USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 hydrogens (21 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 NoAdj-H: A 19 DSG HA : A 19 DSG CA : A 13 CYS SG :(H bumps) USER MOD NoAdj-H: A 19 DSG H2 : A 19 DSG N : A 18 LEU C :(H bumps) USER MOD NoAdj-H: A 19 DSG H : A 19 DSG N : A 18 LEU C :(H bumps) USER MOD NoAdj-H: A 22 2TL HA : A 22 2TL CA : A 10 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 2TL H2 : A 22 2TL N : A 21 VAL C :(H bumps) USER MOD NoAdj-H: A 22 2TL H : A 22 2TL N : A 21 VAL C :(H bumps) USER MOD NoAdj-H: A 25 2TL HA : A 25 2TL CA : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 25 2TL H2 : A 25 2TL N : A 24 ALA C :(H bumps) USER MOD NoAdj-H: A 25 2TL H : A 25 2TL N : A 24 ALA C :(H bumps) USER MOD NoAdj-H: A 28 DSN HA : A 28 DSN CA : A 4 CYS SG :(H bumps) USER MOD NoAdj-H: A 28 DSN H2 : A 28 DSN N : A 27 ALA C :(H bumps) USER MOD NoAdj-H: A 28 DSN H : A 28 DSN N : A 27 ALA C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -162:sc= 0.242 (180deg=0.127) USER MOD Single : A 3 THR OG1 : rot 171:sc= 1.95 USER MOD Single : A 6 SER OG : rot -60:sc= 1.53 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 2TL OG1 : rot 47:sc= 0.768 USER MOD Single : A 25 2TL OG1 : rot -107:sc= 0.589 USER MOD Single : A 28 DSN OG : rot 62:sc= 0.418 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 79:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.084 -6.662 -0.526 1.00 64.10 N ATOM 2 CA ASP A 1 3.457 -6.177 -0.615 1.00 53.11 C ATOM 3 C ASP A 1 3.525 -4.884 -1.422 1.00 13.12 C ATOM 4 O ASP A 1 2.991 -4.803 -2.528 1.00 41.51 O ATOM 5 CB ASP A 1 4.355 -7.238 -1.252 1.00 61.14 C ATOM 6 CG ASP A 1 4.147 -7.349 -2.750 1.00 44.11 C ATOM 7 OD1 ASP A 1 2.978 -7.422 -3.184 1.00 2.05 O ATOM 8 OD2 ASP A 1 5.154 -7.362 -3.489 1.00 11.42 O ATOM 0 H1 ASP A 1 2.007 -7.344 0.255 1.00 64.10 H new ATOM 0 H2 ASP A 1 1.444 -5.861 -0.351 1.00 64.10 H new ATOM 0 H3 ASP A 1 1.821 -7.127 -1.419 1.00 64.10 H new ATOM 0 HA ASP A 1 3.810 -5.973 0.396 1.00 53.11 H new ATOM 0 HB2 ASP A 1 5.398 -6.996 -1.050 1.00 61.14 H new ATOM 0 HB3 ASP A 1 4.156 -8.204 -0.788 1.00 61.14 H new ATOM 13 N TRP A 2 4.183 -3.876 -0.860 1.00 72.51 N ATOM 14 CA TRP A 2 4.319 -2.587 -1.527 1.00 43.41 C ATOM 15 C TRP A 2 5.028 -2.739 -2.868 1.00 64.52 C ATOM 16 O TRP A 2 4.625 -2.143 -3.867 1.00 44.32 O ATOM 17 CB TRP A 2 5.089 -1.608 -0.638 1.00 32.41 C ATOM 18 CG TRP A 2 4.259 -1.034 0.470 1.00 11.10 C ATOM 19 CD1 TRP A 2 2.983 -0.555 0.375 1.00 5.10 C ATOM 20 CD2 TRP A 2 4.648 -0.877 1.839 1.00 53.30 C ATOM 21 NE1 TRP A 2 2.556 -0.109 1.603 1.00 70.44 N ATOM 22 CE2 TRP A 2 3.558 -0.297 2.518 1.00 40.45 C ATOM 23 CE3 TRP A 2 5.809 -1.171 2.558 1.00 61.40 C ATOM 24 CZ2 TRP A 2 3.599 -0.006 3.878 1.00 14.45 C ATOM 25 CZ3 TRP A 2 5.848 -0.882 3.909 1.00 51.34 C ATOM 26 CH2 TRP A 2 4.748 -0.304 4.558 1.00 63.53 C ATOM 0 H TRP A 2 4.630 -3.927 0.055 1.00 72.51 H new ATOM 0 HA TRP A 2 3.319 -2.194 -1.709 1.00 43.41 H new ATOM 0 HB2 TRP A 2 5.951 -2.119 -0.209 1.00 32.41 H new ATOM 0 HB3 TRP A 2 5.473 -0.795 -1.253 