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+ 167:sc= 0 (180deg=-0.302) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 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 52:sc= 0.918 USER MOD Single : A 25 2TL OG1 : rot 66:sc= 0.509 USER MOD Single : A 28 DSN OG : rot 41:sc= 0.132 USER MOD Single : A 29 THR OG1 : rot -50:sc= 0.865 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.037 -5.426 1.049 1.00 54.54 N ATOM 2 CA ASP A 1 4.450 -5.614 0.743 1.00 30.50 C ATOM 3 C ASP A 1 4.629 -6.220 -0.646 1.00 25.25 C ATOM 4 O ASP A 1 5.575 -6.971 -0.888 1.00 53.54 O ATOM 5 CB ASP A 1 5.105 -6.513 1.793 1.00 1.34 C ATOM 6 CG ASP A 1 4.443 -7.874 1.886 1.00 43.54 C ATOM 7 OD1 ASP A 1 4.687 -8.713 0.994 1.00 52.22 O ATOM 8 OD2 ASP A 1 3.681 -8.099 2.849 1.00 2.01 O ATOM 0 H1 ASP A 1 2.925 -5.225 2.063 1.00 54.54 H new ATOM 0 H2 ASP A 1 2.665 -4.629 0.495 1.00 54.54 H new ATOM 0 H3 ASP A 1 2.512 -6.290 0.808 1.00 54.54 H new ATOM 0 HA ASP A 1 4.933 -4.637 0.759 1.00 30.50 H new ATOM 0 HB2 ASP A 1 6.160 -6.641 1.550 1.00 1.34 H new ATOM 0 HB3 ASP A 1 5.059 -6.023 2.766 1.00 1.34 H new ATOM 13 N TRP A 2 3.716 -5.890 -1.552 1.00 23.35 N ATOM 14 CA TRP A 2 3.773 -6.403 -2.916 1.00 25.02 C ATOM 15 C TRP A 2 5.028 -5.912 -3.630 1.00 12.31 C ATOM 16 O TRP A 2 5.559 -6.588 -4.511 1.00 74.53 O ATOM 17 CB TRP A 2 2.528 -5.977 -3.695 1.00 61.21 C ATOM 18 CG TRP A 2 1.246 -6.395 -3.040 1.00 42.35 C ATOM 19 CD1 TRP A 2 0.987 -7.591 -2.434 1.00 2.40 C ATOM 20 CD2 TRP A 2 0.048 -5.618 -2.929 1.00 24.32 C ATOM 21 NE1 TRP A 2 -0.300 -7.604 -1.952 1.00 65.40 N ATOM 22 CE2 TRP A 2 -0.896 -6.406 -2.242 1.00 11.01 C ATOM 23 CE3 TRP A 2 -0.317 -4.334 -3.340 1.00 55.11 C ATOM 24 CZ2 TRP A 2 -2.181 -5.950 -1.960 1.00 51.11 C ATOM 25 CZ3 TRP A 2 -1.593 -3.883 -3.060 1.00 12.11 C ATOM 26 CH2 TRP A 2 -2.512 -4.689 -2.375 1.00 14.44 C ATOM 0 H TRP A 2 2.928 -5.270 -1.367 1.00 23.35 H new ATOM 0 HA TRP A 2 3.808 -7.491 -2.868 1.00 25.02 H new ATOM 0 HB2 TRP A 2 2.533 -4.893 -3.809 1.00 61.21 H new ATOM 0 HB3 TRP A 2 2.572 -6.403 -4.697 1.00 61.21 H new ATOM 0 HD1 TRP A 2 1.690 -8.406 -2.346 1.00 2.40 H new ATOM 0 HE1 TRP A 2 -0.740 -8.380 -1.458 1.00 65.40 H new ATOM 0 HE3 TRP A 2 0.385 -3.705 -3.867 1.00 55.11 H new ATOM 0 HZ2 TRP A 2 -2.891 -6.570 -1.432 1.00 51.11 H new ATOM 0 HZ3 TRP A 2 -1.887 -2.892 -3.375 1.00 12.11 H new ATOM 0 HH2 TRP A 2 -3.501 -4.307 -2.171 1.00 14.44 H new ATOM 37 N THR A 3 5.499 -4.730 -3.244 1.00 54.44 N ATOM 38 CA THR A 3 6.690 -4.148 -3.849 1.00 3.44 C ATOM 39 C THR A 3 7.941 -4.927 -3.458 1.00 42.52 C ATOM 40 O THR A 3 8.109 -5.312 -2.301 1.00 32.31 O ATOM 41 CB THR A 3 6.867 -2.674 -3.436 1.00 21.23 C ATOM 42 OG1 THR A 3 5.591 -2.029 -3.363 1.00 73.21 O ATOM 43 CG2 THR A 3 7.757 -1.938 -4.425 1.00 44.04 C ATOM 0 H THR A 3 5.073 -4.157 -2.515 1.00 54.44 H new ATOM 0 HA THR A 3 6.554 -4.201 -4.929 1.00 3.44 H new ATOM 0 HB THR A 3 7.343 -2.649 -2.456 1.00 21.23 H new ATOM 0 HG1 THR A 3 5.712 -1.093 -3.098 1.00 73.21 H new ATOM 0 HG21 THR A 3 7.867 -0.900 -4.112 1.00 44.04 H new ATOM 0 HG22 THR A 3 8.737 -2.414 -4.456 1.00 44.04 H new ATOM 0 HG23 THR A 3 7.305 -1.972 -5.416 1.00 44.04 H new ATOM 51 N CYS A 4 8.818 -5.155 -4.430 1.00 50.42 N ATOM 52 CA CYS A 4 10.055 -5.888 -4.189 1.00 12.43 C ATOM 53 C CYS A 4 10.989 -5.093 -3.281 1.00 24.11 C ATOM 54 O CYS A 4 11.850 -5.662 -2.609 1.00 44.24 O ATOM 55 CB CYS A 4 10.755 -6.199 -5.513 1.00 51.40 C ATOM 56 SG CYS A 4 9.799 -7.282 -6.623 1.00 2.12 S ATOM 0 H CYS A 4 8.695 -4.842 -5.393 1.00 50.42 H new ATOM 0 HA CYS A 4 9.803 -6.824 -3.691 1.00 12.43 H new ATOM 0 HB2 CYS A 4 10.965 -5.262 -6.029 1.00 51.40 H new ATOM 0 HB3 CYS A 4 11.715 -6.669 -5.302 1.00 51.40 H new ATOM 61 N TRP A 5 10.813 -3.777 -3.266 1.00 71.04 N ATOM 62 CA TRP A 5 11.640 -2.904 -2.441 1.00 62.20 C ATOM 63 C TRP A 5 11.316 -3.085 -0.962 1.00 72.43 C ATOM 64 O TRP A 5 12.215 -3.171 -0.126 1.00 61.41 O ATOM 65 CB TRP A 5 11.437 -1.443 -2.845 1.00 60.11 C ATOM 66 CG TRP A 5 12.371 -0.991 -3.927 1.00 14.42 C ATOM 67 CD1 TRP A 5 13.598 -0.414 -3.762 1.00 73.13 C ATOM 68 CD2 TRP A 5 12.151 -1.076 -5.339 1.00 41.41 C ATOM 69 NE1 TRP A 5 14.154 -0.136 -4.987 1.00 43.43 N ATOM 70 CE2 TRP A 5 13.287 -0.533 -5.971 1.00 2.44 C ATOM 71 CE3 TRP A 5 11.107 -1.559 -6.132 1.00 32.34 C ATOM 72 CZ2 TRP A 5 13.405 -0.460 -7.356 1.00 51.00 C ATOM 73 CZ3 TRP A 5 11.225 -1.486 -7.506 1.00 60.25 C ATOM 74 CH2 TRP A 5 12.367 -0.941 -8.108 1.00 3.25 C ATOM 0 H TRP A 5 10.105 -3.291 -3.816 1.00 71.04 H new ATOM 0 HA TRP A 5 12.683 -3.176 -2.601 1.00 62.20 H new ATOM 0 HB2 TRP A 5 10.409 -1.306 -3.181 1.00 60.11 H new ATOM 0 HB3 TRP A 5 11.573 -0.809 -1.969 1.00 60.11 H new ATOM 0 HD1 TRP A 5 14.062 -0.207 -2.809 1.00 73.13 H new ATOM 0 HE1 TRP A 5 15.065 0.296 -5.140 1.00 43.43 H new ATOM 0 HE3 TRP A 5 10.223 -1.982 -5.678 1.00 32.34 H new ATOM 0 HZ2 TRP A 5 14.284 -0.039 -7.821 1.00 51.00 H new ATOM 0 HZ3 TRP A 5 10.423 -1.856 -8.128 1.00 60.25 H new ATOM 0 HH2 TRP A 5 12.429 -0.900 -9.185 1.00 3.25 H new ATOM 85 N SER A 6 10.026 -3.143 -0.646 1.00 50.14 N ATOM 86 CA SER A 6 9.584 -3.310 0.733 1.00 75.41 C ATOM 87 C SER A 6 10.044 -4.653 1.292 1.00 65.10 C ATOM 88 O SER A 6 10.178 -4.821 2.505 1.00 63.15 O ATOM 89 CB SER A 6 8.060 -3.206 0.818 1.00 14.32 C ATOM 90 OG SER A 6 7.601 -3.498 2.127 1.00 52.42 O ATOM 0 H SER A 6 9.269 -3.077 -1.326 1.00 50.14 H new ATOM 0 HA SER A 6 10.030 -2.515 