927 -1.935 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.994 6.339 -0.378 1.00 0.00 H new ATOM 386 N ARG A 26 10.561 6.450 -1.482 1.00 0.00 N ATOM 387 CA ARG A 26 11.756 6.858 -0.771 1.00 0.00 C ATOM 388 C ARG A 26 12.482 5.616 -0.261 1.00 0.00 C ATOM 389 O ARG A 26 13.230 4.973 -0.998 1.00 0.00 O ATOM 390 CB ARG A 26 11.381 7.782 0.383 1.00 0.00 C ATOM 391 CG ARG A 26 10.531 8.960 -0.048 1.00 0.00 C ATOM 392 CD ARG A 26 9.692 9.479 1.105 1.00 0.00 C ATOM 393 NE ARG A 26 8.584 10.318 0.651 1.00 0.00 N ATOM 394 CZ ARG A 26 8.724 11.555 0.170 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.926 12.114 0.083 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.652 12.236 -0.217 1.00 0.00 N ATOM 0 H ARG A 26 10.564 6.685 -2.474 1.00 0.00 H new ATOM 0 HA ARG A 26 12.420 7.404 -1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.842 7.210 1.138 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.291 8.152 0.854 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.173 9.758 -0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.880 8.662 -0.870 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.298 8.636 1.673 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.325 10.052 1.783 1.00 0.00 H new ATOM 0 HE ARG A 26 7.641 9.932 0.706 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.752 11.597 0.385 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.023 13.060 -0.286 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.726 11.813 -0.146 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.754 13.182 -0.585 1.00 0.00 H new ATOM 410 N SER A 27 12.214 5.263 0.982 1.00 0.00 N ATOM 411 CA SER A 27 12.787 4.082 1.601 1.00 0.00 C ATOM 412 C SER A 27 11.813 3.550 2.644 1.00 0.00 C ATOM 413 O SER A 27 12.204 2.978 3.664 1.00 0.00 O ATOM 414 CB SER A 27 14.142 4.419 2.229 1.00 0.00 C ATOM 415 OG SER A 27 14.077 5.626 2.973 1.00 0.00 O ATOM 0 H SER A 27 11.590 5.789 1.594 1.00 0.00 H new ATOM 0 HA SER A 27 12.955 3.311 0.849 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.457 3.604 2.880 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.896 4.511 1.447 1.00 0.00 H new ATOM 0 HG SER A 27 14.955 5.817 3.365 1.00 0.00 H new ATOM 421 N GLN A 28 10.529 3.757 2.370 1.00 0.00 N ATOM 422 CA GLN A 28 9.460 3.326 3.257 1.00 0.00 C ATOM 423 C GLN A 28 8.289 2.780 2.453 1.00 0.00 C ATOM 424 O GLN A 28 7.997 3.258 1.354 1.00 0.00 O ATOM 425 CB GLN A 28 8.987 4.496 4.127 1.00 0.00 C ATOM 426 CG GLN A 28 10.014 4.954 5.152 1.00 0.00 C ATOM 427 CD GLN A 28 9.610 6.223 5.882 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.517 6.840 5.459 1.00 0.00 O flip ATOM 429 NE2 GLN A 28 10.289 6.654 6.812 1.00 0.00 N flip ATOM 0 H GLN A 28 10.203 4.228 1.526 1.00 0.00 H new ATOM 0 HA GLN A 28 9.847 2.536 3.900 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.732 5.337 3.482 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.074 4.204 4.646 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.170 4.158 5.880 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.968 5.119 4.651 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.125 6.150 7.109 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.017 7.515 7.286 1.00 0.00 H new ATOM 438 N CYS A 29 7.621 1.785 3.008 1.00 0.00 N ATOM 439 CA CYS A 29 6.471 1.178 2.360 1.00 0.00 C ATOM 440 C CYS A 29 5.304 2.161 2.345 1.00 0.00 C ATOM 441 O CYS A 29 4.960 2.742 3.378 1.00 0.00 O ATOM 442 CB CYS A 29 6.075 -0.108 3.093 1.00 0.00 C ATOM 443 SG CYS A 29 4.523 -0.867 2.509 1.00 0.00 S ATOM 0 H CYS A 29 7.857 1.377 3.913 1.00 0.00 H new ATOM 0 HA CYS A 29 6.732 0.928 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.881 -0.834 2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.980 0.110 4.157 1.00 0.00 H new ATOM 448 N LYS A 30 4.704 2.353 1.180 1.00 0.00 N ATOM 449 CA LYS A 30 3.584 3.265 1.043 1.00 0.00 C ATOM 450 C LYS A 30 2.343 2.507 0.598 1.00 0.00 C ATOM 451 O LYS A 30 2.369 1.775 -0.393 1.00 0.00 O ATOM 452 CB LYS A 30 3.914 4.373 0.038 1.00 0.00 C ATOM 453 CG LYS A 30 2.860 5.468 -0.031 1.00 0.00 C ATOM 454 CD LYS A 30 2.737 6.208 1.293 1.00 0.00 C ATOM 455 CE LYS A 30 4.033 6.912 1.661 1.00 0.00 C ATOM 456 NZ LYS A 30 3.987 7.482 3.032 1.00 0.00 N ATOM 0 H LYS A 30 4.977 1.887 0.315 1.00 0.00 H new ATOM 0 HA LYS A 30 3.390 3.723 2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.872 4.819 0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.032 3.931 -0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.118 6.174 -0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.897 5.031 -0.296 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.931 6.939 1.229 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.468 5.504 2.081 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.861 6.207 1.589 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.229 7.709 0.