USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 hydrogens (19 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 6 DAR H2 : A 6 DAR N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 20 DSG H2 : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD NoAdj-H: A 20 DSG H : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 144:sc= 0.321 (180deg=0.0539) USER MOD Single : A 2 GLN : amide:sc= -0.2 K(o=-0.2,f=-0.86) USER MOD Single : A 3 THR OG1 : rot 114:sc= 0.93 USER MOD Single : A 8 SER OG : rot 95:sc= 1.24 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.074 (180deg=-0.528) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.721 9.519 2.286 1.00 0.00 N ATOM 2 CA CYS A 1 -4.871 8.355 2.419 1.00 0.00 C ATOM 3 C CYS A 1 -5.605 7.152 1.857 1.00 0.00 C ATOM 4 O CYS A 1 -6.828 7.204 1.677 1.00 0.00 O ATOM 5 CB CYS A 1 -4.501 8.146 3.886 1.00 0.00 C ATOM 6 SG CYS A 1 -3.615 9.562 4.628 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.588 10.142 3.108 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.471 10.034 1.418 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.715 9.219 2.236 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.945 8.495 1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.410 7.957 4.458 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.880 7.255 3.972 1.00 0.00 H new ATOM 13 N GLN A 2 -4.888 6.097 1.529 1.00 0.00 N ATOM 14 CA GLN A 2 -5.517 4.901 0.996 1.00 0.00 C ATOM 15 C GLN A 2 -5.156 3.692 1.820 1.00 0.00 C ATOM 16 O GLN A 2 -4.135 3.683 2.489 1.00 0.00 O ATOM 17 CB GLN A 2 -5.161 4.677 -0.483 1.00 0.00 C ATOM 18 CG GLN A 2 -5.804 5.677 -1.433 1.00 0.00 C ATOM 19 CD GLN A 2 -7.321 5.581 -1.424 1.00 0.00 C ATOM 20 OE1 GLN A 2 -7.892 4.506 -1.189 1.00 0.00 O ATOM 21 NE2 GLN A 2 -7.986 6.675 -1.661 1.00 0.00 N ATOM 0 H GLN A 2 -3.874 6.041 1.621 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.595 5.050 1.053 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.078 4.728 -0.597 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.465 3.671 -0.771 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.504 6.687 -1.153 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.436 5.504 -2.444 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.487 7.544 -1.851 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -9.006 6.663 -1.657 1.00 0.00 H new ATOM 30 N THR A 3 -6.004 2.703 1.798 1.00 0.00 N ATOM 31 CA THR A 3 -5.763 1.477 2.506 1.00 0.00 C ATOM 32 C THR A 3 -5.667 0.341 1.486 1.00 0.00 C ATOM 33 O THR A 3 -6.451 0.291 0.525 1.00 0.00 O ATOM 34 CB THR A 3 -6.906 1.201 3.506 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.098 2.369 4.329 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.581 0.003 4.399 1.00 0.00 C ATOM 0 H THR A 3 -6.886 2.724 1.286 1.00 0.00 H new ATOM 0 HA THR A 3 -4.833 1.552 3.069 1.00 0.00 H new ATOM 0 HB THR A 3 -7.813 0.974 2.945 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.977 2.760 4.142 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.404 -0.167 5.093 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.438 -0.883 3.781 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.669 0.205 4.961 1.00 0.00 H new ATOM 44 N TRP A 4 -4.709 -0.525 1.663 1.00 0.00 N ATOM 45 CA TRP A 4 -4.483 -1.623 0.755 1.00 0.00 C ATOM 46 C TRP A 4 -4.575 -2.921 1.510 1.00 0.00 C ATOM 47 O TRP