USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc=-0.000417 (180deg=-0.000417) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -148:sc= -2.15! USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.381 X(o=-0.38,f=-0.36) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.408 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.774 2.464 5.796 1.00 0.00 N ATOM 2 CA SER A 1 3.062 3.040 6.276 1.00 0.00 C ATOM 3 C SER A 1 2.620 4.358 5.653 1.00 0.00 C ATOM 4 O SER A 1 2.549 4.371 4.442 1.00 0.00 O ATOM 5 CB SER A 1 4.259 2.414 5.518 1.00 0.00 C ATOM 6 OG SER A 1 5.395 2.998 6.137 1.00 0.00 O ATOM 0 H3 SER A 1 1.718 1.462 6.070 1.00 0.00 H new ATOM 0 HA SER A 1 3.387 2.977 7.315 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.267 1.328 5.611 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.222 2.643 4.453 1.00 0.00 H new ATOM 0 HG SER A 1 6.210 2.653 5.716 1.00 0.00 H new ATOM 12 N TRP A 2 2.338 5.384 6.427 1.00 0.00 N ATOM 13 CA TRP A 2 1.875 6.697 5.862 1.00 0.00 C ATOM 14 C TRP A 2 1.775 6.769 4.311 1.00 0.00 C ATOM 15 O TRP A 2 0.658 6.867 3.860 1.00 0.00 O ATOM 16 CB TRP A 2 2.801 7.882 6.409 1.00 0.00 C ATOM 17 CG TRP A 2 2.785 8.990 5.336 1.00 0.00 C ATOM 18 CD1 TRP A 2 1.652 9.530 4.786 1.00 0.00 C ATOM 19 CD2 TRP A 2 3.866 9.513 4.732 1.00 0.00 C ATOM 20 NE1 TRP A 2 2.130 10.346 3.872 1.00 0.00 N ATOM 21 CE2 TRP A 2 3.448 10.405 3.763 1.00 0.00 C ATOM 22 CE3 TRP A 2 5.229 9.289 4.923 1.00 0.00 C ATOM 23 CZ2 TRP A 2 4.384 11.058 2.981 1.00 0.00 C ATOM 24 CZ3 TRP A 2 6.162 9.952 4.137 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.741 10.841 3.161 1.00 0.00 C ATOM 0 H TRP A 2 2.411 5.366 7.444 1.00 0.00 H new ATOM 0 HA TRP A 2 0.848 6.806 6.210 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.425 8.259 7.360 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.817 7.529 6.585 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.621 9.334 5.040 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.517 10.904 3.278 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.560 8.598 5.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.052 11.747 2.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.217 9.775 4.286 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.463 11.359 2.547 1.00 0.00 H new ATOM 36 N PRO A 3 2.833 6.729 3.521 1.00 0.00 N ATOM 37 CA PRO A 3 2.721 6.958 2.067 1.00 0.00 C ATOM 38 C PRO A 3 2.630 5.708 1.174 1.00 0.00 C ATOM 39 O PRO A 3 2.290 5.836 0.016 1.00 0.00 O ATOM 40 CB PRO A 3 3.934 7.777 1.766 1.00 0.00 C ATOM 41 CG PRO A 3 5.028 7.146 2.673 1.00 0.00 C ATOM 42 CD PRO A 3 4.263 6.512 3.878 1.00 0.00 C ATOM 0 HA PRO A 3 1.771 7.439 1.834 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.205 7.722 0.712 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.776 8.830 2.000 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.599 6.392 2.131 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.738 7.900 3.013 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.494 5.453 3.990 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.522 6.996 4.820 1.00 0.00 H new ATOM 50 N VAL A 4 2.931 4.554 1.711 1.00 0.00 N ATOM 51 