USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 142 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot -28:sc= 0.533 USER MOD Single : A 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -155:sc= 1.21 USER MOD Single : A 14 ASN : amide:sc= -4.61! C(o=-4.6!,f=-8.3!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 162:sc= -0.0175 (180deg=-0.394) USER MOD Single : A 18 CYS SG : rot -36:sc= 0.0459 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot -33:sc= -1.05! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 13.240 -8.477 2.336 1.00 0.00 N ATOM 2 CA CYS A 1 14.289 -7.420 2.394 1.00 0.00 C ATOM 3 C CYS A 1 14.262 -6.606 1.103 1.00 0.00 C ATOM 4 O CYS A 1 14.402 -7.153 0.009 1.00 0.00 O ATOM 5 CB CYS A 1 15.660 -8.077 2.584 1.00 0.00 C ATOM 6 SG CYS A 1 16.463 -8.282 0.974 1.00 0.00 S ATOM 0 H1 CYS A 1 13.258 -9.032 3.215 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.306 -8.033 2.225 1.00 0.00 H new ATOM 0 H3 CYS A 1 13.423 -9.104 1.527 1.00 0.00 H new ATOM 0 HA CYS A 1 14.098 -6.752 3.234 1.00 0.00 H new ATOM 0 HB2 CYS A 1 16.281 -7.463 3.236 1.00 0.00 H new ATOM 0 HB3 CYS A 1 15.546 -9.045 3.071 1.00 0.00 H new ATOM 0 HG CYS A 1 15.557 -8.394 0.048 1.00 0.00 H new ATOM 13 N CYS A 2 14.084 -5.297 1.239 1.00 0.00 N ATOM 14 CA CYS A 2 14.042 -4.421 0.075 1.00 0.00 C ATOM 15 C CYS A 2 15.455 -4.145 -0.416 1.00 0.00 C ATOM 16 O CYS A 2 16.345 -3.865 0.383 1.00 0.00 O ATOM 17 CB CYS A 2 13.354 -3.102 0.431 1.00 0.00 C ATOM 18 SG CYS A 2 12.596 -2.400 -1.055 1.00 0.00 S ATOM 0 H CYS A 2 13.968 -4.823 2.134 1.00 0.00 H new ATOM 0 HA CYS A 2 13.476 -4.914 -0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.595 -3.270 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.078 -2.402 0.849 1.00 0.00 H new ATOM 0 HG CYS A 2 12.009 -1.280 -0.755 1.00 0.00 H new ATOM 23 N ILE A 3 15.654 -4.238 -1.729 1.00 0.00 N ATOM 24 CA ILE A 3 16.973 -4.000 -2.310 1.00 0.00 C ATOM 25 C ILE A 3 18.013 -4.898 -1.645 1.00 0.00 C ATOM 26 O ILE A 3 19.216 -4.734 -1.854 1.00 0.00 O ATOM 27 CB ILE A 3 17.367 -2.523 -2.141 1.00 0.00 C ATOM 28 CG1 ILE A 3 18.038 -2.028 -3.423 1.00 0.00 C ATOM 29 CG2 ILE A 3 18.346 -2.367 -0.971 1.00 0.00 C ATOM 30 CD1 ILE A 3 16.996 -1.900 -4.535 1.00 0.00 C ATOM 0 H ILE A 3 14.927 -4.474 -2.405 1.00 0.00 H new ATOM 0 HA ILE A 3 16.934 -4.236 -3.373 1.00 0.00 H new ATOM 0 HB ILE A 3 16.470 -1.938 -1.939 1.00 0.00 H new ATOM 0 HG12 ILE A 3 18.515 -1.064 -3.246 1.00 0.00 H new ATOM 0 HG13 ILE A 3 18.823 -2.722 -3.725 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.618 -1.317 -0.861 1.00 0.00 H new ATOM 0 HG22 ILE A 3 17.875 -2.718 -0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 3 19.243 -2.955 -1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.478 -1.547 -5.447 1.00 0.00 H new ATOM 0 HD12 ILE A 3 16.539 -2.872 -4.719 1.00 0.00 H new ATOM 0 HD13 ILE A 3 