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= 0.058 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= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 5.747 11.549 19.186 1.00 0.00 N ATOM 2 CA PRO A 1 4.405 10.908 19.348 1.00 0.00 C ATOM 3 C PRO A 1 3.875 10.442 17.989 1.00 0.00 C ATOM 4 O PRO A 1 4.127 11.054 16.970 1.00 0.00 O ATOM 5 CB PRO A 1 3.512 12.000 19.924 1.00 0.00 C ATOM 6 CG PRO A 1 4.151 13.266 19.494 1.00 0.00 C ATOM 7 CD PRO A 1 5.626 12.998 19.451 1.00 0.00 C ATOM 0 H2 PRO A 1 6.100 11.392 18.242 1.00 0.00 H new ATOM 0 H3 PRO A 1 6.418 11.128 19.829 1.00 0.00 H new ATOM 0 HA PRO A 1 4.442 10.030 19.993 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.493 11.921 19.545 1.00 0.00 H new ATOM 0 HB3 PRO A 1 3.454 11.934 21.010 1.00 0.00 H new ATOM 0 HG2 PRO A 1 3.783 13.575 18.516 1.00 0.00 H new ATOM 0 HG3 PRO A 1 3.922 14.073 20.190 1.00 0.00 H new ATOM 0 HD2 PRO A 1 6.110 13.583 18.669 1.00 0.00 H new ATOM 0 HD3 PRO A 1 6.103 13.268 20.393 1.00 0.00 H new ATOM 17 N ALA A 2 3.142 9.363 17.967 1.00 0.00 N ATOM 18 CA ALA A 2 2.596 8.858 16.673 1.00 0.00 C ATOM 19 C ALA A 2 1.138 8.428 16.850 1.00 0.00 C ATOM 20 O ALA A 2 0.725 7.387 16.379 1.00 0.00 O ATOM 21 CB ALA A 2 3.472 7.656 16.317 1.00 0.00 C ATOM 0 H ALA A 2 2.897 8.809 18.788 1.00 0.00 H new ATOM 0 HA ALA A 2 2.611 9.617 15.891 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.134 7.226 15.374 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.509 7.978 16.218 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.399 6.906 17.105 1.00 0.00 H new ATOM 27 N ILE A 3 0.356 9.221 17.527 1.00 0.00 N ATOM 28 CA ILE A 3 -1.076 8.859 17.737 1.00 0.00 C ATOM 29 C ILE A 3 -1.835 8.900 16.408 1.00 0.00 C ATOM 30 O ILE A 3 -2.681 8.071 16.140 1.00 0.00 O ATOM 31 CB ILE A 3 -1.618 9.920 18.694 1.00 0.00 C ATOM 32 CG1 ILE A 3 -0.782 9.926 19.977 1.00 0.00 C ATOM 33 CG2 ILE A 3 -3.074 9.601 19.038 1.00 0.00 C ATOM 34 CD1 ILE A 3 -0.725 11.347 20.540 1.00 0.00 C ATOM 0 H ILE A 3 0.645 10.105 17.945 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.190 7.852 18.137 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.562 10.899 18.219 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.218 9.249 20.712 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.225 9.565 19.770 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.461 10.358 19.721 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.671 9.596 18.126 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.129 8.622 19.513 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.130 11.353 21.453 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.269 12.011 19.806 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.735 11.691 20.763 1.00 0.00 H new ATOM 46 N TYR A 4 -1.542 9.863 15.575 1.00 0.00 N ATOM 47 CA TYR A 4 -2.253 9.957 14.267 1.00 0.00 C ATOM 48 C TYR A 4 -1.292 9.660 13.127 1.00 0.00 C ATOM 49 O TYR A 4 -1.498 10.047 11.993 1.00 0.00 O ATOM 50 CB TYR A 4 -2.742 11.394 14.188 1.00 0.00 C ATOM 51 CG TYR A 4 -4.242 11.419 14.324 1.00 0.00 C ATOM 52 CD1 TYR A 4 -4.834 11.215 15.576 1.00 0.00 C ATOM 53 CD2 TYR A 4 -5.041 11.647 13.198 1.00 0.00 C ATOM 54 CE1 TYR A 4 -6.229 11.239 15.702 1.00 0.00 C ATOM 55 CE2 TYR A 4 -6.435 11.671 13.324 1.00 0.00 C ATOM 56 CZ TYR A 4 -7.029 11.468 14.576 1.00 0.00 C ATOM 57 OH TYR A 4 -8.404 11.493 14.700 1.00 0.00 O ATOM 0 H TYR A 4 -0.843 10.587 15.743 1.00 0.00 H new ATOM 0 HA TYR A 4 -3.072 9.242 14.189 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.284 11.990 14.978 