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+ -115:sc= 0.293! (180deg=-0.355) USER MOD Single : A 3 THR OG1 : rot -163:sc= -0.176 USER MOD Single : A 6 SER OG : rot -56:sc= 1.18 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 2TL OG1 : rot 46:sc= 0.903 USER MOD Single : A 25 2TL OG1 : rot 57:sc= 0.652 USER MOD Single : A 28 DSN OG : rot 56:sc= 0.714 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -31:sc= 0.416 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.501 -1.181 1.112 1.00 54.02 N ATOM 2 CA ASP A 1 2.495 -0.771 -0.288 1.00 23.52 C ATOM 3 C ASP A 1 3.120 -1.847 -1.171 1.00 73.21 C ATOM 4 O ASP A 1 4.175 -2.393 -0.849 1.00 33.44 O ATOM 5 CB ASP A 1 3.250 0.548 -0.458 1.00 65.43 C ATOM 6 CG ASP A 1 4.507 0.609 0.387 1.00 24.43 C ATOM 7 OD1 ASP A 1 4.388 0.819 1.612 1.00 21.32 O ATOM 8 OD2 ASP A 1 5.610 0.447 -0.176 1.00 44.02 O ATOM 0 H1 ASP A 1 1.522 -1.298 1.444 1.00 54.02 H new ATOM 0 H2 ASP A 1 3.009 -2.084 1.207 1.00 54.02 H new ATOM 0 H3 ASP A 1 2.976 -0.454 1.685 1.00 54.02 H new ATOM 0 HA ASP A 1 1.459 -0.630 -0.596 1.00 23.52 H new ATOM 0 HB2 ASP A 1 3.514 0.679 -1.507 1.00 65.43 H new ATOM 0 HB3 ASP A 1 2.594 1.376 -0.189 1.00 65.43 H new ATOM 13 N TRP A 2 2.461 -2.147 -2.285 1.00 11.34 N ATOM 14 CA TRP A 2 2.951 -3.158 -3.214 1.00 21.31 C ATOM 15 C TRP A 2 4.324 -2.779 -3.757 1.00 41.54 C ATOM 16 O TRP A 2 4.468 -1.786 -4.472 1.00 73.25 O ATOM 17 CB TRP A 2 1.964 -3.341 -4.368 1.00 45.23 C ATOM 18 CG TRP A 2 2.469 -4.258 -5.441 1.00 74.01 C ATOM 19 CD1 TRP A 2 2.379 -5.621 -5.463 1.00 52.43 C ATOM 20 CD2 TRP A 2 3.142 -3.879 -6.646 1.00 41.42 C ATOM 21 NE1 TRP A 2 2.956 -6.111 -6.610 1.00 22.13 N ATOM 22 CE2 TRP A 2 3.431 -5.063 -7.352 1.00 50.35 C ATOM 23 CE3 TRP A 2 3.527 -2.654 -7.198 1.00 64.25 C ATOM 24 CZ2 TRP A 2 4.088 -5.055 -8.580 1.00 72.41 C ATOM 25 CZ3 TRP A 2 4.179 -2.649 -8.417 1.00 5.42 C ATOM 26 CH2 TRP A 2 4.454 -3.842 -9.097 1.00 73.53 C ATOM 0 H TRP A 2 1.586 -1.704 -2.566 1.00 11.34 H new ATOM 0 HA TRP A 2 3.043 -4.099 -2.672 1.00 21.31 H new ATOM 0 HB2 TRP A 2 1.026 -3.734 -3.976 1.00 45.23 H new ATOM 0 HB3 TRP A 2 1.743 -2.368 -4.806 1.00 45.23 H new ATOM 0 HD1 TRP A 2 1.922 -6.224 -4.693 1.00 52.43 H new ATOM 0 HE1 TRP A 2 3.020 -7.096 -6.867 1.00 22.13 H new ATOM 0 HE3 TRP A 2 3.319 -1.728 -6.682 1.00 64.25 H new ATOM 0 HZ2 TRP A 2 4.301 -5.974 -9.106 1.00 72.41 H new ATOM 0 HZ3 TRP A 2 4.482 -1.708 -8.853 1.00 5.42 H new ATOM 0 HH2 TRP A 2 4.965 -3.804 -10.048 1.00 73.53 H new ATOM 37 N THR A 3 5.333 -3.574 -3.414 1.00 74.15 N ATOM 38 CA THR A 3 6.694 -3.320 -3.868 1.00 23.35 C ATOM 39 C THR A 3 7.618 -4.479 -3.509 1.00 10.21 C ATOM 40 O THR A 3 7.660 -4.920 -2.360 1.00 73.31 O ATOM 41 CB THR A 3 7.257 -2.023 -3.257 1.00 53.55 C ATOM 42 OG1 THR A 3 6.443 -1.606 -2.155 1.00 73.43 O ATOM 43 CG2 THR A 3 7.313 -0.915 -4.299 1.00 64.20 C ATOM 0 H THR A 3 5.233 -4.399 -2.823 1.00 74.15 H new ATOM 0 HA THR A 3 6.651 -3.214 -4.952 1.00 23.35 H new ATOM 0 HB THR A 3 8.269 -2.223 -2.905 1.00 53.55 H new ATOM 0 HG1 THR A 3 6.633 -0.668 -1.944 1.00 73.43 H new ATOM 0 HG21 THR A 3 7.714 -0.009 -3.845 1.00 64.20 H new ATOM 0 HG22 THR A 3 7.956 -1.223 -5.123 1.00 64.20 H new ATOM 0 HG23 THR A 3 6.309 -0.719 -4.676 1.00 64.20 H new ATOM 51 N CYS A 4 8.358 -4.967 -4.498 1.00 61.44 N ATOM 52 CA CYS A 4 9.282 -6.075 -4.288 1.00 23.13 C ATOM 53 C CYS A 4 10.416 -5.667 -3.351 1.00 41.04 C ATOM 54 O CYS A 4 11.011 -6.508 -2.678 1.00 3.13 O ATOM 55 CB CYS A 4 9.856 -6.549 -5.624 1.00 72.54 C ATOM 56 SG CYS A 4 8.821 -7.778 -6.483 1.00 70.33 S ATOM 0 H CYS A 4 8.336 -4.612 -5.454 1.00 61.44 H new ATOM 0 HA CYS A 4 8.729 -6.894 -3.827 1.00 23.13 H new ATOM 0 HB2 CYS A 4 9.993 -5.686 -6.275 1.00 72.54 H new ATOM 0 HB3 CYS A 4 10.843 -6.978 -5.452 1.00 72.54 H new ATOM 61 N TRP A 5 10.708 -4.372 -3.315 1.00 63.01 N ATOM 62 CA TRP A 5 11.770 -3.852 -2.461 1.00 64.03 C ATOM 63 C TRP A 5 11.343 -3.855 -0.998 1.00 11.12 C ATOM 64 O TRP A 5 12.166 -4.043 -0.102 1.00 34.23 O ATOM 65 CB TRP A 5 12.151 -2.434 -2.892 1.00 32.43 C ATOM 66 CG TRP A 5 13.020 -2.397 -4.112 1.00 23.21 C ATOM 67 CD1 TRP A 5 14.337 -2.751 -4.191 1.00 1.30 C ATOM 68 CD2 TRP A 5 12.635 -1.982 -5.427 1.00 13.34 C ATOM 69 NE1 TRP A 5 14.793 -2.580 -5.476 1.00 4.22 N ATOM 70 CE2 TRP A 5 13.768 -2.110 -6.253 1.00 41.12 C ATOM 71 CE3 TRP A 5 11.442 -1.516 -5.987 1.00 1.15 C ATOM 72 CZ2 TRP A 5 13.742 -1.788 -7.607 1.00 54.44 C ATOM 73 CZ3 TRP A 5 11.418 -1.196 -7.331 1.00 34.14 C ATOM 74 CH2 TRP A 5 12.561 -1.334 -8.129 1.00 52.22 C ATOM 0 H TRP A 5 10.225 -3.663 -3.867 1.00 63.01 H new ATOM 0 HA TRP A 5 12.639 -4.502 -2.567 1.00 64.03 H new ATOM 0 HB2 TRP A 5 11.242 -1.864 -3.085 1.00 32.43 H new ATOM 0 HB3 TRP A 5 12.669 -1.939 -2.071 1.00 32.43 H new ATOM 0 HD1 TRP A 5 14.932 -3.112 -3.365 1.00 1.30 H new ATOM 0 HE1 TRP A 5 15.741 -2.772 -5.799 1.00 4.22 H new ATOM 0 HE3 TRP A 5 10.555 -1.408 -5.380 1.00 1.15 H new ATOM 0 HZ2 TRP A 5 14.622 -1.893 -8.224 1.00 54.44 H new ATOM 0 HZ3 TRP A 5 10.502 -0.833 -7.774 1.00 34.14 H new ATOM 0 HH2 TRP A 5 12.509 -1.077 -9.177 1.00 52.22 H new ATOM 85 N SER A 6 10.052 -3.645 -0.762 1.00 74.25 N ATOM 86 CA SER A 6 9.516 -3.620 0.594 1.00 60.14 C ATOM 87 C SER A 6 9.741 -4.958 1.291 1.00 20.13 C ATOM 88 O SER A 6 9.716 -5.043 2.520 1.00 62.15 O ATOM 89 CB SER A 6 8.022 -3.290 0.569 1.00 44.14 C ATOM 90 OG SER A 6 7.253 -4.433 0.236 1.00 10.51 O ATOM 0 H SER A 6 9.357 -3.490 -1.493 1.00 74.25 H new ATOM 0 HA SER A 6 10.042 -2.846 1.152 1.00 60.14 H new ATOM 0 HB2 SER A 6 7.714 -2.912 1.544 1.00 44.14 H new ATOM 0 HB3 SER A 6 7.833 -2.497 -0.155 1.00 44.14 H new ATOM 0 HG SER A 6 7.561 -4.796 -0.621 1.00 10.51 H new ATOM 96 N CYS A 7 9.961 -6.002 0.499 1.00 53.22 N ATOM 97 CA CYS A 7 10.190 -7.337 1.038 1.00 51.13 C ATOM 98 C CYS A 7 11.530 -7.407 1.765 1.00 74.40 C ATOM 99 O CYS A 7 11.811 -8.371 2.479 1.00 1.20 O ATOM 100 