1.00 32.41 H new ATOM 0 HD1 TRP A 2 2.396 -0.530 -0.531 1.00 5.10 H new ATOM 0 HE1 TRP A 2 1.641 0.296 1.801 1.00 70.44 H new ATOM 0 HE3 TRP A 2 6.661 -1.616 2.067 1.00 61.40 H new ATOM 0 HZ2 TRP A 2 2.753 0.440 4.380 1.00 14.45 H new ATOM 0 HZ3 TRP A 2 6.741 -1.105 4.474 1.00 51.34 H new ATOM 0 HH2 TRP A 2 4.809 -0.090 5.615 1.00 63.53 H new ATOM 37 N THR A 3 6.087 -3.543 -2.885 1.00 24.22 N ATOM 38 CA THR A 3 6.853 -3.774 -4.103 1.00 50.43 C ATOM 39 C THR A 3 7.855 -4.907 -3.917 1.00 4.33 C ATOM 40 O THR A 3 7.959 -5.486 -2.835 1.00 4.31 O ATOM 41 CB THR A 3 7.607 -2.504 -4.542 1.00 15.32 C ATOM 42 OG1 THR A 3 7.659 -1.567 -3.460 1.00 21.10 O ATOM 43 CG2 THR A 3 6.930 -1.861 -5.743 1.00 63.04 C ATOM 0 H THR A 3 6.434 -4.045 -2.068 1.00 24.22 H new ATOM 0 HA THR A 3 6.138 -4.050 -4.878 1.00 50.43 H new ATOM 0 HB THR A 3 8.620 -2.789 -4.825 1.00 15.32 H new ATOM 0 HG1 THR A 3 8.262 -0.830 -3.694 1.00 21.10 H new ATOM 0 HG21 THR A 3 7.480 -0.966 -6.035 1.00 63.04 H new ATOM 0 HG22 THR A 3 6.917 -2.566 -6.574 1.00 63.04 H new ATOM 0 HG23 THR A 3 5.907 -1.589 -5.482 1.00 63.04 H new ATOM 51 N CYS A 4 8.593 -5.219 -4.977 1.00 53.23 N ATOM 52 CA CYS A 4 9.588 -6.283 -4.931 1.00 70.01 C ATOM 53 C CYS A 4 10.719 -5.929 -3.969 1.00 54.12 C ATOM 54 O CYS A 4 11.177 -6.771 -3.197 1.00 72.12 O ATOM 55 CB CYS A 4 10.155 -6.541 -6.329 1.00 34.04 C ATOM 56 SG CYS A 4 9.188 -7.729 -7.315 1.00 40.22 S ATOM 0 H CYS A 4 8.520 -4.749 -5.879 1.00 53.23 H new ATOM 0 HA CYS A 4 9.099 -7.188 -4.572 1.00 70.01 H new ATOM 0 HB2 CYS A 4 10.208 -5.595 -6.868 1.00 34.04 H new ATOM 0 HB3 CYS A 4 11.176 -6.911 -6.233 1.00 34.04 H new ATOM 61 N TRP A 5 11.163 -4.678 -4.022 1.00 75.41 N ATOM 62 CA TRP A 5 12.239 -4.213 -3.156 1.00 2.45 C ATOM 63 C TRP A 5 11.769 -4.113 -1.709 1.00 10.24 C ATOM 64 O TRP A 5 12.559 -4.266 -0.777 1.00 63.25 O ATOM 65 CB TRP A 5 12.754 -2.853 -3.632 1.00 74.35 C ATOM 66 CG TRP A 5 11.669 -1.832 -3.796 1.00 0.22 C ATOM 67 CD1 TRP A 5 11.032 -1.146 -2.801 1.00 24.21 C ATOM 68 CD2 TRP A 5 11.093 -1.383 -5.027 1.00 43.33 C ATOM 69 NE1 TRP A 5 10.096 -0.298 -3.340 1.00 15.21 N ATOM 70 CE2 TRP A 5 10.114 -0.423 -4.704 1.00 32.32 C ATOM 71 CE3 TRP A 5 11.311 -1.696 -6.372 1.00 1.33 C ATOM 72 CZ2 TRP A 5 9.355 0.222 -5.676 1.00 51.33 C ATOM 73 CZ3 TRP A 5 10.557 -1.054 -7.336 1.00 32.34 C ATOM 74 CH2 TRP A 5 9.589 -0.104 -6.984 1.00 41.35 C ATOM 0 H TRP A 5 10.794 -3.968 -4.655 1.00 75.41 H new ATOM 0 HA TRP A 5 13.050 -4.939 -3.206 1.00 2.45 H new ATOM 0 HB2 TRP A 5 13.489 -2.481 -2.918 1.00 74.35 H new ATOM 0 HB3 TRP A 5 13.270 -2.981 -4.584 1.00 74.35 H new ATOM 0 HD1 TRP A 5 11.235 -1.255 -1.746 1.00 24.21 H new ATOM 0 HE1 TRP A 5 9.486 0.324 -2.810 1.00 15.21 H new ATOM 0 HE3 TRP A 5 12.055 -2.426 -6.653 1.00 1.33 H new ATOM 0 HZ2 TRP A 5 8.608 0.954 -5.407 1.00 51.33 H new ATOM 0 HZ3 TRP A 5 10.717 -1.288 -8.378 1.00 32.34 H new ATOM 0 HH2 TRP A 5 9.016 0.381 -7.761 1.00 41.35 H new ATOM 85 N SER A 6 10.478 -3.855 -1.527 1.00 33.31 N ATOM 86 CA SER A 6 9.903 -3.732 -0.192 1.00 43.33 C ATOM 87 C SER