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.444 11.840 13.239 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.216 11.039 16.444 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.583 11.804 12.233 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -6.687 11.081 16.667 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.053 11.846 12.455 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.808 11.665 13.824 1.00 0.00 H new ATOM 67 N ILE A 5 -0.245 8.978 13.437 1.00 0.00 N ATOM 68 CA ILE A 5 0.770 8.630 12.401 1.00 0.00 C ATOM 69 C ILE A 5 0.639 7.166 12.002 1.00 0.00 C ATOM 70 O ILE A 5 1.586 6.529 11.585 1.00 0.00 O ATOM 71 CB ILE A 5 2.106 8.875 13.078 1.00 0.00 C ATOM 72 CG1 ILE A 5 2.180 10.331 13.548 1.00 0.00 C ATOM 73 CG2 ILE A 5 3.236 8.584 12.091 1.00 0.00 C ATOM 74 CD1 ILE A 5 2.431 11.251 12.350 1.00 0.00 C ATOM 0 H ILE A 5 -0.036 8.636 14.375 1.00 0.00 H new ATOM 0 HA ILE A 5 0.652 9.217 11.490 1.00 0.00 H new ATOM 0 HB ILE A 5 2.208 8.217 13.941 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.250 10.610 14.044 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.979 10.446 14.280 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.196 8.759 12.576 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.177 7.545 11.767 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.141 9.240 11.226 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.483 12.285 12.690 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.372 10.978 11.873 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.617 11.145 11.633 1.00 0.00 H new ATOM 86 N GLY A 6 -0.529 6.638 12.135 1.00 0.00 N ATOM 87 CA GLY A 6 -0.760 5.209 11.773 1.00 0.00 C ATOM 88 C GLY A 6 -1.895 5.111 10.752 1.00 0.00 C ATOM 89 O GLY A 6 -2.525 4.083 10.609 1.00 0.00 O ATOM 0 H GLY A 6 -1.351 7.132 12.482 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.151 4.777 11.360 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.010 4.634 12.665 1.00 0.00 H new ATOM 93 N ALA A 7 -2.159 6.171 10.038 1.00 0.00 N ATOM 94 CA ALA A 7 -3.251 6.137 9.025 1.00 0.00 C ATOM 95 C ALA A 7 -2.751 6.709 7.696 1.00 0.00 C ATOM 96 O ALA A 7 -3.505 7.268 6.925 1.00 0.00 O ATOM 97 CB ALA A 7 -4.359 7.015 9.604 1.00 0.00 C ATOM 0 H ALA A 7 -1.665 7.060 10.113 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.600 5.124 8.826 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.202 7.040 8.913 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.686 6.605 10.560 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.981 8.027 9.753 1.00 0.00 H new ATOM 103 N THR A 8 -1.481 6.574 7.426 1.00 0.00 N ATOM 104 CA THR A 8 -0.926 7.111 6.151 1.00 0.00 C ATOM 105 C THR A 8 -0.794 5.993 5.113 1.00 0.00 C ATOM 106 O THR A 8 -0.945 4.826 5.420 1.00 0.00 O ATOM 107 CB THR A 8 0.451 7.661 6.524 1.00 0.00 C ATOM 108 OG1 THR A 8 0.366 8.339 7.770 1.00 0.00 O ATOM 109 CG2 THR A 8 0.927 8.632 5.444 1.00 0.00 C ATOM 0 H THR A 8 -0.803 6.114 8.034 1.00 0.00 H new ATOM 0 HA THR A 8 -1.568 7.874 5.711 1.00 0.00 H new ATOM 0 HB THR A 8 1.161 6.838 6.605 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.248 8.691 8.012 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.909 9.022 5.713 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.993 8.110 4.489 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.219 9.457 5.359 1.00 0.00 H new ATOM 117 N VAL A 9 -0.509 6.341 3.890 1.00 0.00 N ATOM 118 CA VAL A 9 -0.363 5.302 2.830 1.00 0.00 C ATOM 119 C VAL A 9 0.834 5.635 1.933 1.00 0.00 C ATOM 120 O VAL A 9 0.877 5.267 0.776 1.00 0.00 O ATOM 121 CB VAL A 9 -1.665 