USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 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= -0.0227 (180deg=-0.0227) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -162:sc= -2.78! USER MOD Single : A 8 ASN :FLIP amide:sc= 0.941 F(o=-0.34,f=0.94) 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= -0.0884 K(o=-0.088,f=-1.2) USER MOD Single : A 24 THR OG1 : rot 60:sc= 0.249 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.108 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.658 2.307 6.169 1.00 0.00 N ATOM 2 CA SER A 1 2.914 2.893 6.724 1.00 0.00 C ATOM 3 C SER A 1 2.536 4.194 6.022 1.00 0.00 C ATOM 4 O SER A 1 2.541 4.165 4.811 1.00 0.00 O ATOM 5 CB SER A 1 4.148 2.212 6.090 1.00 0.00 C ATOM 6 OG SER A 1 5.254 2.782 6.774 1.00 0.00 O ATOM 0 H3 SER A 1 1.572 1.317 6.475 1.00 0.00 H new ATOM 0 HA SER A 1 3.162 2.876 7.785 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.115 1.130 6.219 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.201 2.404 5.018 1.00 0.00 H new ATOM 0 HG SER A 1 6.086 2.397 6.428 1.00 0.00 H new ATOM 12 N TRP A 2 2.230 5.257 6.727 1.00 0.00 N ATOM 13 CA TRP A 2 1.820 6.555 6.089 1.00 0.00 C ATOM 14 C TRP A 2 1.708 6.559 4.530 1.00 0.00 C ATOM 15 O TRP A 2 0.584 6.585 4.085 1.00 0.00 O ATOM 16 CB TRP A 2 2.797 7.720 6.579 1.00 0.00 C ATOM 17 CG TRP A 2 2.779 8.813 5.496 1.00 0.00 C ATOM 18 CD1 TRP A 2 1.651 9.355 4.955 1.00 0.00 C ATOM 19 CD2 TRP A 2 3.853 9.325 4.876 1.00 0.00 C ATOM 20 NE1 TRP A 2 2.117 10.161 4.032 1.00 0.00 N ATOM 21 CE2 TRP A 2 3.436 10.214 3.902 1.00 0.00 C ATOM 22 CE3 TRP A 2 5.210 9.082 5.066 1.00 0.00 C ATOM 23 CZ2 TRP A 2 4.382 10.847 3.115 1.00 0.00 C ATOM 24 CZ3 TRP A 2 6.150 9.726 4.279 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.737 10.613 3.296 1.00 0.00 C ATOM 0 H TRP A 2 2.247 5.282 7.747 1.00 0.00 H new ATOM 0 HA TRP A 2 0.796 6.721 6.424 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.467 8.122 7.537 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.808 7.339 6.725 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.622 9.166 5.222 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.497 10.719 3.444 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.531 8.389 5.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.060 11.535 2.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.203 9.538 4.430 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.464 11.117 2.677 1.00 0.00 H new ATOM 36 N PRO A 3 2.753 6.528 3.722 1.00 0.00 N ATOM 37 CA PRO A 3 2.615 6.774 2.270 1.00 0.00 C ATOM 38 C PRO A 3 2.537 5.508 1.410 1.00 0.00 C ATOM 39 O PRO A 3 2.423 5.619 0.209 1.00 0.00 O ATOM 40 CB PRO A 3 3.822 7.609 1.959 1.00 0.00 C ATOM 41 CG PRO A 3 4.929 6.942 2.826 1.00 0.00 C ATOM 42 CD PRO A 3 4.187 6.299 4.046 1.00 0.00 C ATOM 0 HA PRO A 3 1.669 7.261 2.032 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.069 7.585 0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.672 8.655 2.228 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.470 6.187 2.256 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.662 7.677 3.158 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.415 5.237 4.143 