USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 164 hydrogens (5 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 100:sc= 1.13 USER MOD Single : A 13 GLN : amide:sc= -0.211 K(o=-0.21,f=-1.8!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 14.690 0.754 -15.471 1.00 0.00 C HETATM 2 O ACE A 1 15.003 1.282 -16.522 1.00 0.00 O HETATM 3 CH3 ACE A 1 13.349 0.035 -15.316 1.00 0.00 C HETATM 0 H1 ACE A 1 13.524 -1.010 -15.062 1.00 0.00 H new HETATM 0 H2 ACE A 1 12.771 0.509 -14.523 1.00 0.00 H new HETATM 0 H3 ACE A 1 12.795 0.093 -16.253 1.00 0.00 H new ATOM 7 N GLY A 2 15.484 0.778 -14.430 1.00 0.00 N ATOM 8 CA GLY A 2 16.808 1.461 -14.506 1.00 0.00 C ATOM 9 C GLY A 2 17.436 1.519 -13.113 1.00 0.00 C ATOM 10 O GLY A 2 16.787 1.252 -12.119 1.00 0.00 O ATOM 0 H GLY A 2 15.270 0.352 -13.528 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.466 0.926 -15.191 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.686 2.469 -14.903 1.00 0.00 H new ATOM 14 N VAL A 3 18.697 1.867 -13.035 1.00 0.00 N ATOM 15 CA VAL A 3 19.378 1.946 -11.708 1.00 0.00 C ATOM 16 C VAL A 3 18.695 3.015 -10.842 1.00 0.00 C ATOM 17 O VAL A 3 18.710 2.940 -9.627 1.00 0.00 O ATOM 18 CB VAL A 3 20.859 2.296 -11.919 1.00 0.00 C ATOM 19 CG1 VAL A 3 20.984 3.658 -12.611 1.00 0.00 C ATOM 20 CG2 VAL A 3 21.579 2.343 -10.567 1.00 0.00 C ATOM 0 H VAL A 3 19.284 2.100 -13.836 1.00 0.00 H new ATOM 0 HA VAL A 3 19.308 0.985 -11.198 1.00 0.00 H new ATOM 0 HB VAL A 3 21.315 1.531 -12.547 1.00 0.00 H new ATOM 0 HG11 VAL A 3 22.038 3.897 -12.756 1.00 0.00 H new ATOM 0 HG12 VAL A 3 20.484 3.622 -13.579 1.00 0.00 H new ATOM 0 HG13 VAL A 3 20.520 4.425 -11.991 1.00 0.00 H new ATOM 0 HG21 VAL A 3 22.629 2.592 -10.722 1.00 0.00 H new ATOM 0 HG22 VAL A 3 21.116 3.101 -9.935 1.00 0.00 H new ATOM 0 HG23 VAL A 3 21.505 1.370 -10.081 1.00 0.00 H new ATOM 30 N SER A 4 18.100 4.006 -11.459 1.00 0.00 N ATOM 31 CA SER A 4 17.417 5.081 -10.680 1.00 0.00 C ATOM 32 C SER A 4 16.286 4.475 -9.845 1.00 0.00 C ATOM 33 O SER A 4 16.163 4.746 -8.664 1.00 0.00 O ATOM 34 CB SER A 4 16.841 6.119 -11.644 1.00 0.00 C ATOM 35 OG SER A 4 16.078 7.067 -10.912 1.00 0.00 O ATOM 0 H SER A 4 18.059 4.116 -12.472 1.00 0.00 H new ATOM 0 HA SER A 4 18.137 5.559 -10.016 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.647 6.620 -12.181 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.215 5.631 -12.391 1.00 0.00 H new ATOM 0 HG SER A 4 15.709 7.735 -11.527 1.00 0.00 H new ATOM 41 N GLU A 5 15.461 3.656 -10.449 1.00 0.00 N ATOM 42 CA GLU A 5 14.337 3.027 -9.695 1.00 0.00 C ATOM 43 C GLU A 5 14.904 2.131 -8.591 1.00 0.00 C ATOM 44 O GLU A 5 14.315 1.982 -7.536 1.00 0.00 O ATOM 45 CB GLU A 5 13.490 2.182 -10.650 1.00 0.00 C ATOM 46 CG GLU A 5 12.615 3.101 -11.505 1.00 0.00 C ATOM 47 CD GLU A 5 11.462 3.641 -10.659 1.00 0.00 C ATOM 48 OE1 GLU A 5 10.517 2.901 -10.438 1.00 0.00 O ATOM 49 OE2 GLU A 5 11.542 4.786 -10.244 1.00 0.00 O ATOM 0 H GLU A 5 15.519 3.396 -11.434 1.00 0.00 H new ATOM 0 HA GLU A 5 13.717 3.806 -9.251 1.00 