16.227 -1.189 -4.233 1.00 0.00 H new ATOM 54 N GLY A 5 19.814 -4.819 0.412 1.00 0.00 N ATOM 55 CA GLY A 5 21.061 -4.098 0.633 1.00 0.00 C ATOM 56 C GLY A 5 21.258 -3.791 2.112 1.00 0.00 C ATOM 57 O GLY A 5 20.671 -4.444 2.976 1.00 0.00 O ATOM 0 HA2 GLY A 5 21.898 -4.691 0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.054 -3.169 0.063 1.00 0.00 H new ATOM 61 N GLU A 6 22.087 -2.796 2.399 1.00 0.00 N ATOM 62 CA GLU A 6 22.351 -2.414 3.781 1.00 0.00 C ATOM 63 C GLU A 6 21.602 -1.134 4.134 1.00 0.00 C ATOM 64 O GLU A 6 21.619 -0.688 5.282 1.00 0.00 O ATOM 65 CB GLU A 6 23.851 -2.202 3.990 1.00 0.00 C ATOM 66 CG GLU A 6 24.300 -0.953 3.231 1.00 0.00 C ATOM 67 CD GLU A 6 25.796 -0.734 3.426 1.00 0.00 C ATOM 68 OE1 GLU A 6 26.291 -1.075 4.488 1.00 0.00 O ATOM 69 OE2 GLU A 6 26.425 -0.235 2.508 1.00 0.00 O1- ATOM 0 H GLU A 6 22.584 -2.243 1.701 1.00 0.00 H new ATOM 0 HA GLU A 6 22.005 -3.217 4.431 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.069 -2.093 5.052 1.00 0.00 H new ATOM 0 HB3 GLU A 6 24.405 -3.073 3.639 1.00 0.00 H new ATOM 0 HG2 GLU A 6 24.075 -1.062 2.170 1.00 0.00 H new ATOM 0 HG3 GLU A 6 23.747 -0.083 3.586 1.00 0.00 H new ATOM 76 N SER A 7 20.949 -0.546 3.140 1.00 0.00 N ATOM 77 CA SER A 7 20.201 0.685 3.359 1.00 0.00 C ATOM 78 C SER A 7 19.043 0.443 4.323 1.00 0.00 C ATOM 79 O SER A 7 18.761 -0.693 4.699 1.00 0.00 O ATOM 80 CB SER A 7 19.662 1.217 2.030 1.00 0.00 C ATOM 81 OG SER A 7 18.257 0.995 1.971 1.00 0.00 O ATOM 0 H SER A 7 20.922 -0.897 2.183 1.00 0.00 H new ATOM 0 HA SER A 7 20.874 1.423 3.795 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.878 2.281 1.936 1.00 0.00 H new ATOM 0 HB3 SER A 7 20.156 0.717 1.197 1.00 0.00 H new ATOM 0 HG SER A 7 17.972 0.951 1.034 1.00 0.00 H new ATOM 87 N PRO A 8 18.375 1.489 4.723 1.00 0.00 N ATOM 88 CA PRO A 8 17.219 1.401 5.663 1.00 0.00 C ATOM 89 C PRO A 8 16.158 0.415 5.181 1.00 0.00 C ATOM 90 O PRO A 8 15.559 -0.307 5.976 1.00 0.00 O ATOM 91 CB PRO A 8 16.656 2.826 5.689 1.00 0.00 C ATOM 92 CG PRO A 8 17.779 3.709 5.258 1.00 0.00 C ATOM 93 CD PRO A 8 18.653 2.876 4.320 1.00 0.00 C ATOM 0 HA PRO A 8 17.523 1.038 6.645 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.802 2.922 5.018 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.309 3.092 6.687 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.401 4.596 4.750 1.00 0.00 H new ATOM 0 HG3 PRO A 8 18.353 4.054 6.118 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.396 3.048 3.275 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.709 3.122 4.433 1.00 0.00 H new ATOM 101 N GLY A 9 15.931 0.393 3.872 1.00 0.00 N ATOM 102 CA GLY A 9 14.940 -0.507 3.294 1.00 0.00 C ATOM 103 C GLY A 9 14.386 0.063 1.993 1.00 0.00 C ATOM 104 O GLY A 9 14.957 0.987 1.416 1.00 0.00 O ATOM 0 H GLY A 9 16.416 0.983 3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.392 -1.481 