5.362 2.031 1.00 0.00 C ATOM 122 CG1 VAL A 9 -1.665 4.261 0.971 1.00 0.00 C ATOM 123 CG2 VAL A 9 -2.851 5.158 2.977 1.00 0.00 C ATOM 0 H VAL A 9 -0.370 7.302 3.577 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.188 4.309 3.244 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.749 6.334 1.544 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.593 4.304 0.402 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.820 4.404 0.298 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -1.582 3.289 1.456 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.781 5.200 2.409 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.766 4.186 3.462 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.852 5.942 3.734 1.00 0.00 H new ATOM 133 N GLY A 10 1.802 6.331 2.461 1.00 0.00 N ATOM 134 CA GLY A 10 2.994 6.694 1.644 1.00 0.00 C ATOM 135 C GLY A 10 3.756 5.427 1.252 1.00 0.00 C ATOM 136 O GLY A 10 3.162 4.399 0.991 1.00 0.00 O ATOM 0 H GLY A 10 1.819 6.665 3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.683 7.234 0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.645 7.361 2.209 1.00 0.00 H new ATOM 140 N PRO A 11 5.055 5.548 1.226 1.00 0.00 N ATOM 141 CA PRO A 11 5.921 4.401 0.860 1.00 0.00 C ATOM 142 C PRO A 11 5.984 3.391 2.009 1.00 0.00 C ATOM 143 O PRO A 11 5.743 2.215 1.827 1.00 0.00 O ATOM 144 CB PRO A 11 7.285 5.044 0.627 1.00 0.00 C ATOM 145 CG PRO A 11 7.267 6.303 1.435 1.00 0.00 C ATOM 146 CD PRO A 11 5.831 6.754 1.529 1.00 0.00 C ATOM 0 HA PRO A 11 5.560 3.851 -0.009 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.092 4.383 0.945 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.445 5.256 -0.430 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.681 6.128 2.428 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.881 7.071 0.964 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.598 7.138 2.522 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.617 7.554 0.820 1.00 0.00 H new ATOM 154 N SER A 12 6.307 3.841 3.190 1.00 0.00 N ATOM 155 CA SER A 12 6.386 2.906 4.350 1.00 0.00 C ATOM 156 C SER A 12 5.132 2.029 4.411 1.00 0.00 C ATOM 157 O SER A 12 5.206 0.837 4.637 1.00 0.00 O ATOM 158 CB SER A 12 6.469 3.808 5.580 1.00 0.00 C ATOM 159 OG SER A 12 7.437 4.824 5.349 1.00 0.00 O ATOM 0 H SER A 12 6.520 4.816 3.403 1.00 0.00 H new ATOM 0 HA SER A 12 7.240 2.233 4.279 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.496 4.255 5.784 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.741 3.222 6.458 1.00 0.00 H new ATOM 0 HG SER A 12 7.493 5.407 6.135 1.00 0.00 H new ATOM 165 N VAL A 13 3.981 2.609 4.210 1.00 0.00 N ATOM 166 CA VAL A 13 2.723 1.808 4.256 1.00 0.00 C ATOM 167 C VAL A 13 2.725 0.757 3.142 1.00 0.00 C ATOM 168 O VAL A 13 2.265 -0.351 3.321 1.00 0.00 O ATOM 169 CB VAL A 13 1.599 2.821 4.037 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.269 2.084 3.888 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.527 3.768 5.236 1.00 0.00 C ATOM 0 H VAL A 13 3.856 3.603 4.016 1.00 0.00 H new ATOM 0 HA VAL A 13 2.609 1.272 5.198 1.00 0.00 H new ATOM 0 HB VAL A 13 1.798 3.395 3.132 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.532 2.807 3.732 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.321 1.409 3.033 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.068 1.509 4.792 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.726 4.491 5.081 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.328 3.194 6.141 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.476 4.295 5.341 1.00 0.00 H new ATOM 181 N TRP A 14 3.242 1.101 