0.00 H new ATOM 0 HB2 GLU A 5 14.135 1.579 -11.289 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.866 1.491 -10.084 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.210 3.926 -11.897 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.225 2.554 -12.363 1.00 0.00 H new ATOM 56 N LEU A 6 16.044 1.537 -8.830 1.00 0.00 N ATOM 57 CA LEU A 6 16.665 0.647 -7.803 1.00 0.00 C ATOM 58 C LEU A 6 17.192 1.491 -6.637 1.00 0.00 C ATOM 59 O LEU A 6 17.315 1.012 -5.526 1.00 0.00 O ATOM 60 CB LEU A 6 17.824 -0.128 -8.437 1.00 0.00 C ATOM 61 CG LEU A 6 17.339 -1.513 -8.870 1.00 0.00 C ATOM 62 CD1 LEU A 6 16.559 -1.396 -10.180 1.00 0.00 C ATOM 63 CD2 LEU A 6 18.546 -2.431 -9.077 1.00 0.00 C ATOM 0 H LEU A 6 16.574 1.630 -9.696 1.00 0.00 H new ATOM 0 HA LEU A 6 15.917 -0.053 -7.431 1.00 0.00 H new ATOM 0 HB2 LEU A 6 18.212 0.418 -9.297 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.643 -0.225 -7.724 1.00 0.00 H new ATOM 0 HG LEU A 6 16.691 -1.929 -8.098 1.00 0.00 H new ATOM 0 HD11 LEU A 6 16.214 -2.383 -10.487 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.700 -0.740 -10.035 1.00 0.00 H new ATOM 0 HD13 LEU A 6 17.206 -0.981 -10.953 1.00 0.00 H new ATOM 0 HD21 LEU A 6 18.203 -3.419 -9.386 1.00 0.00 H new ATOM 0 HD22 LEU A 6 19.192 -2.014 -9.849 1.00 0.00 H new ATOM 0 HD23 LEU A 6 19.103 -2.515 -8.144 1.00 0.00 H new ATOM 75 N LEU A 7 17.508 2.739 -6.882 1.00 0.00 N ATOM 76 CA LEU A 7 18.032 3.613 -5.792 1.00 0.00 C ATOM 77 C LEU A 7 16.914 3.923 -4.793 1.00 0.00 C ATOM 78 O LEU A 7 17.104 3.845 -3.594 1.00 0.00 O ATOM 79 CB LEU A 7 18.550 4.920 -6.396 1.00 0.00 C ATOM 80 CG LEU A 7 19.456 5.628 -5.386 1.00 0.00 C ATOM 81 CD1 LEU A 7 20.912 5.241 -5.650 1.00 0.00 C ATOM 82 CD2 LEU A 7 19.299 7.143 -5.533 1.00 0.00 C ATOM 0 H LEU A 7 17.425 3.189 -7.793 1.00 0.00 H new ATOM 0 HA LEU A 7 18.843 3.099 -5.276 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.102 4.715 -7.314 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.713 5.565 -6.664 1.00 0.00 H new ATOM 0 HG LEU A 7 19.176 5.329 -4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.558 5.745 -4.931 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.026 4.162 -5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 7 21.191 5.540 -6.660 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.944 7.647 -4.814 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.579 7.441 -6.543 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.262 7.421 -5.347 1.00 0.00 H new ATOM 94 N ILE A 8 15.753 4.280 -5.280 1.00 0.00 N ATOM 95 CA ILE A 8 14.617 4.604 -4.367 1.00 0.00 C ATOM 96 C ILE A 8 14.159 3.335 -3.640 1.00 0.00 C ATOM 97 O ILE A 8 13.727 3.385 -2.504 1.00 0.00 O ATOM 98 CB ILE A 8 13.456 5.175 -5.183 1.00 0.00 C ATOM 99 CG1 ILE A 8 13.954 6.363 -6.028 1.00 0.00 C ATOM 100 CG2 ILE A 8 12.350 5.646 -4.234 1.00 0.00 C ATOM 101 CD1 ILE A 8 13.536 6.170 -7.488 1.00 0.00 C ATOM 0 H ILE A 8 15.543 4.361 -6.275 1.00 0.00 H new ATOM 0 HA ILE A 8 14.942 5.340 -3.632 1.00 0.00 H new ATOM 0 HB ILE