CA VAL A 4 2.879 3.292 0.904 1.00 0.00 C ATOM 52 C VAL A 4 2.091 2.174 1.603 1.00 0.00 C ATOM 53 O VAL A 4 1.860 2.224 2.796 1.00 0.00 O ATOM 54 CB VAL A 4 4.337 2.799 0.647 1.00 0.00 C ATOM 55 CG1 VAL A 4 4.413 1.899 -0.610 1.00 0.00 C ATOM 56 CG2 VAL A 4 5.313 3.988 0.534 1.00 0.00 C ATOM 0 H VAL A 4 3.214 4.428 2.683 1.00 0.00 H new ATOM 0 HA VAL A 4 2.365 3.519 -0.030 1.00 0.00 H new ATOM 0 HB VAL A 4 4.638 2.197 1.505 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.442 1.572 -0.762 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.772 1.028 -0.473 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.079 2.462 -1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.321 3.615 0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.011 4.629 -0.294 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.297 4.561 1.461 1.00 0.00 H new ATOM 66 N CYS A 5 1.712 1.201 0.813 1.00 0.00 N ATOM 67 CA CYS A 5 0.953 0.023 1.332 1.00 0.00 C ATOM 68 C CYS A 5 2.001 -1.095 1.491 1.00 0.00 C ATOM 69 O CYS A 5 2.791 -1.391 0.606 1.00 0.00 O ATOM 70 CB CYS A 5 -0.117 -0.397 0.326 1.00 0.00 C ATOM 71 SG CYS A 5 -1.681 0.509 0.225 1.00 0.00 S ATOM 0 H CYS A 5 1.901 1.174 -0.189 1.00 0.00 H new ATOM 0 HA CYS A 5 0.446 0.244 2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.339 -0.364 -0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.361 -1.440 0.530 1.00 0.00 H new ATOM 76 N THR A 6 1.945 -1.686 2.653 1.00 0.00 N ATOM 77 CA THR A 6 2.876 -2.784 3.016 1.00 0.00 C ATOM 78 C THR A 6 2.102 -4.049 3.315 1.00 0.00 C ATOM 79 O THR A 6 1.057 -3.976 3.918 1.00 0.00 O ATOM 80 CB THR A 6 3.702 -2.293 4.253 1.00 0.00 C ATOM 81 OG1 THR A 6 3.983 -3.437 5.042 1.00 0.00 O ATOM 82 CG2 THR A 6 2.901 -1.347 5.189 1.00 0.00 C ATOM 0 H THR A 6 1.274 -1.445 3.382 1.00 0.00 H new ATOM 0 HA THR A 6 3.552 -3.024 2.195 1.00 0.00 H new ATOM 0 HB THR A 6 4.575 -1.764 3.871 1.00 0.00 H new ATOM 0 HG1 THR A 6 4.019 -3.182 5.987 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.531 -1.044 6.025 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.587 -0.464 4.632 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.022 -1.868 5.567 1.00 0.00 H new ATOM 90 N ARG A 7 2.631 -5.168 2.903 1.00 0.00 N ATOM 91 CA ARG A 7 1.923 -6.440 3.169 1.00 0.00 C ATOM 92 C ARG A 7 2.560 -6.972 4.456 1.00 0.00 C ATOM 93 O ARG A 7 3.610 -7.582 4.489 1.00 0.00 O ATOM 94 CB ARG A 7 2.101 -7.393 1.927 1.00 0.00 C ATOM 95 CG ARG A 7 3.568 -7.654 1.523 1.00 0.00 C ATOM 96 CD ARG A 7 3.650 -8.389 0.152 1.00 0.00 C ATOM 97 NE ARG A 7 3.184 -9.819 0.203 1.00 0.00 N ATOM 98 CZ ARG A 7 2.788 -10.401 1.306 1.00 0.00 C ATOM 99 NH1 ARG A 7 3.676 -10.722 2.206 1.00 0.00 N ATOM 100 NH2 ARG A 7 1.515 -10.639 1.464 1.00 0.00 N ATOM 0 H ARG A 7 3.514 -5.252 2.399 1.00 0.00 H new ATOM 0 HA ARG A 7 0.846 -6.341 3.305 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.623 -8.348 2.147 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.575 -6.961 1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.106 -6.708 1.465 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.059 -8.253 2.290 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.049 -7.846 -0.578 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.681 -8.364 -0.202 1.00 0.00 H new ATOM 0 HE ARG A 7 3.176 -10.359 -0.662 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.662 -10.519 2.044 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.384 -11.176 3.071 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.852 -10.372 0.736 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.183 -11.092 2.315 1.00 0.00 H new ATOM 114 N ASN A 8 1.835 -6.649 5.497 1.00 0.00 N ATOM 115 CA ASN A 8 2.165 -7.008 6.907 1.00 0.00 C ATOM 116 C ASN A 8 3.601 -6.650 7.318 1.00 0.00 C ATOM 117 O ASN A 8 4.310 -7.430 7.923 1.00 0.00 O ATOM 118 CB ASN A 8 1.898 -8.511 7.058 1.00 0.00 C ATOM 119 CG ASN A 8 0.446 -8.806 6.653 1.00 0.00 C ATOM 120 OD1 ASN A 8 -0.493 -8.376 7.292 1.00 0.00 O ATOM 121 ND2 ASN A 8 0.222 -9.532 5.592 1.00 0.00 N ATOM 0 H ASN A 8 0.970 -6.115 5.415 1.00 0.00 H new ATOM 0 HA ASN A 8 1.539 -6.421 7.579 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.586 -9.080 6.433 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.072 -8.822 8.088 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.736 -9.734 5.305 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.005 -9.897 5.049 1.00 0.00 H new ATOM 128 N GLY A 9 3.969 -5.449 6.953 1.00 0.00 N ATOM 129 CA GLY A 9 5.327 -4.910 7.264 1.00 0.00 C ATOM 130 C GLY A 9 6.293 -4.920 6.072 1.00 0.00 C ATOM 131 O GLY A 9 7.470 -4.665 6.241 1.00 0.00 O ATOM 0 H GLY A 9 3.369 -4.803 6.439 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.226 -3.887 7.627 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.761 -5.495 8.075 1.00 0.00 H new ATOM 135 N LEU A 10 5.772 -5.214 4.907 1.00 0.00 N ATOM 136 CA LEU A 10 6.595 -5.262 3.666 1.00 0.00 C ATOM 137 C LEU A 10 6.055 -4.246 2.624 1.00 0.00 C ATOM 138 O LEU A 10 5.233 -4.628 1.821 1.00 0.00 O ATOM 139 CB LEU A 10 6.520 -6.709 3.167 1.00 0.00 C ATOM 140 CG LEU A 10 7.057 -7.708 4.240 1.00 0.00 C ATOM 141 CD1 LEU A 10 6.830 -9.160 3.765 1.00 0.00 C ATOM 142 CD2 LEU A 10 8.572 -7.491 4.463 1.00 0.00 C ATOM 0 H LEU A 10 4.785 -5.428 4.764 1.00 0.00 H new ATOM 0 HA LEU A 10 7.633 -4.981 3.845 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.488 -6.958 2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.101 -6.810 2.250 1.00 0.00 H new ATOM 0 HG LEU A 10 6.521 -7.533 5.173 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.207 -9.852 4.518 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.764 -9.331 3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.359 -9.322 2.826 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.934 -8.194 5.213 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.105 -7.654 3.526 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.747 -6.471 4.807 1.00 0.00 H new ATOM 154 N PRO A 11 6.490 -2.999 2.648 1.00 0.00 N ATOM 155 CA PRO A 11 6.092 -1.953 1.642 1.00 0.00 C ATOM 156 C PRO A 11 6.307 -2.392 0.187 1.00 0.00 C ATOM 157 O PRO A 11 7.315 -2.079 -0.419 1.00 0.00 O ATOM 158 CB PRO A 11 6.921 -0.717 2.055 1.00 0.00 C ATOM 159 CG PRO A 11 8.123 -1.334 2.805 1.00 0.00 C ATOM 160 CD PRO A 11 7.451 -2.432 3.640 1.00 0.00 C ATOM 0 HA PRO A 