A 4 -3.946 -3.072 2.548 1.00 0.00 O ATOM 48 CB TRP A 4 -3.100 -1.497 0.119 1.00 0.00 C ATOM 49 CG TRP A 4 -2.891 -0.192 -0.565 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.235 0.894 -0.072 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.365 0.179 -1.857 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.270 1.915 -0.985 1.00 0.00 N ATOM 53 CE2 TRP A 4 -2.954 1.502 -2.086 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.092 -0.483 -2.844 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.246 2.177 -3.253 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.383 0.188 -4.009 1.00 0.00 C ATOM 57 CH2 TRP A 4 -3.959 1.507 -4.203 1.00 0.00 C ATOM 0 H TRP A 4 -4.056 -0.492 2.446 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.238 -1.602 -0.030 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.339 -1.623 0.889 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.962 -2.304 -0.600 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.758 0.944 0.896 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.851 2.836 -0.859 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.420 -1.501 -2.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.923 3.196 -3.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.946 -0.310 -4.784 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.203 2.007 -5.129 1.00 0.00 H new ATOM 68 N ARG A 5 -5.357 -3.836 1.011 1.00 0.00 N ATOM 69 CA ARG A 5 -5.539 -5.124 1.642 1.00 0.00 C ATOM 70 C ARG A 5 -5.344 -6.213 0.606 1.00 0.00 C ATOM 71 O ARG A 5 -5.918 -6.144 -0.490 1.00 0.00 O ATOM 72 CB ARG A 5 -6.931 -5.233 2.306 1.00 0.00 C ATOM 73 CG ARG A 5 -7.145 -4.254 3.463 1.00 0.00 C ATOM 74 CD ARG A 5 -8.535 -4.371 4.086 1.00 0.00 C ATOM 75 NE ARG A 5 -8.790 -5.694 4.700 1.00 0.00 N ATOM 76 CZ ARG A 5 -9.616 -5.913 5.747 1.00 0.00 C ATOM 77 NH1 ARG A 5 -10.261 -4.900 6.310 1.00 0.00 N ATOM 78 NH2 ARG A 5 -9.789 -7.146 6.225 1.00 0.00 N ATOM 0 H ARG A 5 -5.891 -3.714 0.151 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.799 -5.241 2.434 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.698 -5.060 1.551 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.069 -6.250 2.673 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.392 -4.434 4.230 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.997 -3.236 3.104 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.652 -3.597 4.845 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.287 -4.183 3.319 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.306 -6.500 4.303 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.134 -3.953 5.953 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.884 -5.068 7.100 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.296 -7.932 5.800 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.414 -7.303 7.016 1.00 0.00 H new HETATM 92 N DAR A 6 -4.518 -7.192 0.934 1.00 0.00 N HETATM 93 CA DAR A 6 -4.208 -8.273 0.010 1.00 0.00 C HETATM 94 CB DAR A 6 -3.436 -9.403 0.693 1.00 0.00 C HETATM 95 CG DAR A 6 -4.143 -10.141 1.801 1.00 0.00 C HETATM 96 CD DAR A 6 -3.217 -11.209 2.352 1.00 0.00 C HETATM 97 NE DAR A 6 -3.775 -11.926 3.490 1.00 0.00 N HETATM 98 CZ DAR A 6 -3.049 -12.387 4.525 1.00 0.00 C HETATM 99 NH1 DAR A 6 -3.654 -13.046 5.507 1.00 0.00 N HETATM 100 NH2 DAR A 6 -1.726 -12.177 4.576 1.00 0.00 N HETATM 101 C DAR A 6 -3.341 -7.749 -1.112 1.00 0.00 C HETATM 102 O DAR A 6 -3.723 -7.774 -2.280 1.00 0.00 O HETATM 0 HH22 DAR A 6 -1.184 -12.530 5.364 1.00 0.00 H new HETATM 0 HH21 DAR A 6 -1.262 -11.664 3.826 1.00 0.00 H new HETATM 0 HH12 DAR A 6 -3.111 -13.399 6.295 1.00 0.00 H new HETATM 0 HH11 DAR A 6 -4.662 -13.199 5.473 1.00 0.00 H new HETATM 0 HG3 DAR A 6 -4.431 -9.448 2.591 1.00 0.00 H new HETATM 0 HG2 DAR A 6 -5.060 -10.595 1.426 1.00 0.00 H new HETATM 0 HE DAR A 6 -4.782 -12.089 3.503 1.00 0.00 H new HETATM 0 HD3 DAR A 6 -2.985 -11.922 1.561 1.00 0.00 H new HETATM 0 HD2 DAR A 6 -2.276 -10.746 2.649 1.00 0.00 H new HETATM 0 HB3 DAR A 6 -3.151 -10.128 -0.069 1.00 0.00 H new HETATM 0 HB2 DAR A 6 -2.513 -8.987 1.098 1.00 0.00 H new HETATM 0 HA DAR A 6 -5.158 -8.658 -0.362 1.00 0.00 H new HETATM 0 H DAR A 6 -4.222 -7.253 1.908 1.00 0.00 H new ATOM 116 N VAL A 7 -2.179 -7.265 -0.735 1.00 0.00 N ATOM 117 CA VAL A 7 -1.189 -6.783 -1.661 1.00 0.00 C ATOM 118 C VAL A 7 0.119 -7.489 -1.381 1.00 0.00 C ATOM 119 O VAL A 7 0.365 -7.919 -0.249 1.00 0.00 O ATOM 120 CB VAL A 7 -0.986 -5.240 -1.566 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.228 -4.506 -2.013 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.623 -4.819 -0.151 1.00 0.00 C ATOM 0 H VAL A 7 -1.894 -7.196 0.242 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.538 -6.996 -2.672 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.161 -4.978 -2.229 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.062 -3.431 -1.938 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.453 -4.767 -3.047 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.067 -4.789 -1.377 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.488 -3.738 -0.116 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.423 -5.107 0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.303 -5.310 0.149 1.00 0.00 H new ATOM 132 N SER A 8 0.916 -7.651 -2.386 1.00 0.00 N ATOM 133 CA SER A 8 2.205 -8.296 -2.254 1.00 0.00 C ATOM 134 C SER A 8 3.218 -7.259 -1.716 1.00 0.00 C ATOM 135 O SER A 8 2.996 -6.064 -1.887 1.00 0.00 O ATOM 136 CB SER A 8 2.627 -8.783 -3.640 1.00 0.00 C ATOM 137 OG SER A 8 1.512 -9.362 -4.316 1.00 0.00 O ATOM 0 H SER A 8 0.700 -7.341 -3.334 1.00 0.00 H new ATOM 0 HA SER A 8 2.162 -9.140 -1.566 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.023 -7.950 -4.222 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.428 -9.517 -3.548 1.00 0.00 H new ATOM 0 HG SER A 8 1.087 -8.686 -4.885 1.00 0.00 H new ATOM 143 N PRO A 9 4.321 -7.685 -1.043 1.00 0.00 N ATOM 144 CA PRO A 9 5.352 -6.757 -0.505 1.00 0.00 C ATOM 145 C PRO A 9 5.862 -5.750 -1.559 1.00 0.00 C ATOM 146 O PRO A 9 6.006 -4.553 -1.272 1.00 0.00 O ATOM 147 CB PRO A 9 6.471 -7.698 -0.073 1.00 0.00 C ATOM 148 CG PRO A 9 5.763 -8.958 0.288 1.00 0.00 C ATOM 149 CD PRO A 9 4.638 -9.091 -0.700 1.00 0.00 C ATOM 0 HA PRO A 9 4.960 -6.134 0.299 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.189 -7.860 -0.877 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.026 -7.295 0.774 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.435 -9.814 0.233 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.384 -8.915 1.309 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.939 -9.662 -1.578 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.779 -9.603 -0.266 1.00 0.00 H new ATOM 157 N GLU A 10 6.084 -6.234 -2.784 1.00 0.00 N ATOM 158 CA GLU A 10 6.523 -5.383 -3.896 1.00 0.00 C ATOM 159 C GLU A 10 5.503 -4.294 -4.171 1.00 0.00 C ATOM 160 O GLU A 10 5.863 -3.125 -4.351 1.00 0.00 O ATOM 161 CB GLU A 10 6.770 -6.188 -5.184 1.00 0.00 C ATOM 162 CG GLU A 10 7.989 -7.107 -5.171 1.00 0.00 C ATOM 163 CD GLU A 10 7.918 -8.182 -4.133 1.00 0.00 C ATOM 164 OE1 GLU A 10 8.587 -8.060 -3.099 1.00 0.00 O ATOM 165 OE2 GLU A 10 7.184 -9.146 -4.315 1.00 0.00 O ATOM 0 H GLU A 10 5.966 -7.216 -3.033 1.00 0.00 H new ATOM 0 HA GLU A 10 7.469 -4.934 -3.592 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.886 -6.792 -5.387 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.875 -5.488 -6.013 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.096 -7.568 -6.153 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.883 -6.508 -5.001 1.00 0.00 H new ATOM 172 N GLU A 11 4.235 -4.682 -4.174 1.00 0.00 N ATOM 173 CA GLU A 11 3.137 -3.758 -4.397 1.00 0.00 C ATOM 174 C GLU A 11 3.032 -2.812 -3.224 1.00 0.00 C ATOM 175 O GLU A 11 2.835 -1.634 -3.398 1.00 0.00 O ATOM 176 CB GLU A 11 1.816 -4.502 -4.528 1.00 0.00 C ATOM 177 CG GLU A 11 1.774 -5.529 -5.627 1.00 0.00 C ATOM 178 CD GLU A 11 0.434 -6.200 -5.699 1.00 0.00 C ATOM 179 OE1 GLU A 11 -0.422 -5.752 -6.481 1.00 0.00 O ATOM 180 OE2 GLU A 11 0.198 -7.165 -4.945 1.00 0.00 O ATOM 0 H GLU A 11 3.941 -5.647 -4.022 1.00 0.00 H new ATOM 0 HA GLU A 11 3.335 -3.213 -5.320 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.598 -4.995 -3.581 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.022 -3.775 -4.699 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.995 -5.052 -6.582 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.548 -6.277 -5.458 1.00 0.00 H new ATOM 187 N CYS A 12 3.190 -3.360 -2.041 1.00 0.00 N ATOM 188 CA CYS A 12 3.102 -2.624 -0.793 1.00 0.00 C ATOM 189 C CYS A 12 4.078 -1.450 -0.796 1.00 0.00 C ATOM 190 O CYS A 12 3.676 -0.277 -0.589 1.00 0.00 O ATOM 191 CB CYS A 12 3.394 -3.566 0.379 1.00 0.00 C ATOM 192 SG CYS A 12 3.073 -2.857 2.013 1.00 0.00 S ATOM 0 H CYS A 12 3.388 -4.352 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 12 2.094 -2.224 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.791 -4.467 0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.439 -3.873 0.330 1.00 0.00 H new ATOM 197 N ARG A 13 5.346 -1.737 -1.092 1.00 0.00 N ATOM 198 CA ARG A 13 6.332 -0.690 -1.151 1.00 0.00 C ATOM 199 C ARG A 13 6.053 0.215 -2.336 1.00 0.00 C ATOM 200 O ARG A 13 6.207 1.415 -2.228 1.00 0.00 O ATOM 201 CB ARG A 13 7.768 -1.229 -1.188 1.00 0.00 C ATOM 202 CG ARG A 13 8.839 -0.127 -1.128 1.00 0.00 C ATOM 203 CD ARG A 13 8.702 0.719 0.144 1.00 0.00 C ATOM 204 NE ARG A 13 9.706 1.786 0.239 1.00 0.00 N ATOM 205 CZ ARG A 13 10.613 1.914 1.214 1.00 0.00 C ATOM 206 NH1 ARG A 13 10.705 0.992 2.185 1.00 0.00 N ATOM 207 NH2 ARG A 13 11.429 2.967 1.218 1.00 0.00 N ATOM 0 H ARG A 13 5.698 -2.674 -1.290 1.00 0.00 H new ATOM 0 HA ARG A 13 6.251 -0.110 -0.232 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.913 -1.911 -0.351 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.906 -1.810 -2.100 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.830 -0.579 -1.161 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.752 0.515 -2.005 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.706 1.162 0.173 