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.469 6.773 4.986 1.00 0.00 H new ATOM 50 N VAL A 4 2.605 4.357 2.024 1.00 0.00 N ATOM 51 CA VAL A 4 2.545 3.078 1.249 1.00 0.00 C ATOM 52 C VAL A 4 1.750 1.953 1.929 1.00 0.00 C ATOM 53 O VAL A 4 1.573 1.955 3.132 1.00 0.00 O ATOM 54 CB VAL A 4 3.988 2.560 1.002 1.00 0.00 C ATOM 55 CG1 VAL A 4 4.059 1.750 -0.314 1.00 0.00 C ATOM 56 CG2 VAL A 4 5.032 3.697 1.039 1.00 0.00 C ATOM 0 H VAL A 4 2.700 4.245 3.033 1.00 0.00 H new ATOM 0 HA VAL A 4 2.023 3.322 0.324 1.00 0.00 H new ATOM 0 HB VAL A 4 4.243 1.889 1.822 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.078 1.396 -0.469 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.384 0.897 -0.253 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.765 2.386 -1.149 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.025 3.285 0.861 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.799 4.430 0.266 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.009 4.180 2.016 1.00 0.00 H new ATOM 66 N CYS A 5 1.315 1.032 1.100 1.00 0.00 N ATOM 67 CA CYS A 5 0.534 -0.157 1.571 1.00 0.00 C ATOM 68 C CYS A 5 1.612 -1.264 1.724 1.00 0.00 C ATOM 69 O CYS A 5 2.307 -1.620 0.784 1.00 0.00 O ATOM 70 CB CYS A 5 -0.494 -0.544 0.508 1.00 0.00 C ATOM 71 SG CYS A 5 -1.971 0.460 0.213 1.00 0.00 S ATOM 0 H CYS A 5 1.473 1.056 0.093 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.017 0.018 2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.040 -0.609 -0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.837 -1.550 0.750 1.00 0.00 H new ATOM 76 N THR A 6 1.693 -1.784 2.924 1.00 0.00 N ATOM 77 CA THR A 6 2.692 -2.846 3.252 1.00 0.00 C ATOM 78 C THR A 6 2.118 -4.103 3.896 1.00 0.00 C ATOM 79 O THR A 6 0.999 -4.108 4.353 1.00 0.00 O ATOM 80 CB THR A 6 3.758 -2.168 4.172 1.00 0.00 C ATOM 81 OG1 THR A 6 4.459 -3.194 4.848 1.00 0.00 O ATOM 82 CG2 THR A 6 3.107 -1.327 5.296 1.00 0.00 C ATOM 0 H THR A 6 1.096 -1.511 3.705 1.00 0.00 H new ATOM 0 HA THR A 6 3.118 -3.222 2.322 1.00 0.00 H new ATOM 0 HB THR A 6 4.382 -1.536 3.540 1.00 0.00 H new ATOM 0 HG1 THR A 6 4.922 -2.817 5.625 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.886 -0.875 5.910 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.492 -0.543 4.854 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.483 -1.970 5.917 1.00 0.00 H new ATOM 90 N ARG A 7 2.949 -5.113 3.899 1.00 0.00 N ATOM 91 CA ARG A 7 2.615 -6.442 4.471 1.00 0.00 C ATOM 92 C ARG A 7 3.581 -6.635 5.648 1.00 0.00 C ATOM 93 O ARG A 7 4.686 -7.113 5.487 1.00 0.00 O ATOM 94 CB ARG A 7 2.826 -7.528 3.377 1.00 0.00 C ATOM 95 CG ARG A 7 2.334 -8.922 3.859 1.00 0.00 C ATOM 96 CD ARG A 7 0.803 -8.903 4.042 1.00 0.00 C ATOM 97 NE ARG A 7 0.341 -10.270 4.451 1.00 0.00 N ATOM 98 CZ ARG A 7 -0.259 -10.498 5.597 1.00 0.00 C ATOM 99 NH1 ARG A 7 -0.706 -9.519 6.338 1.00 0.00 N ATOM 100 NH2 ARG A 7 -0.399 -11.739 5.974 1.00 0.00 N ATOM 0 H ARG A 7 3.890 -5.061 3.508 1.00 0.00 H new ATOM 0 HA ARG A 7 1.581 -6.516 4.807 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.289 -7.244 2.472 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.883 -7.584 3.116 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.613 -9.687 3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.818 -9.183 4.800 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.524 -8.170 4.799 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.317 -8.604 3.113 1.00 0.00 H new ATOM 0 HE ARG A 7 0.499 -11.052 3.815 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.592 -8.553 6.030 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.169 -9.721 7.224 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.048 -12.494 5.385 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.860 -11.955 6.858 1.00 0.00 H new ATOM 114 N ASN A 8 3.118 -6.232 6.805 1.00 0.00 N ATOM 115 CA ASN A 8 3.911 -6.337 8.074 1.00 0.00 C ATOM 116 C ASN A 8 5.327 -5.733 7.909 1.00 0.00 C ATOM 117 O ASN A 8 6.318 -6.273 8.362 1.00 0.00 O ATOM 118 CB ASN A 8 3.962 -7.836 8.451 1.00 0.00 C ATOM 119 CG ASN A 8 4.352 -8.064 9.923 1.00 0.00 C ATOM 120 OD1 ASN A 8 3.557 -8.772 10.677 1.00 0.00 O flip ATOM 121 ND2 ASN A 8 5.372 -7.612 10.404 1.00 0.00 N flip ATOM 0 H ASN A 8 2.193 -5.821 6.928 1.00 0.00 H new ATOM 0 HA ASN A 8 3.439 -5.764 8.872 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.988 -8.287 8.263 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.679 -8.345 7.806 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.005 -7.056 9.828 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.596 -7.788 11.383 1.00 0.00 H new ATOM 128 N GLY A 9 5.362 -4.608 7.241 1.00 0.00 N ATOM 129 CA GLY A 9 6.643 -3.879 6.990 1.00 0.00 C ATOM 130 C GLY A 9 7.258 -4.092 5.602 1.00 0.00 C ATOM 131 O GLY A 9 8.405 -3.747 5.394 1.00 0.00 O ATOM 0 H GLY A 9 4.537 -4.154 6.850 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.469 -2.812 7.132 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.370 -4.186 7.742 1.00 0.00 H new ATOM 135 N LEU A 10 6.496 -4.648 4.696 1.00 0.00 N ATOM 136 CA LEU A 10 6.966 -4.908 3.322 1.00 0.00 C ATOM 137 C LEU A 10 6.000 -4.162 2.366 1.00 0.00 C ATOM 138 O LEU A 10 4.997 -4.730 1.990 1.00 0.00 O ATOM 139 CB LEU A 10 6.953 -6.448 3.183 1.00 0.00 C ATOM 140 CG LEU A 10 7.039 -6.892 1.734 1.00 0.00 C ATOM 141 CD1 LEU A 10 8.273 -6.288 1.024 1.00 0.00 C ATOM 142 CD2 LEU A 10 7.105 -8.432 1.673 1.00 0.00 C ATOM 0 H LEU A 10 5.534 -4.939 4.869 1.00 0.00 H new ATOM 0 HA LEU A 10 7.968 -4.551 3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.790 -6.869 3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.041 -6.844 3.629 1.00 0.00 H new ATOM 0 HG LEU A 10 6.149 -6.534 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.300 -6.629 -0.011 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.209 -5.200 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.180 -6.609 1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.167 -8.753 0.633 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.986 -8.780 2.213 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.209 -8.853 2.130 1.00 0.00 H new ATOM 154 N PRO A 11 6.285 -2.925 1.998 1.00 0.00 N ATOM 155 CA PRO A 11 5.511 -2.201 0.939 1.00 0.00 C ATOM 156 C PRO A 11 5.465 -3.077 -0.316 1.00 0.00 C ATOM 157 O PRO A 11 6.365 -3.037 -1.134 1.00 0.00 O ATOM 158 CB PRO A 11 6.261 -0.862 0.787 1.00 0.00 C ATOM 159 