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+ 164:sc= 0.0298 (180deg=-0.219) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0184 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 2TL OG1 : rot 53:sc= 0.799 USER MOD Single : A 25 2TL OG1 : rot 63:sc= 0.688 USER MOD Single : A 28 DSN OG : rot 34:sc= 0.00302 USER MOD Single : A 29 THR OG1 : rot -82:sc= 1.29 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0682 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.362 -5.878 -4.461 1.00 53.21 N ATOM 2 CA ASP A 1 1.215 -4.772 -4.880 1.00 53.32 C ATOM 3 C ASP A 1 2.423 -4.638 -3.959 1.00 10.24 C ATOM 4 O ASP A 1 2.969 -3.547 -3.789 1.00 74.41 O ATOM 5 CB ASP A 1 0.421 -3.464 -4.894 1.00 71.41 C ATOM 6 CG ASP A 1 -0.454 -3.331 -6.125 1.00 64.23 C ATOM 7 OD1 ASP A 1 -1.282 -4.234 -6.365 1.00 31.15 O ATOM 8 OD2 ASP A 1 -0.309 -2.324 -6.850 1.00 61.32 O ATOM 0 H1 ASP A 1 -0.570 -5.789 -4.915 1.00 53.21 H new ATOM 0 H2 ASP A 1 0.799 -6.779 -4.741 1.00 53.21 H new ATOM 0 H3 ASP A 1 0.247 -5.856 -3.428 1.00 53.21 H new ATOM 0 HA ASP A 1 1.571 -4.983 -5.888 1.00 53.32 H new ATOM 0 HB2 ASP A 1 -0.202 -3.411 -4.001 1.00 71.41 H new ATOM 0 HB3 ASP A 1 1.112 -2.622 -4.850 1.00 71.41 H new ATOM 13 N TRP A 2 2.834 -5.753 -3.366 1.00 3.44 N ATOM 14 CA TRP A 2 3.978 -5.759 -2.460 1.00 34.20 C ATOM 15 C TRP A 2 5.247 -5.323 -3.183 1.00 2.12 C ATOM 16 O TRP A 2 5.745 -6.025 -4.063 1.00 44.04 O ATOM 17 CB TRP A 2 4.171 -7.153 -1.860 1.00 11.21 C ATOM 18 CG TRP A 2 3.304 -7.410 -0.664 1.00 64.24 C ATOM 19 CD1 TRP A 2 3.232 -6.657 0.473 1.00 73.15 C ATOM 20 CD2 TRP A 2 2.389 -8.497 -0.487 1.00 42.15 C ATOM 21 NE1 TRP A 2 2.326 -7.210 1.346 1.00 63.33 N ATOM 22 CE2 TRP A 2 1.795 -8.339 0.780 1.00 21.00 C ATOM 23 CE3 TRP A 2 2.012 -9.587 -1.277 1.00 1.51 C ATOM 24 CZ2 TRP A 2 0.847 -9.231 1.274 1.00 70.13 C ATOM 25 CZ3 TRP A 2 1.071 -10.471 -0.785 1.00 62.24 C ATOM 26 CH2 TRP A 2 0.497 -10.289 0.480 1.00 74.14 C ATOM 0 H TRP A 2 2.393 -6.664 -3.496 1.00 3.44 H new ATOM 0 HA TRP A 2 3.778 -5.050 -1.657 1.00 34.20 H new ATOM 0 HB2 TRP A 2 3.957 -7.902 -2.623 1.00 11.21 H new ATOM 0 HB3 TRP A 2 5.216 -7.277 -1.576 1.00 11.21 H new ATOM 0 HD1 TRP A 2 3.803 -5.759 0.659 1.00 73.15 H new ATOM 0 HE1 TRP A 2 2.088 -6.840 2.266 1.00 63.33 H new ATOM 0 HE3 TRP A 2 2.448 -9.735 -2.254 1.00 1.51 H new ATOM 0 HZ2 TRP A 2 0.404 -9.093 2.249 1.00 70.13 H new ATOM 0 HZ3 TRP A 2 0.773 -11.317 -1.386 1.00 62.24 H new ATOM 0 HH2 TRP A 2 -0.236 -10.998 0.835 1.00 74.14 H new ATOM 37 N THR A 3 5.768 -4.159 -2.806 1.00 33.13 N ATOM 38 CA THR A 3 6.979 -3.629 -3.419 1.00 31.01 C ATOM 39 C THR A 3 8.189 -4.494 -3.084 1.00 13.24 C ATOM 40 O THR A 3 8.358 -4.928 -1.944 1.00 12.13 O ATOM 41 CB THR A 3 7.253 -2.184 -2.963 1.00 2.52 C ATOM 42 OG1 THR A 3 6.017 -1.480 -2.796 1.00 45.40 O ATOM 43 CG2 THR A 3 8.126 -1.454 -3.973 1.00 1.14 C ATOM 0 H THR A 3 5.369 -3.565 -2.079 1.00 33.13 H new ATOM 0 HA THR A 3 6.817 -3.637 -4.497 1.00 31.01 H new ATOM 0 HB THR A 3 7.781 -2.221 -2.010 1.00 2.52 H new ATOM 0 HG1 THR A 3 6.200 -0.562 -2.504 1.00 45.40 H new ATOM 0 HG21 THR A 3 8.306 -0.435 -3.629 1.00 1.14 H new ATOM 0 HG22 THR A 3 9.077 -1.976 -4.076 1.00 1.14 H new ATOM 0 HG23 THR A 3 7.621 -1.427 -4.938 1.00 1.14 H new ATOM 51 N CYS A 4 9.029 -4.741 -4.083 1.00 51.41 N ATOM 52 CA CYS A 4 10.224 -5.554 -3.895 1.00 2.32 C ATOM 53 C CYS A 4 11.226 -4.846 -2.988 1.00 4.44 C ATOM 54 O CYS A 4 12.074 -5.485 -2.364 1.00 40.43 O ATOM 55 CB CYS A 4 10.873 -5.865 -5.245 1.00 51.41 C ATOM 56 SG CYS A 4 9.816 -6.829 -6.373 1.00 24.10 S ATOM 0 H CYS A 4 8.904 -4.389 -5.032 1.00 51.41 H new ATOM 0 HA CYS A 4 9.926 -6.488 -3.419 1.00 2.32 H new ATOM 0 HB2 CYS A 4 11.144 -4.927 -5.730 1.00 51.41 H new ATOM 0 HB3 CYS A 4 11.799 -6.414 -5.073 1.00 51.41 H new ATOM 61 N TRP A 5 11.122 -3.523 -2.919 1.00 62.53 N ATOM 62 CA TRP A 5 12.019 -2.728 -2.088 1.00 62.33 C ATOM 63 C TRP A 5 11.728 -2.949 -0.608 1.00 43.30 C ATOM 64 O TRP A 5 12.644 -3.142 0.192 1.00 52.41 O ATOM 65 CB TRP A 5 11.884 -1.244 -2.432 1.00 0.11 C ATOM 66 CG TRP A 5 12.832 -0.793 -3.502 1.00 33.20 C ATOM 67 CD1 TRP A 5 13.954 -0.033 -3.336 1.00 22.23 C ATOM 68 CD2 TRP A 5 12.738 -1.073 -4.903 1.00 21.10 C ATOM 69 NE1 TRP A 5 14.564 0.176 -4.549 1.00 50.32 N ATOM 70 CE2 TRP A 5 13.838 -0.452 -5.526 1.00 41.13 C ATOM 71 CE3 TRP A 5 11.834 -1.789 -5.691 1.00 74.43 C ATOM 72 CZ2 TRP A 5 14.054 -0.526 -6.900 1.00 5.13 C ATOM 73 CZ3 TRP A 5 12.050 -1.862 -7.054 1.00 54.42 C ATOM 74 CH2 TRP A 5 13.153 -1.234 -7.647 1.00 50.33 C ATOM 0 H TRP A 5 10.426 -2.979 -3.428 1.00 62.53 H new ATOM 0 HA TRP A 5 13.041 -3.048 -2.289 1.00 62.33 H new ATOM 0 HB2 TRP A 5 10.862 -1.045 -2.755 1.00 0.11 H new ATOM 0 HB3 TRP A 5 12.055 -0.653 -1.532 1.00 0.11 H new ATOM 0 HD1 TRP A 5 14.310 0.348 -2.390 1.00 22.23 H new ATOM 0 HE1 TRP A 5 15.419 0.712 -4.698 1.00 50.32 H new ATOM 0 HE3 TRP A 5 10.981 -2.277 -5.243 1.00 74.43 H new ATOM 0 HZ2 TRP A 5 14.903 -0.041 -7.359 1.00 5.13 H new ATOM 0 HZ3 TRP A 5 11.357 -2.413 -7.673 1.00 54.42 H new ATOM 0 HH2 TRP A 5 13.295 -1.310 -8.715 1.00 50.33 H new ATOM 85 N SER A 6 10.449 -2.919 -0.250 1.00 14.01 N ATOM 86 CA SER A 6 10.038 -3.112 1.136 1.00 70.11 C ATOM 87 C SER A 6 10.419 -4.506 1.626 1.00 1.32 C ATOM 88 O SER A 6 10.583 -4.732 2.826 1.00 40.54 O ATOM 89 CB SER A 6 8.529 -2.905 1.276 1.00 13.35 C ATOM 90 OG SER A 6 8.217 -1.534 1.455 1.00 32.03 O ATOM 0 H SER A 6 9.679 -2.763 -0.900 1.00 14.01 H new ATOM 0 HA SER A 6 10.557 -2.375 1.749 1.00 70.11 H new ATOM 0 HB2 SER A 6 8.023 -3.283 0.388 1.00 13.35 H new ATOM 0 HB3 SER A 6 8.157 -3.480 2.124 1.00 13.35 H new ATOM 0 HG SER A 6 7.247 -1.428 1.540 1.00 32.03 H new ATOM 96 N CYS A 7 10.558 -5.438 0.690 1.00 44.14 N ATOM 97 CA CYS A 7 10.920 -6.810 1.024 1.00 74.35 C ATOM 98 C CYS A 7 12.340 -6.880 1.576 1.00 4.20 C ATOM 99 O CYS A 7 12.747 -7.892 2.148 1.00 42.00 O ATOM 