USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.29 K(o=-1.3,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -3.985 15.833 -10.608 1.00 0.00 N ATOM 2 CA PRO A 1 -4.128 14.497 -9.947 1.00 0.00 C ATOM 3 C PRO A 1 -2.757 13.839 -9.776 1.00 0.00 C ATOM 4 O PRO A 1 -1.819 14.143 -10.484 1.00 0.00 O ATOM 5 CB PRO A 1 -5.000 13.681 -10.895 1.00 0.00 C ATOM 6 CG PRO A 1 -4.788 14.309 -12.221 1.00 0.00 C ATOM 7 CD PRO A 1 -4.579 15.771 -11.958 1.00 0.00 C ATOM 0 H2 PRO A 1 -3.000 16.092 -10.669 1.00 0.00 H new ATOM 0 H3 PRO A 1 -4.449 16.552 -10.052 1.00 0.00 H new ATOM 0 HA PRO A 1 -4.567 14.573 -8.952 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -4.707 12.631 -10.901 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -6.049 13.717 -10.601 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -3.924 13.876 -12.724 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -5.648 14.149 -12.871 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -3.917 16.216 -12.702 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -5.520 16.319 -12.001 1.00 0.00 H new ATOM 17 N ALA A 2 -2.635 12.937 -8.840 1.00 0.00 N ATOM 18 CA ALA A 2 -1.325 12.261 -8.623 1.00 0.00 C ATOM 19 C ALA A 2 -1.426 11.263 -7.465 1.00 0.00 C ATOM 20 O ALA A 2 -0.524 11.136 -6.662 1.00 0.00 O ATOM 21 CB ALA A 2 -0.350 13.386 -8.278 1.00 0.00 C ATOM 0 H ALA A 2 -3.386 12.639 -8.217 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.003 11.697 -9.499 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.641 12.968 -8.103 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.304 14.094 -9.105 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.691 13.900 -7.379 1.00 0.00 H new ATOM 27 N ILE A 3 -2.521 10.556 -7.372 1.00 0.00 N ATOM 28 CA ILE A 3 -2.677 9.569 -6.264 1.00 0.00 C ATOM 29 C ILE A 3 -2.165 8.195 -6.703 1.00 0.00 C ATOM 30 O ILE A 3 -1.744 7.390 -5.894 1.00 0.00 O ATOM 31 CB ILE A 3 -4.179 9.519 -5.988 1.00 0.00 C ATOM 32 CG1 ILE A 3 -4.689 10.931 -5.690 1.00 0.00 C ATOM 33 CG2 ILE A 3 -4.445 8.617 -4.782 1.00 0.00 C ATOM 34 CD1 ILE A 3 -4.158 11.388 -4.331 1.00 0.00 C ATOM 0 H ILE A 3 -3.312 10.619 -8.013 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.109 9.850 -5.377 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.697 9.122 -6.861 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.363 11.619 -6.470 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.779 10.943 -5.689 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.516 8.581 -4.584 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.080 7.612 -4.992 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.928 9.015 -3.909 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.521 12.394 -4.118 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.506 10.705 -3.556 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.068 11.392 -4.349 1.00 0.00 H new ATOM 46 N TYR A 4 -2.199 7.918 -7.978 1.00 0.00 N ATOM 47 CA TYR A 4 -1.715 6.594 -8.467 1.00 0.00 C ATOM 48 C TYR A 4 -0.579 6.789 -9.458 1.00 0.00 C ATOM 49 O TYR A 4 -0.298 5.951 -10.292 1.00 0.00 O ATOM 50 CB TYR A 4 -2.917 5.966 -9.149 1.00 0.00 C ATOM 51 CG TYR A 4 -3.344 4.744 -8.378 1.00 0.00 C ATOM 52 CD1 TYR A 4 -2.470 3.659 -8.248 1.00 0.00 C ATOM 53 CD2 TYR A 4 -4.612 4.697 -7.791 1.00 0.00 C ATOM 54 CE1 TYR A 4 -2.864 2.524 -7.531 1.00 0.00 C ATOM 55 CE2 TYR A 4 -5.009 3.562 -7.073 1.00 0.00 C ATOM 56 CZ TYR A 4 -4.136 2.475 -6.944 1.00 0.00 C ATOM 57 OH TYR A 4 -4.525 1.357 -6.237 1.00 0.00 O ATOM 0 H TYR A 4 -2.540 8.550 -8.702 