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.787 0.070 1.015 1.00 0.00 H new ATOM 0 HE ARG A 13 9.713 2.489 -0.500 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.080 0.186 2.183 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.400 1.098 2.924 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.360 3.669 0.481 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.123 3.072 1.958 1.00 0.00 H new ATOM 221 N LYS A 14 5.595 -0.365 -3.444 1.00 0.00 N ATOM 222 CA LYS A 14 5.220 0.408 -4.622 1.00 0.00 C ATOM 223 C LYS A 14 4.172 1.455 -4.275 1.00 0.00 C ATOM 224 O LYS A 14 4.336 2.607 -4.614 1.00 0.00 O ATOM 225 CB LYS A 14 4.732 -0.508 -5.764 1.00 0.00 C ATOM 226 CG LYS A 14 4.128 0.214 -6.983 1.00 0.00 C ATOM 227 CD LYS A 14 5.068 1.247 -7.602 1.00 0.00 C ATOM 228 CE LYS A 14 6.358 0.626 -8.090 1.00 0.00 C ATOM 229 NZ LYS A 14 7.239 1.629 -8.706 1.00 0.00 N ATOM 0 H LYS A 14 5.475 -1.373 -3.549 1.00 0.00 H new ATOM 0 HA LYS A 14 6.111 0.927 -4.975 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.571 -1.115 -6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.985 -1.193 -5.363 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.863 -0.525 -7.739 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.204 0.708 -6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.566 1.739 -8.435 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.294 2.018 -6.865 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.873 0.151 -7.255 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.135 -0.158 -8.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.114 1.170 -9.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.756 2.064 -9.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.471 2.363 -8.007 1.00 0.00 H new ATOM 243 N TYR A 15 3.124 1.055 -3.579 1.00 0.00 N ATOM 244 CA TYR A 15 2.081 1.986 -3.183 1.00 0.00 C ATOM 245 C TYR A 15 2.620 3.035 -2.230 1.00 0.00 C ATOM 246 O TYR A 15 2.236 4.211 -2.308 1.00 0.00 O ATOM 247 CB TYR A 15 0.871 1.273 -2.582 1.00 0.00 C ATOM 248 CG TYR A 15 0.176 0.329 -3.539 1.00 0.00 C ATOM 249 CD1 TYR A 15 -0.139 -0.966 -3.159 1.00 0.00 C ATOM 250 CD2 TYR A 15 -0.159 0.731 -4.827 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.767 -1.828 -4.030 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.786 -0.126 -5.700 1.00 0.00 C ATOM 253 CZ TYR A 15 -1.089 -1.403 -5.296 1.00 0.00 C ATOM 254 OH TYR A 15 -1.710 -2.260 -6.162 1.00 0.00 O ATOM 0 H TYR A 15 2.971 0.093 -3.276 1.00 0.00 H new ATOM 0 HA TYR A 15 1.741 2.488 -4.089 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.191 0.713 -1.704 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.155 2.020 -2.240 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.112 -1.304 -2.165 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.078 1.735 -5.148 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.005 -2.834 -3.719 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.039 0.203 -6.697 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.869 -1.805 -7.015 1.00 0.00 H new ATOM 264 N LYS A 16 3.516 2.625 -1.342 1.00 0.00 N ATOM 265 CA LYS A 16 4.164 3.568 -0.443 1.00 0.00 C ATOM 266 C LYS A 16 4.994 4.581 -1.218 1.00 0.00 C ATOM 267 O LYS A 16 4.876 5.768 -0.993 1.00 0.00 O ATOM 268 CB LYS A 16 5.011 2.861 0.609 1.00 0.00 C ATOM 269 CG LYS A 16 4.195 2.083 1.616 1.00 0.00 C ATOM 270 CD LYS A 16 5.075 