USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ 160:sc= -0.019 (180deg=-0.256) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0159! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -4.09! K(o=-4.1!,f=-1.5) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -1.58 K(o=-1.6,f=-0.83) USER MOD Single : A 32 LYS NZ :NH3+ 156:sc= -0.0357 (180deg=-0.266) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.812 2.197 4.687 1.00 0.00 N ATOM 13 CA CYS A 2 -7.762 1.959 3.700 1.00 0.00 C ATOM 14 C CYS A 2 -6.477 1.494 4.375 1.00 0.00 C ATOM 15 O CYS A 2 -6.348 1.558 5.596 1.00 0.00 O ATOM 16 CB CYS A 2 -7.488 3.233 2.908 1.00 0.00 C ATOM 17 SG CYS A 2 -6.877 4.524 4.022 1.00 0.00 S ATOM 0 HA CYS A 2 -8.105 1.176 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.754 3.036 2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.399 3.568 2.413 1.00 0.00 H new ATOM 22 N ALA A 3 -5.522 1.032 3.571 1.00 0.00 N ATOM 23 CA ALA A 3 -4.251 0.565 4.107 1.00 0.00 C ATOM 24 C ALA A 3 -3.217 1.688 4.091 1.00 0.00 C ATOM 25 O ALA A 3 -2.935 2.268 3.043 1.00 0.00 O ATOM 26 CB ALA A 3 -3.737 -0.615 3.285 1.00 0.00 C ATOM 0 H ALA A 3 -5.605 0.972 2.556 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.410 0.246 5.137 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.786 -0.957 3.694 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.462 -1.428 3.323 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.596 -0.303 2.250 1.00 0.00 H new ATOM 32 N LYS A 4 -2.661 1.990 5.260 1.00 0.00 N ATOM 33 CA LYS A 4 -1.660 3.048 5.372 1.00 0.00 C ATOM 34 C LYS A 4 -0.295 2.539 4.930 1.00 0.00 C ATOM 35 O LYS A 4 -0.194 1.468 4.349 1.00 0.00 O ATOM 36 CB LYS A 4 -1.565 3.534 6.819 1.00 0.00 C ATOM 37 CG LYS A 4 -1.312 5.044 6.847 1.00 0.00 C ATOM 38 CD LYS A 4 -2.649 5.782 6.762 1.00 0.00 C ATOM 39 CE LYS A 4 -2.399 7.251 6.430 1.00 0.00 C ATOM 40 NZ LYS A 4 -2.018 7.379 4.994 1.00 0.00 N ATOM 0 H LYS A 4 -2.884 1.521 6.138 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.964 3.873 4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.487 3.301 7.351 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.759 3.012 7.335 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.789 5.320 7.763 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.671 5.332 6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.279 5.328 5.998 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.184 5.698 7.708 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.295 7.838 6.633 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.607 7.648 7.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.176 8.358 4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.014 7.136 4.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.599 6.733 4.422 1.00 0.00 H new ATOM 54 N GLU A 5 0.753 3.312 5.207 1.00 0.00 N ATOM 55 CA GLU A 5 2.104 2.911 4.829 1.00 0.00 C ATOM 56 C GLU A 5 2.512 1.612 5.524 1.00 0.00 C ATOM 57 O GLU A 5 2.417 1.494 6.747 1.00 0.00 O ATOM 58 CB GLU A 5 3.091 4.017 5.207 1.00 0.00 C ATOM 59 CG GLU A 5 4.511 3.611 4.798 1.00 0.00 C ATOM 60 CD GLU A 5 5.487 4.740 5.104 1.00 0.00 C ATOM 61 OE1 GLU A 5 5.049 5.755 5.617 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.662 4.574 4.815 1.00 0.00 O ATOM 0 H GLU A 5 0.693 4.210 5.687 1.00 0.00 H new ATOM 0 HA GLU A 5 2.120 2.745 3.752 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.813 4.948 4.714 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.051 4.201 6.281 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.808 2.709 5.332 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.538 3.375 3.734 1.00 0.00 H new ATOM 69 N GLY A 6 2.977 0.652 4.734 1.00 0.00 N ATOM 70 CA GLY A 6 