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.331 5.967 -7.662 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.737 6.683 -9.200 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.667 5.694 -10.175 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.491 3.698 -8.701 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.285 5.536 -7.891 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.189 1.687 -7.430 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.988 3.525 -6.619 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.434 1.486 -5.895 1.00 0.00 H new ATOM 67 N ILE A 5 0.069 7.897 -9.359 1.00 0.00 N ATOM 68 CA ILE A 5 1.204 8.199 -10.278 1.00 0.00 C ATOM 69 C ILE A 5 2.525 7.837 -9.611 1.00 0.00 C ATOM 70 O ILE A 5 3.566 8.388 -9.908 1.00 0.00 O ATOM 71 CB ILE A 5 1.129 9.698 -10.519 1.00 0.00 C ATOM 72 CG1 ILE A 5 -0.202 10.042 -11.193 1.00 0.00 C ATOM 73 CG2 ILE A 5 2.288 10.124 -11.421 1.00 0.00 C ATOM 74 CD1 ILE A 5 -0.168 11.487 -11.690 1.00 0.00 C ATOM 0 H ILE A 5 -0.134 8.625 -8.674 1.00 0.00 H new ATOM 0 HA ILE A 5 1.145 7.632 -11.207 1.00 0.00 H new ATOM 0 HB ILE A 5 1.197 10.225 -9.567 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.384 9.364 -12.027 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.023 9.909 -10.488 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.237 11.199 -11.596 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.234 9.879 -10.938 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.220 9.598 -12.373 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.116 11.729 -12.169 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.006 12.158 -10.847 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.643 11.605 -12.409 1.00 0.00 H new ATOM 86 N GLY A 6 2.476 6.912 -8.713 1.00 0.00 N ATOM 87 CA GLY A 6 3.711 6.484 -7.999 1.00 0.00 C ATOM 88 C GLY A 6 3.455 6.486 -6.490 1.00 0.00 C ATOM 89 O GLY A 6 4.191 5.893 -5.726 1.00 0.00 O ATOM 0 H GLY A 6 1.626 6.422 -8.433 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.007 5.487 -8.327 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.535 7.156 -8.240 1.00 0.00 H new ATOM 93 N ALA A 7 2.421 7.151 -6.056 1.00 0.00 N ATOM 94 CA ALA A 7 2.119 7.192 -4.597 1.00 0.00 C ATOM 95 C ALA A 7 3.397 7.465 -3.805 1.00 0.00 C ATOM 96 O ALA A 7 4.073 6.559 -3.361 1.00 0.00 O ATOM 97 CB ALA A 7 1.570 5.810 -4.264 1.00 0.00 C ATOM 0 H ALA A 7 1.771 7.668 -6.648 1.00 0.00 H new ATOM 0 HA ALA A 7 1.411 7.981 -4.344 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.324 5.762 -3.203 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.673 5.623 -4.854 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.321 5.055 -4.497 1.00 0.00 H new ATOM 103 N THR A 8 3.730 8.709 -3.627 1.00 0.00 N ATOM 104 CA THR A 8 4.964 9.052 -2.864 1.00 0.00 C ATOM 105 C THR A 8 4.597 9.581 -1.475 1.00 0.00 C ATOM 106 O THR A 8 5.435 10.068 -0.743 1.00 0.00 O ATOM 107 CB THR A 8 5.648 10.142 -3.691 1.00 0.00 C ATOM 108 OG1 THR A 8 5.721 9.728 -5.048 1.00 0.00 O ATOM 109 CG2 THR A 8 7.058 10.386 -3.153 1.00 0.00 C ATOM 0 H THR A 8 3.201 9.508 -3.977 1.00 0.00 H new ATOM 0 HA THR A 8 5.611 8.188 -2.713 1.00 0.00 H new ATOM 0 HB THR A 8 5.072 11.065 -3.623 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.157 10.426 -5.580 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.543 11.163 -3.744 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.000 10.704 -2.112 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.637 9.465 -3.219 1.00 0.00 H new ATOM 117 N VAL A 9 3.350 9.485 -1.110 1.00 0.00 N ATOM 118 CA VAL A 9 