1.452 2.674 1.00 0.00 C ATOM 271 CE LYS A 16 4.241 0.860 3.794 1.00 0.00 C ATOM 272 NZ LYS A 16 3.474 1.903 4.517 1.00 0.00 N ATOM 0 H LYS A 16 3.808 1.655 -1.226 1.00 0.00 H new ATOM 0 HA LYS A 16 3.375 4.105 0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.703 2.182 0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.614 3.601 1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.472 2.747 2.091 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.627 1.307 1.104 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.690 0.673 2.223 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.756 2.201 3.080 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.553 0.121 3.384 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.891 0.336 4.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.210 1.549 5.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.060 2.756 4.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.614 2.136 3.981 1.00 0.00 H new ATOM 286 N GLU A 17 5.786 4.103 -2.150 1.00 0.00 N ATOM 287 CA GLU A 17 6.620 4.954 -2.987 1.00 0.00 C ATOM 288 C GLU A 17 5.769 5.859 -3.869 1.00 0.00 C ATOM 289 O GLU A 17 6.017 7.059 -3.968 1.00 0.00 O ATOM 290 CB GLU A 17 7.511 4.092 -3.883 1.00 0.00 C ATOM 291 CG GLU A 17 8.524 3.245 -3.141 1.00 0.00 C ATOM 292 CD GLU A 17 9.546 4.068 -2.433 1.00 0.00 C ATOM 293 OE1 GLU A 17 10.386 4.687 -3.106 1.00 0.00 O ATOM 294 OE2 GLU A 17 9.560 4.092 -1.195 1.00 0.00 O ATOM 0 H GLU A 17 5.875 3.108 -2.355 1.00 0.00 H new ATOM 0 HA GLU A 17 7.232 5.572 -2.329 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.877 3.436 -4.480 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.041 4.742 -4.579 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.006 2.614 -2.419 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.023 2.580 -3.846 1.00 0.00 H new ATOM 301 N GLU A 18 4.759 5.275 -4.476 1.00 0.00 N ATOM 302 CA GLU A 18 3.903 5.949 -5.430 1.00 0.00 C ATOM 303 C GLU A 18 3.070 7.052 -4.773 1.00 0.00 C ATOM 304 O GLU A 18 3.024 8.182 -5.267 1.00 0.00 O ATOM 305 CB GLU A 18 2.961 4.926 -6.089 1.00 0.00 C ATOM 306 CG GLU A 18 2.242 5.423 -7.330 1.00 0.00 C ATOM 307 CD GLU A 18 3.176 5.594 -8.503 1.00 0.00 C ATOM 308 OE1 GLU A 18 3.881 6.617 -8.581 1.00 0.00 O ATOM 309 OE2 GLU A 18 3.217 4.702 -9.378 1.00 0.00 O ATOM 0 H GLU A 18 4.504 4.300 -4.318 1.00 0.00 H new ATOM 0 HA GLU A 18 4.545 6.414 -6.179 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.538 4.040 -6.352 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.217 4.615 -5.356 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.453 4.720 -7.596 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.759 6.375 -7.111 1.00 0.00 H new ATOM 316 N TYR A 19 2.438 6.736 -3.667 1.00 0.00 N ATOM 317 CA TYR A 19 1.494 7.661 -3.071 1.00 0.00 C ATOM 318 C TYR A 19 2.014 8.393 -1.836 1.00 0.00 C ATOM 319 O TYR A 19 2.089 9.625 -1.829 1.00 0.00 O ATOM 320 CB TYR A 19 0.173 6.958 -2.759 1.00 0.00 C ATOM 321 CG TYR A 19 -0.550 6.425 -3.980 1.00 0.00 C ATOM 322 CD1 TYR A 19 -1.213 7.286 -4.844 1.00 0.00 C ATOM 323 CD2 TYR A 19 -0.583 5.063 -4.260 1.00 0.00 C ATOM 324 CE1 TYR A 19 -1.884 6.812 -5.950 1.00 0.00 C ATOM 325 CE2 TYR A 19 -1.251 4.581 -5.369 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.899 5.462 -6.210 1.00 0.00 C ATOM 327 OH TYR A 19 -2.573 4.992 -7.307 1.00 