USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 155 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 CYS SG : rot 180:sc= -0.636 USER MOD Set 1.2: A 10 CYS SG : rot -140:sc= -4.1! USER MOD Set 1.3: A 14 ASN : amide:sc= -1.86 K(o=-6,f=-8!) USER MOD Set 1.4: A 21 CYS SG : rot 180:sc= 0.19 USER MOD Set 1.5: A 24 CYS SG : rot 40:sc= 0.397 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -177:sc= 1.36 USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 5 -3.413 -4.599 4.785 1.00 0.00 N ATOM 52 CA TRP A 5 -2.127 -4.980 5.432 1.00 0.00 C ATOM 53 C TRP A 5 -1.383 -3.735 5.921 1.00 0.00 C ATOM 54 O TRP A 5 -1.531 -2.655 5.382 1.00 0.00 O ATOM 55 CB TRP A 5 -1.338 -5.679 4.328 1.00 0.00 C ATOM 56 CG TRP A 5 -1.231 -4.769 3.148 1.00 0.00 C ATOM 57 CD1 TRP A 5 -2.212 -4.543 2.247 1.00 0.00 C ATOM 58 CD2 TRP A 5 -0.098 -3.962 2.723 1.00 0.00 C ATOM 59 NE1 TRP A 5 -1.749 -3.648 1.301 1.00 0.00 N ATOM 60 CE2 TRP A 5 -0.458 -3.264 1.549 1.00 0.00 C ATOM 61 CE3 TRP A 5 1.193 -3.769 3.234 1.00 0.00 C ATOM 62 CZ2 TRP A 5 0.427 -2.407 0.903 1.00 0.00 C ATOM 63 CZ3 TRP A 5 2.086 -2.905 2.584 1.00 0.00 C ATOM 64 CH2 TRP A 5 1.702 -2.226 1.421 1.00 0.00 C ATOM 0 HA TRP A 5 -2.272 -5.617 6.305 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.344 -5.946 4.688 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.833 -6.607 4.043 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.196 -4.988 2.263 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.303 -3.313 0.512 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.501 -4.287 4.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.125 -1.887 0.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.079 -2.762 2.984 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.397 -1.562 0.928 1.00 0.00 H new ATOM 75 N ASP A 6 -0.577 -3.885 6.933 1.00 0.00 N ATOM 76 CA ASP A 6 0.188 -2.722 7.458 1.00 0.00 C ATOM 77 C ASP A 6 1.688 -2.976 7.317 1.00 0.00 C ATOM 78 O ASP A 6 2.161 -4.080 7.493 1.00 0.00 O ATOM 79 CB ASP A 6 -0.207 -2.607 8.934 1.00 0.00 C ATOM 80 CG ASP A 6 0.084 -3.923 9.663 1.00 0.00 C ATOM 81 OD1 ASP A 6 0.451 -4.880 9.001 1.00 0.00 O ATOM 82 OD2 ASP A 6 -0.072 -3.952 10.872 1.00 0.00 O ATOM 0 H ASP A 6 -0.415 -4.766 7.421 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.033 -1.804 6.913 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.345 -1.793 9.403 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.266 -2.363 9.017 1.00 0.00 H new ATOM 87 N CYS A 7 2.442 -1.962 7.004 1.00 0.00 N ATOM 88 CA CYS A 7 3.908 -2.147 6.862 1.00 0.00 C ATOM 89 C CYS A 7 4.588 -1.934 8.216 1.00 0.00 C ATOM 90 O CYS A 7 4.603 -0.841 8.746 1.00 0.00 O ATOM 91 CB CYS A 7 4.337 -1.075 5.856 1.00 0.00 C ATOM 92 SG CYS A 7 6.037 -1.380 5.318 1.00 0.00 S ATOM 0 H CYS A 7 2.105 -1.013 6.841 1.00 0.00 H new ATOM 0 HA CYS A 7 4.181 -3.147 6.526 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.667 -1.082 4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.262 -0.087 6.310 1.00 0.00 H new ATOM 0 HG CYS A 7 6.392 -0.467 4.463 1.00 0.00 H new ATOM 97 N ASP A 8 5.154 -2.967 8.780 1.00 0.00 N ATOM 98 CA ASP A 8 5.835 -2.805 10.100 1.00 0.00 C ATOM 99 C ASP A 8 7.273 -2.319 9.890 1.00 0.00 C ATOM 100 O ASP A 8 7.960 -1.959 