A 8 13.062 4.403 -5.844 1.00 0.00 H new ATOM 0 HG12 ILE A 8 13.541 7.295 -5.642 1.00 0.00 H new ATOM 0 HG13 ILE A 8 15.039 6.442 -5.958 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.522 6.053 -4.814 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.997 4.803 -3.640 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.743 6.417 -3.572 1.00 0.00 H new ATOM 0 HD11 ILE A 8 13.890 7.012 -8.082 1.00 0.00 H new ATOM 0 HD12 ILE A 8 13.970 5.247 -7.872 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.449 6.113 -7.551 1.00 0.00 H new ATOM 113 N SER A 9 14.252 2.202 -4.288 1.00 0.00 N ATOM 114 CA SER A 9 13.822 0.926 -3.641 1.00 0.00 C ATOM 115 C SER A 9 14.861 0.494 -2.603 1.00 0.00 C ATOM 116 O SER A 9 14.545 -0.188 -1.646 1.00 0.00 O ATOM 117 CB SER A 9 13.686 -0.162 -4.707 1.00 0.00 C ATOM 118 OG SER A 9 12.920 -1.239 -4.183 1.00 0.00 O ATOM 0 H SER A 9 14.608 2.105 -5.239 1.00 0.00 H new ATOM 0 HA SER A 9 12.863 1.079 -3.147 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.204 0.243 -5.597 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.671 -0.515 -5.011 1.00 0.00 H new ATOM 0 HG SER A 9 12.829 -1.938 -4.864 1.00 0.00 H new ATOM 124 N THR A 10 16.098 0.883 -2.786 1.00 0.00 N ATOM 125 CA THR A 10 17.165 0.494 -1.815 1.00 0.00 C ATOM 126 C THR A 10 17.193 1.480 -0.641 1.00 0.00 C ATOM 127 O THR A 10 17.671 1.158 0.431 1.00 0.00 O ATOM 128 CB THR A 10 18.521 0.506 -2.521 1.00 0.00 C ATOM 129 OG1 THR A 10 18.441 -0.265 -3.712 1.00 0.00 O ATOM 130 CG2 THR A 10 19.586 -0.087 -1.599 1.00 0.00 C ATOM 0 H THR A 10 16.415 1.455 -3.569 1.00 0.00 H new ATOM 0 HA THR A 10 16.955 -0.506 -1.435 1.00 0.00 H new ATOM 0 HB THR A 10 18.791 1.533 -2.769 1.00 0.00 H new ATOM 0 HG1 THR A 10 18.330 0.332 -4.481 1.00 0.00 H new ATOM 0 HG21 THR A 10 20.551 -0.077 -2.105 1.00 0.00 H new ATOM 0 HG22 THR A 10 19.648 0.506 -0.687 1.00 0.00 H new ATOM 0 HG23 THR A 10 19.319 -1.113 -1.347 1.00 0.00 H new ATOM 138 N ALA A 11 16.693 2.677 -0.833 1.00 0.00 N ATOM 139 CA ALA A 11 16.698 3.681 0.273 1.00 0.00 C ATOM 140 C ALA A 11 15.601 3.342 1.287 1.00 0.00 C ATOM 141 O ALA A 11 15.789 3.478 2.481 1.00 0.00 O ATOM 142 CB ALA A 11 16.443 5.075 -0.305 1.00 0.00 C ATOM 0 H ALA A 11 16.282 3.001 -1.709 1.00 0.00 H new ATOM 0 HA ALA A 11 17.667 3.662 0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.446 5.809 0.501 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.226 5.320 -1.023 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.475 5.090 -0.805 1.00 0.00 H new ATOM 148 N VAL A 12 14.459 2.908 0.818 1.00 0.00 N ATOM 149 CA VAL A 12 13.343 2.564 1.751 1.00 0.00 C ATOM 150 C VAL A 12 13.561 1.160 2.321 1.00 0.00 C ATOM 151 O VAL A 12 13.310 0.910 3.486 1.00 0.00 O ATOM 152 CB VAL A 12 12.015 2.607 0.993 1.00 0.00 C ATOM 153 CG1 VAL A 12 10.858 2.408 1.975 1.00 0.00 C ATOM 154 CG2 VAL A 12 11.866 3.965 0.302 1.00 0.00 C ATOM 0 H VAL A 12 14.251 2.777 -0.172 1.00 0.00 H new ATOM 0 HA VAL A 12 13.320 3.285 2.568 1.00 0.00 H new ATOM 0 HB VAL A 12 11.999 1.813 