3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.127 -0.664 4.003 1.00 0.00 H new ATOM 117 N ALA A 11 13.877 1.885 -0.531 1.00 0.00 N ATOM 118 CA ALA A 11 14.135 3.302 -0.737 1.00 0.00 C ATOM 119 C ALA A 11 14.103 3.642 -2.222 1.00 0.00 C ATOM 120 O ALA A 11 15.131 3.956 -2.823 1.00 0.00 O ATOM 121 CB ALA A 11 15.497 3.673 -0.157 1.00 0.00 C ATOM 0 HA ALA A 11 13.357 3.871 -0.229 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.683 4.735 -0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 11 15.508 3.458 0.911 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.274 3.091 -0.652 1.00 0.00 H new ATOM 127 N PRO A 12 12.945 3.583 -2.812 1.00 0.00 N ATOM 128 CA PRO A 12 12.761 3.893 -4.258 1.00 0.00 C ATOM 129 C PRO A 12 13.347 5.250 -4.624 1.00 0.00 C ATOM 130 O PRO A 12 13.201 6.223 -3.882 1.00 0.00 O ATOM 131 CB PRO A 12 11.244 3.894 -4.450 1.00 0.00 C ATOM 132 CG PRO A 12 10.678 3.125 -3.300 1.00 0.00 C ATOM 133 CD PRO A 12 11.686 3.205 -2.158 1.00 0.00 C ATOM 0 HA PRO A 12 13.272 3.171 -4.896 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.854 4.912 -4.467 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.971 3.432 -5.399 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.718 3.542 -2.995 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.500 2.088 -3.583 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.387 3.943 -1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.778 2.250 -1.640 1.00 0.00 H new ATOM 153 N ASN A 14 15.991 6.074 -4.269 1.00 0.00 N ATOM 154 CA ASN A 14 17.055 6.297 -3.297 1.00 0.00 C ATOM 155 C ASN A 14 18.063 5.154 -3.336 1.00 0.00 C ATOM 156 O ASN A 14 19.237 5.336 -3.025 1.00 0.00 O ATOM 157 CB ASN A 14 16.459 6.399 -1.891 1.00 0.00 C ATOM 158 CG ASN A 14 17.561 6.688 -0.878 1.00 0.00 C ATOM 159 OD1 ASN A 14 18.743 6.547 -1.189 1.00 0.00 O ATOM 160 ND2 ASN A 14 17.242 7.086 0.323 1.00 0.00 N ATOM 0 HA ASN A 14 17.564 7.227 -3.549 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.710 7.190 -1.861 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.952 5.469 -1.634 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.973 7.281 1.007 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.261 7.202 0.578 1.00 0.00 H new ATOM 167 N ASP A 15 17.592 3.974 -3.720 1.00 0.00 N ATOM 168 CA ASP A 15 18.457 2.804 -3.791 1.00 0.00 C ATOM 169 C ASP A 15 18.522 2.272 -5.214 1.00 0.00 C ATOM 170 O ASP A 15 17.604 2.495 -6.008 1.00 0.00 O ATOM 171 CB ASP A 15 17.934 1.711 -2.855 1.00 0.00 C ATOM 172 CG ASP A 15 18.206 2.096 -1.406 1.00 0.00 C ATOM 173 OD1 ASP A 15 19.029 2.970 -1.193 1.00 0.00 O ATOM 174 OD2 ASP A 15 17.587 1.513 -0.532 1.00 0.00 O1- ATOM 0 H ASP A 15 16.622 3.803 -3.985 1.00 0.00 H new ATOM 0 HA ASP A 15 19.460 3.097 -3.481 1.00 0.00 H new ATOM 0 HB2 ASP A 15 16.864 1.570 -3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 15 18.417 0.761 -3.085 1.00 0.00 