1.995 1.00 0.00 N ATOM 182 CA TRP A 14 3.275 0.125 0.868 1.00 0.00 C ATOM 183 C TRP A 14 4.187 -1.057 1.221 1.00 0.00 C ATOM 184 O TRP A 14 3.863 -2.200 0.965 1.00 0.00 O ATOM 185 CB TRP A 14 3.840 0.913 -0.316 1.00 0.00 C ATOM 186 CG TRP A 14 4.328 -0.028 -1.370 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.608 -0.112 -1.802 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.574 -1.018 -2.127 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.686 -1.090 -2.777 1.00 0.00 N ATOM 190 CE2 TRP A 14 4.459 -1.678 -3.013 1.00 0.00 C ATOM 191 CE3 TRP A 14 2.222 -1.405 -2.132 1.00 0.00 C ATOM 192 CZ2 TRP A 14 4.019 -2.684 -3.872 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.775 -2.418 -2.996 1.00 0.00 C ATOM 194 CH2 TRP A 14 2.672 -3.056 -3.864 1.00 0.00 C ATOM 0 H TRP A 14 3.643 2.016 1.789 1.00 0.00 H new ATOM 0 HA TRP A 14 2.292 -0.291 0.647 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.071 1.567 -0.728 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.657 1.553 0.019 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.433 0.486 -1.444 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.546 -1.346 -3.263 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.523 -0.920 -1.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.714 -3.172 -4.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.734 -2.707 -2.992 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.322 -3.834 -4.526 1.00 0.00 H new ATOM 205 N ALA A 15 5.321 -0.790 1.808 1.00 0.00 N ATOM 206 CA ALA A 15 6.250 -1.897 2.176 1.00 0.00 C ATOM 207 C ALA A 15 5.639 -2.753 3.288 1.00 0.00 C ATOM 208 O ALA A 15 5.934 -3.925 3.416 1.00 0.00 O ATOM 209 CB ALA A 15 7.519 -1.200 2.671 1.00 0.00 C ATOM 0 H ALA A 15 5.645 0.147 2.049 1.00 0.00 H new ATOM 0 HA ALA A 15 6.451 -2.564 1.337 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.255 -1.949 2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.928 -0.580 1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.279 -0.574 3.530 1.00 0.00 H new ATOM 215 N TYR A 16 4.788 -2.178 4.094 1.00 0.00 N ATOM 216 CA TYR A 16 4.161 -2.960 5.196 1.00 0.00 C ATOM 217 C TYR A 16 3.067 -3.875 4.638 1.00 0.00 C ATOM 218 O TYR A 16 2.808 -4.940 5.165 1.00 0.00 O ATOM 219 CB TYR A 16 3.557 -1.913 6.132 1.00 0.00 C ATOM 220 CG TYR A 16 3.683 -2.384 7.562 1.00 0.00 C ATOM 221 CD1 TYR A 16 4.931 -2.367 8.197 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.552 -2.839 8.251 1.00 0.00 C ATOM 223 CE1 TYR A 16 5.047 -2.804 9.522 1.00 0.00 C ATOM 224 CE2 TYR A 16 2.668 -3.275 9.577 1.00 0.00 C ATOM 225 CZ TYR A 16 3.917 -3.259 10.211 1.00 0.00 C ATOM 226 OH TYR A 16 4.032 -3.689 11.518 1.00 0.00 O ATOM 0 H TYR A 16 4.500 -1.201 4.037 1.00 0.00 H new ATOM 0 HA TYR A 16 4.880 -3.599 5.709 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.068 -0.959 6.006 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.509 -1.748 5.883 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.803 -2.017 7.665 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.590 -2.854 7.760 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.009 -2.790 10.013 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.796 -3.623 10.110 1.00 0.00 H new ATOM 0 HH TYR A 16 3.153 -3.970 11.848 1.00 0.00 H new ATOM 236 N LEU A 17 2.423 -3.472 3.577 1.00 0.00 N ATOM 237 CA LEU A 17 1.350 -4.320 2.989 1.00 0.00 C ATOM 238 C LEU A 17 1.978 -5.414 2.116 1.00 0.00 C ATOM 239 O LEU A 17 1.440 -6.494 1.970 1.00 0.00 O ATOM 240 CB LEU A 17 0.487 -3.338 2.172 1.00 0.00 C ATOM 241 CG LEU A 17 0.245 -3.861 0.750 