0.246 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.912 2.439 1.434 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.962 1.442 2.469 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.875 3.201 2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.920 3.996 -0.238 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.883 4.758 1.050 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.689 4.109 -0.398 1.00 0.00 H new ATOM 164 N GLN A 13 14.026 0.246 1.510 1.00 0.00 N ATOM 165 CA GLN A 13 14.264 -1.145 1.998 1.00 0.00 C ATOM 166 C GLN A 13 15.507 -1.175 2.894 1.00 0.00 C ATOM 167 O GLN A 13 15.650 -2.043 3.735 1.00 0.00 O ATOM 168 CB GLN A 13 14.474 -2.076 0.802 1.00 0.00 C ATOM 169 CG GLN A 13 13.136 -2.314 0.097 1.00 0.00 C ATOM 170 CD GLN A 13 13.086 -3.747 -0.436 1.00 0.00 C ATOM 171 OE1 GLN A 13 13.635 -4.651 0.164 1.00 0.00 O ATOM 172 NE2 GLN A 13 12.445 -3.996 -1.545 1.00 0.00 N ATOM 0 H GLN A 13 14.252 0.403 0.528 1.00 0.00 H new ATOM 0 HA GLN A 13 13.399 -1.478 2.572 1.00 0.00 H new ATOM 0 HB2 GLN A 13 15.190 -1.637 0.107 1.00 0.00 H new ATOM 0 HB3 GLN A 13 14.895 -3.025 1.136 1.00 0.00 H new ATOM 0 HG2 GLN A 13 12.312 -2.144 0.791 1.00 0.00 H new ATOM 0 HG3 GLN A 13 13.014 -1.606 -0.722 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.984 -3.238 -2.049 1.00 0.00 H new ATOM 0 HE22 GLN A 13 12.405 -4.948 -1.908 1.00 0.00 H new ATOM 181 N GLY A 14 16.407 -0.239 2.718 1.00 0.00 N ATOM 182 CA GLY A 14 17.643 -0.213 3.554 1.00 0.00 C ATOM 183 C GLY A 14 17.324 0.366 4.934 1.00 0.00 C ATOM 184 O GLY A 14 17.760 -0.149 5.946 1.00 0.00 O ATOM 0 H GLY A 14 16.337 0.510 2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.045 -1.221 3.657 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.410 0.388 3.066 1.00 0.00 H new ATOM 188 N ILE A 15 16.570 1.435 4.979 1.00 0.00 N ATOM 189 CA ILE A 15 16.222 2.055 6.293 1.00 0.00 C ATOM 190 C ILE A 15 15.407 1.061 7.129 1.00 0.00 C ATOM 191 O ILE A 15 15.482 1.052 8.344 1.00 0.00 O ATOM 192 CB ILE A 15 15.415 3.342 6.050 1.00 0.00 C ATOM 193 CG1 ILE A 15 15.089 4.009 7.391 1.00 0.00 C ATOM 194 CG2 ILE A 15 14.112 3.018 5.312 1.00 0.00 C ATOM 195 CD1 ILE A 15 16.355 4.653 7.963 1.00 0.00 C ATOM 0 H ILE A 15 16.180 1.905 4.162 1.00 0.00 H new ATOM 0 HA ILE A 15 17.132 2.306 6.837 1.00 0.00 H new ATOM 0 HB ILE A 15 16.011 4.021 5.440 1.00 0.00 H new ATOM 0 HG12 ILE A 15 14.314 4.763 7.255 1.00 0.00 H new ATOM 0 HG13 ILE A 15 14.696 3.271 8.090 1.00 0.00 H new ATOM 0 HG21 ILE A 15 13.550 3.937 5.146 1.00 0.00 H new ATOM 0 HG22 ILE A 15 14.343 2.555 4.352 1.00 0.00 H new ATOM 0 HG23 ILE A 15 13.515 2.331 5.912 1.00 0.00 H new ATOM 0 HD11 ILE A 15 16.123 5.127 8.917 1.00 0.00 H new ATOM 0 HD12 ILE A 15 17.116 3.888 8.114 1.00 0.00 H new ATOM 0 HD13 ILE A 15 16.728 5.403 7.266 1.00 0.00 H new ATOM 207 N LEU A 16 14.634 0.227 6.484 1.00 0.00 N ATOM 208 CA LEU A 16 13.811 -0.769 7.230 1.00 0.00 C ATOM 209 C LEU A 16 14.682 -1.970 7.612 1.00 0.00 C ATOM 210 O LEU A 16 14.438 -2.631 8.605 1.00 0.00 O