11 5.022 -1.747 1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.241 -0.139 1.188 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.350 -0.044 2.694 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.866 -1.741 2.119 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.633 -0.601 3.430 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.165 -3.176 3.994 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.947 -2.031 4.519 1.00 0.00 H new ATOM 168 N VAL A 12 5.336 -3.113 -0.324 1.00 0.00 N ATOM 169 CA VAL A 12 5.422 -3.608 -1.731 1.00 0.00 C ATOM 170 C VAL A 12 4.039 -4.059 -2.240 1.00 0.00 C ATOM 171 O VAL A 12 3.902 -5.063 -2.912 1.00 0.00 O ATOM 172 CB VAL A 12 6.483 -4.784 -1.774 1.00 0.00 C ATOM 173 CG1 VAL A 12 6.016 -6.067 -1.042 1.00 0.00 C ATOM 174 CG2 VAL A 12 6.875 -5.119 -3.233 1.00 0.00 C ATOM 0 H VAL A 12 4.487 -3.379 0.176 1.00 0.00 H new ATOM 0 HA VAL A 12 5.747 -2.808 -2.396 1.00 0.00 H new ATOM 0 HB VAL A 12 7.356 -4.416 -1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.792 -6.829 -1.112 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.826 -5.839 0.007 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.101 -6.437 -1.505 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.604 -5.929 -3.237 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.988 -5.427 -3.787 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.309 -4.238 -3.705 1.00 0.00 H new ATOM 184 N CYS A 13 3.034 -3.288 -1.908 1.00 0.00 N ATOM 185 CA CYS A 13 1.641 -3.625 -2.358 1.00 0.00 C ATOM 186 C CYS A 13 1.328 -2.800 -3.615 1.00 0.00 C ATOM 187 O CYS A 13 0.186 -2.535 -3.938 1.00 0.00 O ATOM 188 CB CYS A 13 0.686 -3.276 -1.234 1.00 0.00 C ATOM 189 SG CYS A 13 0.580 -4.397 0.183 1.00 0.00 S ATOM 0 H CYS A 13 3.114 -2.441 -1.346 1.00 0.00 H new ATOM 0 HA CYS A 13 1.541 -4.684 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.961 -2.291 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.312 -3.186 -1.662 1.00 0.00 H new ATOM 194 N GLY A 14 2.403 -2.444 -4.279 1.00 0.00 N ATOM 195 CA GLY A 14 2.398 -1.637 -5.533 1.00 0.00 C ATOM 196 C GLY A 14 1.395 -0.484 -5.522 1.00 0.00 C ATOM 197 O GLY A 14 0.995 -0.003 -6.565 1.00 0.00 O ATOM 0 H GLY A 14 3.342 -2.701 -3.976 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.397 -1.235 -5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.174 -2.292 -6.375 1.00 0.00 H new ATOM 201 N GLU A 15 1.026 -0.082 -4.332 1.00 0.00 N ATOM 202 CA GLU A 15 0.060 1.034 -4.173 1.00 0.00 C ATOM 203 C GLU A 15 0.514 1.920 -3.016 1.00 0.00 C ATOM 204 O GLU A 15 1.388 1.567 -2.245 1.00 0.00 O ATOM 205 CB GLU A 15 -1.324 0.400 -3.938 1.00 0.00 C ATOM 206 CG GLU A 15 -2.494 1.281 -4.450 1.00 0.00 C ATOM 207 CD GLU A 15 -2.850 2.439 -3.515 1.00 0.00 C ATOM 208 OE1 GLU A 15 -3.168 2.124 -2.380 1.00 0.00 O ATOM 209 OE2 GLU A 15 -2.791 3.565 -3.987 1.00 0.00 O ATOM 0 H GLU A 15 1.360 -0.487 -3.458 1.00 0.00 H new ATOM 0 HA GLU A 15 0.006 1.673 -5.054 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.362 -0.569 -4.436 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.456 0.216 -2.872 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.232 1.684 -5.428 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.375 0.654 -4.589 1.00 0.00 H new ATOM 216 N THR A 16 -0.124 3.053 -2.941 1.00 0.00 N ATOM 217 CA THR A 16 0.194 4.060 -1.868 1.00 0.00 C ATOM 218 C THR A 16 -0.975 4.529 -0.995 1.00 0.00 C ATOM 219 O THR A 16 -2.123 4.392 -1.363 1.00 0.00 O ATOM 220 CB THR A 16 0.831 5.285 -2.533 1.00 0.00 C ATOM 221 OG1 THR A 16 -0.102 5.692 -3.525 1.00 0.00 O ATOM 222 CG2 THR A 16 2.119 4.931 -3.296 1.00 0.00 C ATOM 0 H THR A 16 -0.864 3.336 -3.583 1.00 0.00 H new ATOM 0 HA THR A 16 0.860 3.539 -1.180 1.00 0.00 H new ATOM 0 HB THR A 16 1.066 6.029 -1.772 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.243 6.480 -3.994 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.533 5.832 -3.749 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.846 4.506 -2.604 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.892 4.204 -4.076 1.00 0.00 H new ATOM 230 N CYS A 17 -0.639 5.087 0.148 1.00 0.00 N ATOM 231 CA CYS A 17 -1.704 5.578 1.084 1.00 0.00 C ATOM 232 C CYS A 17 -1.325 6.880 1.790 1.00 0.00 C ATOM 233 O CYS A 17 -1.603 7.018 2.960 1.00 0.00 O ATOM 234 CB CYS A 17 -1.965 4.460 2.107 1.00 0.00 C ATOM 235 SG CYS A 17 -0.526 3.874 3.033 1.00 0.00 S ATOM 0 H CYS A 17 0.319 5.223 0.471 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.602 5.809 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.710 4.814 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.404 3.611 1.583 1.00 0.00 H new ATOM 240 N VAL A 18 -0.718 7.788 1.068 1.00 0.00 N ATOM 241 CA VAL A 18 -0.272 9.120 1.600 1.00 0.00 C ATOM 242 C VAL A 18 -1.319 9.779 2.511 1.00 0.00 C ATOM 243 O VAL A 18 -0.982 10.571 3.372 1.00 0.00 O ATOM 244 CB VAL A 18 0.072 10.003 0.362 1.00 0.00 C ATOM 245 CG1 VAL A 18 0.594 11.373 0.813 1.00 0.00 C ATOM 246 CG2 VAL A 18 1.225 9.322 -0.429 1.00 0.00 C ATOM 0 H VAL A 18 -0.502 7.654 0.080 1.00 0.00 H new ATOM 0 HA VAL A 18 0.601 8.995 2.240 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.827 10.119 -0.243 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.830 11.978 -0.062 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.169 11.876 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.493 11.240 1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.477 9.928 -1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.100 9.227 0.213 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.907 8.332 -0.757 1.00 0.00 H new ATOM 256 N GLY A 19 -2.557 9.422 2.284 1.00 0.00 N ATOM 257 CA GLY A 19 -3.685 9.968 3.081 1.00 0.00 C ATOM 258 C GLY A 19 -4.295 8.889 3.987 1.00 0.00 C ATOM 259 O GLY A 19 -5.493 8.867 4.193 1.00 0.00 O ATOM 0 H GLY A 19 -2.835 8.758 1.561 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.335 10.802 3.689 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.451 10.361 2.412 1.00 0.00 H new ATOM 263 N GLY A 20 -3.434 8.032 4.492 1.00 0.00 N ATOM 264 CA GLY A 20 -3.808 6.906 5.403 1.00 0.00 C ATOM 265 C GLY A 20 -5.094 6.247 4.924 1.00 0.00 C ATOM 266 O GLY A 20 -6.103 6.241 5.601 1.00 0.00 O ATOM 0 H GLY A 20 -2.434 8.075 4.295 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.004 6.171 5.434 