A 6 10.051 -5.036 0.586 1.00 45.42 C ATOM 88 O SER A 6 9.978 -5.051 1.815 1.00 43.31 O ATOM 89 CB SER A 6 8.426 -3.344 -0.284 1.00 22.13 C ATOM 90 OG SER A 6 7.601 -4.494 -0.360 1.00 0.41 O ATOM 0 H SER A 6 9.810 -3.727 -2.287 1.00 33.31 H new ATOM 0 HA SER A 6 10.445 -2.949 0.339 1.00 43.33 H new ATOM 0 HB2 SER A 6 8.148 -2.750 0.586 1.00 22.13 H new ATOM 0 HB3 SER A 6 8.265 -2.718 -1.162 1.00 22.13 H new ATOM 0 HG SER A 6 7.839 -5.015 -1.155 1.00 0.41 H new ATOM 96 N CYS A 7 10.260 -6.129 -0.139 1.00 62.43 N ATOM 97 CA CYS A 7 10.418 -7.440 0.480 1.00 4.53 C ATOM 98 C CYS A 7 11.734 -7.522 1.249 1.00 31.32 C ATOM 99 O CYS A 7 11.960 -8.459 2.016 1.00 32.41 O ATOM 100 CB CYS A 7 10.366 -8.539 -0.582 1.00 62.03 C ATOM 101 SG CYS A 7 8.693 -8.880 -1.218 1.00 23.02 S ATOM 0 H CYS A 7 10.324 -6.133 -1.157 1.00 62.43 H new ATOM 0 HA CYS A 7 9.597 -7.584 1.182 1.00 4.53 H new ATOM 0 HB2 CYS A 7 11.009 -8.255 -1.415 1.00 62.03 H new ATOM 0 HB3 CYS A 7 10.777 -9.456 -0.161 1.00 62.03 H new ATOM 106 N LEU A 8 12.598 -6.536 1.039 1.00 5.20 N ATOM 107 CA LEU A 8 13.892 -6.496 1.712 1.00 0.23 C ATOM 108 C LEU A 8 13.716 -6.434 3.226 1.00 23.12 C ATOM 109 O LEU A 8 14.592 -6.857 3.981 1.00 1.32 O ATOM 110 CB LEU A 8 14.702 -5.290 1.232 1.00 70.31 C ATOM 111 CG LEU A 8 14.290 -3.934 1.805 1.00 42.33 C ATOM 112 CD1 LEU A 8 15.047 -3.646 3.092 1.00 34.13 C ATOM 113 CD2 LEU A 8 14.530 -2.829 0.785 1.00 34.53 C ATOM 0 H LEU A 8 12.427 -5.753 0.408 1.00 5.20 H new ATOM 0 HA LEU A 8 14.431 -7.410 1.464 1.00 0.23 H new ATOM 0 HB2 LEU A 8 15.750 -5.462 1.476 1.00 70.31 H new ATOM 0 HB3 LEU A 8 14.631 -5.239 0.145 1.00 70.31 H new ATOM 0 HG LEU A 8 13.225 -3.966 2.033 1.00 42.33 H new ATOM 0 HD11 LEU A 8 14.741 -2.677 3.485 1.00 34.13 H new ATOM 0 HD12 LEU A 8 14.826 -4.421 3.825 1.00 34.13 H new ATOM 0 HD13 LEU A 8 16.118 -3.633 2.889 1.00 34.13 H new ATOM 0 HD21 LEU A 8 14.231 -1.871 1.210 1.00 34.53 H new ATOM 0 HD22 LEU A 8 15.588 -2.797 0.526 1.00 34.53 H new ATOM 0 HD23 LEU A 8 13.943 -3.028 -0.111 1.00 34.53 H new ATOM 125 N VAL A 9 12.577 -5.907 3.664 1.00 43.44 N ATOM 126 CA VAL A 9 12.285 -5.793 5.087 1.00 14.34 C ATOM 127 C VAL A 9 12.139 -7.167 5.730 1.00 21.42 C ATOM 128 O VAL A 9 12.357 -7.330 6.931 1.00 3.42 O ATOM 129 CB VAL A 9 10.997 -4.985 5.333 1.00 55.53 C ATOM 130 CG1 VAL A 9 9.809 -5.655 4.659 1.00 11.12 C ATOM 131 CG2 VAL A 9 10.749 -4.817 6.824 1.00 3.23 C ATOM 0 H VAL A 9 11.841 -5.552 3.053 1.00 43.44 H new ATOM 0 HA VAL A 9 13.126 -5.270 5.541 1.00 14.34 H new ATOM 0 HB VAL A 9 11.122 -3.995 4.895 1.00 55.53 H new ATOM 0 HG11 VAL A 9 8.908 -5.070 4.844 1.00 11.12 H new ATOM 0 HG12 VAL A 9 9.987 -5.717 3.585 1.00 11.12 H new ATOM 0 HG13 VAL A 9 9.679 -6.659 5.064 1.00 11.12 H new ATOM 0 HG21 VAL A 9 9.835 -4.244 6.978 1.00 3.23 H new ATOM 0 HG22 VAL A 9 10.645 -5.798 7.288 1.00 3.23 H new ATOM 0 HG23 VAL A 9 11.589 -4.289 7.275 1.00 3.23 H new ATOM 141 N CYS A 10 11.770 -8.156 4.923 1.00 55.12 N ATOM 142 CA CYS A 10 11.594 -9.518 5.411 1.00 25.24 C ATOM 143 C CYS A 10 12.930 -10.117 5.844 