ATOM 211 CB LEU A 16 12.654 -1.238 6.346 1.00 0.00 C ATOM 212 CG LEU A 16 11.482 -0.263 6.485 1.00 0.00 C ATOM 213 CD1 LEU A 16 10.603 -0.337 5.235 1.00 0.00 C ATOM 214 CD2 LEU A 16 10.653 -0.640 7.714 1.00 0.00 C ATOM 0 H LEU A 16 14.537 0.193 5.469 1.00 0.00 H new ATOM 0 HA LEU A 16 13.414 -0.307 8.134 1.00 0.00 H new ATOM 0 HB2 LEU A 16 12.975 -1.292 5.306 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.343 -2.242 6.636 1.00 0.00 H new ATOM 0 HG LEU A 16 11.864 0.751 6.599 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.769 0.358 5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.194 -0.071 4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.219 -1.351 5.120 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.818 0.053 7.816 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.271 -1.654 7.598 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.279 -0.587 8.605 1.00 0.00 H new ATOM 226 N PHE A 17 15.694 -2.254 6.831 1.00 0.00 N ATOM 227 CA PHE A 17 16.587 -3.410 7.143 1.00 0.00 C ATOM 228 C PHE A 17 17.377 -3.115 8.421 1.00 0.00 C ATOM 229 O PHE A 17 17.706 -4.011 9.175 1.00 0.00 O ATOM 230 CB PHE A 17 17.560 -3.627 5.974 1.00 0.00 C ATOM 231 CG PHE A 17 17.112 -4.809 5.145 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.810 -4.854 4.634 1.00 0.00 C ATOM 233 CD2 PHE A 17 18.001 -5.859 4.890 1.00 0.00 C ATOM 234 CE1 PHE A 17 15.397 -5.949 3.866 1.00 0.00 C ATOM 235 CE2 PHE A 17 17.589 -6.955 4.123 1.00 0.00 C ATOM 236 CZ PHE A 17 16.286 -7.000 3.610 1.00 0.00 C ATOM 0 H PHE A 17 15.940 -1.733 5.989 1.00 0.00 H new ATOM 0 HA PHE A 17 15.987 -4.308 7.290 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.602 -2.732 5.354 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.567 -3.799 6.354 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.124 -4.044 4.832 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.005 -5.824 5.285 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.392 -5.983 3.471 1.00 0.00 H new ATOM 0 HE2 PHE A 17 18.275 -7.766 3.927 1.00 0.00 H new ATOM 0 HZ PHE A 17 15.967 -7.845 3.017 1.00 0.00 H new ATOM 246 N ALA A 18 17.686 -1.867 8.665 1.00 0.00 N ATOM 247 CA ALA A 18 18.459 -1.505 9.890 1.00 0.00 C ATOM 248 C ALA A 18 17.520 -1.455 11.097 1.00 0.00 C ATOM 249 O ALA A 18 17.900 -1.795 12.202 1.00 0.00 O ATOM 250 CB ALA A 18 19.111 -0.135 9.695 1.00 0.00 C ATOM 0 H ALA A 18 17.435 -1.081 8.066 1.00 0.00 H new ATOM 0 HA ALA A 18 19.230 -2.255 10.064 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.675 0.130 10.589 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.784 -0.171 8.838 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.339 0.614 9.518 1.00 0.00 H new ATOM 256 N LEU A 19 16.298 -1.031 10.893 1.00 0.00 N ATOM 257 CA LEU A 19 15.329 -0.952 12.027 1.00 0.00 C ATOM 258 C LEU A 19 15.087 -2.355 12.594 1.00 0.00 C ATOM 259 O LEU A 19 15.534 -2.679 13.679 1.00 0.00 O ATOM 260 CB LEU A 19 14.002 -0.357 11.522 1.00 0.00 C ATOM 261 CG LEU A 19 13.560 0.810 12.419 1.00 0.00 C ATOM 262 CD1 