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.938 7.279 6.419 1.00 0.00 H new ATOM 270 N THR A 21 -4.968 5.714 3.737 1.00 0.00 N ATOM 271 CA THR A 21 -6.121 5.021 3.080 1.00 0.00 C ATOM 272 C THR A 21 -6.081 3.482 3.005 1.00 0.00 C ATOM 273 O THR A 21 -6.975 2.872 3.558 1.00 0.00 O ATOM 274 CB THR A 21 -6.253 5.608 1.651 1.00 0.00 C ATOM 275 OG1 THR A 21 -6.438 7.003 1.855 1.00 0.00 O ATOM 276 CG2 THR A 21 -7.562 5.157 0.971 1.00 0.00 C ATOM 0 H THR A 21 -4.109 5.728 3.188 1.00 0.00 H new ATOM 0 HA THR A 21 -6.981 5.211 3.723 1.00 0.00 H new ATOM 0 HB THR A 21 -5.394 5.310 1.051 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.529 7.451 0.988 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.620 5.588 -0.029 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.579 4.070 0.899 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.414 5.495 1.561 1.00 0.00 H new ATOM 284 N CYS A 22 -5.086 2.919 2.346 1.00 0.00 N ATOM 285 CA CYS A 22 -4.916 1.421 2.175 1.00 0.00 C ATOM 286 C CYS A 22 -5.950 0.554 2.933 1.00 0.00 C ATOM 287 O CYS A 22 -6.839 0.007 2.310 1.00 0.00 O ATOM 288 CB CYS A 22 -3.485 0.985 2.625 1.00 0.00 C ATOM 289 SG CYS A 22 -2.832 -0.379 1.631 1.00 0.00 S ATOM 0 H CYS A 22 -4.348 3.461 1.897 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.078 1.244 1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.810 1.838 2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.512 0.686 3.673 1.00 0.00 H new ATOM 294 N ASN A 23 -5.787 0.480 4.236 1.00 0.00 N ATOM 295 CA ASN A 23 -6.657 -0.286 5.188 1.00 0.00 C ATOM 296 C ASN A 23 -7.466 -1.395 4.511 1.00 0.00 C ATOM 297 O ASN A 23 -8.682 -1.448 4.560 1.00 0.00 O ATOM 298 CB ASN A 23 -7.588 0.744 5.880 1.00 0.00 C ATOM 299 CG ASN A 23 -8.464 0.056 6.937 1.00 0.00 C ATOM 300 OD1 ASN A 23 -7.981 -0.469 7.921 1.00 0.00 O ATOM 301 ND2 ASN A 23 -9.758 0.034 6.765 1.00 0.00 N ATOM 0 H ASN A 23 -5.022 0.961 4.710 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.027 -0.803 5.912 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.990 1.526 6.348 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.220 1.229 5.136 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.356 -0.422 7.454 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.171 0.473 5.942 1.00 0.00 H new ATOM 308 N THR A 24 -6.708 -2.253 3.889 1.00 0.00 N ATOM 309 CA THR A 24 -7.309 -3.417 3.160 1.00 0.00 C ATOM 310 C THR A 24 -6.725 -4.747 3.697 1.00 0.00 C ATOM 311 O THR A 24 -5.564 -4.787 4.056 1.00 0.00 O ATOM 312 CB THR A 24 -7.014 -3.224 1.643 1.00 0.00 C ATOM 313 OG1 THR A 24 -7.545 -4.375 0.998 1.00 0.00 O ATOM 314 CG2 THR A 24 -5.506 -3.241 1.325 1.00 0.00 C ATOM 0 H THR A 24 -5.690 -2.202 3.851 1.00 0.00 H new ATOM 0 HA THR A 24 -8.387 -3.463 3.317 1.00 0.00 H new ATOM 0 HB THR A 24 -7.434 -2.270 1.325 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.390 -4.310 0.033 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.358 -3.102 0.254 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.011 -2.435 1.867 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.081 -4.198 1.629 1.00 0.00 H new ATOM 322 N PRO A 25 -7.518 -5.801 3.741 1.00 0.00 N ATOM 323 CA PRO