10.825 1.00 0.00 O ATOM 101 CB ASP A 8 5.831 -4.196 10.746 1.00 0.00 C ATOM 102 CG ASP A 8 6.500 -5.207 9.808 1.00 0.00 C ATOM 103 OD1 ASP A 8 6.843 -4.825 8.701 1.00 0.00 O ATOM 104 OD2 ASP A 8 6.661 -6.346 10.215 1.00 0.00 O ATOM 0 H ASP A 8 5.175 -3.909 8.389 1.00 0.00 H new ATOM 0 HA ASP A 8 5.331 -2.072 10.729 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.359 -4.166 11.699 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.808 -4.505 10.958 1.00 0.00 H new ATOM 109 N THR A 9 7.731 -2.297 8.667 1.00 0.00 N ATOM 110 CA THR A 9 9.115 -1.826 8.395 1.00 0.00 C ATOM 111 C THR A 9 9.249 -0.345 8.761 1.00 0.00 C ATOM 112 O THR A 9 10.217 0.069 9.368 1.00 0.00 O ATOM 113 CB THR A 9 9.311 -2.034 6.894 1.00 0.00 C ATOM 114 OG1 THR A 9 9.199 -3.418 6.594 1.00 0.00 O ATOM 115 CG2 THR A 9 10.692 -1.531 6.476 1.00 0.00 C ATOM 0 H THR A 9 7.203 -2.586 7.844 1.00 0.00 H new ATOM 0 HA THR A 9 9.862 -2.363 8.980 1.00 0.00 H new ATOM 0 HB THR A 9 8.549 -1.477 6.349 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.322 -3.555 5.632 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.825 -1.682 5.405 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.777 -0.469 6.706 1.00 0.00 H new ATOM 0 HG23 THR A 9 11.460 -2.083 7.019 1.00 0.00 H new ATOM 123 N CYS A 10 8.289 0.458 8.386 1.00 0.00 N ATOM 124 CA CYS A 10 8.370 1.914 8.703 1.00 0.00 C ATOM 125 C CYS A 10 7.110 2.396 9.443 1.00 0.00 C ATOM 126 O CYS A 10 6.739 3.550 9.366 1.00 0.00 O ATOM 127 CB CYS A 10 8.513 2.598 7.344 1.00 0.00 C ATOM 128 SG CYS A 10 6.910 2.626 6.512 1.00 0.00 S ATOM 0 H CYS A 10 7.454 0.170 7.875 1.00 0.00 H new ATOM 0 HA CYS A 10 9.204 2.144 9.367 1.00 0.00 H new ATOM 0 HB2 CYS A 10 8.885 3.614 7.474 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.243 2.067 6.733 1.00 0.00 H new ATOM 0 HG CYS A 10 7.074 2.380 5.246 1.00 0.00 H new ATOM 133 N LEU A 11 6.472 1.526 10.181 1.00 0.00 N ATOM 134 CA LEU A 11 5.256 1.928 10.960 1.00 0.00 C ATOM 135 C LEU A 11 4.202 2.608 10.071 1.00 0.00 C ATOM 136 O LEU A 11 3.601 3.591 10.456 1.00 0.00 O ATOM 137 CB LEU A 11 5.776 2.927 11.997 1.00 0.00 C ATOM 138 CG LEU A 11 6.756 2.235 12.946 1.00 0.00 C ATOM 139 CD1 LEU A 11 7.482 3.290 13.781 1.00 0.00 C ATOM 140 CD2 LEU A 11 5.993 1.291 13.880 1.00 0.00 C ATOM 0 H LEU A 11 6.740 0.547 10.280 1.00 0.00 H new ATOM 0 HA LEU A 11 4.767 1.060 11.402 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.269 3.760 11.496 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.942 3.344 12.562 1.00 0.00 H new ATOM 0 HG LEU A 11 7.478 1.663 12.364 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.181 2.800 14.458 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.028 3.964 13.121 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.755 3.860 14.360 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.695 0.800 14.554 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.269 1.862 14.462 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.471 0.538 13.289 1.00 0.00 H new ATOM 152 N VAL A 12 3.959 2.094 8.896 1.00 0.00 N ATOM 153 CA VAL A 12 2.929 2.724 8.007 1.00 0.00 C ATOM 154 C VAL A 12 1.877 1.695 7.584 1.00 0.00 C ATOM 155 O VAL A 12 2.192 0.586 7.201 1.00 0.00 O ATOM 156 CB VAL A 12 3.687 3.231 