1.00 12.43 C ATOM 144 O CYS A 10 12.981 -10.977 6.723 1.00 55.21 O ATOM 145 CB CYS A 10 10.958 -10.393 4.329 1.00 2.32 C ATOM 146 SG CYS A 10 9.168 -10.128 4.117 1.00 64.15 S ATOM 0 H CYS A 10 11.587 -8.039 3.926 1.00 55.12 H new ATOM 0 HA CYS A 10 10.932 -9.484 6.276 1.00 25.24 H new ATOM 0 HB2 CYS A 10 11.458 -10.200 3.380 1.00 2.32 H new ATOM 0 HB3 CYS A 10 11.133 -11.441 4.574 1.00 2.32 H new ATOM 151 N ALA A 11 14.009 -9.654 5.221 1.00 72.50 N ATOM 152 CA ALA A 11 15.344 -10.142 5.543 1.00 43.31 C ATOM 153 C ALA A 11 15.740 -9.759 6.965 1.00 44.12 C ATOM 154 O ALA A 11 16.702 -10.293 7.516 1.00 1.14 O ATOM 155 CB ALA A 11 16.358 -9.599 4.546 1.00 23.44 C ATOM 0 H ALA A 11 13.984 -8.942 4.491 1.00 72.50 H new ATOM 0 HA ALA A 11 15.333 -11.230 5.478 1.00 43.31 H new ATOM 0 HB1 ALA A 11 17.351 -9.971 4.798 1.00 23.44 H new ATOM 0 HB2 ALA A 11 16.092 -9.927 3.541 1.00 23.44 H new ATOM 0 HB3 ALA A 11 16.358 -8.510 4.584 1.00 23.44 H new ATOM 161 N ALA A 12 14.993 -8.830 7.553 1.00 62.24 N ATOM 162 CA ALA A 12 15.266 -8.377 8.911 1.00 71.21 C ATOM 163 C ALA A 12 14.908 -9.453 9.931 1.00 52.13 C ATOM 164 O ALA A 12 15.279 -9.362 11.101 1.00 4.41 O ATOM 165 CB ALA A 12 14.501 -7.095 9.203 1.00 2.31 C ATOM 0 H ALA A 12 14.194 -8.377 7.110 1.00 62.24 H new ATOM 0 HA ALA A 12 16.334 -8.177 8.993 1.00 71.21 H new ATOM 0 HB1 ALA A 12 14.714 -6.768 10.221 1.00 2.31 H new ATOM 0 HB2 ALA A 12 14.808 -6.320 8.501 1.00 2.31 H new ATOM 0 HB3 ALA A 12 13.432 -7.277 9.097 1.00 2.31 H new ATOM 171 N CYS A 13 14.183 -10.471 9.480 1.00 62.43 N ATOM 172 CA CYS A 13 13.773 -11.565 10.353 1.00 43.43 C ATOM 173 C CYS A 13 14.945 -12.498 10.642 1.00 61.52 C ATOM 174 O CYS A 13 15.316 -13.323 9.806 1.00 1.13 O ATOM 175 CB CYS A 13 12.626 -12.351 9.716 1.00 54.31 C ATOM 176 SG CYS A 13 11.004 -11.531 9.841 1.00 54.21 S ATOM 0 H CYS A 13 13.867 -10.561 8.514 1.00 62.43 H new ATOM 0 HA CYS A 13 13.431 -11.137 11.295 1.00 43.43 H new ATOM 0 HB2 CYS A 13 12.856 -12.520 8.664 1.00 54.31 H new ATOM 0 HB3 CYS A 13 12.564 -13.331 10.190 1.00 54.31 H new ATOM 181 N SER A 14 15.523 -12.363 11.831 1.00 43.21 N ATOM 182 CA SER A 14 16.655 -13.191 12.230 1.00 70.44 C ATOM 183 C SER A 14 16.295 -14.063 13.429 1.00 15.41 C ATOM 184 O SER A 14 16.880 -15.125 13.637 1.00 31.45 O ATOM 185 CB SER A 14 17.863 -12.315 12.566 1.00 14.43 C ATOM 186 OG SER A 14 18.873 -13.066 13.217 1.00 51.13 O ATOM 0 H SER A 14 15.226 -11.688 12.535 1.00 43.21 H new ATOM 0 HA SER A 14 16.909 -13.842 11.393 1.00 70.44 H new ATOM 0 HB2 SER A 14 18.264 -11.877 11.652 1.00 14.43 H new ATOM 0 HB3 SER A 14 17.551 -11.489 13.205 1.00 14.43 H new ATOM 0 HG SER A 14 19.635 -12.483 13.420 1.00 51.13 H new ATOM 192 N VAL A 15 15.326 -13.604 14.216 1.00 61.11 N ATOM 193 CA VAL A 15 14.885 -14.341 15.394 1.00 5.35 C ATOM 194 C VAL A 15 13.809 -15.359 15.036 1.00 42.05 C ATOM 195 O VAL A 15 13.551 -16.295 15.791 1.00 70.53 O ATOM 196 CB VAL A 15 14.338 -13.392 16.477 1.00 3.22 C ATOM 197 CG1 VAL A 15 13.991 -14.166 17.740 1.00 53.33 C ATOM 198 CG2 VAL A 15 15.344 -12.290 