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.627 -5.116 0.808 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.466 -2.784 -0.073 1.00 0.00 C ATOM 0 H LEU A 17 2.594 -2.591 3.092 1.00 0.00 H new ATOM 0 HA LEU A 17 0.747 -4.841 3.733 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.469 -3.186 2.674 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.981 -2.367 2.126 1.00 0.00 H new ATOM 0 HG LEU A 17 1.200 -4.105 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.798 -5.487 -0.203 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.122 -5.883 1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.583 -4.874 1.273 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.639 -3.153 -1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.421 -2.541 0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.155 -1.889 -0.115 1.00 0.00 H new ATOM 255 N VAL A 18 3.115 -5.140 1.543 1.00 0.00 N ATOM 256 CA VAL A 18 3.786 -6.159 0.685 1.00 0.00 C ATOM 257 C VAL A 18 4.504 -7.187 1.562 1.00 0.00 C ATOM 258 O VAL A 18 4.512 -8.367 1.272 1.00 0.00 O ATOM 259 CB VAL A 18 4.788 -5.367 -0.161 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.839 -6.316 -0.739 1.00 0.00 C ATOM 261 CG2 VAL A 18 4.046 -4.674 -1.305 1.00 0.00 C ATOM 0 H VAL A 18 3.611 -4.253 1.631 1.00 0.00 H new ATOM 0 HA VAL A 18 3.082 -6.711 0.062 1.00 0.00 H new ATOM 0 HB VAL A 18 5.280 -4.622 0.464 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.550 -5.749 -1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.367 -6.813 0.075 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.350 -7.063 -1.364 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.756 -4.109 -1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.555 -5.423 -1.927 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.298 -3.996 -0.895 1.00 0.00 H new ATOM 271 N ALA A 19 5.103 -6.749 2.635 1.00 0.00 N ATOM 272 CA ALA A 19 5.815 -7.704 3.532 1.00 0.00 C ATOM 273 C ALA A 19 4.802 -8.583 4.270 1.00 0.00 C ATOM 274 O ALA A 19 4.918 -9.793 4.298 1.00 0.00 O ATOM 275 CB ALA A 19 6.583 -6.824 4.520 1.00 0.00 C ATOM 0 H ALA A 19 5.131 -5.773 2.930 1.00 0.00 H new ATOM 0 HA ALA A 19 6.479 -8.372 2.984 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.135 -7.455 5.217 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.281 -6.189 3.975 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.881 -6.200 5.074 1.00 0.00 H new ATOM 281 N LEU A 20 3.809 -7.984 4.868 1.00 0.00 N ATOM 282 CA LEU A 20 2.788 -8.785 5.601 1.00 0.00 C ATOM 283 C LEU A 20 2.106 -9.772 4.649 1.00 0.00 C ATOM 284 O LEU A 20 2.012 -10.950 4.924 1.00 0.00 O ATOM 285 CB LEU A 20 1.781 -7.760 6.123 1.00 0.00 C ATOM 286 CG LEU A 20 2.251 -7.232 7.478 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.462 -5.974 7.836 1.00 0.00 C ATOM 288 CD2 LEU A 20 2.021 -8.300 8.550 1.00 0.00 C ATOM 0 H LEU A 20 3.660 -6.975 4.881 1.00 0.00 H new ATOM 0 HA LEU A 20 3.226 -9.374 6.407 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.682 -6.938 5.414 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.797 -8.218 6.220 1.00 0.00 H new ATOM 0 HG LEU A 20 3.313 -6.993 7.426 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.797 -5.597 8.802 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.625 -5.213 7.073 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.400 -6.213 7.888 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.356 -7.924 9.516 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.959 -8.540 8.603 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.584 -9.198 8.295 1.00 0.00 H new