6.784 1.00 0.00 C ATOM 157 CG1 VAL A 12 2.687 3.610 5.691 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.512 4.463 7.165 1.00 0.00 C ATOM 0 H VAL A 12 4.423 1.271 8.511 1.00 0.00 H new ATOM 0 HA VAL A 12 2.403 3.529 8.521 1.00 0.00 H new ATOM 0 HB VAL A 12 4.352 2.448 6.419 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.225 3.973 4.815 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.098 2.735 5.418 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.024 4.393 6.060 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.053 4.824 6.290 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.848 5.247 7.530 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.223 4.197 7.947 1.00 0.00 H new ATOM 168 N GLN A 13 0.625 2.061 7.648 1.00 0.00 N ATOM 169 CA GLN A 13 -0.458 1.116 7.249 1.00 0.00 C ATOM 170 C GLN A 13 -1.008 1.494 5.867 1.00 0.00 C ATOM 171 O GLN A 13 -1.137 2.658 5.540 1.00 0.00 O ATOM 172 CB GLN A 13 -1.532 1.290 8.323 1.00 0.00 C ATOM 173 CG GLN A 13 -0.994 0.786 9.664 1.00 0.00 C ATOM 174 CD GLN A 13 -2.032 1.031 10.760 1.00 0.00 C ATOM 175 OE1 GLN A 13 -3.127 1.480 10.487 1.00 0.00 O ATOM 176 NE2 GLN A 13 -1.728 0.752 11.998 1.00 0.00 N ATOM 0 H GLN A 13 0.304 2.977 7.961 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.111 0.085 7.177 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.815 2.339 8.403 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.430 0.737 8.048 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.764 -0.278 9.598 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.064 1.298 9.909 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.808 0.375 12.225 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.411 0.911 12.739 1.00 0.00 H new ATOM 185 N ASN A 14 -1.339 0.524 5.053 1.00 0.00 N ATOM 186 CA ASN A 14 -1.885 0.852 3.697 1.00 0.00 C ATOM 187 C ASN A 14 -3.170 0.063 3.437 1.00 0.00 C ATOM 188 O ASN A 14 -3.248 -1.122 3.695 1.00 0.00 O ATOM 189 CB ASN A 14 -0.798 0.453 2.688 1.00 0.00 C ATOM 190 CG ASN A 14 0.439 1.330 2.899 1.00 0.00 C ATOM 191 OD1 ASN A 14 0.379 2.326 3.595 1.00 0.00 O ATOM 192 ND2 ASN A 14 1.563 1.007 2.322 1.00 0.00 N ATOM 0 H ASN A 14 -1.257 -0.471 5.263 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.132 1.910 3.614 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.538 -0.598 2.814 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.171 0.570 1.670 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.390 1.589 2.455 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.615 0.172 1.738 1.00 0.00 H new ATOM 199 N LYS A 15 -4.176 0.715 2.923 1.00 0.00 N ATOM 200 CA LYS A 15 -5.459 0.010 2.640 1.00 0.00 C ATOM 201 C LYS A 15 -5.310 -0.881 1.405 1.00 0.00 C ATOM 202 O LYS A 15 -4.327 -0.801 0.697 1.00 0.00 O ATOM 203 CB LYS A 15 -6.470 1.126 2.373 1.00 0.00 C ATOM 204 CG LYS A 15 -7.227 1.445 3.663 1.00 0.00 C ATOM 205 CD LYS A 15 -6.609 2.675 4.331 1.00 0.00 C ATOM 206 CE LYS A 15 -7.126 2.790 5.767 1.00 0.00 C ATOM 207 NZ LYS A 15 -8.200 3.820 5.706 1.00 0.00 N ATOM 0 H LYS A 15 -4.165 1.707 2.686 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.767 -0.635 3.463 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.958 2.017 2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.169 0.820 1.594 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.279 1.628 3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.187 0.592 4.340 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.522 2.595 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.863 3.574 3.769 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.513 1.836 6.125 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.331 3.088 6.