16.777 1.00 34.21 C ATOM 0 H VAL A 15 14.832 -12.726 14.059 1.00 61.11 H new ATOM 0 HA VAL A 15 15.758 -14.863 15.785 1.00 5.35 H new ATOM 0 HB VAL A 15 13.426 -12.928 16.102 1.00 3.22 H new ATOM 0 HG11 VAL A 15 13.606 -13.479 18.494 1.00 53.33 H new ATOM 0 HG12 VAL A 15 13.233 -14.915 17.511 1.00 53.33 H new ATOM 0 HG13 VAL A 15 14.885 -14.659 18.121 1.00 53.33 H new ATOM 0 HG21 VAL A 15 14.941 -11.629 17.544 1.00 34.21 H new ATOM 0 HG22 VAL A 15 16.274 -12.733 17.132 1.00 34.21 H new ATOM 0 HG23 VAL A 15 15.538 -11.718 15.870 1.00 34.21 H new ATOM 208 N GLU A 16 13.185 -15.169 13.877 1.00 11.23 N ATOM 209 CA GLU A 16 12.136 -16.071 13.419 1.00 74.54 C ATOM 210 C GLU A 16 12.226 -16.289 11.911 1.00 54.11 C ATOM 211 O GLU A 16 13.029 -15.653 11.227 1.00 12.42 O ATOM 212 CB GLU A 16 10.758 -15.515 13.783 1.00 12.23 C ATOM 213 CG GLU A 16 10.527 -14.094 13.296 1.00 32.32 C ATOM 214 CD GLU A 16 9.262 -13.481 13.865 1.00 51.02 C ATOM 215 OE1 GLU A 16 8.880 -13.851 14.995 1.00 71.22 O ATOM 216 OE2 GLU A 16 8.654 -12.632 13.180 1.00 2.45 O ATOM 0 H GLU A 16 13.388 -14.399 13.239 1.00 11.23 H new ATOM 0 HA GLU A 16 12.275 -17.030 13.917 1.00 74.54 H new ATOM 0 HB2 GLU A 16 9.991 -16.164 13.361 1.00 12.23 H new ATOM 0 HB3 GLU A 16 10.639 -15.543 14.866 1.00 12.23 H new ATOM 0 HG2 GLU A 16 11.382 -13.476 13.572 1.00 32.32 H new ATOM 0 HG3 GLU A 16 10.470 -14.092 12.208 1.00 32.32 H new ATOM 223 N LEU A 17 11.397 -17.192 11.399 1.00 52.00 N ATOM 224 CA LEU A 17 11.382 -17.495 9.972 1.00 50.10 C ATOM 225 C LEU A 17 10.193 -16.829 9.286 1.00 3.03 C ATOM 226 O LEU A 17 10.217 -16.581 8.080 1.00 65.52 O ATOM 227 CB LEU A 17 11.330 -19.008 9.752 1.00 1.23 C ATOM 228 CG LEU A 17 12.680 -19.720 9.662 1.00 45.54 C ATOM 229 CD1 LEU A 17 13.494 -19.174 8.498 1.00 21.51 C ATOM 230 CD2 LEU A 17 13.449 -19.574 10.967 1.00 50.41 C ATOM 0 H LEU A 17 10.726 -17.727 11.951 1.00 52.00 H new ATOM 0 HA LEU A 17 12.299 -17.101 9.533 1.00 50.10 H new ATOM 0 HB2 LEU A 17 10.760 -19.454 10.567 1.00 1.23 H new ATOM 0 HB3 LEU A 17 10.777 -19.203 8.833 1.00 1.23 H new ATOM 0 HG LEU A 17 12.499 -20.781 9.487 1.00 45.54 H new ATOM 0 HD11 LEU A 17 14.452 -19.692 8.449 1.00 21.51 H new ATOM 0 HD12 LEU A 17 12.949 -19.331 7.567 1.00 21.51 H new ATOM 0 HD13 LEU A 17 13.666 -18.107 8.643 1.00 21.51 H new ATOM 0 HD21 LEU A 17 14.407 -20.087 10.884 1.00 50.41 H new ATOM 0 HD22 LEU A 17 13.620 -18.517 11.172 1.00 50.41 H new ATOM 0 HD23 LEU A 17 12.872 -20.013 11.781 1.00 50.41 H new ATOM 242 N LEU A 18 9.155 -16.539 10.063 1.00 62.21 N ATOM 243 CA LEU A 18 7.957 -15.899 9.531 1.00 20.11 C ATOM 244 C LEU A 18 8.306 -14.597 8.818 1.00 43.03 C ATOM 245 O LEU A 18 7.869 -14.357 7.693 1.00 32.32 O ATOM 246 CB LEU A 18 6.959 -15.625 10.657 1.00 32.14 C ATOM 247 CG LEU A 18 6.056 -16.794 11.053 1.00 54.21 C ATOM 248 CD1 LEU A 18 5.209 -17.238 9.870 1.00 22.31 C ATOM 249 CD2 LEU A 18 6.886 -17.954 11.583 1.00 52.22 C ATOM 0 H LEU A 18 9.119 -16.737 11.063 1.00 62.21 H new ATOM 0 HA LEU A 18 7.503 -16.577 8.808 1.00 20.11 H new ATOM 0 HB2 LEU A 