3.415 -0.635 5.265 1.00 0.00 C ATOM 71 C GLY A 6 2.228 -1.546 5.550 1.00 0.00 C ATOM 72 O GLY A 6 2.398 -2.665 6.031 1.00 0.00 O ATOM 0 H GLY A 6 3.061 0.740 3.721 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.084 -1.117 4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.985 -0.479 6.181 1.00 0.00 H new ATOM 76 N GLU A 7 1.028 -1.061 5.256 1.00 0.00 N ATOM 77 CA GLU A 7 -0.175 -1.848 5.495 1.00 0.00 C ATOM 78 C GLU A 7 -0.466 -2.735 4.297 1.00 0.00 C ATOM 79 O GLU A 7 -0.081 -2.422 3.173 1.00 0.00 O ATOM 80 CB GLU A 7 -1.366 -0.927 5.768 1.00 0.00 C ATOM 81 CG GLU A 7 -1.054 -0.040 6.979 1.00 0.00 C ATOM 82 CD GLU A 7 -0.899 -0.896 8.229 1.00 0.00 C ATOM 83 OE1 GLU A 7 -1.409 -2.004 8.231 1.00 0.00 O ATOM 84 OE2 GLU A 7 -0.272 -0.431 9.168 1.00 0.00 O ATOM 0 H GLU A 7 0.862 -0.137 4.856 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.012 -2.478 6.369 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.571 -0.309 4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.262 -1.518 5.957 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.139 0.525 6.800 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.854 0.686 7.123 1.00 0.00 H new ATOM 91 N VAL A 8 -1.139 -3.853 4.544 1.00 0.00 N ATOM 92 CA VAL A 8 -1.458 -4.782 3.468 1.00 0.00 C ATOM 93 C VAL A 8 -2.340 -4.116 2.416 1.00 0.00 C ATOM 94 O VAL A 8 -3.380 -3.544 2.741 1.00 0.00 O ATOM 95 CB VAL A 8 -2.180 -6.007 4.038 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.671 -6.894 2.891 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.213 -6.804 4.917 1.00 0.00 C ATOM 0 H VAL A 8 -1.470 -4.135 5.467 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.526 -5.090 2.995 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.032 -5.680 4.634 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.184 -7.765 3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.359 -6.328 2.263 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.820 -7.221 2.294 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.725 -7.676 5.323 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.362 -7.129 4.319 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.863 -6.175 5.735 1.00 0.00 H new ATOM 107 N CYS A 9 -1.919 -4.199 1.151 1.00 0.00 N ATOM 108 CA CYS A 9 -2.692 -3.601 0.069 1.00 0.00 C ATOM 109 C CYS A 9 -2.726 -4.529 -1.130 1.00 0.00 C ATOM 110 O CYS A 9 -1.702 -4.791 -1.759 1.00 0.00 O ATOM 111 CB CYS A 9 -2.081 -2.265 -0.340 1.00 0.00 C ATOM 112 SG CYS A 9 -0.434 -2.527 -1.054 1.00 0.00 S ATOM 0 H CYS A 9 -1.061 -4.667 0.858 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.710 -3.437 0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.726 -1.768 -1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.010 -1.608 0.527 1.00 0.00 H new ATOM 117 N SER A 10 -3.913 -5.016 -1.441 1.00 0.00 N ATOM 118 CA SER A 10 -4.090 -5.924 -2.573 1.00 0.00 C ATOM 119 C SER A 10 -5.562 -6.251 -2.794 1.00 0.00 C ATOM 120 O SER A 10 -6.421 -5.374 -2.713 1.00 0.00 O ATOM 121 CB SER A 10 -3.314 -7.217 -2.335 1.00 0.00 C ATOM 122 OG SER A 10 -3.473 -8.075 -3.458 1.00 0.00 O ATOM 0 H SER A 10 -4.770 -4.802 -0.931 1.00 0.00 H new ATOM 0 HA SER A 10 -3.708 -5.425 -3.463 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.258 -6.997 -2.178 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.675 -7.710 -1.432 1.00 0.00 H new ATOM 0 HG SER A 10 -2.974 -8.905 -3.308 1.00 0.00 H new ATOM 128 N TRP A 11 -5.841 -7.518 -3.091 1.00 0.00 N ATOM 129 CA TRP A 11 -7.212 -7.946 -3.336 1.00 0.00 C ATOM 130 C TRP A 11 -8.080 -7.699 -2.106 1.00 0.00 C ATOM 131 O TRP A 11 -9.232 -7.282 -2.221 1.00 0.00 O ATOM 132 CB TRP A 11 -7.237 -9.439 -3.671 1.00 0.00 C ATOM 133 CG TRP A 11 -6.978 -10.239 -2.430 1.00 0.00 C ATOM 134 CD1 TRP A 11 -5.755 -10.573 -1.948 1.00 0.00 C ATOM 135 CD2 TRP A 11 -7.949 -10.824 -1.514 1.00 0.00 C ATOM 136 NE1 TRP A 11 -5.919 -11.313 -0.792 1.00 0.00 N ATOM 137 CE2 TRP A 11 -7.251 -11.497 -0.484 1.00 0.00 C ATOM 138 CE3 TRP A 11 -9.357 -10.832 -1.475 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -7.922 -12.156 0.547 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -10.035 -11.497 -0.438 1.00 0.00 C ATOM 141 CH2 TRP A 11 -9.318 -12.155 0.571 1.00 0.00 C ATOM 0 H TRP A 11 -5.143 -8.258 -3.167 1.00 0.00 H new ATOM 0 HA TRP A 11 -7.606 -7.370 -4.173 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.204 -9.710 -4.095 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.483 -9.665 -4.425 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -4.809 -10.305 -2.394 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.148 -11.679 -0.234 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -9.919 -10.325 -2.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -7.365 -12.663 1.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -11.115 -11.501 -0.419 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.845 -12.661 1.366 1.00 0.00 H new ATOM 152 N GLY A 12 -7.522 -7.964 -0.928 1.00 0.00 N ATOM 153 CA GLY A 12 -8.264 -7.762 0.311 1.00 0.00 C ATOM 154 C GLY A 12 -8.581 -6.289 0.547 1.00 0.00 C ATOM 155 O GLY A 12 -9.706 -5.932 0.890 1.00 0.00 O ATOM 0 H GLY A 12 -6.572 -8.314 -0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.192 -8.333 0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.684 -8.148 1.149 1.00 0.00 H new ATOM 159 N LYS A 13 -7.571 -5.441 0.374 1.00 0.00 N ATOM 160 CA LYS A 13 -7.732 -4.003 0.586 1.00 0.00 C ATOM 161 C LYS A 13 -6.856 -3.208 -0.385 1.00 0.00 C ATOM 162 O LYS A 13 -5.952 -3.760 -1.007 1.00 0.00 O ATOM 163 CB LYS A 13 -7.352 -3.645 2.027 1.00 0.00 C ATOM 164 CG LYS A 13 -8.395 -4.211 2.999 1.00 0.00 C ATOM 165 CD LYS A 13 -7.998 -3.868 4.433 1.00 0.00 C ATOM 166 CE LYS A 13 -9.047 -4.431 5.395 1.00 0.00 C ATOM 167 NZ LYS A 13 -8.661 -4.106 6.796 1.00 0.00 N ATOM 0 H LYS A 13 -6.633 -5.723 0.088 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.776 -3.745 0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.367 -4.047 2.263 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.289 -2.562 2.137 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.378 -3.798 2.774 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.469 -5.292 2.880 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.017 -4.285 4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.920 -2.787 4.553 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.026 -4.009 5.169 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.128 -5.511 5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.374 -4.488 7.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.735 -4.528 7.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.605 -3.074 6.910 1.00 0.00 H new ATOM 181 N LYS A 14 -7.133 -1.910 -0.508 1.00 0.00 N ATOM 182 CA LYS A 14 -6.370 -1.043 -1.398 1.00 0.00 C ATOM 183 C LYS A 14 -5.647 0.022 -0.590 1.00 0.00 C ATOM 184 O LYS A 14 -6.165 0.534 0.403 1.00 0.00 O ATOM 185 CB LYS A 14 -7.314 -0.387 -2.407 1.00 0.00 C ATOM 186 CG LYS A 14 -7.941 -1.460 -3.301 1.00 0.00 C ATOM 187 CD LYS A 14 -8.890 -0.795 -4.302 1.00 0.00 C ATOM 188 CE LYS A 14 -9.516 -1.863 -5.201 1.00 0.00 C ATOM 189 NZ LYS A 14 -10.465 -1.218 -6.151 1.00 0.00 N ATOM 0 H LYS A 14 -7.881 -1.438 -0.001 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.631 -1.638 -1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.094 0.165 -1.883 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.767 0.333 -3.016 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.162 -2.009 -3.830 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.484 -2.184 -2.693 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.670 -0.249 -3.772 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.347 -0.069 -4.907 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.738 -2.393 -5.751 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.038 -2.603 -4.