A 25 -7.056 -7.147 4.189 1.00 0.00 C ATOM 324 C PRO A 25 -5.870 -7.641 3.348 1.00 0.00 C ATOM 325 O PRO A 25 -6.038 -8.085 2.228 1.00 0.00 O ATOM 326 CB PRO A 25 -8.313 -8.028 4.080 1.00 0.00 C ATOM 327 CG PRO A 25 -9.140 -7.316 2.986 1.00 0.00 C ATOM 328 CD PRO A 25 -8.958 -5.836 3.349 1.00 0.00 C ATOM 0 HA PRO A 25 -6.664 -7.156 5.206 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -8.066 -9.051 3.798 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -8.853 -8.080 5.025 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.768 -7.538 1.986 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.188 -7.615 3.010 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.170 -5.178 2.506 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.613 -5.530 4.165 1.00 0.00 H new ATOM 336 N GLY A 26 -4.707 -7.533 3.939 1.00 0.00 N ATOM 337 CA GLY A 26 -3.445 -7.955 3.283 1.00 0.00 C ATOM 338 C GLY A 26 -2.439 -6.806 3.338 1.00 0.00 C ATOM 339 O GLY A 26 -1.303 -7.005 3.723 1.00 0.00 O ATOM 0 H GLY A 26 -4.583 -7.157 4.879 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.038 -8.834 3.783 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.636 -8.237 2.248 1.00 0.00 H new ATOM 343 N CYS A 27 -2.896 -5.637 2.955 1.00 0.00 N ATOM 344 CA CYS A 27 -2.020 -4.431 2.957 1.00 0.00 C ATOM 345 C CYS A 27 -2.456 -3.413 4.018 1.00 0.00 C ATOM 346 O CYS A 27 -3.602 -3.029 4.148 1.00 0.00 O ATOM 347 CB CYS A 27 -2.063 -3.845 1.548 1.00 0.00 C ATOM 348 SG CYS A 27 -1.374 -4.906 0.253 1.00 0.00 S ATOM 0 H CYS A 27 -3.851 -5.470 2.638 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.998 -4.702 3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.099 -3.618 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.521 -2.899 1.548 1.00 0.00 H new ATOM 353 N THR A 28 -1.437 -3.018 4.726 1.00 0.00 N ATOM 354 CA THR A 28 -1.482 -2.045 5.846 1.00 0.00 C ATOM 355 C THR A 28 -0.836 -0.783 5.330 1.00 0.00 C ATOM 356 O THR A 28 -0.240 -0.799 4.275 1.00 0.00 O ATOM 357 CB THR A 28 -0.684 -2.626 7.011 1.00 0.00 C ATOM 358 OG1 THR A 28 -1.446 -3.687 7.572 1.00 0.00 O ATOM 359 CG2 THR A 28 -0.345 -1.632 8.134 1.00 0.00 C ATOM 0 H THR A 28 -0.494 -3.366 4.551 1.00 0.00 H new ATOM 0 HA THR A 28 -2.495 -1.839 6.191 1.00 0.00 H new ATOM 0 HB THR A 28 0.272 -2.946 6.598 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.955 -4.081 8.323 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.222 -2.142 8.913 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.250 -0.814 7.728 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.267 -1.234 8.558 1.00 0.00 H new ATOM 367 N CYS A 29 -0.954 0.269 6.088 1.00 0.00 N ATOM 368 CA CYS A 29 -0.347 1.542 5.652 1.00 0.00 C ATOM 369 C CYS A 29 0.799 2.025 6.535 1.00 0.00 C ATOM 370 O CYS A 29 0.774 1.985 7.750 1.00 0.00 O ATOM 371 CB CYS A 29 -1.430 2.617 5.618 1.00 0.00 C ATOM 372 SG CYS A 29 -0.922 4.234 4.982 1.00 0.00 S ATOM 0 H CYS A 29 -1.442 0.297 6.983 1.00 0.00 H new ATOM 0 HA CYS A 29 0.080 1.358 4.666 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.257 2.252 5.009 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.814 2.751 6.629 1.00 0.00 H new TER 377 CYS A 29