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.890 7.953 3.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.213 8.174 3.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.826 6.719 3.720 1.00 0.00 H new ATOM 470 N CYS A 31 1.263 2.683 1.337 1.00 0.00 N ATOM 471 CA CYS A 31 0.015 2.014 1.026 1.00 0.00 C ATOM 472 C CYS A 31 -0.964 2.957 0.347 1.00 0.00 C ATOM 473 O CYS A 31 -1.151 4.096 0.779 1.00 0.00 O ATOM 474 CB CYS A 31 -0.615 1.453 2.294 1.00 0.00 C ATOM 475 SG CYS A 31 0.388 0.193 3.143 1.00 0.00 S ATOM 0 H CYS A 31 1.226 3.286 2.159 1.00 0.00 H new ATOM 0 HA CYS A 31 0.240 1.198 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.804 2.275 2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.583 1.019 2.042 1.00 0.00 H new ATOM 480 N VAL A 32 -1.600 2.470 -0.704 1.00 0.00 N ATOM 481 CA VAL A 32 -2.583 3.244 -1.435 1.00 0.00 C ATOM 482 C VAL A 32 -3.953 2.642 -1.183 1.00 0.00 C ATOM 483 O VAL A 32 -4.112 1.417 -1.217 1.00 0.00 O ATOM 484 CB VAL A 32 -2.276 3.256 -2.939 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.156 4.258 -3.664 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.806 3.556 -3.159 1.00 0.00 C ATOM 0 H VAL A 32 -1.449 1.531 -1.072 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.556 4.277 -1.089 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.496 2.272 -3.352 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.919 4.247 -4.728 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.203 3.991 -3.523 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.978 5.256 -3.263 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.592 3.564 -4.228 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.566 4.531 -2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.202 2.790 -2.674 1.00 0.00 H new ATOM 496 N PHE A 33 -4.928 3.480 -0.886 1.00 0.00 N ATOM 497 CA PHE A 33 -6.259 2.995 -0.577 1.00 0.00 C ATOM 498 C PHE A 33 -7.306 4.072 -0.777 1.00 0.00 C ATOM 499 O PHE A 33 -7.009 5.264 -0.746 1.00 0.00 O ATOM 500 CB PHE A 33 -6.292 2.495 0.873 1.00 0.00 C ATOM 501 CG PHE A 33 -5.822 3.518 1.874 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.474 3.641 2.178 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.726 4.349 2.515 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.039 4.576 3.097 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.295 5.284 3.436 1.00 0.00 C ATOM 506 CZ PHE A 33 -4.950 5.399 3.727 1.00 0.00 C ATOM 0 H PHE A 33 -4.824 4.494 -0.852 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.493 2.177 -1.259 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.310 2.196 1.122 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.669 1.605 0.956 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.756 2.998 1.690 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.779 4.265 2.292 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.986 4.663 3.322 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.010 5.926 3.929 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.612 6.131 4.446 1.00 0.00 H new ATOM 516 N VAL A 34 -8.532 3.636 -0.970 1.00 0.00 N ATOM 517 CA VAL A 34 -9.647 4.543 -1.157 1.00 0.00 C ATOM 518 C VAL A 34 -10.415 4.713 0.143 1.00 0.00 C ATOM 519 O VAL A 34 -10.206 3.966 1.098 1.00 0.00 O ATOM 520 CB VAL A 34 -10.606 4.065 -2.260 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.983 4.276 -3.626 1.00 0.00 C ATOM 522 CG2 VAL A 34 -10.975 2.606 -2.059 1.00 0.00 C ATOM 0 H VAL A 34 -8.785 2.648 -1.002 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.229 5.501 -1.467 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.520 4.655 -2.201 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.673 3.933 -4.397 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.774 5.336 -3.771 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.053 3.711 -3.693 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.654 2.290 -2.851 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.073 1.995 -2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.463 2.484 -1.092 1.00 0.00 H new