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.891 -1.943 -6.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.214 -0.732 -5.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.954 -0.528 -6.737 1.00 0.00 H new ATOM 203 N CYS A 15 -4.435 0.339 -1.016 1.00 0.00 N ATOM 204 CA CYS A 15 -3.632 1.329 -0.326 1.00 0.00 C ATOM 205 C CYS A 15 -4.309 2.696 -0.410 1.00 0.00 C ATOM 206 O CYS A 15 -4.780 3.097 -1.472 1.00 0.00 O ATOM 207 CB CYS A 15 -2.248 1.397 -0.965 1.00 0.00 C ATOM 208 SG CYS A 15 -1.063 2.096 0.212 1.00 0.00 S ATOM 0 H CYS A 15 -3.989 -0.075 -1.834 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.533 1.046 0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.928 0.400 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.283 2.009 -1.866 1.00 0.00 H new ATOM 213 N CYS A 16 -4.363 3.402 0.713 1.00 0.00 N ATOM 214 CA CYS A 16 -4.997 4.716 0.744 1.00 0.00 C ATOM 215 C CYS A 16 -4.477 5.595 -0.386 1.00 0.00 C ATOM 216 O CYS A 16 -5.220 5.949 -1.301 1.00 0.00 O ATOM 217 CB CYS A 16 -4.717 5.385 2.092 1.00 0.00 C ATOM 218 SG CYS A 16 -6.269 6.004 2.788 1.00 0.00 S ATOM 0 H CYS A 16 -3.980 3.092 1.606 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.071 4.589 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.257 4.672 2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.010 6.205 1.964 1.00 0.00 H new ATOM 223 N ASP A 17 -3.201 5.938 -0.316 1.00 0.00 N ATOM 224 CA ASP A 17 -2.592 6.775 -1.345 1.00 0.00 C ATOM 225 C ASP A 17 -1.767 5.923 -2.303 1.00 0.00 C ATOM 226 O ASP A 17 -0.612 5.604 -2.030 1.00 0.00 O ATOM 227 CB ASP A 17 -1.699 7.835 -0.696 1.00 0.00 C ATOM 228 CG ASP A 17 -2.551 8.914 -0.033 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.743 8.946 -0.295 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.998 9.692 0.727 1.00 0.00 O ATOM 0 H ASP A 17 -2.570 5.655 0.433 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.385 7.268 -1.907 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.050 7.369 0.045 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.052 8.285 -1.449 1.00 0.00 H new ATOM 235 N LEU A 18 -2.370 5.557 -3.429 1.00 0.00 N ATOM 236 CA LEU A 18 -1.683 4.738 -4.422 1.00 0.00 C ATOM 237 C LEU A 18 -0.781 5.604 -5.293 1.00 0.00 C ATOM 238 O LEU A 18 0.040 5.091 -6.053 1.00 0.00 O ATOM 239 CB LEU A 18 -2.718 4.023 -5.296 1.00 0.00 C ATOM 240 CG LEU A 18 -3.456 2.972 -4.460 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.837 2.711 -5.069 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.673 1.653 -4.462 1.00 0.00 C ATOM 0 H LEU A 18 -3.326 5.812 -3.676 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.066 4.001 -3.909 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.428 4.744 -5.701 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.226 3.548 -6.145 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.554 3.344 -3.440 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.362 1.963 -4.474 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.412 3.637 -5.077 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.722 2.347 -6.090 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.206 0.913 -3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.573 1.291 -5.485 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.683 