2.922 9.980 0.231 1.00 0.00 C ATOM 119 C VAL A 9 2.756 8.804 1.197 1.00 0.00 C ATOM 120 O VAL A 9 2.305 8.966 2.314 1.00 0.00 O ATOM 121 CB VAL A 9 1.579 10.668 -0.011 1.00 0.00 C ATOM 122 CG1 VAL A 9 1.204 11.505 1.213 1.00 0.00 C ATOM 123 CG2 VAL A 9 1.687 11.578 -1.237 1.00 0.00 C ATOM 0 H VAL A 9 2.606 9.085 -1.682 1.00 0.00 H new ATOM 0 HA VAL A 9 3.652 10.657 0.675 1.00 0.00 H new ATOM 0 HB VAL A 9 0.811 9.914 -0.183 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.246 11.995 1.039 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.127 10.858 2.087 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.971 12.259 1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.730 12.069 -1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.456 12.331 -1.064 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.953 10.982 -2.110 1.00 0.00 H new ATOM 133 N GLY A 10 3.119 7.622 0.778 1.00 0.00 N ATOM 134 CA GLY A 10 2.981 6.441 1.674 1.00 0.00 C ATOM 135 C GLY A 10 3.846 5.294 1.148 1.00 0.00 C ATOM 136 O GLY A 10 3.365 4.197 0.943 1.00 0.00 O ATOM 0 H GLY A 10 3.505 7.424 -0.145 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.284 6.703 2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.938 6.130 1.724 1.00 0.00 H new ATOM 140 N PRO A 11 5.101 5.588 0.950 1.00 0.00 N ATOM 141 CA PRO A 11 6.053 4.569 0.444 1.00 0.00 C ATOM 142 C PRO A 11 6.380 3.554 1.543 1.00 0.00 C ATOM 143 O PRO A 11 6.350 2.360 1.327 1.00 0.00 O ATOM 144 CB PRO A 11 7.287 5.385 0.071 1.00 0.00 C ATOM 145 CG PRO A 11 7.208 6.617 0.917 1.00 0.00 C ATOM 146 CD PRO A 11 5.748 6.885 1.174 1.00 0.00 C ATOM 0 HA PRO A 11 5.661 3.993 -0.395 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.203 4.828 0.269 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.289 5.634 -0.990 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.745 6.475 1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.671 7.463 0.410 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.581 7.243 2.190 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.358 7.647 0.499 1.00 0.00 H new ATOM 154 N SER A 12 6.690 4.022 2.722 1.00 0.00 N ATOM 155 CA SER A 12 7.015 3.084 3.833 1.00 0.00 C ATOM 156 C SER A 12 5.801 2.207 4.153 1.00 0.00 C ATOM 157 O SER A 12 5.814 1.011 3.936 1.00 0.00 O ATOM 158 CB SER A 12 7.356 3.981 5.023 1.00 0.00 C ATOM 159 OG SER A 12 8.703 4.418 4.908 1.00 0.00 O ATOM 0 H SER A 12 6.732 5.012 2.963 1.00 0.00 H new ATOM 0 HA SER A 12 7.836 2.413 3.581 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.684 4.839 5.051 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.216 3.436 5.956 1.00 0.00 H new ATOM 0 HG SER A 12 8.926 4.995 5.668 1.00 0.00 H new ATOM 165 N VAL A 13 4.751 2.792 4.661 1.00 0.00 N ATOM 166 CA VAL A 13 3.538 1.991 4.991 1.00 0.00 C ATOM 167 C VAL A 13 3.231 1.013 3.853 1.00 0.00 C ATOM 168 O VAL A 13 2.849 -0.118 4.079 1.00 0.00 O ATOM 169 CB VAL A 13 2.413 3.015 5.137 1.00 0.00 C ATOM 170 CG1 VAL A 13 1.156 2.323 5.668 1.00 0.00 C ATOM 171 CG2 VAL A 13 2.843 4.108 6.119 1.00 0.00 C ATOM 0 H VAL A 13 4.680 3.790 4.862 1.00 0.00 H new ATOM 0 HA VAL A 13 3.666 1.398 5.897 1.00 0.00 H new ATOM 0 HB VAL A 13 2.200 3.460 4.165 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.354 3.054 5.772 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.848 1.543 4.971 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.369 1.878 6.640 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.041 4.839 6.224 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.056 3.661 7.090 