0.00 O ATOM 0 H TYR A 19 2.556 5.857 -3.164 1.00 0.00 H new ATOM 0 HA TYR A 19 1.335 8.434 -3.823 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.367 6.131 -2.076 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.483 7.655 -2.238 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.203 8.348 -4.645 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.079 4.372 -3.601 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.396 7.497 -6.609 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.266 3.521 -5.576 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.487 4.017 -7.351 1.00 0.00 H new HETATM 337 N DSG A 20 2.361 7.669 -0.796 1.00 0.00 N HETATM 338 CA DSG A 20 2.752 8.314 0.463 1.00 0.00 C HETATM 339 C DSG A 20 1.965 7.732 1.612 1.00 0.00 C HETATM 340 O DSG A 20 2.252 6.619 2.067 1.00 0.00 O HETATM 341 CB DSG A 20 4.267 8.240 0.759 1.00 0.00 C HETATM 342 CG DSG A 20 5.124 9.038 -0.213 1.00 0.00 C HETATM 343 OD1 DSG A 20 5.379 10.227 -0.008 1.00 0.00 O HETATM 344 ND2 DSG A 20 5.600 8.397 -1.244 1.00 0.00 N HETATM 0 HD22 DSG A 20 6.180 8.886 -1.925 1.00 0.00 H new HETATM 0 HD21 DSG A 20 5.392 7.406 -1.369 1.00 0.00 H new HETATM 0 HB3 DSG A 20 4.448 8.603 1.771 1.00 0.00 H new HETATM 0 HB2 DSG A 20 4.582 7.197 0.734 1.00 0.00 H new HETATM 0 HA DSG A 20 2.519 9.372 0.348 1.00 0.00 H new ATOM 351 N CYS A 21 0.948 8.452 2.042 1.00 0.00 N ATOM 352 CA CYS A 21 0.099 8.041 3.145 1.00 0.00 C ATOM 353 C CYS A 21 -0.837 6.919 2.718 1.00 0.00 C ATOM 354 O CYS A 21 -1.935 7.161 2.180 1.00 0.00 O ATOM 355 CB CYS A 21 -0.713 9.227 3.692 1.00 0.00 C ATOM 356 SG CYS A 21 -1.788 8.812 5.122 1.00 0.00 S ATOM 0 H CYS A 21 0.684 9.348 1.632 1.00 0.00 H new ATOM 0 HA CYS A 21 0.747 7.672 3.940 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.024 10.018 3.988 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.333 9.628 2.890 1.00 0.00 H new ATOM 361 N VAL A 22 -0.394 5.699 2.906 1.00 0.00 N ATOM 362 CA VAL A 22 -1.157 4.535 2.549 1.00 0.00 C ATOM 363 C VAL A 22 -0.966 3.433 3.588 1.00 0.00 C ATOM 364 O VAL A 22 0.172 3.068 3.937 1.00 0.00 O ATOM 365 CB VAL A 22 -0.836 3.989 1.102 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.243 4.979 0.020 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.633 3.629 0.932 1.00 0.00 C ATOM 0 H VAL A 22 0.516 5.488 3.316 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.201 4.848 2.533 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.428 3.080 0.990 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.005 4.565 -0.960 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.315 5.168 0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.701 5.914 0.160 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.802 3.259 -0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.246 4.514 1.102 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.904 2.856 1.651 1.00 0.00 H new ATOM 377 N ARG A 23 -2.062 2.938 4.102 1.00 0.00 N ATOM 378 CA ARG A 23 -2.024 1.861 5.053 1.00 0.00 C ATOM 379 C ARG A 23 -1.992 0.565 4.303 1.00 0.00 C ATOM 380 O ARG A 23 -2.981 0.160 3.687 1.00 0.00 O ATOM 381 CB ARG A 23 -3.217 1.879 6.002 1.00 0.00 C ATOM 382 CG ARG A 23 -3.289 3.087 6.915 1.00 0.00 C ATOM 383 CD ARG A 23 -4.471 2.969 7.869 1.00 0.00 C ATOM 384 NE ARG A 23 -5.743 2.770 7.158 1.00 0.00 N ATOM 385 CZ ARG A 23 -6.802 2.109 7.653 1.00 0.00 C