100 CB CYS A 7 10.796 -7.707 -0.210 1.00 11.11 C ATOM 101 SG CYS A 7 9.079 -8.112 -0.665 1.00 62.42 S ATOM 0 H CYS A 7 10.425 -5.268 -0.307 1.00 44.14 H new ATOM 0 HA CYS A 7 10.233 -7.163 1.793 1.00 74.35 H new ATOM 0 HB2 CYS A 7 11.278 -7.214 -1.054 1.00 11.11 H new ATOM 0 HB3 CYS A 7 11.341 -8.634 -0.029 1.00 11.11 H new ATOM 106 N LEU A 8 13.090 -5.797 1.401 1.00 25.44 N ATOM 107 CA LEU A 8 14.466 -5.734 1.882 1.00 22.25 C ATOM 108 C LEU A 8 14.522 -5.902 3.398 1.00 54.05 C ATOM 109 O LEU A 8 15.310 -6.692 3.917 1.00 73.41 O ATOM 110 CB LEU A 8 15.107 -4.404 1.481 1.00 30.35 C ATOM 111 CG LEU A 8 16.450 -4.082 2.137 1.00 1.42 C ATOM 112 CD1 LEU A 8 17.538 -3.939 1.084 1.00 53.30 C ATOM 113 CD2 LEU A 8 16.345 -2.814 2.973 1.00 33.41 C ATOM 0 H LEU A 8 12.769 -4.951 0.930 1.00 25.44 H new ATOM 0 HA LEU A 8 15.022 -6.552 1.424 1.00 22.25 H new ATOM 0 HB2 LEU A 8 15.243 -4.401 0.400 1.00 30.35 H new ATOM 0 HB3 LEU A 8 14.408 -3.601 1.717 1.00 30.35 H new ATOM 0 HG LEU A 8 16.717 -4.908 2.797 1.00 1.42 H new ATOM 0 HD11 LEU A 8 18.487 -3.710 1.570 1.00 53.30 H new ATOM 0 HD12 LEU A 8 17.631 -4.872 0.528 1.00 53.30 H new ATOM 0 HD13 LEU A 8 17.277 -3.133 0.399 1.00 53.30 H new ATOM 0 HD21 LEU A 8 17.310 -2.600 3.432 1.00 33.41 H new ATOM 0 HD22 LEU A 8 16.054 -1.980 2.334 1.00 33.41 H new ATOM 0 HD23 LEU A 8 15.595 -2.953 3.752 1.00 33.41 H new ATOM 125 N VAL A 9 13.678 -5.154 4.102 1.00 72.32 N ATOM 126 CA VAL A 9 13.628 -5.222 5.557 1.00 31.54 C ATOM 127 C VAL A 9 13.157 -6.594 6.028 1.00 61.14 C ATOM 128 O VAL A 9 13.350 -6.966 7.186 1.00 41.24 O ATOM 129 CB VAL A 9 12.694 -4.144 6.138 1.00 33.31 C ATOM 130 CG1 VAL A 9 11.248 -4.433 5.764 1.00 12.23 C ATOM 131 CG2 VAL A 9 12.855 -4.057 7.648 1.00 24.02 C ATOM 0 H VAL A 9 13.020 -4.494 3.688 1.00 72.32 H new ATOM 0 HA VAL A 9 14.642 -5.046 5.916 1.00 31.54 H new ATOM 0 HB VAL A 9 12.970 -3.180 5.710 1.00 33.31 H new ATOM 0 HG11 VAL A 9 10.603 -3.661 6.183 1.00 12.23 H new ATOM 0 HG12 VAL A 9 11.147 -4.440 4.679 1.00 12.23 H new ATOM 0 HG13 VAL A 9 10.957 -5.405 6.162 1.00 12.23 H new ATOM 0 HG21 VAL A 9 12.188 -3.290 8.041 1.00 24.02 H new ATOM 0 HG22 VAL A 9 12.607 -5.019 8.096 1.00 24.02 H new ATOM 0 HG23 VAL A 9 13.886 -3.799 7.890 1.00 24.02 H new ATOM 141 N CYS A 10 12.538 -7.344 5.121 1.00 5.25 N ATOM 142 CA CYS A 10 12.039 -8.675 5.442 1.00 62.51 C ATOM 143 C CYS A 10 13.192 -9.637 5.716 1.00 31.14 C ATOM 144 O CYS A 10 13.037 -10.615 6.447 1.00 61.55 O ATOM 145 CB CYS A 10 11.177 -9.209 4.296 1.00 22.22 C ATOM 146 SG CYS A 10 9.534 -9.799 4.815 1.00 74.32 S ATOM 0 H CYS A 10 12.371 -7.052 4.158 1.00 5.25 H new ATOM 0 HA CYS A 10 11.430 -8.600 6.343 1.00 62.51 H new ATOM 0 HB2 CYS A 10 11.051 -8.421 3.553 1.00 22.22 H new ATOM 0 HB3 CYS A 10 11.707 -10.026 3.807 1.00 22.22 H new ATOM 151 N ALA A 11 14.348 -9.351 5.126 1.00 55.42 N ATOM 152 CA ALA A 11 15.527 -10.188 5.308 1.00 13.31 C ATOM 153 C ALA A 11 16.067 -10.073 6.730 