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.738 4.603 5.743 1.00 0.00 H new ATOM 181 N TRP A 14 3.403 1.438 2.630 1.00 0.00 N ATOM 182 CA TRP A 14 3.125 0.532 1.479 1.00 0.00 C ATOM 183 C TRP A 14 3.956 -0.749 1.609 1.00 0.00 C ATOM 184 O TRP A 14 3.438 -1.846 1.546 1.00 0.00 O ATOM 185 CB TRP A 14 3.543 1.331 0.241 1.00 0.00 C ATOM 186 CG TRP A 14 3.739 0.404 -0.918 1.00 0.00 C ATOM 187 CD1 TRP A 14 4.935 0.097 -1.471 1.00 0.00 C ATOM 188 CD2 TRP A 14 2.736 -0.337 -1.672 1.00 0.00 C ATOM 189 NE1 TRP A 14 4.730 -0.786 -2.517 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.391 -1.084 -2.681 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.337 -0.434 -1.582 1.00 0.00 C ATOM 192 CZ2 TRP A 14 2.683 -1.897 -3.565 1.00 0.00 C ATOM 193 CZ3 TRP A 14 0.620 -1.251 -2.472 1.00 0.00 C ATOM 194 CH2 TRP A 14 1.292 -1.982 -3.461 1.00 0.00 C ATOM 0 H TRP A 14 3.724 2.373 2.379 1.00 0.00 H new ATOM 0 HA TRP A 14 2.080 0.226 1.428 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.781 2.072 0.001 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.465 1.876 0.443 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.893 0.478 -1.149 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.477 -1.170 -3.096 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.809 0.124 -0.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.206 -2.458 -4.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.455 -1.316 -2.394 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.736 -2.610 -4.141 1.00 0.00 H new ATOM 205 N ALA A 15 5.242 -0.618 1.792 1.00 0.00 N ATOM 206 CA ALA A 15 6.102 -1.828 1.927 1.00 0.00 C ATOM 207 C ALA A 15 5.604 -2.703 3.078 1.00 0.00 C ATOM 208 O ALA A 15 5.816 -3.899 3.100 1.00 0.00 O ATOM 209 CB ALA A 15 7.501 -1.286 2.231 1.00 0.00 C ATOM 0 H ALA A 15 5.734 0.274 1.854 1.00 0.00 H new ATOM 0 HA ALA A 15 6.090 -2.447 1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.196 -2.118 2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.830 -0.648 1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.474 -0.706 3.154 1.00 0.00 H new ATOM 215 N TYR A 16 4.939 -2.116 4.037 1.00 0.00 N ATOM 216 CA TYR A 16 4.426 -2.914 5.186 1.00 0.00 C ATOM 217 C TYR A 16 3.209 -3.738 4.756 1.00 0.00 C ATOM 218 O TYR A 16 2.997 -4.839 5.223 1.00 0.00 O ATOM 219 CB TYR A 16 4.028 -1.881 6.240 1.00 0.00 C ATOM 220 CG TYR A 16 4.111 -2.502 7.613 1.00 0.00 C ATOM 221 CD1 TYR A 16 5.359 -2.780 8.181 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.938 -2.800 8.317 1.00 0.00 C ATOM 223 CE1 TYR A 16 5.436 -3.356 9.454 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.015 -3.377 9.591 1.00 0.00 C ATOM 225 CZ TYR A 16 4.264 -3.656 10.158 1.00 0.00 C ATOM 226 OH TYR A 16 4.341 -4.223 11.414 1.00 0.00 O ATOM 0 H TYR A 16 4.729 -1.118 4.074 1.00 0.00 H new ATOM 0 HA TYR A 16 5.168 -3.617 5.564 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.686 -1.014 6.181 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.015 -1.525 6.051 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.263 -2.550 7.637 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.975 -2.585 7.878 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.399 -3.569 9.893 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.111 -3.607 10.136 1.00 0.00 H new ATOM 0 HH TYR A 16 3.437 -4.366 11.764 1.00 0.00 H new ATOM 236 N LEU A 17 2.410 -3.212 3.868 1.00 0.00 N ATOM 237 CA LEU A 17 1.210 -3.967 3.407 1.00 0.00 C ATOM 238 C LEU A 17 1.643 -5.119 2.492 1.00 0.00 C ATOM 239 O LEU A 17 1.051 -6.181 2.485 1.00 0.00 O ATOM 240 