18 7.515 -15.307 11.539 1.00 32.14 H new ATOM 0 HB3 LEU A 18 6.327 -14.788 10.360 1.00 32.14 H new ATOM 0 HG LEU A 18 5.388 -16.460 11.847 1.00 54.21 H new ATOM 0 HD11 LEU A 18 4.573 -18.071 10.170 1.00 22.31 H new ATOM 0 HD12 LEU A 18 4.587 -16.408 9.536 1.00 22.31 H new ATOM 0 HD13 LEU A 18 5.860 -17.554 9.055 1.00 22.31 H new ATOM 0 HD21 LEU A 18 6.227 -18.777 11.860 1.00 52.22 H new ATOM 0 HD22 LEU A 18 7.579 -18.288 10.811 1.00 52.22 H new ATOM 0 HD23 LEU A 18 7.448 -17.629 12.459 1.00 52.22 H new HETATM 261 N DSG A 19 9.099 -13.760 9.479 1.00 21.12 N HETATM 262 CA DSG A 19 9.510 -12.483 8.907 1.00 72.01 C HETATM 263 C DSG A 19 10.346 -12.695 7.648 1.00 12.44 C HETATM 264 O DSG A 19 10.450 -11.806 6.802 1.00 53.30 O HETATM 265 CB DSG A 19 8.283 -11.629 8.580 1.00 2.23 C HETATM 266 CG DSG A 19 7.264 -11.627 9.704 1.00 43.14 C HETATM 267 OD1 DSG A 19 6.325 -12.422 9.706 1.00 75.14 O HETATM 268 ND2 DSG A 19 7.447 -10.730 10.666 1.00 31.42 N HETATM 0 HD22 DSG A 19 6.794 -10.681 11.448 1.00 31.42 H new HETATM 0 HD21 DSG A 19 8.240 -10.090 10.623 1.00 31.42 H new HETATM 0 HB3 DSG A 19 8.599 -10.606 8.378 1.00 2.23 H new HETATM 0 HB2 DSG A 19 7.815 -12.004 7.670 1.00 2.23 H new ATOM 274 N LEU A 20 10.941 -13.877 7.532 1.00 54.42 N ATOM 275 CA LEU A 20 11.769 -14.206 6.377 1.00 54.12 C ATOM 276 C LEU A 20 10.905 -14.574 5.175 1.00 52.03 C ATOM 277 O LEU A 20 11.372 -14.569 4.036 1.00 44.41 O ATOM 278 CB LEU A 20 12.713 -15.361 6.714 1.00 75.51 C ATOM 279 CG LEU A 20 14.174 -14.985 6.960 1.00 51.45 C ATOM 280 CD1 LEU A 20 14.941 -16.167 7.530 1.00 25.11 C ATOM 281 CD2 LEU A 20 14.822 -14.497 5.672 1.00 4.53 C ATOM 0 H LEU A 20 10.866 -14.623 8.223 1.00 54.42 H new ATOM 0 HA LEU A 20 12.359 -13.326 6.121 1.00 54.12 H new ATOM 0 HB2 LEU A 20 12.334 -15.866 7.603 1.00 75.51 H new ATOM 0 HB3 LEU A 20 12.677 -16.083 5.898 1.00 75.51 H new ATOM 0 HG LEU A 20 14.203 -14.175 7.688 1.00 51.45 H new ATOM 0 HD11 LEU A 20 15.979 -15.880 7.698 1.00 25.11 H new ATOM 0 HD12 LEU A 20 14.491 -16.471 8.475 1.00 25.11 H new ATOM 0 HD13 LEU A 20 14.904 -16.998 6.826 1.00 25.11 H new ATOM 0 HD21 LEU A 20 15.862 -14.233 5.865 1.00 4.53 H new ATOM 0 HD22 LEU A 20 14.781 -15.287 4.922 1.00 4.53 H new ATOM 0 HD23 LEU A 20 14.288 -13.621 5.305 1.00 4.53 H new ATOM 293 N VAL A 21 9.641 -14.892 5.436 1.00 53.41 N ATOM 294 CA VAL A 21 8.710 -15.259 4.375 1.00 10.15 C ATOM 295 C VAL A 21 8.522 -14.113 3.388 1.00 64.14 C ATOM 296 O VAL A 21 8.198 -14.331 2.220 1.00 65.44 O ATOM 297 CB VAL A 21 7.337 -15.659 4.947 1.00 11.05 C ATOM 298 CG1 VAL A 21 6.376 -16.022 3.826 1.00 61.05 C ATOM 299 CG2 VAL A 21 7.484 -16.812 5.928 1.00 24.43 C ATOM 0 H VAL A 21 9.238 -14.903 6.373 1.00 53.41 H new ATOM 0 HA VAL A 21 9.143 -16.114 3.856 1.00 10.15 H new ATOM 0 HB VAL A 21 6.924 -14.805 5.484 1.00 11.05 H new ATOM 0 HG11 VAL A 21 5.412 -16.302 4.250 1.00 61.05 H new ATOM 0 HG12 VAL A 21 6.247 -15.165 3.165 1.00 61.05 H new ATOM 0 HG13 VAL A 21 6.780 -16.860 3.258 1.00 61.05 H new ATOM 0 HG21 VAL A 21 6.504 -17.081 6.322 1.00 24.43 H new ATOM 