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.605 3.956 6.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.800 4.719 5.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.946 3.506 5.053 1.00 0.00 H new ATOM 221 N PRO A 16 -6.300 -1.704 1.188 1.00 0.00 N ATOM 222 CA PRO A 16 -6.284 -2.624 0.022 1.00 0.00 C ATOM 223 C PRO A 16 -6.089 -1.842 -1.279 1.00 0.00 C ATOM 224 O PRO A 16 -5.453 -2.309 -2.204 1.00 0.00 O ATOM 225 CB PRO A 16 -7.663 -3.280 0.056 1.00 0.00 C ATOM 226 CG PRO A 16 -8.134 -3.125 1.465 1.00 0.00 C ATOM 227 CD PRO A 16 -7.512 -1.862 1.998 1.00 0.00 C ATOM 0 HA PRO A 16 -5.471 -3.349 0.066 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.346 -2.798 -0.643 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.607 -4.331 -0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.222 -3.066 1.504 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.839 -3.984 2.067 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.181 -1.009 1.888 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.277 -1.948 3.059 1.00 0.00 H new ATOM 235 N GLU A 17 -6.625 -0.655 -1.361 1.00 0.00 N ATOM 236 CA GLU A 17 -6.460 0.149 -2.607 1.00 0.00 C ATOM 237 C GLU A 17 -4.986 0.478 -2.817 1.00 0.00 C ATOM 238 O GLU A 17 -4.512 0.573 -3.931 1.00 0.00 O ATOM 239 CB GLU A 17 -7.260 1.430 -2.384 1.00 0.00 C ATOM 240 CG GLU A 17 -7.118 2.328 -3.615 1.00 0.00 C ATOM 241 CD GLU A 17 -7.918 3.615 -3.408 1.00 0.00 C ATOM 242 OE1 GLU A 17 -8.355 3.844 -2.292 1.00 0.00 O ATOM 243 OE2 GLU A 17 -8.074 4.353 -4.367 1.00 0.00 O ATOM 0 H GLU A 17 -7.168 -0.208 -0.623 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.807 -0.390 -3.488 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.310 1.193 -2.210 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.899 1.949 -1.496 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.068 2.564 -3.786 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.475 1.805 -4.502 1.00 0.00 H new ATOM 250 N ALA A 18 -4.258 0.656 -1.749 1.00 0.00 N ATOM 251 CA ALA A 18 -2.812 0.977 -1.883 1.00 0.00 C ATOM 252 C ALA A 18 -2.141 -0.042 -2.806 1.00 0.00 C ATOM 253 O ALA A 18 -2.770 -0.963 -3.291 1.00 0.00 O ATOM 254 CB ALA A 18 -2.248 0.884 -0.468 1.00 0.00 C ATOM 0 H ALA A 18 -4.603 0.593 -0.791 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.640 1.963 -2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.182 1.109 -0.486 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.759 1.600 0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.400 -0.124 -0.081 1.00 0.00 H new ATOM 260 N VAL A 19 -0.870 0.106 -3.047 1.00 0.00 N ATOM 261 CA VAL A 19 -0.163 -0.854 -3.936 1.00 0.00 C ATOM 262 C VAL A 19 1.321 -0.834 -3.597 1.00 0.00 C ATOM 263 O VAL A 19 1.967 -1.859 -3.502 1.00 0.00 O ATOM 264 CB VAL A 19 -0.404 -0.335 -5.355 1.00 0.00 C ATOM 265 CG1 VAL A 19 0.550 -1.034 -6.323 1.00 0.00 C ATOM 266 CG2 VAL A 19 -1.848 -0.624 -5.771 1.00 0.00 C ATOM 0 H VAL A 19 -0.289 0.852 -2.666 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.515 -1.880 -3.826 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.227 0.740 -5.379 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.378 -0.664 -7.334 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.580 -0.828 -6.031 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.373 -2.109 -6.295 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -2.017 -0.253 -6.782 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.026 -1.699 -5.744 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.531 -0.126 -5.083 1.00 0.00 H new ATOM 276 N LYS A 20 1.856 0.335 -3.392 1.00 0.00 N ATOM 277 CA LYS A 20 3.292 0.440 -3.031 1.00 0.00 C ATOM 278 C LYS A 20 3.458 1.468 -1.910 1.00 0.00 C ATOM 279 O LYS A 20 3.175 2.639 -2.071 1.00 0.00 O ATOM 280 CB LYS A 20 4.011 0.883 -4.306 1.00 0.00 C ATOM 281 CG LYS A 20 3.876 -0.211 -5.366 1.00 0.00 C ATOM 282 CD LYS A 20 4.553 0.244 -6.659 1.00 0.00 C ATOM 283 CE LYS A 20 4.440 -0.864 -7.708 1.00 0.00 C ATOM 284 NZ LYS A 20 5.120 -0.319 -8.914 1.00 0.00 N ATOM 0 H LYS A 20 1.359 1.223 -3.459 1.00 0.00 H new ATOM 0 HA LYS A 20 3.703 -0.502 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.584 1.816 -4.673 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.063 1.075 -4.096 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.332 -1.135 -5.010 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.823 -0.425 -5.550 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.084 1.157 -7.026 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.601 0.477 -6.471 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.918 -1.782 -7.366 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.398 -1.106 -7.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.085 -1.022 -9.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.639 0.551 -9.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.112 -0.105 -8.686 1.00 0.00 H new ATOM 298 N CYS A 21 3.898 1.020 -0.773 1.00 0.00 N ATOM 299 CA CYS A 21 4.076 1.935 0.394 1.00 0.00 C ATOM 300 C CYS A 21 4.794 3.226 -0.018 1.00 0.00 C ATOM 301 O CYS A 21 5.793 3.210 -0.706 1.00 0.00 O ATOM 302 CB CYS A 21 4.926 1.141 1.389 1.00 0.00 C ATOM 303 SG CYS A 21 4.875 1.946 3.008 1.00 0.00 S ATOM 0 H CYS A 21 4.147 0.047 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 21 3.119 2.241 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.553 0.120 1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.955 1.078 1.035 1.00 0.00 H new ATOM 0 HG CYS A 21 5.596 1.269 3.852 1.00 0.00 H new ATOM 308 N VAL A 22 4.272 4.354 0.393 1.00 0.00 N ATOM 309 CA VAL A 22 4.899 5.659 0.025 1.00 0.00 C ATOM 310 C VAL A 22 6.289 5.807 0.663 1.00 0.00 C ATOM 311 O VAL A 22 7.236 6.209 0.016 1.00 0.00 O ATOM 312 CB VAL A 22 3.941 6.715 0.574 1.00 0.00 C ATOM 313 CG1 VAL A 22 4.514 8.111 0.322 1.00 0.00 C ATOM 314 CG2 VAL A 22 2.584 6.585 -0.124 1.00 0.00 C ATOM 0 H VAL A 22 3.434 4.427 0.970 1.00 0.00 H new ATOM 0 HA VAL A 22 5.049 5.750 -1.051 1.00 0.00 H new ATOM 0 HB VAL A 22 3.815 6.566 