ATOM 386 NH1 ARG A 23 -6.774 1.637 8.885 1.00 0.00 N ATOM 387 NH2 ARG A 23 -7.876 1.925 6.904 1.00 0.00 N ATOM 0 H ARG A 23 -3.000 3.268 3.874 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.130 1.979 5.666 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.132 1.833 5.412 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.188 0.979 6.616 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.363 3.175 7.484 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.385 3.995 6.319 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.304 2.135 8.550 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.535 3.870 8.478 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.827 3.163 6.220 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.946 1.774 9.465 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.580 1.135 9.257 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.900 2.285 5.950 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.680 1.423 7.280 1.00 0.00 H new ATOM 401 N CYS A 24 -0.872 -0.051 4.310 1.00 0.00 N ATOM 402 CA CYS A 24 -0.688 -1.273 3.613 1.00 0.00 C ATOM 403 C CYS A 24 -0.852 -2.439 4.561 1.00 0.00 C ATOM 404 O CYS A 24 -0.044 -2.637 5.471 1.00 0.00 O ATOM 405 CB CYS A 24 0.686 -1.295 2.967 1.00 0.00 C ATOM 406 SG CYS A 24 1.059 -2.824 2.083 1.00 0.00 S ATOM 0 H CYS A 24 -0.044 0.280 4.805 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.441 -1.358 2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.763 -0.458 2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.441 -1.140 3.738 1.00 0.00 H new ATOM 411 N THR A 25 -1.910 -3.171 4.392 1.00 0.00 N ATOM 412 CA THR A 25 -2.166 -4.313 5.192 1.00 0.00 C ATOM 413 C THR A 25 -1.942 -5.561 4.346 1.00 0.00 C ATOM 414 O THR A 25 -2.621 -5.762 3.320 1.00 0.00 O ATOM 415 CB THR A 25 -3.628 -4.313 5.678 1.00 0.00 C ATOM 416 OG1 THR A 25 -3.969 -3.023 6.219 1.00 0.00 O ATOM 417 CG2 THR A 25 -3.825 -5.366 6.752 1.00 0.00 C ATOM 0 H THR A 25 -2.622 -2.985 3.686 1.00 0.00 H new ATOM 0 HA THR A 25 -1.499 -4.299 6.054 1.00 0.00 H new ATOM 0 HB THR A 25 -4.272 -4.536 4.828 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.900 -3.032 6.524 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.862 -5.355 7.086 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.585 -6.349 6.346 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.169 -5.152 7.596 1.00 0.00 H new ATOM 425 N GLU A 26 -1.003 -6.367 4.733 1.00 0.00 N ATOM 426 CA GLU A 26 -0.765 -7.605 4.059 1.00 0.00 C ATOM 427 C GLU A 26 -1.436 -8.657 4.920 1.00 0.00 C ATOM 428 O GLU A 26 -2.581 -9.010 4.643 1.00 0.00 O ATOM 429 CB GLU A 26 0.764 -7.837 3.917 1.00 0.00 C ATOM 430 CG GLU A 26 1.213 -8.889 2.878 1.00 0.00 C ATOM 431 CD GLU A 26 0.908 -10.332 3.235 1.00 0.00 C ATOM 432 OE1 GLU A 26 -0.095 -10.890 2.744 1.00 0.00 O ATOM 433 OE2 GLU A 26 1.698 -10.952 3.984 1.00 0.00 O ATOM 434 OXT GLU A 26 -0.865 -9.026 5.960 1.00 0.00 O ATOM 0 H GLU A 26 -0.382 -6.186 5.522 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.166 -7.629 3.046 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.230 -6.886 3.661 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.155 -8.132 4.891 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.735 -8.660 1.925 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.288 -8.790 2.728 1.00 0.00 H new TER 441 GLU A 26