1.00 71.24 C ATOM 154 O ALA A 11 16.940 -10.840 7.136 1.00 53.24 O ATOM 155 CB ALA A 11 16.603 -9.810 4.301 1.00 73.43 C ATOM 0 H ALA A 11 14.493 -8.545 4.517 1.00 55.42 H new ATOM 0 HA ALA A 11 15.236 -11.225 5.140 1.00 13.31 H new ATOM 0 HB1 ALA A 11 17.478 -10.443 4.448 1.00 73.43 H new ATOM 0 HB2 ALA A 11 16.220 -9.950 3.290 1.00 73.43 H new ATOM 0 HB3 ALA A 11 16.883 -8.766 4.442 1.00 73.43 H new ATOM 161 N ALA A 12 15.542 -9.111 7.481 1.00 5.32 N ATOM 162 CA ALA A 12 15.971 -8.897 8.858 1.00 64.13 C ATOM 163 C ALA A 12 15.475 -10.016 9.767 1.00 2.03 C ATOM 164 O ALA A 12 15.862 -10.100 10.933 1.00 2.02 O ATOM 165 CB ALA A 12 15.479 -7.548 9.361 1.00 62.14 C ATOM 0 H ALA A 12 14.819 -8.467 7.159 1.00 5.32 H new ATOM 0 HA ALA A 12 17.061 -8.904 8.878 1.00 64.13 H new ATOM 0 HB1 ALA A 12 15.807 -7.402 10.390 1.00 62.14 H new ATOM 0 HB2 ALA A 12 15.887 -6.755 8.734 1.00 62.14 H new ATOM 0 HB3 ALA A 12 14.390 -7.519 9.319 1.00 62.14 H new ATOM 171 N CYS A 13 14.616 -10.874 9.227 1.00 13.34 N ATOM 172 CA CYS A 13 14.065 -11.987 9.990 1.00 30.41 C ATOM 173 C CYS A 13 15.105 -13.089 10.173 1.00 42.15 C ATOM 174 O CYS A 13 15.219 -13.993 9.345 1.00 40.34 O ATOM 175 CB CYS A 13 12.827 -12.551 9.289 1.00 43.52 C ATOM 176 SG CYS A 13 11.258 -11.805 9.837 1.00 2.01 S ATOM 0 H CYS A 13 14.286 -10.820 8.263 1.00 13.34 H new ATOM 0 HA CYS A 13 13.779 -11.614 10.973 1.00 30.41 H new ATOM 0 HB2 CYS A 13 12.932 -12.402 8.214 1.00 43.52 H new ATOM 0 HB3 CYS A 13 12.785 -13.627 9.459 1.00 43.52 H new ATOM 181 N SER A 14 15.862 -13.006 11.262 1.00 33.23 N ATOM 182 CA SER A 14 16.895 -13.993 11.552 1.00 31.53 C ATOM 183 C SER A 14 16.574 -14.755 12.835 1.00 61.02 C ATOM 184 O SER A 14 17.017 -15.888 13.025 1.00 2.34 O ATOM 185 CB SER A 14 18.259 -13.313 11.678 1.00 44.04 C ATOM 186 OG SER A 14 18.837 -13.090 10.403 1.00 63.51 O ATOM 0 H SER A 14 15.779 -12.265 11.958 1.00 33.23 H new ATOM 0 HA SER A 14 16.926 -14.703 10.726 1.00 31.53 H new ATOM 0 HB2 SER A 14 18.149 -12.364 12.202 1.00 44.04 H new ATOM 0 HB3 SER A 14 18.924 -13.933 12.279 1.00 44.04 H new ATOM 0 HG SER A 14 19.707 -12.653 10.510 1.00 63.51 H new ATOM 192 N VAL A 15 15.800 -14.124 13.712 1.00 21.13 N ATOM 193 CA VAL A 15 15.418 -14.741 14.977 1.00 70.12 C ATOM 194 C VAL A 15 14.186 -15.622 14.808 1.00 34.50 C ATOM 195 O VAL A 15 13.898 -16.471 15.651 1.00 31.31 O ATOM 196 CB VAL A 15 15.132 -13.679 16.056 1.00 64.44 C ATOM 197 CG1 VAL A 15 14.872 -14.341 17.400 1.00 13.13 C ATOM 198 CG2 VAL A 15 16.287 -12.694 16.152 1.00 65.21 C ATOM 0 H VAL A 15 15.425 -13.186 13.570 1.00 21.13 H new ATOM 0 HA VAL A 15 16.260 -15.355 15.297 1.00 70.12 H new ATOM 0 HB VAL A 15 14.236 -13.127 15.771 1.00 64.44 H new ATOM 0 HG11 VAL A 15 14.672 -13.576 18.150 1.00 13.13 H new ATOM 0 HG12 VAL A 15 14.010 -15.003 17.319 1.00 13.13 H new ATOM 0 HG13 VAL A 15 15.747 -14.919 17.696 1.00 13.13 H new ATOM 0 HG21 VAL A 15 16.069 -11.951 16.919 1.00 65.21 H new