H new ATOM 179 N TYR A 16 19.610 1.571 -5.530 1.00 0.00 N ATOM 180 CA TYR A 16 19.794 1.002 -6.861 1.00 0.00 C ATOM 181 C TYR A 16 20.564 1.960 -7.755 1.00 0.00 C ATOM 182 O TYR A 16 20.638 1.756 -8.964 1.00 0.00 O ATOM 183 CB TYR A 16 18.439 0.694 -7.498 1.00 0.00 C ATOM 184 CG TYR A 16 18.553 -0.534 -8.367 1.00 0.00 C ATOM 185 CD1 TYR A 16 17.433 -1.349 -8.569 1.00 0.00 C ATOM 186 CD2 TYR A 16 19.774 -0.862 -8.967 1.00 0.00 C ATOM 187 CE1 TYR A 16 17.530 -2.486 -9.378 1.00 0.00 C ATOM 188 CE2 TYR A 16 19.872 -2.000 -9.777 1.00 0.00 C ATOM 189 CZ TYR A 16 18.751 -2.815 -9.979 1.00 0.00 C ATOM 190 OH TYR A 16 18.847 -3.936 -10.777 1.00 0.00 O ATOM 0 H TYR A 16 20.376 1.385 -4.882 1.00 0.00 H new ATOM 0 HA TYR A 16 20.364 0.079 -6.756 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.690 0.534 -6.723 1.00 0.00 H new ATOM 0 HB3 TYR A 16 18.105 1.543 -8.094 1.00 0.00 H new ATOM 0 HD1 TYR A 16 16.493 -1.100 -8.100 1.00 0.00 H new ATOM 0 HD2 TYR A 16 20.640 -0.238 -8.805 1.00 0.00 H new ATOM 0 HE1 TYR A 16 16.663 -3.110 -9.539 1.00 0.00 H new ATOM 0 HE2 TYR A 16 20.812 -2.249 -10.246 1.00 0.00 H new ATOM 0 HH TYR A 16 19.763 -4.018 -11.117 1.00 0.00 H new ATOM 200 N LYS A 17 21.136 3.000 -7.150 1.00 0.00 N ATOM 201 CA LYS A 17 21.910 3.989 -7.898 1.00 0.00 C ATOM 202 C LYS A 17 21.010 5.103 -8.419 1.00 0.00 C ATOM 203 O LYS A 17 21.183 5.586 -9.537 1.00 0.00 O ATOM 204 CB LYS A 17 22.628 3.319 -9.070 1.00 0.00 C ATOM 205 CG LYS A 17 23.412 2.110 -8.551 1.00 0.00 C ATOM 206 CD LYS A 17 24.150 1.442 -9.709 1.00 0.00 C ATOM 207 CE LYS A 17 24.988 0.276 -9.179 1.00 0.00 C ATOM 208 NZ LYS A 17 24.085 -0.771 -8.620 1.00 0.00 N1+ ATOM 0 H LYS A 17 21.078 3.179 -6.148 1.00 0.00 H new ATOM 0 HA LYS A 17 22.647 4.424 -7.222 1.00 0.00 H new ATOM 0 HB2 LYS A 17 21.906 3.004 -9.823 1.00 0.00 H new ATOM 0 HB3 LYS A 17 23.303 4.026 -9.552 1.00 0.00 H new ATOM 0 HG2 LYS A 17 24.123 2.426 -7.787 1.00 0.00 H new ATOM 0 HG3 LYS A 17 22.733 1.399 -8.080 1.00 0.00 H new ATOM 0 HD2 LYS A 17 23.436 1.083 -10.450 1.00 0.00 H new ATOM 0 HD3 LYS A 17 24.792 2.166 -10.210 1.00 0.00 H new ATOM 0 HE2 LYS A 17 25.596 -0.143 -9.981 1.00 0.00 H new ATOM 0 HE3 LYS A 17 25.675 0.628 -8.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 24.602 -1.670 -8.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 23.756 -0.479 -7.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 23.266 -0.895 -9.249 1.00 0.00 H new ATOM 222 N CYS A 18 20.048 5.510 -7.602 1.00 0.00 N ATOM 223 CA CYS A 18 19.129 6.571 -7.987 1.00 0.00 C ATOM 224 C CYS A 18 19.746 7.936 -7.730 1.00 0.00 C ATOM 225 O CYS A 18 19.279 8.950 -8.249 1.00 0.00 O ATOM 226 CB CYS A 18 17.839 6.444 -7.191 1.00 0.00 C ATOM 227 SG CYS A 18 16.548 7.453 -7.978 1.00 0.00 S ATOM 0 H CYS A 18 19.884 5.123 -6.672 1.00 0.00 H new ATOM 0 HA CYS A 18 18.918 6.476 -9.052 1.00 0.00 H new ATOM 0 HB2 