1.817 -4.037 1.00 0.00 H new ATOM 254 N ASP A 19 -0.935 6.917 -5.172 1.00 0.00 N ATOM 255 CA ASP A 19 -0.121 7.840 -5.952 1.00 0.00 C ATOM 256 C ASP A 19 1.187 8.147 -5.232 1.00 0.00 C ATOM 257 O ASP A 19 2.030 8.882 -5.748 1.00 0.00 O ATOM 258 CB ASP A 19 -0.895 9.140 -6.183 1.00 0.00 C ATOM 259 CG ASP A 19 -1.199 9.810 -4.849 1.00 0.00 C ATOM 260 OD1 ASP A 19 -0.862 9.233 -3.830 1.00 0.00 O ATOM 261 OD2 ASP A 19 -1.770 10.888 -4.867 1.00 0.00 O ATOM 0 H ASP A 19 -1.608 7.363 -4.549 1.00 0.00 H new ATOM 0 HA ASP A 19 0.110 7.373 -6.910 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.313 9.813 -6.813 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.824 8.931 -6.714 1.00 0.00 H new ATOM 266 N ASN A 20 1.351 7.572 -4.046 1.00 0.00 N ATOM 267 CA ASN A 20 2.562 7.780 -3.262 1.00 0.00 C ATOM 268 C ASN A 20 3.140 6.460 -2.798 1.00 0.00 C ATOM 269 O ASN A 20 4.353 6.335 -2.675 1.00 0.00 O ATOM 270 CB ASN A 20 2.253 8.658 -2.048 1.00 0.00 C ATOM 271 CG ASN A 20 1.755 10.023 -2.496 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.494 10.786 -3.119 1.00 0.00 O ATOM 273 ND2 ASN A 20 0.528 10.370 -2.223 1.00 0.00 N ATOM 0 H ASN A 20 0.663 6.960 -3.608 1.00 0.00 H new ATOM 0 HA ASN A 20 3.296 8.277 -3.896 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.500 8.176 -1.424 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.148 8.773 -1.437 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.175 11.278 -2.526 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.079 9.733 -1.707 1.00 0.00 H new ATOM 280 N PHE A 21 2.275 5.483 -2.551 1.00 0.00 N ATOM 281 CA PHE A 21 2.723 4.174 -2.101 1.00 0.00 C ATOM 282 C PHE A 21 2.334 3.116 -3.126 1.00 0.00 C ATOM 283 O PHE A 21 1.299 3.234 -3.784 1.00 0.00 O ATOM 284 CB PHE A 21 2.089 3.841 -0.752 1.00 0.00 C ATOM 285 CG PHE A 21 2.474 4.902 0.253 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.754 6.102 0.297 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.531 4.690 1.154 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.084 7.086 1.231 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.857 5.679 2.084 1.00 0.00 C ATOM 290 CZ PHE A 21 3.133 6.873 2.126 1.00 0.00 C ATOM 0 H PHE A 21 1.264 5.573 -2.655 1.00 0.00 H new ATOM 0 HA PHE A 21 3.807 4.188 -1.991 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.004 3.791 -0.849 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.424 2.861 -0.411 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.941 6.267 -0.394 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.089 3.766 1.127 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.528 8.011 1.261 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.673 5.520 2.774 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.385 7.632 2.852 1.00 0.00 H new ATOM 300 N TYR A 22 3.166 2.091 -3.261 1.00 0.00 N ATOM 301 CA TYR A 22 2.904 1.021 -4.218 1.00 0.00 C ATOM 302 C TYR A 22 2.739 -0.305 -3.491 1.00 0.00 C ATOM 303 O TYR A 22 3.147 -0.442 -2.332 1.00 0.00 O ATOM 304 CB TYR A 22 4.067 0.917 -5.208 1.00 0.00 C ATOM 305 CG TYR A 22 5.260 0.332 -4.533 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.452 -1.049 -4.500 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.213 1.180 -3.985 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.583 -1.571 -3.909 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.346 0.657 -3.389 1.00 0.00 C ATOM 310 CZ TYR A 22 7.538 -0.728 -3.347 1.00 0.00 C ATOM 311 OH TYR A 22 8.653 -1.267 -2.740 1.00 0.00 O ATOM 0 H TYR A 22 4.025 1.977 -2.723 1.00 0.00 H new ATOM 0 HA TYR A 22 1.985 1.249 -4.757 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.779 0.297 -6.057 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.309 