USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 145 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.0107 K(o=-0.011,f=-0.9) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.859 2.018 -1.732 1.00 0.00 N ATOM 2 CA GLY A 1 -10.429 1.652 -1.929 1.00 0.00 C ATOM 3 C GLY A 1 -9.688 1.468 -0.619 1.00 0.00 C ATOM 4 O GLY A 1 -10.165 0.773 0.278 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.319 2.132 -2.658 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.339 1.267 -1.197 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.919 2.912 -1.204 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.370 0.730 -2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.937 2.428 -2.515 1.00 0.00 H new ATOM 10 N ARG A 2 -8.521 2.093 -0.509 1.00 0.00 N ATOM 11 CA ARG A 2 -7.710 1.997 0.700 1.00 0.00 C ATOM 12 C ARG A 2 -7.254 0.561 0.941 1.00 0.00 C ATOM 13 O ARG A 2 -8.067 -0.362 0.977 1.00 0.00 O ATOM 14 CB ARG A 2 -8.497 2.509 1.910 1.00 0.00 C ATOM 15 CG ARG A 2 -8.193 3.956 2.263 1.00 0.00 C ATOM 16 CD ARG A 2 -9.190 4.907 1.623 1.00 0.00 C ATOM 17 NE ARG A 2 -8.917 5.114 0.202 1.00 0.00 N ATOM 18 CZ ARG A 2 -9.470 6.083 -0.525 1.00 0.00 C ATOM 19 NH1 ARG A 2 -10.326 6.932 0.030 1.00 0.00 N ATOM 20 NH2 ARG A 2 -9.166 6.203 -1.810 1.00 0.00 N ATOM 0 H ARG A 2 -8.115 2.673 -1.243 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.825 2.618 0.563 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.564 2.409 1.709 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.275 1.879 2.771 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.214 4.080 3.346 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.185 4.208 1.933 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.198 4.510 1.744 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.160 5.866 2.141 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.265 4.479 -0.259 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.563 6.844 1.018 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.747 7.672 -0.532 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.509 5.553 -2.241 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.589 6.945 -2.367 1.00 0.00 H new ATOM 34 N MET A 3 -5.946 0.382 1.106 1.00 0.00 N ATOM 35 CA MET A 3 -5.370 -0.941 1.348 1.00 0.00 C ATOM 36 C MET A 3 -5.862 -1.948 0.312 1.00 0.00 C ATOM 37 O MET A 3 -6.426 -2.986 0.658 1.00 0.00 O ATOM 38 CB MET A 3 -5.709 -1.437 2.760 1.00 0.00 C ATOM 39 CG MET A 3 -6.121 -0.334 3.722 1.00 0.00 C ATOM 40 SD MET A 3 -4.877 0.962 3.868 1.00 0.00 S ATOM 41 CE MET A 3 -5.462 1.835 5.319 1.00 0.00 C ATOM 0 H MET A 3 -5.262 1.138 1.077 1.00 0.00 H new ATOM 0 HA MET A 3 -4.287 -0.850 1.260 1.00 0.00 H new ATOM 0 HB2 MET A 3 -6.516 -2.167 2.693 1.00 0.00 H new ATOM 0 HB3 MET A 3 -4.842 -1.956 3.169 1.00 0.00 H new ATOM 0 HG2 MET A 3 -7.060 0.105 3.384 1.00 0.00 H new ATOM 0 HG3 MET A 3 -6.307 -0.766 4.705 1.00 0.00 H new ATOM 0 HE1 MET A 3 -4.793 2.668 5.537 1.00 0.00 H new ATOM 0 HE2 MET A 3 -6.467 2.215 5.134 1.00 0.00 H new ATOM 0 HE3 MET A 3 -5.482 1.154 6.170 1.00 0.00 H new ATOM 51 N LEU A 4 -5.642 -1.637 -0.960 1.00 0.00 N ATOM 52 CA LEU A 4 -6.063 -2.519 -2.040 1.00 0.00 C ATOM 53 C LEU A 4 -5.601 -2.006 -3.390 1.00 0.00 C ATOM 54 O LEU A 4 -4.970 -2.727 -4.164 1.00 0.00 O ATOM 55 CB LEU A 4 -7.584 -2.698 -2.030 1.00 0.00 C ATOM 56 CG LEU A 4 -8.065 -4.142 -2.184 1.00 0.00 C ATOM 57 CD1 LEU A 4 -7.479 -4.766 -3.441 1.00 0.00 C ATOM 58 CD2 LEU A 4 -7.694 -4.961 -0.957 1.00 0.00 C ATOM 0 H LEU A 4 -5.176 -0.783 -1.267 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.595 -3.489 -1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.976 -2.298 -1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.011 -2.101 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.151 -4.136 -2.277 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.831 -5.793 -3.535 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.794 -4.193 -4.313 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.391 -4.760 -3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.044 -5.985 -1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.611 -4.960 -0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.161 -4.525 -0.074 1.00 0.00 H new ATOM 70 N PRO A 5 -5.926 -0.758 -3.690 1.00 0.00 N ATOM 71 CA PRO A 5 -5.583 -0.107 -4.946 1.00 0.00 C ATOM 72 C PRO A 5 -4.170 0.458 -4.904 1.00 0.00 C ATOM 73 O PRO A 5 -3.603 0.837 -5.929 1.00 0.00 O ATOM 74 CB PRO A 5 -6.645 1.010 -5.034 1.00 0.00 C ATOM 75 CG PRO A 5 -7.560 0.743 -3.875 1.00 0.00 C ATOM 76 CD PRO A 5 -6.683 0.146 -2.844 1.00 0.00 C ATOM 0 HA PRO A 5 -5.588 -0.776 -5.807 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.190 1.998 -4.962 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.182 0.974 -5.982 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.026 1.661 -3.517 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.366 0.064 -4.153 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.054 0.884 -2.347 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.241 -0.374 -2.065 1.00 0.00 H new ATOM 84 N GLN A 6 -3.605 0.493 -3.699 1.00 0.00 N ATOM 85 CA GLN A 6 -2.253 0.986 -3.495 1.00 0.00 C ATOM 86 C GLN A 6 -1.437 0.010 -2.643 1.00 0.00 C ATOM 87 O GLN A 6 -0.291 0.292 -2.299 1.00 0.00 O ATOM 88 CB GLN A 6 -2.283 2.362 -2.829 1.00 0.00 C ATOM 89 CG GLN A 6 -0.946 3.083 -2.865 1.00 0.00 C ATOM 90 CD GLN A 6 -1.042 4.515 -2.379 1.00 0.00 C ATOM 91 OE1 GLN A 6 -2.071 5.171 -2.539 1.00 0.00 O ATOM 92 NE2 GLN A 6 0.036 5.009 -1.780 1.00 0.00 N ATOM 0 H GLN A 6 -4.070 0.182 -2.846 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.775 1.074 -4.471 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.033 2.980 -3.323 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.597 2.248 -1.792 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.229 2.541 -2.248 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.560 3.074 -3.884 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.868 4.430 -1.668 1.00 0.00 H new ATOM 0 HE22 GLN A 6 0.032 5.968 -1.432 1.00 0.00 H new ATOM 101 N LEU A 7 -2.028 -1.142 -2.302 1.00 0.00 N ATOM 102 CA LEU A 7 -1.337 -2.141 -1.492 1.00 0.00 C ATOM 103 C LEU A 7 -0.022 -2.565 -2.141 1.00 0.00 C ATOM 104 O LEU A 7 0.887 -3.049 -1.467 1.00 0.00 O ATOM 105 CB LEU A 7 -2.233 -3.365 -1.285 1.00 0.00 C ATOM 106 CG LEU A 7 -1.579 -4.530 -0.537 1.00 0.00 C ATOM 107 CD1 LEU A 7 -2.610 -5.276 0.296 1.00 0.00 C ATOM 108 CD2 LEU A 7 -0.898 -5.475 -1.516 1.00 0.00 C ATOM 0 H LEU A 7 -2.976 -1.400 -2.574 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.111 -1.691 -0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.123 -3.056 -0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.566 -3.721 -2.260 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.822 -4.126 0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.127 -6.100 0.820 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.053 -4.594 1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.390 -5.669 -0.356 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.438 -6.297 -0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.637 -5.871 -2.213 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.131 -4.934 -2.070 1.00 0.00 H new ATOM 120 N VAL A 8 0.078 -2.371 -3.451 1.00 0.00 N ATOM 121 CA VAL A 8 1.289 -2.728 -4.186 1.00 0.00 C ATOM 122 C VAL A 8 2.281 -1.581 -4.163 1.00 0.00 C ATOM 123 O VAL A 8 3.342 -1.662 -3.538 1.00 0.00 O ATOM 124 CB VAL A 8 1.003 -3.130 -5.655 1.00 0.00 C ATOM 125 CG1 VAL A 8 1.043 -4.642 -5.809 1.00 0.00 C ATOM 126 CG2 VAL A 8 -0.334 -2.581 -6.141 1.00 0.00 C ATOM 0 H VAL A 8 -0.662 -1.969 -4.026 1.00 0.00 H new ATOM 0 HA VAL A 8 1.711 -3.598 -3.682 1.00 0.00 H new ATOM 0 HB VAL A 8 1.784 -2.690 -6.275 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.840 -4.908 -6.847 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.029 -5.011 -5.526 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.289 -5.093 -5.165 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.498 -2.885 -7.175 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.137 -2.973 -5.516 