ATOM 300 N VAL A 21 1.631 -9.297 3.529 1.00 0.00 N ATOM 301 CA VAL A 21 0.957 -10.209 2.561 1.00 0.00 C ATOM 302 C VAL A 21 1.993 -11.090 1.856 1.00 0.00 C ATOM 303 O VAL A 21 1.665 -12.105 1.273 1.00 0.00 O ATOM 304 CB VAL A 21 0.269 -9.283 1.557 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.560 -10.116 0.578 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.652 -8.314 2.305 1.00 0.00 C ATOM 0 H VAL A 21 1.680 -8.319 3.243 1.00 0.00 H new ATOM 0 HA VAL A 21 0.249 -10.879 3.049 1.00 0.00 H new ATOM 0 HB VAL A 21 1.023 -8.720 1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.050 -9.456 -0.137 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.093 -10.808 0.045 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.314 -10.679 1.128 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.143 -7.654 1.590 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.406 -8.879 2.854 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.064 -7.719 3.004 1.00 0.00 H new ATOM 316 N GLY A 22 3.240 -10.710 1.906 1.00 0.00 N ATOM 317 CA GLY A 22 4.294 -11.527 1.241 1.00 0.00 C ATOM 318 C GLY A 22 4.615 -12.750 2.101 1.00 0.00 C ATOM 319 O GLY A 22 5.058 -13.768 1.608 1.00 0.00 O ATOM 0 H GLY A 22 3.574 -9.870 2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.955 -11.843 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.193 -10.928 1.093 1.00 0.00 H new ATOM 323 N ALA A 23 4.393 -12.659 3.383 1.00 0.00 N ATOM 324 CA ALA A 23 4.686 -13.820 4.275 1.00 0.00 C ATOM 325 C ALA A 23 3.594 -14.884 4.132 1.00 0.00 C ATOM 326 O ALA A 23 3.867 -16.067 4.116 1.00 0.00 O ATOM 327 CB ALA A 23 4.689 -13.241 5.689 1.00 0.00 C ATOM 0 H ALA A 23 4.022 -11.833 3.853 1.00 0.00 H new ATOM 0 HA ALA A 23 5.633 -14.302 4.030 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.898 -14.034 6.407 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.457 -12.471 5.765 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.714 -12.804 5.905 1.00 0.00 H new ATOM 333 N ALA A 24 2.363 -14.471 4.027 1.00 0.00 N ATOM 334 CA ALA A 24 1.255 -15.459 3.884 1.00 0.00 C ATOM 335 C ALA A 24 1.182 -15.965 2.441 1.00 0.00 C ATOM 336 O ALA A 24 0.768 -17.079 2.185 1.00 0.00 O ATOM 337 CB ALA A 24 -0.014 -14.686 4.245 1.00 0.00 C ATOM 0 H ALA A 24 2.074 -13.493 4.034 1.00 0.00 H new ATOM 0 HA ALA A 24 1.395 -16.332 4.521 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.878 -15.346 4.164 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.064 -14.315 5.267 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.135 -13.845 3.562 1.00 0.00 H new ATOM 343 N ALA A 25 1.583 -15.157 1.498 1.00 0.00 N ATOM 344 CA ALA A 25 1.535 -15.596 0.073 1.00 0.00 C ATOM 345 C ALA A 25 2.582 -16.683 -0.180 1.00 0.00 C ATOM 346 O ALA A 25 2.564 -17.353 -1.193 1.00 0.00 O ATOM 347 CB ALA A 25 1.857 -14.341 -0.739 1.00 0.00 C ATOM 0 H ALA A 25 1.941 -14.214 1.651 1.00 0.00 H new ATOM 0 HA ALA A 25 0.567 -16.019 -0.197 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.841 -14.581 -1.802 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.114 -13.572 -0.530 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.846 -13.974 -0.465 1.00 0.00 H new ATOM 353 N VAL A 26 3.496 -16.862 0.734 1.00 0.00 N ATOM 354 CA VAL A 26 4.546 -17.906 0.547 1.00 0.00 C ATOM 355 C VAL A 26 3.971 -19.293 0.849 1.00 0.00 C ATOM 356 O VAL A 26 4.547 -20.305 0.499 1.00 0.00 O ATOM 357 CB VAL A 26 5.643 -17.550 1.550 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.683 -18.670 1.590 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.317 -16.245 1.123 1.00 0.00 