CB CYS A 7 10.151 -8.376 -0.084 1.00 60.25 C ATOM 101 SG CYS A 7 8.470 -8.849 -0.602 1.00 53.34 S ATOM 0 H CYS A 7 9.986 -5.949 -0.519 1.00 53.22 H new ATOM 0 HA CYS A 7 9.397 -7.555 1.753 1.00 51.13 H new ATOM 0 HB2 CYS A 7 10.688 -7.983 -0.947 1.00 60.25 H new ATOM 0 HB3 CYS A 7 10.683 -9.269 0.244 1.00 60.25 H new ATOM 106 N LEU A 8 12.352 -6.381 1.579 1.00 51.12 N ATOM 107 CA LEU A 8 13.663 -6.325 2.217 1.00 34.01 C ATOM 108 C LEU A 8 13.529 -6.338 3.737 1.00 43.35 C ATOM 109 O LEU A 8 14.440 -6.764 4.447 1.00 71.33 O ATOM 110 CB LEU A 8 14.416 -5.071 1.770 1.00 22.12 C ATOM 111 CG LEU A 8 13.973 -3.757 2.414 1.00 41.34 C ATOM 112 CD1 LEU A 8 14.753 -3.499 3.694 1.00 71.43 C ATOM 113 CD2 LEU A 8 14.147 -2.601 1.439 1.00 2.34 C ATOM 0 H LEU A 8 12.134 -5.576 0.992 1.00 51.12 H new ATOM 0 HA LEU A 8 14.227 -7.207 1.913 1.00 34.01 H new ATOM 0 HB2 LEU A 8 15.476 -5.215 1.978 1.00 22.12 H new ATOM 0 HB3 LEU A 8 14.313 -4.976 0.689 1.00 22.12 H new ATOM 0 HG LEU A 8 12.916 -3.837 2.668 1.00 41.34 H new ATOM 0 HD11 LEU A 8 14.424 -2.559 4.138 1.00 71.43 H new ATOM 0 HD12 LEU A 8 14.578 -4.313 4.397 1.00 71.43 H new ATOM 0 HD13 LEU A 8 15.817 -3.439 3.466 1.00 71.43 H new ATOM 0 HD21 LEU A 8 13.827 -1.673 1.914 1.00 2.34 H new ATOM 0 HD22 LEU A 8 15.196 -2.520 1.154 1.00 2.34 H new ATOM 0 HD23 LEU A 8 13.543 -2.781 0.550 1.00 2.34 H new ATOM 125 N VAL A 9 12.387 -5.869 4.229 1.00 1.12 N ATOM 126 CA VAL A 9 12.133 -5.829 5.664 1.00 33.23 C ATOM 127 C VAL A 9 12.059 -7.235 6.248 1.00 30.54 C ATOM 128 O VAL A 9 12.334 -7.444 7.430 1.00 11.15 O ATOM 129 CB VAL A 9 10.823 -5.084 5.982 1.00 74.14 C ATOM 130 CG1 VAL A 9 9.640 -5.779 5.324 1.00 41.34 C ATOM 131 CG2 VAL A 9 10.620 -4.980 7.486 1.00 45.43 C ATOM 0 H VAL A 9 11.623 -5.512 3.655 1.00 1.12 H new ATOM 0 HA VAL A 9 12.967 -5.293 6.118 1.00 33.23 H new ATOM 0 HB VAL A 9 10.893 -4.074 5.577 1.00 74.14 H new ATOM 0 HG11 VAL A 9 8.723 -5.238 5.560 1.00 41.34 H new ATOM 0 HG12 VAL A 9 9.783 -5.797 4.244 1.00 41.34 H new ATOM 0 HG13 VAL A 9 9.565 -6.801 5.697 1.00 41.34 H new ATOM 0 HG21 VAL A 9 9.690 -4.451 7.692 1.00 45.43 H new ATOM 0 HG22 VAL A 9 10.571 -5.980 7.917 1.00 45.43 H new ATOM 0 HG23 VAL A 9 11.453 -4.434 7.929 1.00 45.43 H new ATOM 141 N CYS A 10 11.686 -8.199 5.412 1.00 4.33 N ATOM 142 CA CYS A 10 11.576 -9.587 5.844 1.00 1.33 C ATOM 143 C CYS A 10 12.948 -10.160 6.189 1.00 52.20 C ATOM 144 O CYS A 10 13.065 -11.056 7.024 1.00 64.34 O ATOM 145 CB CYS A 10 10.918 -10.432 4.752 1.00 11.00 C ATOM 146 SG CYS A 10 9.113 -10.216 4.631 1.00 21.21 S ATOM 0 H CYS A 10 11.455 -8.044 4.431 1.00 4.33 H new ATOM 0 HA CYS A 10 10.955 -9.615 6.739 1.00 1.33 H new ATOM 0 HB2 CYS A 10 11.368 -10.180 3.792 1.00 11.00 H new ATOM 0 HB3 CYS A 10 11.136 -11.483 4.940 1.00 11.00 H new ATOM 151 N ALA A 11 13.982 -9.635 5.540 1.00 1.01 N ATOM 152 CA ALA A 11 15.345 -10.092 5.779 1.00 24.01 C ATOM 153 C ALA A 11 15.794 -9.762 7.199 1.00 70.52 C ATOM 