CG PRO A 11 7.677 -1.164 1.332 1.00 0.00 C ATOM 160 CD PRO A 11 7.395 -2.083 2.532 1.00 0.00 C ATOM 0 HA PRO A 11 4.464 -2.000 1.166 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.294 -0.539 -0.253 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.776 -0.066 1.353 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.301 -1.655 0.585 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.196 -0.254 1.633 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.266 -2.677 2.809 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.097 -1.523 3.418 1.00 0.00 H new ATOM 168 N VAL A 12 4.402 -3.846 -0.410 1.00 0.00 N ATOM 169 CA VAL A 12 4.243 -4.765 -1.586 1.00 0.00 C ATOM 170 C VAL A 12 2.801 -4.859 -2.096 1.00 0.00 C ATOM 171 O VAL A 12 2.355 -5.909 -2.519 1.00 0.00 O ATOM 172 CB VAL A 12 4.793 -6.177 -1.164 1.00 0.00 C ATOM 173 CG1 VAL A 12 3.838 -6.926 -0.182 1.00 0.00 C ATOM 174 CG2 VAL A 12 5.098 -7.053 -2.407 1.00 0.00 C ATOM 0 H VAL A 12 3.643 -3.877 0.271 1.00 0.00 H new ATOM 0 HA VAL A 12 4.809 -4.360 -2.425 1.00 0.00 H new ATOM 0 HB VAL A 12 5.725 -5.998 -0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.267 -7.894 0.076 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.710 -6.333 0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.869 -7.074 -0.659 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.477 -8.023 -2.085 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.185 -7.194 -2.986 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.847 -6.559 -3.026 1.00 0.00 H new ATOM 184 N CYS A 13 2.098 -3.762 -2.062 1.00 0.00 N ATOM 185 CA CYS A 13 0.684 -3.800 -2.553 1.00 0.00 C ATOM 186 C CYS A 13 0.661 -3.183 -3.953 1.00 0.00 C ATOM 187 O CYS A 13 -0.232 -3.449 -4.737 1.00 0.00 O ATOM 188 CB CYS A 13 -0.199 -3.011 -1.594 1.00 0.00 C ATOM 189 SG CYS A 13 -1.806 -3.747 -1.191 1.00 0.00 S ATOM 0 H CYS A 13 2.427 -2.858 -1.724 1.00 0.00 H new ATOM 0 HA CYS A 13 0.306 -4.821 -2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.352 -2.863 -0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.373 -2.024 -2.023 1.00 0.00 H new ATOM 194 N GLY A 14 1.656 -2.367 -4.209 1.00 0.00 N ATOM 195 CA GLY A 14 1.775 -1.688 -5.523 1.00 0.00 C ATOM 196 C GLY A 14 1.077 -0.331 -5.443 1.00 0.00 C ATOM 197 O GLY A 14 1.125 0.440 -6.381 1.00 0.00 O ATOM 0 H GLY A 14 2.399 -2.144 -3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.825 -1.557 -5.786 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.324 -2.299 -6.305 1.00 0.00 H new ATOM 201 N GLU A 15 0.449 -0.090 -4.314 1.00 0.00 N ATOM 202 CA GLU A 15 -0.282 1.181 -4.085 1.00 0.00 C ATOM 203 C GLU A 15 0.280 1.961 -2.894 1.00 0.00 C ATOM 204 O GLU A 15 1.062 1.462 -2.103 1.00 0.00 O ATOM 205 CB GLU A 15 -1.763 0.817 -3.866 1.00 0.00 C ATOM 206 CG GLU A 15 -2.655 2.074 -3.778 1.00 0.00 C ATOM 207 CD GLU A 15 -4.136 1.660 -3.744 1.00 0.00 C ATOM 208 OE1 GLU A 15 -4.520 1.083 -2.738 1.00 0.00 O ATOM 209 OE2 GLU A 15 -4.799 1.942 -4.730 1.00 0.00 O ATOM 0 H GLU A 15 0.417 -0.741 -3.530 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.168 1.838 -4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.107 0.184 -4.684 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.863 