0 HG22 VAL A 21 7.918 -17.671 5.417 1.00 24.43 H new ATOM 0 HG23 VAL A 21 8.135 -16.511 6.749 1.00 24.43 H new HETATM 309 N 2TL A 22 8.729 -12.889 3.863 1.00 14.14 N HETATM 310 CA 2TL A 22 8.584 -11.708 3.022 1.00 0.52 C HETATM 311 CB 2TL A 22 7.175 -11.626 2.405 1.00 61.41 C HETATM 312 OG1 2TL A 22 7.013 -10.336 1.805 1.00 72.42 O HETATM 313 CG2 2TL A 22 6.106 -11.804 3.472 1.00 33.21 C HETATM 314 C 2TL A 22 9.618 -11.700 1.902 1.00 23.14 C HETATM 315 O 2TL A 22 9.442 -11.028 0.887 1.00 43.03 O HETATM 0 HG23 2TL A 22 6.225 -12.778 3.947 1.00 33.21 H new HETATM 0 HG22 2TL A 22 6.207 -11.020 4.222 1.00 33.21 H new HETATM 0 HG21 2TL A 22 5.119 -11.742 3.013 1.00 33.21 H new HETATM 0 HG1 2TL A 22 7.800 -10.128 1.259 1.00 72.42 H new HETATM 0 HB 2TL A 22 7.068 -12.418 1.664 1.00 61.41 H new ATOM 322 N ALA A 23 10.698 -12.451 2.095 1.00 74.20 N ATOM 323 CA ALA A 23 11.760 -12.532 1.100 1.00 53.20 C ATOM 324 C ALA A 23 11.198 -12.872 -0.276 1.00 60.33 C ATOM 325 O ALA A 23 11.768 -12.496 -1.300 1.00 53.20 O ATOM 326 CB ALA A 23 12.798 -13.563 1.518 1.00 13.43 C ATOM 0 H ALA A 23 10.860 -13.012 2.931 1.00 74.20 H new ATOM 0 HA ALA A 23 12.240 -11.555 1.037 1.00 53.20 H new ATOM 0 HB1 ALA A 23 13.585 -13.613 0.766 1.00 13.43 H new ATOM 0 HB2 ALA A 23 13.230 -13.276 2.477 1.00 13.43 H new ATOM 0 HB3 ALA A 23 12.323 -14.540 1.612 1.00 13.43 H new ATOM 332 N ALA A 24 10.078 -13.587 -0.293 1.00 31.33 N ATOM 333 CA ALA A 24 9.439 -13.977 -1.543 1.00 72.24 C ATOM 334 C ALA A 24 9.193 -12.765 -2.436 1.00 22.24 C ATOM 335 O ALA A 24 9.187 -12.875 -3.662 1.00 51.43 O ATOM 336 CB ALA A 24 8.131 -14.703 -1.264 1.00 61.10 C ATOM 0 H ALA A 24 9.594 -13.908 0.546 1.00 31.33 H new ATOM 0 HA ALA A 24 10.112 -14.653 -2.070 1.00 72.24 H new ATOM 0 HB1 ALA A 24 7.665 -14.988 -2.207 1.00 61.10 H new ATOM 0 HB2 ALA A 24 8.330 -15.597 -0.673 1.00 61.10 H new ATOM 0 HB3 ALA A 24 7.460 -14.045 -0.712 1.00 61.10 H new HETATM 342 N 2TL A 25 8.990 -11.609 -1.812 1.00 42.43 N HETATM 343 CA 2TL A 25 8.744 -10.376 -2.550 1.00 3.23 C HETATM 344 CB 2TL A 25 7.528 -10.514 -3.485 1.00 1.52 C HETATM 345 OG1 2TL A 25 7.180 -9.214 -3.977 1.00 23.45 O HETATM 346 CG2 2TL A 25 6.333 -11.086 -2.738 1.00 22.44 C HETATM 347 C 2TL A 25 9.962 -9.976 -3.375 1.00 24.34 C HETATM 348 O 2TL A 25 9.834 -9.349 -4.425 1.00 63.33 O HETATM 0 HG23 2TL A 25 6.587 -12.071 -2.345 1.00 22.44 H new HETATM 0 HG22 2TL A 25 6.068 -10.424 -1.914 1.00 22.44 H new HETATM 0 HG21 2TL A 25 5.486 -11.174 -3.419 1.00 22.44 H new HETATM 0 HG1 2TL A 25 6.357 -8.909 -3.541 1.00 23.45 H new HETATM 0 HB 2TL A 25 7.787 -11.187 -4.303 1.00 1.52 H new ATOM 355 N GLY A 26 11.145 -10.343 -2.891 1.00 24.12 N ATOM 356 CA GLY A 26 12.370 -10.013 -3.596 1.00 60.22 C ATOM 357 C GLY A 26 12.418 -10.615 -4.987 1.00 22.14 C ATOM 358 O GLY A 26 13.212 -10.191 -5.826 1.00 73.34 O ATOM 0 H GLY A 26 11.277 -10.863 -2.023 1.00 24.12 H new ATOM 0 HA2 GLY A 26 12.463 -8.929 -3.669 1.00 60.22 H new ATOM 0 HA3 GLY A 26 13.224 -10.368 -3.020 1.00 60.22 H new ATOM 362 N ALA A 27 11.568 -11.607 -5.230 