ATOM 0 HG22 VAL A 15 17.200 -13.228 16.414 1.00 65.21 H new ATOM 0 HG23 VAL A 15 16.421 -12.196 15.192 1.00 65.21 H new ATOM 208 N GLU A 16 13.462 -15.415 13.712 1.00 13.25 N ATOM 209 CA GLU A 16 12.259 -16.191 13.434 1.00 64.24 C ATOM 210 C GLU A 16 12.147 -16.505 11.944 1.00 5.14 C ATOM 211 O GLU A 16 12.945 -16.028 11.136 1.00 25.21 O ATOM 212 CB GLU A 16 11.016 -15.432 13.901 1.00 34.40 C ATOM 213 CG GLU A 16 10.971 -15.203 15.402 1.00 20.04 C ATOM 214 CD GLU A 16 10.537 -16.437 16.169 1.00 74.45 C ATOM 215 OE1 GLU A 16 9.886 -17.314 15.562 1.00 25.34 O ATOM 216 OE2 GLU A 16 10.848 -16.526 17.375 1.00 75.01 O ATOM 0 H GLU A 16 13.687 -14.717 13.003 1.00 13.25 H new ATOM 0 HA GLU A 16 12.329 -17.131 13.982 1.00 64.24 H new ATOM 0 HB2 GLU A 16 10.977 -14.468 13.394 1.00 34.40 H new ATOM 0 HB3 GLU A 16 10.127 -15.987 13.600 1.00 34.40 H new ATOM 0 HG2 GLU A 16 11.957 -14.893 15.748 1.00 20.04 H new ATOM 0 HG3 GLU A 16 10.285 -14.385 15.620 1.00 20.04 H new ATOM 223 N LEU A 17 11.152 -17.310 11.589 1.00 45.03 N ATOM 224 CA LEU A 17 10.935 -17.689 10.197 1.00 41.22 C ATOM 225 C LEU A 17 9.772 -16.907 9.595 1.00 51.11 C ATOM 226 O LEU A 17 9.680 -16.749 8.377 1.00 43.22 O ATOM 227 CB LEU A 17 10.663 -19.190 10.093 1.00 60.51 C ATOM 228 CG LEU A 17 11.320 -19.912 8.916 1.00 42.23 C ATOM 229 CD1 LEU A 17 10.779 -19.383 7.596 1.00 3.04 C ATOM 230 CD2 LEU A 17 12.833 -19.759 8.974 1.00 41.33 C ATOM 0 H LEU A 17 10.483 -17.713 12.245 1.00 45.03 H new ATOM 0 HA LEU A 17 11.839 -17.450 9.636 1.00 41.22 H new ATOM 0 HB2 LEU A 17 10.997 -19.664 11.016 1.00 60.51 H new ATOM 0 HB3 LEU A 17 9.585 -19.340 10.029 1.00 60.51 H new ATOM 0 HG LEU A 17 11.079 -20.973 8.985 1.00 42.23 H new ATOM 0 HD11 LEU A 17 11.258 -19.908 6.770 1.00 3.04 H new ATOM 0 HD12 LEU A 17 9.702 -19.545 7.553 1.00 3.04 H new ATOM 0 HD13 LEU A 17 10.989 -18.316 7.518 1.00 3.04 H new ATOM 0 HD21 LEU A 17 13.284 -20.279 8.129 1.00 41.33 H new ATOM 0 HD22 LEU A 17 13.094 -18.702 8.930 1.00 41.33 H new ATOM 0 HD23 LEU A 17 13.207 -20.187 9.904 1.00 41.33 H new ATOM 242 N LEU A 18 8.886 -16.418 10.456 1.00 44.22 N ATOM 243 CA LEU A 18 7.729 -15.649 10.010 1.00 63.43 C ATOM 244 C LEU A 18 8.161 -14.465 9.151 1.00 14.54 C ATOM 245 O LEU A 18 7.646 -14.262 8.053 1.00 51.34 O ATOM 246 CB LEU A 18 6.925 -15.156 11.214 1.00 42.33 C ATOM 247 CG LEU A 18 5.465 -14.792 10.942 1.00 31.52 C ATOM 248 CD1 LEU A 18 4.712 -15.990 10.384 1.00 32.14 C ATOM 249 CD2 LEU A 18 4.797 -14.284 12.211 1.00 31.15 C ATOM 0 H LEU A 18 8.947 -16.540 11.467 1.00 44.22 H new ATOM 0 HA LEU A 18 7.100 -16.302 9.405 1.00 63.43 H new ATOM 0 HB2 LEU A 18 6.949 -15.929 11.983 1.00 42.33 H new ATOM 0 HB3 LEU A 18 7.426 -14.280 11.626 1.00 42.33 H new ATOM 0 HG LEU A 18 5.441 -13.995 10.199 1.00 31.52 H new ATOM 0 HD11 LEU A 18 3.675 -15.713 10.196 1.00 32.14 H new ATOM 0 HD12 LEU A 18 5.177 -16.309 9.451 1.00 32.14 H new ATOM 0 HD13 LEU A 18 4.744 -16.808 11.104 1.00 