CYS A 18 17.526 5.401 -7.148 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.998 6.772 -6.164 1.00 0.00 H new ATOM 0 HG CYS A 18 17.077 8.541 -8.454 1.00 0.00 H new ATOM 244 N LYS A 20 21.053 8.408 -4.337 1.00 0.00 N ATOM 245 CA LYS A 20 21.068 8.482 -2.879 1.00 0.00 C ATOM 246 C LYS A 20 21.445 7.134 -2.273 1.00 0.00 C ATOM 247 O LYS A 20 21.323 6.095 -2.919 1.00 0.00 O ATOM 248 CB LYS A 20 19.692 8.910 -2.364 1.00 0.00 C ATOM 249 CG LYS A 20 19.417 10.356 -2.786 1.00 0.00 C ATOM 250 CD LYS A 20 18.004 10.753 -2.358 1.00 0.00 C ATOM 251 CE LYS A 20 17.977 11.007 -0.849 1.00 0.00 C ATOM 252 NZ LYS A 20 16.672 11.617 -0.471 1.00 0.00 N1+ ATOM 0 HA LYS A 20 21.814 9.219 -2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 20 18.921 8.251 -2.763 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.655 8.823 -1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.148 11.024 -2.330 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.523 10.457 -3.866 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.689 11.649 -2.893 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.299 9.963 -2.617 1.00 0.00 H new ATOM 0 HE2 LYS A 20 18.123 10.071 -0.309 1.00 0.00 H new ATOM 0 HE3 LYS A 20 18.795 11.669 -0.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.654 11.790 0.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.551 12.518 -0.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.899 10.970 -0.727 1.00 0.00 H new ATOM 266 N GLY A 21 21.907 7.160 -1.027 1.00 0.00 N ATOM 267 CA GLY A 21 22.300 5.935 -0.342 1.00 0.00 C ATOM 268 C GLY A 21 23.566 6.150 0.479 1.00 0.00 C ATOM 269 O GLY A 21 24.416 6.967 0.123 1.00 0.00 O ATOM 0 H GLY A 21 22.018 8.010 -0.474 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.492 5.603 0.310 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.466 5.143 -1.072 1.00 0.00 H new ATOM 273 N ARG A 22 23.685 5.414 1.578 1.00 0.00 N ATOM 274 CA ARG A 22 24.854 5.533 2.442 1.00 0.00 C ATOM 275 C ARG A 22 25.900 4.484 2.084 1.00 0.00 C ATOM 276 O ARG A 22 27.002 4.482 2.630 1.00 0.00 O ATOM 277 CB ARG A 22 24.436 5.362 3.903 1.00 0.00 C ATOM 278 CG ARG A 22 23.545 6.534 4.317 1.00 0.00 C ATOM 279 CD ARG A 22 23.091 6.343 5.764 1.00 0.00 C ATOM 280 NE ARG A 22 22.177 5.210 5.860 1.00 0.00 N ATOM 281 CZ ARG A 22 21.670 4.835 7.029 1.00 0.00 C ATOM 282 NH1 ARG A 22 21.986 5.485 8.114 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 20.857 3.817 7.089 1.00 0.00 N ATOM 0 H ARG A 22 22.992 4.734 1.890 1.00 0.00 H new ATOM 0 HA ARG A 22 25.290 6.522 2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 22 23.901 4.421 4.032 1.00 0.00 H new ATOM 0 HB3 ARG A 22 25.318 5.318 4.542 1.00 0.00 H new ATOM 0 HG2 ARG A 22 24.090 7.472 4.217 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.679 6.597 3.658 1.00 0.00 H new ATOM 0 HD2 ARG A 22 23.956 6.177 6.405 1.00 0.00 H new ATOM 