1.904 -5.602 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.716 -1.708 -4.937 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.069 2.250 -4.024 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.729 -2.641 -3.882 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.082 1.318 -2.956 1.00 0.00 H new ATOM 0 HH TYR A 22 9.221 -0.545 -2.400 1.00 0.00 H new ATOM 321 N CYS A 23 2.146 -1.279 -4.183 1.00 0.00 N ATOM 322 CA CYS A 23 1.941 -2.592 -3.604 1.00 0.00 C ATOM 323 C CYS A 23 2.953 -3.602 -4.180 1.00 0.00 C ATOM 324 O CYS A 23 2.834 -4.006 -5.338 1.00 0.00 O ATOM 325 CB CYS A 23 0.519 -3.072 -3.886 1.00 0.00 C ATOM 326 SG CYS A 23 -0.646 -2.004 -3.000 1.00 0.00 S ATOM 0 H CYS A 23 1.804 -1.177 -5.139 1.00 0.00 H new ATOM 0 HA CYS A 23 2.091 -2.520 -2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.317 -3.044 -4.957 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.400 -4.107 -3.566 1.00 0.00 H new ATOM 331 N PRO A 24 3.929 -4.017 -3.409 1.00 0.00 N ATOM 332 CA PRO A 24 4.960 -5.002 -3.862 1.00 0.00 C ATOM 333 C PRO A 24 4.345 -6.248 -4.485 1.00 0.00 C ATOM 334 O PRO A 24 3.232 -6.635 -4.157 1.00 0.00 O ATOM 335 CB PRO A 24 5.703 -5.357 -2.576 1.00 0.00 C ATOM 336 CG PRO A 24 5.511 -4.191 -1.681 1.00 0.00 C ATOM 337 CD PRO A 24 4.174 -3.588 -2.023 1.00 0.00 C ATOM 0 HA PRO A 24 5.601 -4.587 -4.640 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.303 -6.267 -2.129 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.761 -5.535 -2.769 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.539 -4.499 -0.636 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.310 -3.462 -1.820 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.393 -3.945 -1.352 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.194 -2.501 -1.940 1.00 0.00 H new ATOM 345 N MET A 25 5.080 -6.863 -5.401 1.00 0.00 N ATOM 346 CA MET A 25 4.590 -8.061 -6.075 1.00 0.00 C ATOM 347 C MET A 25 4.826 -9.300 -5.215 1.00 0.00 C ATOM 348 O MET A 25 5.730 -10.092 -5.483 1.00 0.00 O ATOM 349 CB MET A 25 5.302 -8.232 -7.420 1.00 0.00 C ATOM 350 CG MET A 25 4.997 -7.032 -8.318 1.00 0.00 C ATOM 351 SD MET A 25 5.861 -7.226 -9.896 1.00 0.00 S ATOM 352 CE MET A 25 5.325 -5.666 -10.640 1.00 0.00 C ATOM 0 H MET A 25 6.008 -6.558 -5.693 1.00 0.00 H new ATOM 0 HA MET A 25 3.519 -7.946 -6.240 1.00 0.00 H new ATOM 0 HB2 MET A 25 6.377 -8.319 -7.265 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.974 -9.153 -7.902 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.923 -6.954 -8.486 1.00 0.00 H new ATOM 0 HG3 MET A 25 5.311 -6.109 -7.830 1.00 0.00 H new ATOM 0 HE1 MET A 25 5.750 -5.575 -11.640 1.00 0.00 H new ATOM 0 HE2 MET A 25 4.237 -5.649 -10.705 1.00 0.00 H new ATOM 0 HE3 MET A 25 5.665 -4.833 -10.024 1.00 0.00 H new ATOM 362 N GLU A 26 4.009 -9.459 -4.177 1.00 0.00 N ATOM 363 CA GLU A 26 4.132 -10.595 -3.278 1.00 0.00 C ATOM 364 C GLU A 26 2.754 -11.073 -2.834 1.00 0.00 C ATOM 365 O GLU A 26 1.731 -10.500 -3.212 1.00 0.00 O ATOM 366 CB GLU A 26 4.966 -10.211 -2.054 1.00 0.00 C ATOM 367 CG GLU A 26 6.412 -9.940 -2.482 1.00 0.00 C ATOM 368 CD GLU A 26 7.255 -9.568 -1.267 1.00 0.00 C ATOM 369 OE1 GLU A 26 6.689 -9.451 -0.193 1.00 0.00 O ATOM 370 OE2 GLU A 26 8.453 -9.405 -1.431 1.00 0.00 O ATOM 0 H GLU A 26 3.256 -8.813 -3.940 1.00 0.00 H new ATOM 0 HA GLU A 26 4.631 -11.404 -3.810 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.545 -9.326 -1.578 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.939 -11.013 -1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.828 -10.823 -2.967 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.438 -9.133 -3.214 1.00 0.00 H new ATOM 377 N PHE A 27 2.742 -12.124 -2.029 1.00 0.00 N ATOM 