154 O ALA A 11 16.794 -10.292 7.683 1.00 74.43 O ATOM 155 CB ALA A 11 16.296 -9.471 4.766 1.00 75.12 C ATOM 0 H ALA A 11 13.902 -8.893 4.845 1.00 1.01 H new ATOM 0 HA ALA A 11 15.364 -11.176 5.662 1.00 24.01 H new ATOM 0 HB1 ALA A 11 17.310 -9.821 4.957 1.00 75.12 H new ATOM 0 HB2 ALA A 11 15.995 -9.761 3.759 1.00 75.12 H new ATOM 0 HB3 ALA A 11 16.264 -8.385 4.855 1.00 75.12 H new ATOM 161 N ALA A 12 15.049 -8.884 7.861 1.00 54.31 N ATOM 162 CA ALA A 12 15.369 -8.485 9.226 1.00 43.33 C ATOM 163 C ALA A 12 15.087 -9.615 10.209 1.00 73.40 C ATOM 164 O ALA A 12 15.477 -9.550 11.375 1.00 22.10 O ATOM 165 CB ALA A 12 14.584 -7.240 9.610 1.00 14.30 C ATOM 0 H ALA A 12 14.219 -8.435 7.474 1.00 54.31 H new ATOM 0 HA ALA A 12 16.434 -8.257 9.271 1.00 43.33 H new ATOM 0 HB1 ALA A 12 14.833 -6.954 10.632 1.00 14.30 H new ATOM 0 HB2 ALA A 12 14.839 -6.425 8.932 1.00 14.30 H new ATOM 0 HB3 ALA A 12 13.516 -7.448 9.541 1.00 14.30 H new ATOM 171 N CYS A 13 14.405 -10.652 9.732 1.00 43.41 N ATOM 172 CA CYS A 13 14.069 -11.797 10.569 1.00 52.02 C ATOM 173 C CYS A 13 15.292 -12.679 10.801 1.00 62.23 C ATOM 174 O CYS A 13 15.395 -13.774 10.247 1.00 50.31 O ATOM 175 CB CYS A 13 12.950 -12.617 9.922 1.00 5.31 C ATOM 176 SG CYS A 13 11.308 -11.832 10.009 1.00 65.52 S ATOM 0 H CYS A 13 14.074 -10.722 8.770 1.00 43.41 H new ATOM 0 HA CYS A 13 13.725 -11.422 11.533 1.00 52.02 H new ATOM 0 HB2 CYS A 13 13.202 -12.794 8.876 1.00 5.31 H new ATOM 0 HB3 CYS A 13 12.901 -13.592 10.407 1.00 5.31 H new ATOM 181 N SER A 14 16.217 -12.195 11.623 1.00 11.33 N ATOM 182 CA SER A 14 17.435 -12.937 11.926 1.00 0.12 C ATOM 183 C SER A 14 17.252 -13.796 13.174 1.00 52.23 C ATOM 184 O SER A 14 17.888 -14.839 13.322 1.00 31.31 O ATOM 185 CB SER A 14 18.608 -11.975 12.124 1.00 50.34 C ATOM 186 OG SER A 14 19.840 -12.674 12.161 1.00 1.45 O ATOM 0 H SER A 14 16.146 -11.292 12.091 1.00 11.33 H new ATOM 0 HA SER A 14 17.650 -13.593 11.082 1.00 0.12 H new ATOM 0 HB2 SER A 14 18.625 -11.245 11.315 1.00 50.34 H new ATOM 0 HB3 SER A 14 18.474 -11.419 13.052 1.00 50.34 H new ATOM 0 HG SER A 14 20.574 -12.037 12.287 1.00 1.45 H new ATOM 192 N VAL A 15 16.377 -13.349 14.069 1.00 11.31 N ATOM 193 CA VAL A 15 16.108 -14.076 15.304 1.00 13.40 C ATOM 194 C VAL A 15 15.100 -15.196 15.074 1.00 52.03 C ATOM 195 O VAL A 15 14.994 -16.123 15.876 1.00 14.43 O ATOM 196 CB VAL A 15 15.574 -13.137 16.403 1.00 73.34 C ATOM 197 CG1 VAL A 15 15.391 -13.894 17.709 1.00 35.41 C ATOM 198 CG2 VAL A 15 16.508 -11.952 16.590 1.00 11.54 C ATOM 0 H VAL A 15 15.842 -12.487 13.962 1.00 11.31 H new ATOM 0 HA VAL A 15 17.055 -14.505 15.631 1.00 13.40 H new ATOM 0 HB VAL A 15 14.601 -12.757 16.092 1.00 73.34 H new ATOM 0 HG11 VAL A 15 15.013 -13.215 18.473 1.00 35.41 H new ATOM 0 HG12 VAL A 15 14.680 -14.707 17.562 1.00 35.41 H new ATOM 0 HG13 VAL A 15 16.349 -14.304 18.029 1.00 35.41 H new ATOM 0 HG21 VAL A 15 16.116 -11.299 17.370 1.00 11.54 H new ATOM 0 HG22 VAL