1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.828 8.862 0.715 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.479 8.204 0.821 1.00 0.00 H new ATOM 0 HG13 VAL A 22 4.644 8.263 -0.750 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.900 7.338 0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.711 6.732 -1.197 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.174 5.592 0.060 1.00 0.00 H new ATOM 324 N ALA A 23 6.422 5.491 1.925 1.00 0.00 N ATOM 325 CA ALA A 23 7.757 5.624 2.589 1.00 0.00 C ATOM 326 C ALA A 23 8.750 4.656 1.950 1.00 0.00 C ATOM 327 O ALA A 23 9.868 5.005 1.627 1.00 0.00 O ATOM 328 CB ALA A 23 7.514 5.251 4.051 1.00 0.00 C ATOM 0 H ALA A 23 5.670 5.148 2.523 1.00 0.00 H new ATOM 0 HA ALA A 23 8.172 6.627 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.449 5.324 4.606 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.781 5.932 4.483 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.138 4.230 4.108 1.00 0.00 H new ATOM 334 N CYS A 24 8.330 3.444 1.760 1.00 0.00 N ATOM 335 CA CYS A 24 9.205 2.420 1.130 1.00 0.00 C ATOM 336 C CYS A 24 8.336 1.428 0.347 1.00 0.00 C ATOM 337 O CYS A 24 8.042 0.342 0.799 1.00 0.00 O ATOM 338 CB CYS A 24 9.964 1.762 2.296 1.00 0.00 C ATOM 339 SG CYS A 24 8.824 0.878 3.390 1.00 0.00 S ATOM 0 H CYS A 24 7.401 3.111 2.018 1.00 0.00 H new ATOM 0 HA CYS A 24 9.914 2.833 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.710 1.070 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.501 2.523 2.862 1.00 0.00 H new ATOM 0 HG CYS A 24 7.923 0.269 2.677 1.00 0.00 H new ATOM 344 N GLU A 25 7.913 1.839 -0.826 1.00 0.00 N ATOM 345 CA GLU A 25 7.033 0.991 -1.698 1.00 0.00 C ATOM 346 C GLU A 25 7.276 -0.499 -1.473 1.00 0.00 C ATOM 347 O GLU A 25 8.136 -1.103 -2.083 1.00 0.00 O ATOM 348 CB GLU A 25 7.401 1.380 -3.130 1.00 0.00 C ATOM 349 CG GLU A 25 6.934 2.812 -3.410 1.00 0.00 C ATOM 350 CD GLU A 25 7.337 3.211 -4.830 1.00 0.00 C ATOM 351 OE1 GLU A 25 7.863 2.366 -5.535 1.00 0.00 O ATOM 352 OE2 GLU A 25 7.114 4.356 -5.189 1.00 0.00 O ATOM 0 H GLU A 25 8.146 2.748 -1.225 1.00 0.00 H new ATOM 0 HA GLU A 25 5.979 1.159 -1.475 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.479 1.304 -3.273 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.937 0.691 -3.835 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.852 2.882 -3.294 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.377 3.498 -2.688 1.00 0.00 H new ATOM 359 N THR A 26 6.516 -1.096 -0.595 1.00 0.00 N ATOM 360 CA THR A 26 6.698 -2.550 -0.326 1.00 0.00 C ATOM 361 C THR A 26 6.658 -3.334 -1.639 1.00 0.00 C ATOM 362 O THR A 26 6.061 -2.900 -2.604 1.00 0.00 O ATOM 363 CB THR A 26 5.520 -2.945 0.565 1.00 0.00 C ATOM 364 OG1 THR A 26 4.305 -2.575 -0.072 1.00 0.00 O ATOM 365 CG2 THR A 26 5.633 -2.231 1.913 1.00 0.00 C ATOM 0 H THR A 26 5.780 -0.641 -0.055 1.00 0.00 H new ATOM 0 HA THR A 26 7.655 -2.764 0.149 1.00 0.00 H new ATOM 0 HB THR A 26 5.532 -4.023 0.729 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.550 -2.780 0.519 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.792 -2.514 2.546 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.566 -2.517 2.399 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.622 -1.152 1.756 1.00 0.00 H new