378 CA PHE A 27 1.491 -12.686 -1.527 1.00 0.00 C ATOM 379 C PHE A 27 0.714 -11.634 -0.743 1.00 0.00 C ATOM 380 O PHE A 27 -0.493 -11.476 -0.926 1.00 0.00 O ATOM 381 CB PHE A 27 1.772 -13.898 -0.631 1.00 0.00 C ATOM 382 CG PHE A 27 0.464 -14.450 -0.112 1.00 0.00 C ATOM 383 CD1 PHE A 27 -0.416 -15.097 -0.989 1.00 0.00 C ATOM 384 CD2 PHE A 27 0.133 -14.320 1.242 1.00 0.00 C ATOM 385 CE1 PHE A 27 -1.626 -15.616 -0.511 1.00 0.00 C ATOM 386 CE2 PHE A 27 -1.079 -14.837 1.719 1.00 0.00 C ATOM 387 CZ PHE A 27 -1.957 -15.485 0.843 1.00 0.00 C ATOM 0 H PHE A 27 3.581 -12.607 -1.708 1.00 0.00 H new ATOM 0 HA PHE A 27 0.892 -13.007 -2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.306 -14.664 -1.193 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.413 -13.608 0.201 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.161 -15.196 -2.034 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.811 -13.822 1.919 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.303 -16.117 -1.187 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.336 -14.735 2.763 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.890 -15.884 1.212 1.00 0.00 H new ATOM 397 N ILE A 28 1.418 -10.916 0.130 1.00 0.00 N ATOM 398 CA ILE A 28 0.799 -9.873 0.940 1.00 0.00 C ATOM 399 C ILE A 28 1.571 -8.558 0.800 1.00 0.00 C ATOM 400 O ILE A 28 2.375 -8.199 1.660 1.00 0.00 O ATOM 401 CB ILE A 28 0.768 -10.299 2.403 1.00 0.00 C ATOM 402 CG1 ILE A 28 2.102 -10.956 2.773 1.00 0.00 C ATOM 403 CG2 ILE A 28 -0.380 -11.289 2.612 1.00 0.00 C ATOM 404 CD1 ILE A 28 2.178 -11.139 4.291 1.00 0.00 C ATOM 0 H ILE A 28 2.417 -11.039 0.293 1.00 0.00 H new ATOM 0 HA ILE A 28 -0.221 -9.720 0.588 1.00 0.00 H new ATOM 0 HB ILE A 28 0.614 -9.428 3.040 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.195 -11.921 2.275 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.931 -10.338 2.429 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.408 -11.598 3.657 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.324 -10.812 2.349 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -0.226 -12.163 1.979 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.127 -11.606 4.554 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.105 -10.167 4.779 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.357 -11.774 4.622 1.00 0.00 H new ATOM 416 N PRO A 29 1.342 -7.844 -0.271 1.00 0.00 N ATOM 417 CA PRO A 29 2.032 -6.546 -0.543 1.00 0.00 C ATOM 418 C PRO A 29 1.833 -5.549 0.582 1.00 0.00 C ATOM 419 O PRO A 29 0.783 -5.537 1.214 1.00 0.00 O ATOM 420 CB PRO A 29 1.345 -6.032 -1.805 1.00 0.00 C ATOM 421 CG PRO A 29 0.777 -7.241 -2.466 1.00 0.00 C ATOM 422 CD PRO A 29 0.400 -8.192 -1.341 1.00 0.00 C ATOM 0 HA PRO A 29 3.110 -6.676 -0.643 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.563 -5.313 -1.562 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.053 -5.523 -2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.094 -6.984 -3.069 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.505 -7.698 -3.136 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.634 -8.053 -1.027 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.503 -9.234 -1.644 1.00 0.00 H new ATOM 430 N HIS A 30 2.840 -4.711 0.813 1.00 0.00 N ATOM 431 CA HIS A 30 2.758 -3.700 1.866 1.00 0.00 C ATOM 432 C HIS A 30 3.003 -2.311 1.289 1.00 0.00 C ATOM 433 O HIS A 30 3.981 -2.089 0.576 1.00 0.00 O ATOM 434 CB HIS A 30 3.784 -3.991 2.967 1.00 0.00 C ATOM 435 CG HIS A 30 3.483 -5.325 3.586 1.00 0.00 C ATOM 436 ND1 HIS A 30 4.145 -6.487 3.221 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.583 -5.694 4.552 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.636 -7.492 3.958 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.680 -7.061 4.787 1.00 0.00 N ATOM 0 H HIS A 30 3.716 -4.710 0.291 1.00 0.00 H new ATOM 0 HA HIS A 30 1.757 -3.734 2.296 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.791 -3.989 2.551 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.751 -3.209 3.726 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.901 -5.024 5.055 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.960 -8.520 3.888 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.138 -7.616 5.450 1.00 0.00 H new ATOM 447 N CYS A 31 2.109 -1.378 1.597 1.00 0.00 N ATOM 448 CA CYS A 31 2.245 -0.019 1.090 1.00 0.00 C ATOM 449 C CYS A 31 3.651 0.506 1.344 1.00 0.00 C ATOM 450 O CYS A 31 4.122 0.525 2.480 1.00 0.00 O ATOM 451 CB CYS A 31 1.245 0.894 1.795 1.00 0.00 C ATOM 452 SG CYS A 31 -0.442 0.488 1.270 1.00 0.00 S ATOM 0 H CYS A 31 1.292 -1.535 2.188 1.00 0.00 H new ATOM 0 HA CYS A 31 2.052 -0.030 0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.336 0.781 2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.466 1.936 1.564 1.00 0.00 H new ATOM 457 N LYS A 32 4.308 0.939 0.278 1.00 0.00 N ATOM 458 CA LYS A 32 5.659 1.472 0.392 1.00 0.00 C ATOM 459 C LYS A 32 5.824 2.710 -0.476 1.00 0.00 C ATOM 460 O LYS A 32 5.518 2.691 -1.667 1.00 0.00 O ATOM 461 CB LYS A 32 6.669 0.407 -0.036 1.00 0.00 C ATOM 462 CG LYS A 32 8.101 0.868 0.274 1.00 0.00 C ATOM 463 CD LYS A 32 8.454 0.487 1.709 1.00 0.00 C ATOM 464 CE LYS A 32 9.101 -0.898 1.722 1.00 0.00 C ATOM 465 NZ LYS A 32 10.493 -0.801 1.197 1.00 0.00 N ATOM 0 H LYS A 32 3.931 0.932 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 32 5.836 1.750 1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.462 -0.529 0.483 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.567 0.209 -1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.803 0.405 -0.420 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.185 1.947 0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.136 1.223 2.135 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.557 0.487 2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.110 -1.297 2.736 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.518 -1.589 1.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.058 -1.593 1.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.476 -0.840 0.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.917 0.098 1.503 1.00 0.00 H new ATOM 479 N LYS A 33 6.320 3.780 0.136 1.00 0.00 N ATOM 480 CA LYS A 33 6.532 5.033 -0.579 1.00 0.00 C ATOM 481 C LYS A 33 7.632 4.888 -1.630 1.00 0.00 C ATOM 482 O LYS A 33 8.651 4.241 -1.399 1.00 0.00 O ATOM 483 CB LYS A 33 6.905 6.141 0.401 1.00 0.00 C ATOM 484 CG LYS A 33 7.644 5.539 1.598 1.00 0.00 C ATOM 485 CD LYS A 33 8.274 6.647 2.446 1.00 0.00 C ATOM 486 CE LYS A 33 7.178 7.403 3.204 1.00 0.00 C ATOM 487 NZ LYS A 33 7.810 8.337 4.178 1.00 0.00 N ATOM 0 H LYS A 33 6.582 3.805 1.122 1.00 0.00 H new ATOM 0 HA LYS A 33 5.602 5.292 -1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.534 6.881 -0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.008 6.660 0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.952 4.956 2.205 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.417 4.854 1.250 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.987 6.218 3.150 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.830 7.335 1.809 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.552 7.957 2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.529 6.700 3.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.070 8.853 4.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.390 7.796 4.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.412 9.015 3.668 1.00 0.00 H new