A 15 17.496 -12.310 16.879 1.00 11.54 H new ATOM 0 HG23 VAL A 15 16.583 -11.396 15.655 1.00 11.54 H new ATOM 208 N GLU A 16 14.362 -15.104 13.972 1.00 42.25 N ATOM 209 CA GLU A 16 13.362 -16.110 13.636 1.00 21.51 C ATOM 210 C GLU A 16 13.249 -16.282 12.124 1.00 21.50 C ATOM 211 O GLU A 16 13.774 -15.476 11.355 1.00 65.30 O ATOM 212 CB GLU A 16 12.001 -15.724 14.220 1.00 44.15 C ATOM 213 CG GLU A 16 11.782 -16.227 15.636 1.00 13.34 C ATOM 214 CD GLU A 16 11.852 -17.738 15.737 1.00 70.14 C ATOM 215 OE1 GLU A 16 11.695 -18.409 14.695 1.00 43.12 O ATOM 216 OE2 GLU A 16 12.063 -18.250 16.856 1.00 43.13 O ATOM 0 H GLU A 16 14.438 -14.343 13.297 1.00 42.25 H new ATOM 0 HA GLU A 16 13.679 -17.059 14.069 1.00 21.51 H new ATOM 0 HB2 GLU A 16 11.906 -14.638 14.210 1.00 44.15 H new ATOM 0 HB3 GLU A 16 11.214 -16.119 13.577 1.00 44.15 H new ATOM 0 HG2 GLU A 16 12.532 -15.788 16.293 1.00 13.34 H new ATOM 0 HG3 GLU A 16 10.809 -15.888 15.991 1.00 13.34 H new ATOM 223 N LEU A 17 12.561 -17.338 11.705 1.00 71.44 N ATOM 224 CA LEU A 17 12.378 -17.618 10.284 1.00 5.05 C ATOM 225 C LEU A 17 11.020 -17.120 9.802 1.00 71.34 C ATOM 226 O LEU A 17 10.766 -17.044 8.599 1.00 44.33 O ATOM 227 CB LEU A 17 12.508 -19.119 10.019 1.00 2.12 C ATOM 228 CG LEU A 17 12.848 -19.520 8.583 1.00 1.23 C ATOM 229 CD1 LEU A 17 14.353 -19.505 8.367 1.00 43.21 C ATOM 230 CD2 LEU A 17 12.275 -20.893 8.263 1.00 50.40 C ATOM 0 H LEU A 17 12.120 -18.015 12.328 1.00 71.44 H new ATOM 0 HA LEU A 17 13.155 -17.090 9.731 1.00 5.05 H new ATOM 0 HB2 LEU A 17 13.278 -19.519 10.679 1.00 2.12 H new ATOM 0 HB3 LEU A 17 11.570 -19.599 10.297 1.00 2.12 H new ATOM 0 HG LEU A 17 12.397 -18.794 7.907 1.00 1.23 H new ATOM 0 HD11 LEU A 17 14.576 -19.793 7.340 1.00 43.21 H new ATOM 0 HD12 LEU A 17 14.738 -18.502 8.554 1.00 43.21 H new ATOM 0 HD13 LEU A 17 14.826 -20.209 9.052 1.00 43.21 H new ATOM 0 HD21 LEU A 17 12.527 -21.162 7.237 1.00 50.40 H new ATOM 0 HD22 LEU A 17 12.696 -21.631 8.946 1.00 50.40 H new ATOM 0 HD23 LEU A 17 11.191 -20.870 8.377 1.00 50.40 H new ATOM 242 N LEU A 18 10.150 -16.781 10.747 1.00 61.04 N ATOM 243 CA LEU A 18 8.817 -16.288 10.418 1.00 0.21 C ATOM 244 C LEU A 18 8.898 -15.063 9.512 1.00 35.22 C ATOM 245 O LEU A 18 8.347 -15.055 8.412 1.00 34.43 O ATOM 246 CB LEU A 18 8.051 -15.942 11.696 1.00 54.42 C ATOM 247 CG LEU A 18 6.526 -15.942 11.585 1.00 54.24 C ATOM 248 CD1 LEU A 18 5.995 -17.366 11.527 1.00 13.22 C ATOM 249 CD2 LEU A 18 5.906 -15.186 12.751 1.00 33.21 C ATOM 0 H LEU A 18 10.344 -16.838 11.747 1.00 61.04 H new ATOM 0 HA LEU A 18 8.285 -17.076 9.885 1.00 0.21 H new ATOM 0 HB2 LEU A 18 8.339 -16.652 12.472 1.00 54.42 H new ATOM 0 HB3 LEU A 18 8.371 -14.956 12.032 1.00 54.42 H new ATOM 0 HG LEU A 18 6.248 -15.435 10.661 1.00 54.24 H new ATOM 0 HD11 LEU A 18 4.908 -17.346 11.448 1.00 13.22 H new ATOM 0 HD12 LEU A 18 6.413 -17.875 10.658 1.00 13.22 H new ATOM 0 HD13 LEU A 18 6.283 -17.899 12.433 1.00 13.22 H new