32.14 H new ATOM 0 HD21 LEU A 18 3.759 -14.030 11.999 1.00 31.15 H new ATOM 0 HD22 LEU A 18 4.832 -15.060 12.976 1.00 31.15 H new ATOM 0 HD23 LEU A 18 5.322 -13.398 12.569 1.00 31.15 H new HETATM 261 N DSG A 19 9.110 -13.686 9.660 1.00 21.24 N HETATM 262 CA DSG A 19 9.613 -12.523 8.939 1.00 50.30 C HETATM 263 C DSG A 19 10.266 -12.938 7.625 1.00 65.35 C HETATM 264 O DSG A 19 10.247 -12.191 6.645 1.00 25.14 O HETATM 265 CB DSG A 19 8.477 -11.535 8.667 1.00 75.24 C HETATM 266 CG DSG A 19 7.628 -11.277 9.897 1.00 53.05 C HETATM 267 OD1 DSG A 19 8.074 -10.639 10.850 1.00 25.10 O HETATM 268 ND2 DSG A 19 6.396 -11.773 9.880 1.00 51.22 N HETATM 0 HD22 DSG A 19 5.778 -11.632 10.679 1.00 51.22 H new HETATM 0 HD21 DSG A 19 6.068 -12.295 9.068 1.00 51.22 H new HETATM 0 HB3 DSG A 19 8.896 -10.593 8.314 1.00 75.24 H new HETATM 0 HB2 DSG A 19 7.845 -11.923 7.868 1.00 75.24 H new ATOM 274 N LEU A 20 10.845 -14.134 7.610 1.00 74.21 N ATOM 275 CA LEU A 20 11.505 -14.650 6.416 1.00 61.21 C ATOM 276 C LEU A 20 10.542 -14.687 5.234 1.00 71.42 C ATOM 277 O LEU A 20 10.961 -14.662 4.077 1.00 63.24 O ATOM 278 CB LEU A 20 12.060 -16.051 6.681 1.00 75.11 C ATOM 279 CG LEU A 20 13.340 -16.419 5.931 1.00 63.01 C ATOM 280 CD1 LEU A 20 14.558 -15.848 6.642 1.00 73.45 C ATOM 281 CD2 LEU A 20 13.461 -17.929 5.791 1.00 23.52 C ATOM 0 H LEU A 20 10.871 -14.764 8.411 1.00 74.21 H new ATOM 0 HA LEU A 20 12.329 -13.980 6.168 1.00 61.21 H new ATOM 0 HB2 LEU A 20 12.248 -16.149 7.750 1.00 75.11 H new ATOM 0 HB3 LEU A 20 11.291 -16.779 6.425 1.00 75.11 H new ATOM 0 HG LEU A 20 13.291 -15.985 4.932 1.00 63.01 H new ATOM 0 HD11 LEU A 20 15.460 -16.120 6.094 1.00 73.45 H new ATOM 0 HD12 LEU A 20 14.476 -14.762 6.689 1.00 73.45 H new ATOM 0 HD13 LEU A 20 14.612 -16.252 7.653 1.00 73.45 H new ATOM 0 HD21 LEU A 20 14.378 -18.172 5.255 1.00 23.52 H new ATOM 0 HD22 LEU A 20 13.488 -18.385 6.781 1.00 23.52 H new ATOM 0 HD23 LEU A 20 12.604 -18.313 5.237 1.00 23.52 H new ATOM 293 N VAL A 21 9.248 -14.745 5.533 1.00 70.41 N ATOM 294 CA VAL A 21 8.224 -14.782 4.495 1.00 24.43 C ATOM 295 C VAL A 21 8.264 -13.521 3.639 1.00 32.53 C ATOM 296 O VAL A 21 7.900 -13.544 2.463 1.00 40.11 O ATOM 297 CB VAL A 21 6.816 -14.935 5.101 1.00 45.30 C ATOM 298 CG1 VAL A 21 5.762 -14.943 4.005 1.00 34.41 C ATOM 299 CG2 VAL A 21 6.733 -16.199 5.943 1.00 70.13 C ATOM 0 H VAL A 21 8.884 -14.767 6.486 1.00 70.41 H new ATOM 0 HA VAL A 21 8.438 -15.649 3.869 1.00 24.43 H new ATOM 0 HB VAL A 21 6.623 -14.081 5.751 1.00 45.30 H new ATOM 0 HG11 VAL A 21 4.774 -15.052 4.451 1.00 34.41 H new ATOM 0 HG12 VAL A 21 5.808 -14.006 3.449 1.00 34.41 H new ATOM 0 HG13 VAL A 21 5.948 -15.776 3.328 1.00 34.41 H new ATOM 0 HG21 VAL A 21 5.732 -16.291 6.363 1.00 70.13 H new ATOM 0 HG22 VAL A 21 6.946 -17.067 5.319 1.00 70.13 H new ATOM 0 HG23 VAL A 21 7.462 -16.146 6.751 1.00 70.13 H new HETATM 309 N 2TL A 22 8.709 -12.420 4.237 1.00 35.42 N HETATM 310 CA 2TL A 22 8.797 -11.149 3.530 1.00 64.32 C HETATM 311 CB 2TL A 22 7.431 -10.728 2.958 1.00 14.44 C HETATM 312 OG1 2TL A 22 7.531 -9.382 2.479 1.00 2.01 O HETATM 313 CG2 2TL A 22 6.355 -10.782 4.033 1.00 51.13 C HETATM 314 C 2TL A 22 9.810 -11.223 2.393 1.00 41.43 C HETATM 315 O 2TL A 22 9.736 -10.457 1.432 1.00 13.45 O HETATM 0 HG23 2TL A 22 6.276 -11.799 4.418 1.00 51.13 H new HETATM 0 HG22 2TL A 22 6.619 -10.106 4.846 1.00 51.13 H new HETATM 0 HG21 2TL A 22 5.399 -10.480 3.606 1.00 51.13 H new HETATM 0 HG1 2TL A 22 8.291 -9.309 1.865 1.00 2.01 H new HETATM 0 HB 2TL A 22 7.160 -11.411 2.153 1.00 14.44 H new ATOM 322 N ALA A 23 10.756 -12.148 2.508 1.00 25.41 N ATOM 323 CA ALA A 23 11.784 -12.322 1.489 1.00 74.25 C ATOM 324 C ALA A 23 11.161 -12.516 0.110 1.00 43.41 C ATOM 325 O ALA A 23 11.773 -12.194 -0.908 1.00 62.03 O ATOM 326 CB ALA A 23 12.678 -13.503 1.836 1.00 2.34 C ATOM 0 H ALA A 23 10.832 -12.789 3.297 1.00 25.41 H new ATOM 0 HA ALA A 23 12.391 -11.417 1.462 1.00 74.25 H new ATOM 0 HB1 ALA A 23 13.441 -13.621 1.066 1.00 2.34 H new ATOM 0 HB2 ALA A 23 13.158 -13.325 2.798 1.00 2.34 H new ATOM 0 HB3 ALA A 23 12.077 -14.410 1.892 1.00 2.34 H new ATOM 332 N ALA A 24 9.942 -13.044 0.085 1.00 40.31 N ATOM 333 CA ALA A 24 9.237 -13.279 -1.169 1.00 11.30 C ATOM 334 C ALA A 24 9.177 -12.009 -2.011 1.00 53.03 C ATOM 335 O ALA A 24 9.176 -12.066 -3.241 1.00 65.35 O ATOM 336 CB ALA A 24 7.834 -13.800 -0.896 1.00 32.13 C ATOM 0 H ALA A 24 9.422 -13.317 0.919 1.00 40.31 H new ATOM 0 HA ALA A 24 9.789 -14.032 -1.732 1.00 11.30 H new ATOM 0 HB1 ALA A 24 7.319 -13.971 -1.841 1.00 32.13 H new ATOM 0 HB2 ALA A 24 7.895 -14.736 -0.341 1.00 32.13 H new ATOM 0 HB3 ALA A 24 7.281 -13.066 -0.309 1.00 32.13 H new HETATM 342 N 2TL A 25 9.125 -10.862 -1.341 1.00 52.34 N HETATM 343 CA 2TL A 25 9.065 -9.578 -2.028 1.00 54.32 C HETATM 344 CB 2TL A 25 7.853 -9.504 -2.976 1.00 71.14 C HETATM 345 OG1 2TL A 25 7.740 -8.165 -3.471 1.00 3.12 O HETATM 346 CG2 2TL A 25 6.569 -9.861 -2.243 1.00 1.15 C HETATM 347 C 2TL A 25 10.337 -9.322 -2.827 1.00 41.54 C HETATM 348 O 2TL A 25 10.301 -8.700 -3.889 1.00 32.52 O HETATM 0 HG23 2TL A 25 6.645 -10.875 -1.849 1.00 1.15 H new HETATM 0 HG22 2TL A 25 6.414 -9.163 -1.420 1.00 1.15 H new HETATM 0 HG21 2TL A 25 5.727 -9.802 -2.933 1.00 1.15 H new HETATM 0 HG1 2TL A 25 8.536 -7.943 -3.997 1.00 3.12 H new HETATM 0 HB 2TL A 25 8.001 -10.212 -3.792 1.00 71.14 H new ATOM 355 N GLY A 26 11.463 -9.804 -2.310 1.00 0.22 N ATOM 356 CA GLY A 26 12.732 -9.616 -2.989 1.00 12.33 C ATOM 357 C GLY A 26 12.702 -10.109 -4.421 1.00 74.55 C ATOM 358 O GLY A 26 13.468 -9.641 -5.263 1.00 14.22 O ATOM 0 H GLY A 26 11.519 -10.321 -1.433 1.00 0.22 H new ATOM 0 HA2 GLY A 26 12.993 -8.558 -2.978 1.00 12.33 H new ATOM 0 HA3 GLY A 26 13.514 -10.143 -2.443 1.00 12.33 H new ATOM 362 N ALA A 27 11.815 -11.060 -4.700 1.00 2.14 N ATOM 363 CA ALA A 27 11.688 -11.617 -6.040 1.00 62.34 C ATOM 364 C ALA A 27 11.402 -10.524 -7.064 1.00 70.35 C ATOM 365 O ALA A 27 11.707 -10.674 -8.248 1.00 1.44 O ATOM 366 CB ALA A 27 10.593 -12.673 -6.072 1.00 14.43 C ATOM 0 H ALA A 27 11.174 -11.460 -4.015 1.00 2.14 H new ATOM 0 HA ALA A 27 12.636 -12.086 -6.303 1.00 62.34 H new ATOM 0 HB1 ALA A 27 10.510 -13.080 -7.080 1.00 14.43 H new ATOM 0 HB2 ALA A 27 10.840 -13.475 -5.376 1.00 14.43 H new ATOM 0 HB3 ALA A 27 9.644 -12.222 -5.783 1.00 14.43 H new HETATM 372 N DSN A 28 10.814 -9.426 -6.602 1.00 15.20 N HETATM 373 CA DSN A 28 10.489 -8.306 -7.478 1.00 33.12 C HETATM 374 C DSN A 28 11.750 -7.730 -8.113 1.00 43.32 C HETATM 375 O DSN A 28 11.716 -7.208 -9.228 1.00 42.13 O HETATM 376 CB DSN A 28 9.512 -8.751 -8.568 1.00 42.33 C HETATM 377 OG DSN A 28 8.353 -9.340 -8.005 1.00 60.34 O HETATM 0 HG DSN A 28 8.137 -8.894 -7.160 1.00 60.34 H new HETATM 0 HB3 DSN A 28 9.228 -7.894 -9.178 1.00 42.33 H new HETATM 0 HB2 DSN A 28 10.002 -9.465 -9.230 1.00 42.33 H new ATOM 382 N THR A 29 12.865 -7.828 -7.395 1.00 50.22 N ATOM 383 CA THR A 29 14.138 -7.316 -7.887 1.00 21.15 C ATOM 384 C THR A 29 14.757 -8.267 -8.904 1.00 70.33 C ATOM 385 O THR A 29 15.544 -7.854 -9.755 1.00 65.30 O ATOM 386 CB THR A 29 15.137 -7.094 -6.735 1.00 35.43 C ATOM 387 OG1 THR A 29 15.575 -8.355 -6.217 1.00 63.41 O ATOM 388 CG2 THR A 29 14.504 -6.275 -5.620 1.00 35.51 C ATOM 0 H THR A 29 12.912 -8.257 -6.471 1.00 50.22 H new ATOM 0 HA THR A 29 13.930 -6.360 -8.367 1.00 21.15 H new ATOM 0 HB THR A 29 15.993 -6.545 -7.127 1.00 35.43 H new ATOM 0 HG1 THR A 29 14.907 -8.701 -5.589 1.00 63.41 H new ATOM 0 HG21 THR A 29 15.228 -6.131 -4.818 1.00 35.51 H new ATOM 0 HG22 THR A 29 14.197 -5.305 -6.010 1.00 35.51 H new ATOM 0 HG23 THR A 29 13.632 -6.802 -5.232 1.00 35.51 H new ATOM 396 N ALA A 30 14.395 -9.543 -8.812 1.00 2.32 N ATOM 397 CA ALA A 30 14.913 -10.552 -9.727 1.00 22.12 C ATOM 398 C ALA A 30 14.138 -10.553 -11.040 1.00 13.42 C ATOM 399 O ALA A 30 14.640 -11.005 -12.068 1.00 44.35 O ATOM 400 CB ALA A 30 14.860 -11.928 -9.080 1.00 21.13 C ATOM 0 H ALA A 30 13.745 -9.902 -8.113 1.00 2.32 H new ATOM 0 HA ALA A 30 15.951 -10.306 -9.949 1.00 22.12 H new ATOM 0 HB1 ALA A 30 15.250 -12.672 -9.775 1.00 21.13 H new ATOM 0 HB2 ALA A 30 15.464 -11.927 -8.173 1.00 21.13 H new ATOM 0 HB3 ALA A 30 13.828 -12.172 -8.828 1.00 21.13 H new ATOM 406 N SER A 31 12.911 -10.044 -10.997 1.00 55.21 N ATOM 407 CA SER A 31 12.064 -9.990 -12.183 1.00 53.20 C ATOM 408 C SER A 31 11.106 -8.804 -12.113 1.00 60.23 C ATOM 409 O SER A 31 10.090 -8.855 -11.422 1.00 52.44 O ATOM 410 CB SER A 31 11.273 -11.291 -12.330 1.00 74.03 C ATOM 411 OG SER A 31 12.134 -12.416 -12.311 1.00 74.33 O ATOM 0 H SER A 31 12.481 -9.663 -10.154 1.00 55.21 H new ATOM 0 HA SER A 31 12.708 -9.864 -13.054 1.00 53.20 H new ATOM 0 HB2 SER A 31 10.546 -11.372 -11.522 1.00 74.03 H new ATOM 0 HB3 SER A 31 10.711 -11.275 -13.264 1.00 74.03 H new ATOM 0 HG SER A 31 11.604 -13.235 -12.405 1.00 74.33 H new TER 417 SER A 31