1.00 62.21 N ATOM 363 CA ALA A 27 11.517 -12.268 -6.528 1.00 70.03 C ATOM 364 C ALA A 27 11.240 -11.266 -7.644 1.00 15.02 C ATOM 365 O ALA A 27 11.615 -11.485 -8.795 1.00 71.15 O ATOM 366 CB ALA A 27 10.459 -13.361 -6.523 1.00 35.03 C ATOM 0 H ALA A 27 10.905 -11.971 -4.545 1.00 62.21 H new ATOM 0 HA ALA A 27 12.490 -12.721 -6.715 1.00 70.03 H new ATOM 0 HB1 ALA A 27 10.432 -13.846 -7.499 1.00 35.03 H new ATOM 0 HB2 ALA A 27 10.701 -14.098 -5.758 1.00 35.03 H new ATOM 0 HB3 ALA A 27 9.484 -12.923 -6.309 1.00 35.03 H new HETATM 372 N DSN A 28 10.579 -10.166 -7.295 1.00 24.44 N HETATM 373 CA DSN A 28 10.254 -9.129 -8.266 1.00 43.04 C HETATM 374 C DSN A 28 11.523 -8.535 -8.872 1.00 75.42 C HETATM 375 O DSN A 28 11.648 -8.420 -10.092 1.00 31.31 O HETATM 376 CB DSN A 28 9.365 -9.698 -9.373 1.00 72.24 C HETATM 377 OG DSN A 28 8.930 -8.677 -10.254 1.00 11.30 O HETATM 0 HG DSN A 28 9.707 -8.265 -10.686 1.00 11.30 H new HETATM 0 HB3 DSN A 28 9.915 -10.455 -9.932 1.00 72.24 H new HETATM 0 HB2 DSN A 28 8.501 -10.194 -8.931 1.00 72.24 H new ATOM 382 N THR A 29 12.463 -8.159 -8.011 1.00 34.44 N ATOM 383 CA THR A 29 13.721 -7.577 -8.459 1.00 1.34 C ATOM 384 C THR A 29 14.703 -8.658 -8.895 1.00 2.14 C ATOM 385 O THR A 29 15.622 -8.399 -9.671 1.00 53.35 O ATOM 386 CB THR A 29 14.371 -6.725 -7.352 1.00 41.31 C ATOM 387 OG1 THR A 29 15.651 -6.251 -7.787 1.00 14.23 O ATOM 388 CG2 THR A 29 14.531 -7.531 -6.072 1.00 42.21 C ATOM 0 H THR A 29 12.376 -8.247 -6.999 1.00 34.44 H new ATOM 0 HA THR A 29 13.488 -6.938 -9.310 1.00 1.34 H new ATOM 0 HB THR A 29 13.719 -5.875 -7.148 1.00 41.31 H new ATOM 0 HG1 THR A 29 16.057 -5.709 -7.079 1.00 14.23 H new ATOM 0 HG21 THR A 29 14.992 -6.908 -5.305 1.00 42.21 H new ATOM 0 HG22 THR A 29 13.552 -7.865 -5.728 1.00 42.21 H new ATOM 0 HG23 THR A 29 15.164 -8.398 -6.264 1.00 42.21 H new ATOM 396 N ALA A 30 14.503 -9.871 -8.390 1.00 71.01 N ATOM 397 CA ALA A 30 15.370 -10.992 -8.730 1.00 72.41 C ATOM 398 C ALA A 30 15.010 -11.571 -10.094 1.00 55.23 C ATOM 399 O ALA A 30 15.843 -12.187 -10.758 1.00 4.03 O ATOM 400 CB ALA A 30 15.284 -12.069 -7.659 1.00 22.52 C ATOM 0 H ALA A 30 13.748 -10.102 -7.744 1.00 71.01 H new ATOM 0 HA ALA A 30 16.395 -10.624 -8.779 1.00 72.41 H new ATOM 0 HB1 ALA A 30 15.937 -12.900 -7.926 1.00 22.52 H new ATOM 0 HB2 ALA A 30 15.597 -11.655 -6.701 1.00 22.52 H new ATOM 0 HB3 ALA A 30 14.256 -12.425 -7.582 1.00 22.52 H new ATOM 406 N SER A 31 13.762 -11.369 -10.507 1.00 3.21 N ATOM 407 CA SER A 31 13.290 -11.874 -11.791 1.00 25.53 C ATOM 408 C SER A 31 13.614 -10.893 -12.913 1.00 65.43 C ATOM 409 O SER A 31 13.998 -9.752 -12.662 1.00 21.20 O ATOM 410 CB SER A 31 11.783 -12.129 -11.740 1.00 13.23 C ATOM 411 OG SER A 31 11.468 -13.146 -10.804 1.00 44.23 O ATOM 0 H SER A 31 13.060 -10.859 -9.971 1.00 3.21 H new ATOM 0 HA SER A 31 13.803 -12.814 -11.995 1.00 25.53 H new ATOM 0 HB2 SER A 31 11.264 -11.209 -11.470 1.00 13.23 H new ATOM 0 HB3 SER A 31 11.426 -12.418 -12.729 1.00 13.23 H new ATOM 0 HG SER A 31 11.488 -12.774 -9.898 1.00 44.23 H new TER 417 SER A 31