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.324 -1.493 -6.080 1.00 0.00 H new ATOM 136 N CYS A 9 1.922 -0.502 -4.828 1.00 0.00 N ATOM 137 CA CYS A 9 2.775 0.672 -4.862 1.00 0.00 C ATOM 138 C CYS A 9 3.131 1.076 -3.449 1.00 0.00 C ATOM 139 O CYS A 9 4.277 1.448 -3.167 1.00 0.00 O ATOM 140 CB CYS A 9 2.095 1.827 -5.600 1.00 0.00 C ATOM 141 SG CYS A 9 2.285 1.767 -7.397 1.00 0.00 S ATOM 0 H CYS A 9 1.050 -0.412 -5.350 1.00 0.00 H new ATOM 0 HA CYS A 9 3.687 0.428 -5.406 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.032 1.824 -5.357 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.503 2.769 -5.233 1.00 0.00 H new ATOM 0 HG CYS A 9 1.675 2.783 -7.932 1.00 0.00 H new ATOM 147 N ARG A 10 2.178 0.954 -2.530 1.00 0.00 N ATOM 148 CA ARG A 10 2.503 1.274 -1.165 1.00 0.00 C ATOM 149 C ARG A 10 3.498 0.267 -0.675 1.00 0.00 C ATOM 150 O ARG A 10 4.487 0.642 -0.127 1.00 0.00 O ATOM 151 CB ARG A 10 1.321 1.325 -0.215 1.00 0.00 C ATOM 152 CG ARG A 10 1.771 1.677 1.201 1.00 0.00 C ATOM 153 CD ARG A 10 1.423 0.569 2.183 1.00 0.00 C ATOM 154 NE ARG A 10 0.063 0.698 2.695 1.00 0.00 N ATOM 155 CZ ARG A 10 -0.274 1.476 3.722 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.645 2.207 4.343 1.00 0.00 N ATOM 157 NH2 ARG A 10 -1.535 1.525 4.128 1.00 0.00 N ATOM 0 H ARG A 10 1.220 0.649 -2.703 1.00 0.00 H new ATOM 0 HA ARG A 10 2.904 2.288 -1.171 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.600 2.064 -0.565 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.812 0.361 -0.210 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.847 1.849 1.211 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.296 2.607 1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.535 -0.398 1.693 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.127 0.588 3.015 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.674 0.160 2.239 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.617 2.175 4.034 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.379 2.800 5.129 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.245 0.967 3.654 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.795 2.120 4.914 1.00 0.00 H new ATOM 171 N LEU A 11 3.248 -1.013 -0.938 1.00 0.00 N ATOM 172 CA LEU A 11 4.156 -2.090 -0.563 1.00 0.00 C ATOM 173 C LEU A 11 5.548 -1.542 -0.565 1.00 0.00 C ATOM 174 O LEU A 11 6.335 -1.763 0.363 1.00 0.00 O ATOM 175 CB LEU A 11 4.039 -3.275 -1.526 1.00 0.00 C ATOM 176 CG LEU A 11 4.175 -4.654 -0.876 1.00 0.00 C ATOM 177 CD1 LEU A 11 3.753 -5.745 -1.847 1.00 0.00 C ATOM 178 CD2 LEU A 11 5.603 -4.883 -0.403 1.00 0.00 C ATOM 0 H LEU A 11 2.407 -1.332 -1.419 1.00 0.00 H new ATOM 0 HA LEU A 11 3.898 -2.460 0.429 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.073 -3.221 -2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.805 -3.176 -2.295 1.00 0.00 H new ATOM 0 HG LEU A 11 3.516 -4.692 -0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.856 -6.719 -1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.714 -5.592 -2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.386 -5.708 -2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.681 -5.868 0.056 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.282 -4.825 -1.254 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.871 -4.120 0.328 1.00 0.00 H new ATOM 190 N VAL A 12 5.814 -0.721 -1.567 1.00 0.00 N ATOM 191 CA VAL A 12 7.077 -0.054 -1.605 1.00 0.00 C ATOM 192 C VAL A 12 7.133 0.844 -0.383 1.00 0.00 C ATOM 193 O VAL A 12 8.053 0.786 0.441 1.00 0.00 O ATOM 194 CB VAL A 12 7.284 0.769 -2.891 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.666 1.402 -2.903 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.077 -0.103 -4.120 1.00 0.00 C ATOM 0 H VAL A 12 5.182 -0.512 -2.340 1.00 0.00 H new ATOM 0 HA VAL A 12 7.877 -0.794 -1.602 1.00 0.00 H new ATOM 0 HB VAL A 12 6.544 1.569 -2.913 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.794 1.979 -3.819 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.772 2.061 -2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.425 0.621 -2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.227 0.494 -5.019 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.792 -0.926 -4.107 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.063 -0.504 -4.115 1.00 0.00 H new ATOM 206 N LEU A 13 6.079 1.628 -0.233 1.00 0.00 N ATOM 207 CA LEU A 13 5.949 2.487 0.924 1.00 0.00 C ATOM 208 C LEU A 13 5.421 1.717 2.140 1.00 0.00 C ATOM 209 O LEU A 13 5.290 2.282 3.224 1.00 0.00 O ATOM 210 CB LEU A 13 5.109 3.729 0.650 1.00 0.00 C ATOM 211 CG LEU A 13 4.948 4.112 -0.824 1.00 0.00 C ATOM 212 CD1 LEU A 13 3.922 5.225 -0.976 1.00 0.00 C ATOM 213 CD2 LEU A 13 6.284 4.535 -1.413 1.00 0.00 C ATOM 0 H LEU A 13 5.306 1.685 -0.896 1.00 0.00 H new ATOM 0 HA LEU A 13 6.954 2.838 1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.118 3.576 1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.556 4.571 1.178 1.00 0.00 H new ATOM 0 HG LEU A 13 4.592 3.239 -1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.820 5.485 -2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.960 4.888 -0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.250 6.101 -0.417 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.151 4.804 -2.461 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.668 5.395 -0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.993 3.710 -1.337 1.00 0.00 H new ATOM 225 N ARG A 14 5.178 0.411 1.986 1.00 0.00 N ATOM 226 CA ARG A 14 4.754 -0.395 3.103 1.00 0.00 C ATOM 227 C ARG A 14 5.947 -0.411 4.040 1.00 0.00 C ATOM 228 O ARG A 14 5.833 -0.333 5.263 1.00 0.00 O ATOM 229 CB ARG A 14 4.383 -1.818 2.681 1.00 0.00 C ATOM 230 CG ARG A 14 4.221 -2.780 3.848 1.00 0.00 C ATOM 231 CD ARG A 14 5.513 -3.524 4.142 1.00 0.00 C ATOM 232 NE ARG A 14 5.642 -4.738 3.339 1.00 0.00 N ATOM 233 CZ ARG A 14 6.757 -5.460 3.264 1.00 0.00 C ATOM 234 NH1 ARG A 14 7.840 -5.093 3.937 1.00 0.00 N ATOM 235 NH2 ARG A 14 6.790 -6.554 2.515 1.00 0.00 N ATOM 0 H ARG A 14 5.270 -0.093 1.104 1.00 0.00 H new ATOM 0 HA ARG A 14 3.856 0.014 3.567 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.452 -1.788 2.114 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.152 -2.201 2.010 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.908 -2.228 4.735 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.431 -3.496 3.623 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.361 -2.868 3.946 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.549 -3.784 5.200 1.00 0.00 H new ATOM 0 HE ARG A 14 4.831 -5.050 2.805 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.821 -4.253 4.516 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.692 -5.651 3.876 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.960 -6.842 1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.645 -7.107 2.458 1.00 0.00 H new ATOM 249 N CYS A 15 7.111 -0.465 3.383 1.00 0.00 N ATOM 250 CA CYS A 15 8.408 -0.436 4.033 1.00 0.00 C ATOM 251 C CYS A 15 8.891 1.009 4.171 1.00 0.00 C ATOM 252 O CYS A 15 9.825 1.289 4.923 1.00 0.00 O ATOM 253 CB CYS A 15 9.413 -1.223 3.196 1.00 0.00 C ATOM 254 SG CYS A 15 10.129 -2.653 4.040 1.00 0.00 S ATOM 0 H CYS A 15 7.169 -0.531 2.367 1.00 0.00 H new ATOM 0 HA CYS A 15 8.320 -0.883 5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.921 -1.563 2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.219 -0.554 2.893 1.00 0.00 H new ATOM 0 HG CYS A 15 10.965 -3.252 3.245 1.00 0.00 H new ATOM 260 N SER A 16 8.260 1.914 3.407 1.00 0.00 N ATOM 261 CA SER A 16 8.624 3.338 3.395 1.00 0.00 C ATOM 262 C SER A 16 9.242 3.779 4.723 1.00 0.00 C ATOM 263 O SER A 16 8.533 3.729 5.751 1.00 0.00 O ATOM 264 CB SER A 16 7.394 4.212 3.118 1.00 0.00 C ATOM 265 OG SER A 16 7.536 5.499 3.697 1.00 0.00 O ATOM 266 OXT SER A 16 10.429 4.166 4.723 1.00 0.00 O ATOM 0 H SER A 16 7.487 1.680 2.784 1.00 0.00 H new ATOM 0 HA SER A 16 9.360 3.464 2.601 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.249 4.309 2.042 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.503 3.727 3.518 1.00 0.00 H new ATOM 0 HG SER A 16 6.738 6.035 3.503 1.00 0.00 H new TER 272 SER A 16