C ATOM 0 H VAL A 26 3.562 -16.331 1.602 1.00 0.00 H new ATOM 0 HA VAL A 26 4.923 -17.934 -0.475 1.00 0.00 H new ATOM 0 HB VAL A 26 5.204 -17.428 2.540 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.465 -18.415 2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.204 -19.601 1.893 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.123 -18.793 0.600 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.100 -15.989 1.837 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.755 -16.369 0.133 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.577 -15.446 1.094 1.00 0.00 H new ATOM 369 N THR A 27 2.840 -19.347 1.497 1.00 0.00 N ATOM 370 CA THR A 27 2.229 -20.668 1.823 1.00 0.00 C ATOM 371 C THR A 27 0.989 -20.905 0.956 1.00 0.00 C ATOM 372 O THR A 27 0.812 -21.963 0.384 1.00 0.00 O ATOM 373 CB THR A 27 1.843 -20.573 3.300 1.00 0.00 C ATOM 374 OG1 THR A 27 2.997 -20.265 4.070 1.00 0.00 O ATOM 375 CG2 THR A 27 1.259 -21.908 3.765 1.00 0.00 C ATOM 0 H THR A 27 2.312 -18.534 1.815 1.00 0.00 H new ATOM 0 HA THR A 27 2.911 -21.497 1.634 1.00 0.00 H new ATOM 0 HB THR A 27 1.098 -19.789 3.431 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.751 -20.202 5.017 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.985 -21.838 4.818 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.374 -22.143 3.174 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.002 -22.695 3.635 1.00 0.00 H new ATOM 383 N ALA A 28 0.130 -19.928 0.853 1.00 0.00 N ATOM 384 CA ALA A 28 -1.096 -20.098 0.022 1.00 0.00 C ATOM 385 C ALA A 28 -0.804 -19.728 -1.434 1.00 0.00 C ATOM 386 O ALA A 28 -1.272 -18.726 -1.937 1.00 0.00 O ATOM 387 CB ALA A 28 -2.118 -19.133 0.624 1.00 0.00 C ATOM 0 H ALA A 28 0.224 -19.020 1.308 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.456 -21.127 0.022 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.052 -19.198 0.066 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.298 -19.397 1.666 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.733 -18.115 0.569 1.00 0.00 H new ATOM 393 N ALA A 29 -0.031 -20.528 -2.115 1.00 0.00 N ATOM 394 CA ALA A 29 0.291 -20.221 -3.539 1.00 0.00 C ATOM 395 C ALA A 29 -0.485 -21.155 -4.471 1.00 0.00 C ATOM 396 O ALA A 29 -0.144 -21.319 -5.627 1.00 0.00 O ATOM 397 CB ALA A 29 1.796 -20.466 -3.663 1.00 0.00 C ATOM 0 H ALA A 29 0.392 -21.381 -1.748 1.00 0.00 H new ATOM 0 HA ALA A 29 0.019 -19.202 -3.815 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.115 -20.262 -4.685 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.330 -19.807 -2.978 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.017 -21.504 -3.414 1.00 0.00 H new ATOM 403 N ASN A 30 -1.528 -21.768 -3.979 1.00 0.00 N ATOM 404 CA ASN A 30 -2.324 -22.691 -4.839 1.00 0.00 C ATOM 405 C ASN A 30 -3.794 -22.263 -4.856 1.00 0.00 C ATOM 406 O ASN A 30 -4.050 -21.082 -4.687 1.00 0.00 O ATOM 407 CB ASN A 30 -2.174 -24.065 -4.187 1.00 0.00 C ATOM 408 CG ASN A 30 -1.537 -25.038 -5.181 1.00 0.00 C ATOM 409 OD1 ASN A 30 -0.408 -25.452 -5.003 1.00 0.00 O ATOM 410 ND2 ASN A 30 -2.216 -25.420 -6.227 1.00 0.00 N ATOM 411 OXT ASN A 30 -4.640 -23.124 -5.036 1.00 0.00 O ATOM 0 H ASN A 30 -1.863 -21.670 -3.021 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.982 -22.690 -5.874 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.557 -23.988 -3.292 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.149 -24.437 -3.872 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.800 -26.067 -6.897 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.163 -25.072 -6.375 1.00 0.00 H new TER 418 ASN A 30