CB LEU A 17 0.352 -2.918 2.669 1.00 0.00 C ATOM 241 CG LEU A 17 -0.004 -3.389 1.251 1.00 0.00 C ATOM 242 CD1 LEU A 17 -1.012 -4.537 1.330 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.618 -2.227 0.468 1.00 0.00 C ATOM 0 H LEU A 17 2.536 -2.294 3.442 1.00 0.00 H new ATOM 0 HA LEU A 17 0.647 -4.428 4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.562 -2.730 3.233 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.894 -1.974 2.616 1.00 0.00 H new ATOM 0 HG LEU A 17 0.899 -3.733 0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.264 -4.870 0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.577 -5.366 1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.915 -4.194 1.835 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.871 -2.560 -0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.520 -1.884 0.974 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.099 -1.408 0.410 1.00 0.00 H new ATOM 255 N VAL A 18 2.673 -4.912 1.725 1.00 0.00 N ATOM 256 CA VAL A 18 3.153 -5.987 0.811 1.00 0.00 C ATOM 257 C VAL A 18 3.925 -7.044 1.603 1.00 0.00 C ATOM 258 O VAL A 18 3.868 -8.221 1.308 1.00 0.00 O ATOM 259 CB VAL A 18 4.075 -5.281 -0.184 1.00 0.00 C ATOM 260 CG1 VAL A 18 4.893 -6.322 -0.948 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.234 -4.469 -1.171 1.00 0.00 C ATOM 0 H VAL A 18 3.206 -4.043 1.690 1.00 0.00 H new ATOM 0 HA VAL A 18 2.333 -6.501 0.310 1.00 0.00 H new ATOM 0 HB VAL A 18 4.748 -4.614 0.355 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.550 -5.819 -1.657 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.492 -6.901 -0.245 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.220 -6.989 -1.487 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.891 -3.966 -1.880 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.561 -5.136 -1.710 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.650 -3.726 -0.627 1.00 0.00 H new ATOM 271 N ALA A 19 4.647 -6.634 2.611 1.00 0.00 N ATOM 272 CA ALA A 19 5.418 -7.616 3.424 1.00 0.00 C ATOM 273 C ALA A 19 4.461 -8.545 4.174 1.00 0.00 C ATOM 274 O ALA A 19 4.619 -9.749 4.175 1.00 0.00 O ATOM 275 CB ALA A 19 6.228 -6.770 4.407 1.00 0.00 C ATOM 0 H ALA A 19 4.736 -5.662 2.906 1.00 0.00 H new ATOM 0 HA ALA A 19 6.059 -8.249 2.810 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.825 -7.423 5.044 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.887 -6.101 3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.550 -6.182 5.025 1.00 0.00 H new ATOM 281 N LEU A 20 3.465 -7.991 4.813 1.00 0.00 N ATOM 282 CA LEU A 20 2.495 -8.841 5.560 1.00 0.00 C ATOM 283 C LEU A 20 1.767 -9.780 4.595 1.00 0.00 C ATOM 284 O LEU A 20 1.761 -10.983 4.770 1.00 0.00 O ATOM 285 CB LEU A 20 1.514 -7.857 6.195 1.00 0.00 C ATOM 286 CG LEU A 20 2.080 -7.364 7.528 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.234 -6.198 8.040 1.00 0.00 C ATOM 288 CD2 LEU A 20 2.044 -8.505 8.548 1.00 0.00 C ATOM 0 H LEU A 20 3.282 -6.988 4.849 1.00 0.00 H new ATOM 0 HA LEU A 20 2.982 -9.468 6.307 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.343 -7.014 5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.549 -8.339 6.353 1.00 0.00 H new ATOM 0 HG LEU A 20 3.109 -7.033 7.387 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.636 -5.846 8.990 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.256 -5.386 7.313 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.206 -6.530 8.182 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.447 -8.156 9.499 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.015 -8.834 8.689 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.645 -9.338 8.183 1.00 0.00 H new ATOM 300 N VAL A 21 1.155 -9.240 3.577 1.00 0.00 N ATOM 301 CA VAL A 21 0.430 -10.102 2.600 1.00 0.00 C ATOM 302 C VAL A 21 1.418 -11.014 1.866 1.00 0.00 C ATOM 303 O VAL A 21 1.035 -11.979 1.233 1.00 0.00 O ATOM 304 CB VAL A 21 -0.227 -9.127 1.625 1.00 0.00 C ATOM 305 CG1 VAL A 21 -1.022 -9.908 0.577 1.00 0.00 C ATOM 306 CG2 VAL A 21 -1.173 -8.199 2.393 1.00 0.00 C ATOM 0 H VAL A 21 1.125 -8.240 3.379 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.302 -10.750 3.082 1.00 0.00 H new ATOM 0 HB VAL A 21 0.543 -8.536 1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.490 -9.211 -0.118 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.351 -10.570 0.030 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.792 -10.500 1.071 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.643 -7.502 1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.942 -8.792 2.888 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.608 -7.641 3.140 1.00 0.00 H new ATOM 316 N GLY A 22 2.686 -10.718 1.948 1.00 0.00 N ATOM 317 CA GLY A 22 3.697 -11.567 1.256 1.00 0.00 C ATOM 318 C GLY A 22 3.868 -12.879 2.022 1.00 0.00 C ATOM 319 O GLY A 22 4.057 -13.929 1.441 1.00 0.00 O ATOM 0 H GLY A 22 3.066 -9.925 2.464 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.379 -11.769 0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.650 -11.041 1.196 1.00 0.00 H new ATOM 323 N ALA A 23 3.807 -12.829 3.325 1.00 0.00 N ATOM 324 CA ALA A 23 3.967 -14.074 4.129 1.00 0.00 C ATOM 325 C ALA A 23 2.936 -15.119 3.694 1.00 0.00 C ATOM 326 O ALA A 23 3.171 -16.309 3.779 1.00 0.00 O ATOM 327 CB ALA A 23 3.720 -13.647 5.575 1.00 0.00 C ATOM 0 H ALA A 23 3.653 -11.979 3.868 1.00 0.00 H new ATOM 0 HA ALA A 23 4.951 -14.525 4.001 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.820 -14.511 6.232 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.449 -12.888 5.860 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.714 -13.236 5.666 1.00 0.00 H new ATOM 333 N ALA A 24 1.797 -14.686 3.228 1.00 0.00 N ATOM 334 CA ALA A 24 0.754 -15.656 2.788 1.00 0.00 C ATOM 335 C ALA A 24 1.200 -16.369 1.509 1.00 0.00 C ATOM 336 O ALA A 24 0.903 -17.527 1.296 1.00 0.00 O ATOM 337 CB ALA A 24 -0.491 -14.809 2.525 1.00 0.00 C ATOM 0 H ALA A 24 1.543 -13.703 3.133 1.00 0.00 H new ATOM 0 HA ALA A 24 0.569 -16.429 3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.306 -15.453 2.196 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.782 -14.295 3.441 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.274 -14.074 1.750 1.00 0.00 H new ATOM 343 N ALA A 25 1.913 -15.685 0.656 1.00 0.00 N ATOM 344 CA ALA A 25 2.378 -16.326 -0.608 1.00 0.00 C ATOM 345 C ALA A 25 3.513 -17.308 -0.311 1.00 0.00 C ATOM 346 O ALA A 25 3.828 -18.169 -1.108 1.00 0.00 O ATOM 347 CB ALA A 25 2.877 -15.172 -1.478 1.00 0.00 C ATOM 0 H ALA A 25 2.193 -14.712 0.779 1.00 0.00 H new ATOM 0 HA ALA A 25 1.588 -16.893 -1.101 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.237 -15.563 -2.429 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.060 -14.473 -1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.690 -14.656 -0.967 1.00 0.00 H new ATOM 353 N VAL A 26 4.125 -17.186 0.834 1.00 0.00 N ATOM 354 CA VAL A 26 5.238 -18.115 1.186 1.00 0.00 C ATOM 355 C VAL A 26 4.671 -19.416 1.760 1.00 0.00 C ATOM 356 O VAL A 26 5.389 -20.366 2.000 1.00 0.00 O ATOM 357 CB VAL A 26 6.054 -17.373 2.244 1.00 0.00 C ATOM 358 CG1 VAL A 26 7.301 -18.189 2.590 