0.236 -2.949 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.407 2.645 -2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.469 2.724 -4.633 1.00 0.00 H new ATOM 216 N THR A 16 -0.171 3.185 -2.827 1.00 0.00 N ATOM 217 CA THR A 16 0.255 4.114 -1.740 1.00 0.00 C ATOM 218 C THR A 16 -0.928 4.611 -0.901 1.00 0.00 C ATOM 219 O THR A 16 -2.065 4.489 -1.315 1.00 0.00 O ATOM 220 CB THR A 16 0.992 5.302 -2.380 1.00 0.00 C ATOM 221 OG1 THR A 16 0.078 5.913 -3.282 1.00 0.00 O ATOM 222 CG2 THR A 16 2.172 4.833 -3.252 1.00 0.00 C ATOM 0 H THR A 16 -0.830 3.588 -3.493 1.00 0.00 H new ATOM 0 HA THR A 16 0.913 3.574 -1.059 1.00 0.00 H new ATOM 0 HB THR A 16 1.352 5.957 -1.587 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.508 6.681 -3.714 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.669 5.700 -3.688 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.881 4.279 -2.637 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.802 4.188 -4.049 1.00 0.00 H new ATOM 230 N CYS A 17 -0.622 5.159 0.252 1.00 0.00 N ATOM 231 CA CYS A 17 -1.701 5.676 1.159 1.00 0.00 C ATOM 232 C CYS A 17 -1.310 6.957 1.909 1.00 0.00 C ATOM 233 O CYS A 17 -1.611 7.093 3.077 1.00 0.00 O ATOM 234 CB CYS A 17 -2.044 4.517 2.124 1.00 0.00 C ATOM 235 SG CYS A 17 -0.659 3.702 2.957 1.00 0.00 S ATOM 0 H CYS A 17 0.328 5.271 0.605 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.569 5.975 0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.720 4.901 2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.594 3.761 1.563 1.00 0.00 H new ATOM 240 N VAL A 18 -0.662 7.852 1.208 1.00 0.00 N ATOM 241 CA VAL A 18 -0.188 9.168 1.750 1.00 0.00 C ATOM 242 C VAL A 18 -1.226 9.839 2.655 1.00 0.00 C ATOM 243 O VAL A 18 -0.905 10.359 3.706 1.00 0.00 O ATOM 244 CB VAL A 18 0.173 10.061 0.536 1.00 0.00 C ATOM 245 CG1 VAL A 18 0.706 11.413 1.016 1.00 0.00 C ATOM 246 CG2 VAL A 18 1.285 9.378 -0.300 1.00 0.00 C ATOM 0 H VAL A 18 -0.429 7.716 0.224 1.00 0.00 H new ATOM 0 HA VAL A 18 0.684 9.011 2.385 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.725 10.205 -0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.956 12.032 0.154 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.056 11.913 1.613 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.598 11.258 1.623 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.537 10.008 -1.153 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.170 9.235 0.320 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.931 8.410 -0.655 1.00 0.00 H new ATOM 256 N GLY A 19 -2.447 9.796 2.194 1.00 0.00 N ATOM 257 CA GLY A 19 -3.586 10.402 2.951 1.00 0.00 C ATOM 258 C GLY A 19 -3.724 9.781 4.350 1.00 0.00 C ATOM 259 O GLY A 19 -4.051 10.446 5.315 1.00 0.00 O ATOM 0 H GLY A 19 -2.710 9.360 1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.433 11.477 3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.512 10.258 2.395 1.00 0.00 H new ATOM 263 N GLY A 20 -3.454 8.504 4.375 1.00 0.00 N ATOM 264 CA GLY A 20 -3.516 7.657 5.598 1.00 0.00 C ATOM 265 C GLY A 20 -4.634 6.619 5.448 1.00 0.00 C ATOM 266 O GLY A 20 -5.433 6.444 6.348 1.00 0.00 O ATOM 0 H GLY A 20 -3.176 7.985 