ATOM 0 HD21 LEU A 18 4.820 -15.196 12.655 1.00 33.21 H new ATOM 0 HD22 LEU A 18 6.192 -15.664 13.688 1.00 33.21 H new ATOM 0 HD23 LEU A 18 6.261 -14.155 12.746 1.00 33.21 H new HETATM 261 N DSG A 19 9.590 -14.030 9.982 1.00 33.40 N HETATM 262 CA DSG A 19 9.745 -12.801 9.213 1.00 70.00 C HETATM 263 C DSG A 19 10.413 -13.080 7.870 1.00 30.10 C HETATM 264 O DSG A 19 10.286 -12.298 6.927 1.00 61.34 O HETATM 265 CB DSG A 19 8.384 -12.139 8.990 1.00 13.24 C HETATM 266 CG DSG A 19 7.730 -11.711 10.290 1.00 55.12 C HETATM 267 OD1 DSG A 19 8.316 -10.970 11.079 1.00 44.25 O HETATM 268 ND2 DSG A 19 6.507 -12.177 10.518 1.00 23.13 N HETATM 0 HD22 DSG A 19 6.016 -11.924 11.376 1.00 23.13 H new HETATM 0 HD21 DSG A 19 6.059 -12.788 9.835 1.00 23.13 H new HETATM 0 HB3 DSG A 19 8.507 -11.269 8.345 1.00 13.24 H new HETATM 0 HB2 DSG A 19 7.726 -12.833 8.467 1.00 13.24 H new ATOM 274 N LEU A 20 11.125 -14.199 7.791 1.00 50.21 N ATOM 275 CA LEU A 20 11.814 -14.582 6.564 1.00 42.14 C ATOM 276 C LEU A 20 10.817 -14.862 5.444 1.00 40.12 C ATOM 277 O LEU A 20 11.178 -14.883 4.267 1.00 5.32 O ATOM 278 CB LEU A 20 12.684 -15.816 6.808 1.00 60.32 C ATOM 279 CG LEU A 20 13.931 -15.943 5.932 1.00 0.40 C ATOM 280 CD1 LEU A 20 15.110 -15.228 6.575 1.00 34.42 C ATOM 281 CD2 LEU A 20 14.263 -17.407 5.685 1.00 51.04 C ATOM 0 H LEU A 20 11.240 -14.857 8.562 1.00 50.21 H new ATOM 0 HA LEU A 20 12.450 -13.751 6.260 1.00 42.14 H new ATOM 0 HB2 LEU A 20 12.997 -15.814 7.852 1.00 60.32 H new ATOM 0 HB3 LEU A 20 12.069 -16.704 6.661 1.00 60.32 H new ATOM 0 HG LEU A 20 13.726 -15.471 4.971 1.00 0.40 H new ATOM 0 HD11 LEU A 20 15.988 -15.329 5.938 1.00 34.42 H new ATOM 0 HD12 LEU A 20 14.871 -14.172 6.699 1.00 34.42 H new ATOM 0 HD13 LEU A 20 15.316 -15.670 7.550 1.00 34.42 H new ATOM 0 HD21 LEU A 20 15.153 -17.478 5.060 1.00 51.04 H new ATOM 0 HD22 LEU A 20 14.448 -17.904 6.637 1.00 51.04 H new ATOM 0 HD23 LEU A 20 13.426 -17.890 5.181 1.00 51.04 H new ATOM 293 N VAL A 21 9.559 -15.075 5.818 1.00 43.22 N ATOM 294 CA VAL A 21 8.509 -15.350 4.845 1.00 33.01 C ATOM 295 C VAL A 21 8.332 -14.182 3.882 1.00 15.41 C ATOM 296 O VAL A 21 7.962 -14.368 2.722 1.00 35.23 O ATOM 297 CB VAL A 21 7.164 -15.638 5.538 1.00 33.22 C ATOM 298 CG1 VAL A 21 6.621 -14.379 6.196 1.00 50.42 C ATOM 299 CG2 VAL A 21 6.162 -16.204 4.543 1.00 41.34 C ATOM 0 H VAL A 21 9.243 -15.062 6.788 1.00 43.22 H new ATOM 0 HA VAL A 21 8.818 -16.233 4.286 1.00 33.01 H new ATOM 0 HB VAL A 21 7.329 -16.383 6.316 1.00 33.22 H new ATOM 0 HG11 VAL A 21 5.670 -14.603 6.680 1.00 50.42 H new ATOM 0 HG12 VAL A 21 7.332 -14.022 6.941 1.00 50.42 H new ATOM 0 HG13 VAL A 21 6.470 -13.609 5.439 1.00 50.42 H new ATOM 0 HG21 VAL A 21 5.218 -16.401 5.050 1.00 41.34 H new ATOM 0 HG22 VAL A 21 6.000 -15.484 3.741 1.00 41.34 H new ATOM 0 HG23 VAL A 21 6.550 -17.133 4.124 1.00 41.34 H new HETATM 309 N 2TL A 22 8.599 -12.974 4.370 1.00 53.03 N HETATM 310 CA 2TL A 22 8.471 -11.774 3.552 1.00 