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.476 -16.007 1.697 1.00 0.00 C ATOM 0 H VAL A 26 3.904 -16.485 1.541 1.00 0.00 H new ATOM 0 HA VAL A 26 5.844 -18.384 0.321 1.00 0.00 H new ATOM 0 HB VAL A 26 5.448 -17.235 3.140 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.884 -17.661 3.345 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.002 -19.163 2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.906 -18.326 1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.058 -15.477 2.451 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.082 -16.145 0.802 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.589 -15.425 1.448 1.00 0.00 H new ATOM 369 N THR A 27 3.385 -19.466 1.978 1.00 0.00 N ATOM 370 CA THR A 27 2.769 -20.704 2.533 1.00 0.00 C ATOM 371 C THR A 27 2.158 -21.538 1.404 1.00 0.00 C ATOM 372 O THR A 27 2.403 -22.723 1.290 1.00 0.00 O ATOM 373 CB THR A 27 1.681 -20.210 3.487 1.00 0.00 C ATOM 374 OG1 THR A 27 2.283 -19.726 4.678 1.00 0.00 O ATOM 375 CG2 THR A 27 0.731 -21.360 3.824 1.00 0.00 C ATOM 0 H THR A 27 2.734 -18.702 1.795 1.00 0.00 H new ATOM 0 HA THR A 27 3.496 -21.339 3.040 1.00 0.00 H new ATOM 0 HB THR A 27 1.118 -19.407 3.011 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.587 -19.407 5.290 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.043 -21.005 4.504 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.268 -21.730 2.909 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.290 -22.166 4.300 1.00 0.00 H new ATOM 383 N ALA A 28 1.366 -20.928 0.564 1.00 0.00 N ATOM 384 CA ALA A 28 0.743 -21.685 -0.558 1.00 0.00 C ATOM 385 C ALA A 28 1.615 -21.581 -1.813 1.00 0.00 C ATOM 386 O ALA A 28 1.210 -21.036 -2.819 1.00 0.00 O ATOM 387 CB ALA A 28 -0.608 -21.009 -0.791 1.00 0.00 C ATOM 0 H ALA A 28 1.124 -19.938 0.607 1.00 0.00 H new ATOM 0 HA ALA A 28 0.635 -22.745 -0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.130 -21.511 -1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.207 -21.071 0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.451 -19.962 -1.051 1.00 0.00 H new ATOM 393 N ALA A 29 2.812 -22.099 -1.757 1.00 0.00 N ATOM 394 CA ALA A 29 3.710 -22.029 -2.945 1.00 0.00 C ATOM 395 C ALA A 29 3.365 -23.143 -3.936 1.00 0.00 C ATOM 396 O ALA A 29 2.793 -22.902 -4.982 1.00 0.00 O ATOM 397 CB ALA A 29 5.120 -22.226 -2.386 1.00 0.00 C ATOM 0 H ALA A 29 3.206 -22.567 -0.941 1.00 0.00 H new ATOM 0 HA ALA A 29 3.612 -21.086 -3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.843 -22.188 -3.201 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.340 -21.436 -1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.183 -23.195 -1.890 1.00 0.00 H new ATOM 403 N ASN A 30 3.707 -24.361 -3.617 1.00 0.00 N ATOM 404 CA ASN A 30 3.398 -25.490 -4.541 1.00 0.00 C ATOM 405 C ASN A 30 3.897 -25.170 -5.952 1.00 0.00 C ATOM 406 O ASN A 30 4.484 -24.116 -6.127 1.00 0.00 O ATOM 407 CB ASN A 30 1.873 -25.610 -4.525 1.00 0.00 C ATOM 408 CG ASN A 30 1.370 -25.541 -3.082 1.00 0.00 C ATOM 409 OD1 ASN A 30 1.389 -26.525 -2.371 1.00 0.00 O ATOM 410 ND2 ASN A 30 0.917 -24.408 -2.616 1.00 0.00 N ATOM 411 OXT ASN A 30 3.684 -25.987 -6.834 1.00 0.00 O ATOM 0 H ASN A 30 4.187 -24.624 -2.756 1.00 0.00 H new ATOM 0 HA ASN A 30 3.882 -26.418 -4.236 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.428 -24.808 -5.115 1.00 0.00 H new ATOM 0 HB3 ASN A 30 1.567 -26.550 -4.983 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.579 -24.350 -1.655 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.901 -23.581 -3.213 1.00 0.00 H new TER 418 ASN A 30