3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.560 7.157 5.755 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.698 8.279 6.474 1.00 0.00 H new ATOM 270 N THR A 21 -4.651 5.967 4.310 1.00 0.00 N ATOM 271 CA THR A 21 -5.676 4.921 4.000 1.00 0.00 C ATOM 272 C THR A 21 -5.022 3.612 3.479 1.00 0.00 C ATOM 273 O THR A 21 -3.989 3.235 3.990 1.00 0.00 O ATOM 274 CB THR A 21 -6.644 5.558 2.971 1.00 0.00 C ATOM 275 OG1 THR A 21 -5.821 5.996 1.896 1.00 0.00 O ATOM 276 CG2 THR A 21 -7.308 6.835 3.550 1.00 0.00 C ATOM 0 H THR A 21 -3.976 6.122 3.561 1.00 0.00 H new ATOM 0 HA THR A 21 -6.220 4.619 4.895 1.00 0.00 H new ATOM 0 HB THR A 21 -7.416 4.841 2.690 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.379 6.410 1.205 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.982 7.263 2.808 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.871 6.577 4.447 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.537 7.563 3.802 1.00 0.00 H new ATOM 284 N CYS A 22 -5.659 2.988 2.507 1.00 0.00 N ATOM 285 CA CYS A 22 -5.286 1.714 1.793 1.00 0.00 C ATOM 286 C CYS A 22 -6.450 0.715 1.950 1.00 0.00 C ATOM 287 O CYS A 22 -7.069 0.342 0.971 1.00 0.00 O ATOM 288 CB CYS A 22 -4.024 1.038 2.370 1.00 0.00 C ATOM 289 SG CYS A 22 -3.404 -0.350 1.387 1.00 0.00 S ATOM 0 H CYS A 22 -6.532 3.367 2.141 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.084 1.977 0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.235 1.785 2.460 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.244 0.684 3.377 1.00 0.00 H new ATOM 294 N ASN A 23 -6.699 0.326 3.180 1.00 0.00 N ATOM 295 CA ASN A 23 -7.787 -0.636 3.556 1.00 0.00 C ATOM 296 C ASN A 23 -7.980 -1.768 2.545 1.00 0.00 C ATOM 297 O ASN A 23 -9.045 -1.974 1.995 1.00 0.00 O ATOM 298 CB ASN A 23 -9.114 0.148 3.713 1.00 0.00 C ATOM 299 CG ASN A 23 -9.010 1.171 4.852 1.00 0.00 C ATOM 300 OD1 ASN A 23 -8.210 2.086 4.825 1.00 0.00 O ATOM 301 ND2 ASN A 23 -9.810 1.042 5.876 1.00 0.00 N ATOM 0 H ASN A 23 -6.161 0.656 3.981 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.489 -1.107 4.493 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.353 0.659 2.780 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.930 -0.546 3.915 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.762 1.707 6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.483 0.276 5.904 1.00 0.00 H new ATOM 308 N THR A 24 -6.897 -2.469 2.347 1.00 0.00 N ATOM 309 CA THR A 24 -6.901 -3.624 1.391 1.00 0.00 C ATOM 310 C THR A 24 -6.588 -4.924 2.164 1.00 0.00 C ATOM 311 O THR A 24 -5.709 -4.922 3.004 1.00 0.00 O ATOM 312 CB THR A 24 -5.838 -3.363 0.297 1.00 0.00 C ATOM 313 OG1 THR A 24 -6.377 -2.270 -0.435 1.00 0.00 O ATOM 314 CG2 THR A 24 -5.720 -4.521 -0.725 1.00 0.00 C ATOM 0 H THR A 24 -6.003 -2.294 2.806 1.00 0.00 H new ATOM 0 HA THR A 24 -7.878 -3.731 0.919 1.00 0.00 H new ATOM 0 HB THR A 24 -4.861 -3.218 0.759 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.495 -1.502 0.163 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.958 -4.277 -1.465 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.440 -5.438 -0.206 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.678 -4.665 -1.224 1.00 0.00 H new ATOM 322 N PRO