0 HD3 ARG A 22 22.599 7.248 6.121 1.00 0.00 H new ATOM 0 HE ARG A 22 21.923 4.697 5.016 1.00 0.00 H new ATOM 0 HH11 ARG A 22 22.622 6.281 8.065 1.00 0.00 H new ATOM 0 HH12 ARG A 22 21.597 5.198 9.012 1.00 0.00 H new ATOM 0 HH21 ARG A 22 20.611 3.310 6.239 1.00 0.00 H new ATOM 0 HH22 ARG A 22 20.467 3.528 7.986 1.00 0.00 H new ATOM 297 N GLY A 23 25.547 3.595 1.162 1.00 0.00 N ATOM 298 CA GLY A 23 26.465 2.546 0.738 1.00 0.00 C ATOM 299 C GLY A 23 27.467 3.074 -0.284 1.00 0.00 C ATOM 300 O GLY A 23 27.234 4.100 -0.922 1.00 0.00 O ATOM 0 H GLY A 23 24.639 3.580 0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.997 2.152 1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.902 1.718 0.306 1.00 0.00 H new ATOM 304 N PRO A 24 28.567 2.392 -0.444 1.00 0.00 N ATOM 305 CA PRO A 24 29.632 2.789 -1.405 1.00 0.00 C ATOM 306 C PRO A 24 29.198 2.587 -2.854 1.00 0.00 C ATOM 307 O PRO A 24 28.495 1.631 -3.178 1.00 0.00 O ATOM 308 CB PRO A 24 30.808 1.877 -1.046 1.00 0.00 C ATOM 309 CG PRO A 24 30.195 0.681 -0.397 1.00 0.00 C ATOM 310 CD PRO A 24 28.908 1.157 0.275 1.00 0.00 C ATOM 0 HA PRO A 24 29.879 3.848 -1.331 1.00 0.00 H new ATOM 0 HB2 PRO A 24 31.373 1.596 -1.935 1.00 0.00 H new ATOM 0 HB3 PRO A 24 31.503 2.378 -0.372 1.00 0.00 H new ATOM 0 HG2 PRO A 24 29.983 -0.093 -1.134 1.00 0.00 H new ATOM 0 HG3 PRO A 24 30.876 0.246 0.335 1.00 0.00 H new ATOM 0 HD2 PRO A 24 28.115 0.414 0.190 1.00 0.00 H new ATOM 0 HD3 PRO A 24 29.058 1.343 1.338 1.00 0.00 H new ATOM 318 N GLY A 25 29.627 3.495 -3.722 1.00 0.00 N ATOM 319 CA GLY A 25 29.286 3.412 -5.138 1.00 0.00 C ATOM 320 C GLY A 25 27.787 3.610 -5.346 1.00 0.00 C ATOM 321 O GLY A 25 27.052 3.896 -4.402 1.00 0.00 O ATOM 0 H GLY A 25 30.209 4.294 -3.472 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.838 4.169 -5.695 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.588 2.442 -5.533 1.00 0.00 H new ATOM 325 N GLY A 26 27.342 3.452 -6.589 1.00 0.00 N ATOM 326 CA GLY A 26 25.926 3.612 -6.907 1.00 0.00 C ATOM 327 C GLY A 26 25.478 5.052 -6.691 1.00 0.00 C ATOM 328 O GLY A 26 24.314 5.308 -6.389 1.00 0.00 O ATOM 0 H GLY A 26 27.934 3.216 -7.385 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.747 3.323 -7.943 1.00 0.00 H new ATOM 0 HA3 GLY A 26 25.332 2.945 -6.283 1.00 0.00 H new ATOM 332 N CYS A 27 26.410 5.989 -6.844 1.00 0.00 N ATOM 333 CA CYS A 27 26.095 7.401 -6.658 1.00 0.00 C ATOM 334 C CYS A 27 25.409 7.624 -5.314 1.00 0.00 C ATOM 335 O CYS A 27 24.871 8.700 -5.052 1.00 0.00 O ATOM 336 CB CYS A 27 25.183 7.888 -7.788 1.00 0.00 C ATOM 337 SG CYS A 27 23.460 7.498 -7.387 1.00 0.00 S ATOM 0 H CYS A 27 27.380 5.798 -7.094 1.00 0.00 H new ATOM 0 HA CYS A 27 27.026 7.967 -6.676 1.00 0.00 H new ATOM 0 HB2 CYS A 27 25.301 8.963 -7.927 1.00 0.00 H new ATOM 0 HB3 CYS A 27 25.465 7.413 -8.727 1.00 0.00 H new ATOM 0 HG CYS A 27 23.413 6.391 -6.707 1.00 0.00 H new