33.14 C HETATM 311 CB 2TL A 22 7.050 -11.637 2.974 1.00 35.32 C HETATM 312 OG1 2TL A 22 6.928 -10.349 2.361 1.00 52.00 O HETATM 313 CG2 2TL A 22 6.005 -11.753 4.074 1.00 55.03 C HETATM 314 C 2TL A 22 9.475 -11.780 2.406 1.00 61.22 C HETATM 315 O 2TL A 22 9.298 -11.080 1.409 1.00 1.15 O HETATM 0 HG23 2TL A 22 6.094 -12.725 4.559 1.00 55.03 H new HETATM 0 HG22 2TL A 22 6.162 -10.964 4.810 1.00 55.03 H new HETATM 0 HG21 2TL A 22 5.009 -11.653 3.642 1.00 55.03 H new HETATM 0 HG1 2TL A 22 7.716 -10.175 1.805 1.00 52.00 H new HETATM 0 HB 2TL A 22 6.887 -12.433 2.248 1.00 35.32 H new ATOM 322 N ALA A 23 10.530 -12.575 2.554 1.00 42.33 N ATOM 323 CA ALA A 23 11.562 -12.672 1.529 1.00 24.52 C ATOM 324 C ALA A 23 10.952 -12.955 0.161 1.00 64.44 C ATOM 325 O ALA A 23 11.510 -12.576 -0.869 1.00 3.25 O ATOM 326 CB ALA A 23 12.568 -13.754 1.895 1.00 61.11 C ATOM 0 H ALA A 23 10.692 -13.161 3.373 1.00 42.33 H new ATOM 0 HA ALA A 23 12.078 -11.714 1.476 1.00 24.52 H new ATOM 0 HB1 ALA A 23 13.333 -13.816 1.121 1.00 61.11 H new ATOM 0 HB2 ALA A 23 13.035 -13.509 2.849 1.00 61.11 H new ATOM 0 HB3 ALA A 23 12.057 -14.713 1.977 1.00 61.11 H new ATOM 332 N ALA A 24 9.804 -13.625 0.156 1.00 25.15 N ATOM 333 CA ALA A 24 9.118 -13.958 -1.086 1.00 5.41 C ATOM 334 C ALA A 24 8.882 -12.712 -1.933 1.00 10.22 C ATOM 335 O ALA A 24 8.903 -12.771 -3.163 1.00 14.32 O ATOM 336 CB ALA A 24 7.799 -14.655 -0.790 1.00 21.32 C ATOM 0 H ALA A 24 9.329 -13.948 0.999 1.00 25.15 H new ATOM 0 HA ALA A 24 9.755 -14.636 -1.654 1.00 5.41 H new ATOM 0 HB1 ALA A 24 7.298 -14.898 -1.727 1.00 21.32 H new ATOM 0 HB2 ALA A 24 7.989 -15.572 -0.232 1.00 21.32 H new ATOM 0 HB3 ALA A 24 7.164 -13.996 -0.199 1.00 21.32 H new HETATM 342 N 2TL A 25 8.656 -11.583 -1.267 1.00 63.32 N HETATM 343 CA 2TL A 25 8.416 -10.323 -1.959 1.00 21.13 C HETATM 344 CB 2TL A 25 7.219 -10.430 -2.922 1.00 71.20 C HETATM 345 OG1 2TL A 25 6.881 -9.116 -3.379 1.00 44.23 O HETATM 346 CG2 2TL A 25 6.009 -11.025 -2.218 1.00 21.44 C HETATM 347 C 2TL A 25 9.647 -9.883 -2.743 1.00 10.11 C HETATM 348 O 2TL A 25 9.540 -9.147 -3.723 1.00 3.43 O HETATM 0 HG23 2TL A 25 6.255 -12.022 -1.852 1.00 21.44 H new HETATM 0 HG22 2TL A 25 5.728 -10.389 -1.378 1.00 21.44 H new HETATM 0 HG21 2TL A 25 5.176 -11.091 -2.918 1.00 21.44 H new HETATM 0 HG1 2TL A 25 7.666 -8.703 -3.796 1.00 44.23 H new HETATM 0 HB 2TL A 25 7.495 -11.076 -3.755 1.00 71.20 H new ATOM 355 N GLY A 26 10.817 -10.339 -2.305 1.00 13.45 N ATOM 356 CA GLY A 26 12.052 -9.980 -2.977 1.00 74.22 C ATOM 357 C GLY A 26 12.127 -10.535 -4.386 1.00 14.31 C ATOM 358 O GLY A 26 12.843 -10.002 -5.233 1.00 2.25 O ATOM 0 H GLY A 26 10.931 -10.951 -1.497 1.00 13.45 H new ATOM 0 HA2 GLY A 26 12.141 -8.894 -3.012 1.00 74.22 H new ATOM 0 HA3 GLY A 26 12.898 -10.350 -2.398 1.00 74.22 H new ATOM 362 N ALA A 27 11.386 -11.609 -4.637 1.00 72.14 N ATOM 363 CA ALA A 27 11.371 -12.236 -5.953 1.00 42.13 C ATOM 364 C ALA A 27 10.952 -11.241 -7.031 1.00 21.35 C ATOM 365 O ALA A 27 11.273 -11.413 -8.206 1.00 63.33 O ATOM 366 CB ALA A 27 10.442 -13.440 -5.954 1.00 34.42 C ATOM 0 H ALA A 27 10.788 -12.063 -3.946 1.00 72.14 H new ATOM 0 HA ALA A 27 12.383 -12.572 -6.179 1.00 42.13 H new ATOM 0 HB1 ALA A 27 10.441 -13.898 -6.943 1.00 34.42 H new ATOM 0 HB2 ALA A 27 10.787 -14.166 -5.218 1.00 34.42 H new ATOM 0 HB3 ALA A 27 9.431 -13.120 -5.701 1.00 34.42 H new HETATM 372 N DSN A 28 10.233 -10.201 -6.622 1.00 33.25 N HETATM 373 CA DSN A 28 9.772 -9.177 -7.552 1.00 20.12 C HETATM 374 C DSN A 28 10.952 -8.499 -8.241 1.00 2.53 C HETATM 375 O DSN A 28 10.963 -8.332 -9.461 1.00 20.21 O HETATM 376 CB DSN A 28 8.840 -9.791 -8.598 1.00 41.14 C HETATM 377 OG DSN A 28 8.343 -8.801 -9.482 1.00 14.43 O HETATM 0 HG DSN A 28 9.093 -8.327 -9.897 1.00 14.43 H new HETATM 0 HB3 DSN A 28 9.376 -10.553 -9.164 1.00 41.14 H new HETATM 0 HB2 DSN A 28 8.008 -10.290 -8.101 1.00 41.14 H new ATOM 382 N THR A 29 11.946 -8.108 -7.449 1.00 45.23 N ATOM 383 CA THR A 29 13.131 -7.446 -7.981 1.00 25.43 C ATOM 384 C THR A 29 14.119 -8.460 -8.547 1.00 43.23 C ATOM 385 O THR A 29 14.951 -8.125 -9.390 1.00 61.42 O ATOM 386 CB THR A 29 13.838 -6.606 -6.900 1.00 62.51 C ATOM 387 OG1 THR A 29 15.047 -6.047 -7.427 1.00 33.43 O ATOM 388 CG2 THR A 29 14.156 -7.454 -5.678 1.00 22.33 C ATOM 0 H THR A 29 11.954 -8.238 -6.437 1.00 45.23 H new ATOM 0 HA THR A 29 12.793 -6.786 -8.780 1.00 25.43 H new ATOM 0 HB THR A 29 13.167 -5.801 -6.599 1.00 62.51 H new ATOM 0 HG1 THR A 29 15.490 -5.513 -6.734 1.00 33.43 H new ATOM 0 HG21 THR A 29 14.655 -6.840 -4.929 1.00 22.33 H new ATOM 0 HG22 THR A 29 13.231 -7.854 -5.262 1.00 22.33 H new ATOM 0 HG23 THR A 29 14.810 -8.277 -5.966 1.00 22.33 H new ATOM 396 N ALA A 30 14.021 -9.700 -8.079 1.00 45.13 N ATOM 397 CA ALA A 30 14.905 -10.763 -8.542 1.00 1.20 C ATOM 398 C ALA A 30 14.451 -11.305 -9.893 1.00 33.43 C ATOM 399 O ALA A 30 15.249 -11.853 -10.653 1.00 3.11 O ATOM 400 CB ALA A 30 14.966 -11.883 -7.514 1.00 71.23 C ATOM 0 H ALA A 30 13.339 -9.993 -7.380 1.00 45.13 H new ATOM 0 HA ALA A 30 15.904 -10.344 -8.666 1.00 1.20 H new ATOM 0 HB1 ALA A 30 15.629 -12.670 -7.872 1.00 71.23 H new ATOM 0 HB2 ALA A 30 15.345 -11.491 -6.570 1.00 71.23 H new ATOM 0 HB3 ALA A 30 13.967 -12.292 -7.362 1.00 71.23 H new ATOM 406 N SER A 31 13.163 -11.151 -10.185 1.00 3.43 N ATOM 407 CA SER A 31 12.602 -11.629 -11.442 1.00 72.45 C ATOM 408 C SER A 31 12.849 -10.626 -12.565 1.00 10.23 C ATOM 409 O SER A 31 12.571 -10.903 -13.730 1.00 41.44 O ATOM 410 CB SER A 31 11.101 -11.883 -11.291 1.00 73.34 C ATOM 411 OG SER A 31 10.548 -12.400 -12.490 1.00 13.34 O ATOM 0 H SER A 31 12.489 -10.699 -9.567 1.00 3.43 H new ATOM 0 HA SER A 31 13.098 -12.565 -11.699 1.00 72.45 H new ATOM 0 HB2 SER A 31 10.928 -12.585 -10.475 1.00 73.34 H new ATOM 0 HB3 SER A 31 10.597 -10.954 -11.025 1.00 73.34 H new ATOM 0 HG SER A 31 11.042 -12.045 -13.258 1.00 13.34 H new TER 417 SER A 31