A 25 -7.304 -5.993 1.870 1.00 0.00 N ATOM 323 CA PRO A 25 -7.186 -7.297 2.586 1.00 0.00 C ATOM 324 C PRO A 25 -5.768 -7.885 2.514 1.00 0.00 C ATOM 325 O PRO A 25 -5.451 -8.602 1.583 1.00 0.00 O ATOM 326 CB PRO A 25 -8.254 -8.180 1.924 1.00 0.00 C ATOM 327 CG PRO A 25 -8.338 -7.595 0.501 1.00 0.00 C ATOM 328 CD PRO A 25 -8.319 -6.090 0.777 1.00 0.00 C ATOM 0 HA PRO A 25 -7.352 -7.203 3.659 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -7.963 -9.230 1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -9.210 -8.119 2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -7.498 -7.907 -0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -9.247 -7.904 -0.015 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.028 -5.516 -0.103 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.295 -5.719 1.091 1.00 0.00 H new ATOM 336 N GLY A 26 -4.965 -7.559 3.495 1.00 0.00 N ATOM 337 CA GLY A 26 -3.565 -8.059 3.543 1.00 0.00 C ATOM 338 C GLY A 26 -2.575 -6.914 3.727 1.00 0.00 C ATOM 339 O GLY A 26 -1.599 -7.060 4.437 1.00 0.00 O ATOM 0 H GLY A 26 -5.229 -6.957 4.275 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.458 -8.770 4.362 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.336 -8.596 2.622 1.00 0.00 H new ATOM 343 N CYS A 27 -2.859 -5.804 3.087 1.00 0.00 N ATOM 344 CA CYS A 27 -1.961 -4.626 3.190 1.00 0.00 C ATOM 345 C CYS A 27 -2.525 -3.609 4.187 1.00 0.00 C ATOM 346 O CYS A 27 -3.709 -3.332 4.225 1.00 0.00 O ATOM 347 CB CYS A 27 -1.831 -3.959 1.822 1.00 0.00 C ATOM 348 SG CYS A 27 -1.416 -4.964 0.375 1.00 0.00 S ATOM 0 H CYS A 27 -3.680 -5.670 2.497 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.984 -4.964 3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.776 -3.459 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.071 -3.182 1.909 1.00 0.00 H new ATOM 353 N THR A 28 -1.607 -3.092 4.956 1.00 0.00 N ATOM 354 CA THR A 28 -1.891 -2.076 6.010 1.00 0.00 C ATOM 355 C THR A 28 -1.126 -0.850 5.571 1.00 0.00 C ATOM 356 O THR A 28 -0.470 -0.894 4.553 1.00 0.00 O ATOM 357 CB THR A 28 -1.375 -2.588 7.364 1.00 0.00 C ATOM 358 OG1 THR A 28 -1.783 -1.629 8.331 1.00 0.00 O ATOM 359 CG2 THR A 28 0.163 -2.627 7.474 1.00 0.00 C ATOM 0 H THR A 28 -0.621 -3.347 4.892 1.00 0.00 H new ATOM 0 HA THR A 28 -2.954 -1.867 6.130 1.00 0.00 H new ATOM 0 HB THR A 28 -1.760 -3.599 7.497 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.479 -1.910 9.219 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.448 -2.999 8.458 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.566 -3.287 6.706 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.563 -1.623 7.336 1.00 0.00 H new ATOM 367 N CYS A 29 -1.200 0.203 6.333 1.00 0.00 N ATOM 368 CA CYS A 29 -0.456 1.416 5.912 1.00 0.00 C ATOM 369 C CYS A 29 0.617 1.939 6.860 1.00 0.00 C ATOM 370 O CYS A 29 0.492 1.994 8.068 1.00 0.00 O ATOM 371 CB CYS A 29 -1.472 2.519 5.655 1.00 0.00 C ATOM 372 SG CYS A 29 -0.850 4.064 4.937 1.00 0.00 S ATOM 0 H CYS A 29 -1.727 0.276 7.203 1.00 0.00 H new ATOM 0 HA CYS A 29 0.103 1.115 5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.241 2.123 4.991 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.959 2.757 6.601 1.00 0.00 H new