LEU A 19 13.372 0.321 13.859 1.00 0.00 C ATOM 263 CD2 LEU A 19 14.621 1.915 12.390 1.00 0.00 C ATOM 0 H LEU A 19 15.930 -0.736 9.989 1.00 0.00 H new ATOM 0 HA LEU A 19 15.735 -0.315 12.812 1.00 0.00 H new ATOM 0 HB2 LEU A 19 14.119 -0.010 10.495 1.00 0.00 H new ATOM 0 HB3 LEU A 19 13.231 -1.128 11.512 1.00 0.00 H new ATOM 0 HG LEU A 19 12.614 1.204 12.047 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.059 1.154 14.488 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.610 -0.458 13.882 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.314 -0.082 14.232 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.304 2.741 13.027 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.569 1.519 12.754 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.746 2.273 11.368 1.00 0.00 H new ATOM 275 N LEU A 20 14.382 -3.184 11.869 1.00 0.00 N ATOM 276 CA LEU A 20 14.102 -4.567 12.357 1.00 0.00 C ATOM 277 C LEU A 20 15.410 -5.359 12.456 1.00 0.00 C ATOM 278 O LEU A 20 15.512 -6.302 13.220 1.00 0.00 O ATOM 279 CB LEU A 20 13.155 -5.270 11.384 1.00 0.00 C ATOM 280 CG LEU A 20 11.709 -4.951 11.764 1.00 0.00 C ATOM 281 CD1 LEU A 20 11.331 -3.571 11.221 1.00 0.00 C ATOM 282 CD2 LEU A 20 10.780 -6.007 11.162 1.00 0.00 C ATOM 0 H LEU A 20 13.986 -2.961 10.956 1.00 0.00 H new ATOM 0 HA LEU A 20 13.639 -4.512 13.342 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.355 -4.943 10.364 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.321 -6.347 11.412 1.00 0.00 H new ATOM 0 HG LEU A 20 11.609 -4.954 12.849 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.300 -3.343 11.492 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.993 -2.818 11.648 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.430 -3.567 10.136 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.749 -5.781 11.432 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.880 -6.003 10.077 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.049 -6.990 11.548 1.00 0.00 H new ATOM 294 N GLY A 21 16.408 -4.988 11.693 1.00 0.00 N ATOM 295 CA GLY A 21 17.708 -5.720 11.745 1.00 0.00 C ATOM 296 C GLY A 21 18.673 -4.993 12.683 1.00 0.00 C ATOM 297 O GLY A 21 19.861 -4.920 12.431 1.00 0.00 O ATOM 0 H GLY A 21 16.377 -4.208 11.036 1.00 0.00 H new ATOM 0 HA2 GLY A 21 17.548 -6.741 12.092 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.138 -5.787 10.746 1.00 0.00 H new ATOM 301 N ALA A 22 18.169 -4.453 13.765 1.00 0.00 N ATOM 302 CA ALA A 22 19.049 -3.728 14.728 1.00 0.00 C ATOM 303 C ALA A 22 19.928 -4.735 15.472 1.00 0.00 C ATOM 304 O ALA A 22 21.140 -4.647 15.439 1.00 0.00 O ATOM 305 CB ALA A 22 18.183 -2.968 15.734 1.00 0.00 C ATOM 0 H ALA A 22 17.182 -4.484 14.022 1.00 0.00 H new ATOM 0 HA ALA A 22 19.681 -3.024 14.186 1.00 0.00 H new ATOM 0 HB1 ALA A 22 18.824 -2.438 16.438 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.555 -2.252 15.205 1.00 0.00 H new ATOM 0 HB3 ALA A 22 17.552 -3.672 16.277 1.00 0.00 H new HETATM 311 N NH2 A 23 19.364 -5.698 16.148 1.00 0.00 N TER 314 NH2 A 23