1.330 1.00 75.41 H new ATOM 0 HB2 SER A 6 7.744 -2.202 0.534 1.00 14.32 H new ATOM 0 HB3 SER A 6 7.605 -3.896 0.107 1.00 14.32 H new ATOM 0 HG SER A 6 6.624 -3.423 2.155 1.00 52.42 H new ATOM 96 N CYS A 7 10.286 -5.607 0.399 1.00 31.11 N ATOM 97 CA CYS A 7 10.731 -6.936 0.801 1.00 45.14 C ATOM 98 C CYS A 7 12.143 -6.885 1.379 1.00 14.30 C ATOM 99 O CYS A 7 12.611 -7.847 1.988 1.00 22.42 O ATOM 100 CB CYS A 7 10.692 -7.892 -0.393 1.00 61.11 C ATOM 101 SG CYS A 7 9.015 -8.430 -0.860 1.00 23.02 S ATOM 0 H CYS A 7 10.181 -5.484 -0.608 1.00 31.11 H new ATOM 0 HA CYS A 7 10.054 -7.301 1.573 1.00 45.14 H new ATOM 0 HB2 CYS A 7 11.158 -7.405 -1.250 1.00 61.11 H new ATOM 0 HB3 CYS A 7 11.293 -8.771 -0.161 1.00 61.11 H new ATOM 106 N LEU A 8 12.815 -5.756 1.184 1.00 0.35 N ATOM 107 CA LEU A 8 14.173 -5.578 1.687 1.00 40.32 C ATOM 108 C LEU A 8 14.212 -5.703 3.206 1.00 24.44 C ATOM 109 O LEU A 8 15.031 -6.439 3.758 1.00 32.21 O ATOM 110 CB LEU A 8 14.720 -4.214 1.262 1.00 3.11 C ATOM 111 CG LEU A 8 16.037 -3.787 1.912 1.00 14.34 C ATOM 112 CD1 LEU A 8 16.922 -3.071 0.904 1.00 25.15 C ATOM 113 CD2 LEU A 8 15.772 -2.897 3.118 1.00 34.34 C ATOM 0 H LEU A 8 12.442 -4.950 0.682 1.00 0.35 H new ATOM 0 HA LEU A 8 14.798 -6.363 1.260 1.00 40.32 H new ATOM 0 HB2 LEU A 8 14.857 -4.221 0.181 1.00 3.11 H new ATOM 0 HB3 LEU A 8 13.967 -3.458 1.483 1.00 3.11 H new ATOM 0 HG LEU A 8 16.559 -4.681 2.252 1.00 14.34 H new ATOM 0 HD11 LEU A 8 17.854 -2.775 1.384 1.00 25.15 H new ATOM 0 HD12 LEU A 8 17.139 -3.740 0.071 1.00 25.15 H new ATOM 0 HD13 LEU A 8 16.407 -2.185 0.533 1.00 25.15 H new ATOM 0 HD21 LEU A 8 16.720 -2.603 3.568 1.00 34.34 H new ATOM 0 HD22 LEU A 8 15.229 -2.007 2.801 1.00 34.34 H new ATOM 0 HD23 LEU A 8 15.177 -3.443 3.850 1.00 34.34 H new ATOM 125 N VAL A 9 13.321 -4.982 3.878 1.00 12.51 N ATOM 126 CA VAL A 9 13.251 -5.015 5.334 1.00 1.50 C ATOM 127 C VAL A 9 12.844 -6.396 5.834 1.00 63.35 C ATOM 128 O VAL A 9 13.032 -6.725 7.005 1.00 24.32 O ATOM 129 CB VAL A 9 12.253 -3.972 5.872 1.00 41.10 C ATOM 130 CG1 VAL A 9 10.832 -4.334 5.467 1.00 23.13 C ATOM 131 CG2 VAL A 9 12.372 -3.852 7.384 1.00 75.22 C ATOM 0 H VAL A 9 12.637 -4.367 3.437 1.00 12.51 H new ATOM 0 HA VAL A 9 14.248 -4.777 5.704 1.00 1.50 H new ATOM 0 HB VAL A 9 12.494 -3.004 5.434 1.00 41.10 H new ATOM 0 HG11 VAL A 9 10.141 -3.586 5.856 1.00 23.13 H new ATOM 0 HG12 VAL A 9 10.760 -4.364 4.380 1.00 23.13 H new ATOM 0 HG13 VAL A 9 10.575 -5.312 5.875 1.00 23.13 H new ATOM 0 HG21 VAL A 9 11.660 -3.111 7.747 1.00 75.22 H new ATOM 0 HG22 VAL A 9 12.158 -4.817 7.844 1.00 75.22 H new ATOM 0 HG23 VAL A 9 13.384 -3.542 7.646 1.00 75.22 H new ATOM 141 N CYS A 10 12.286 -7.203 4.937 1.00 11.31 N ATOM 142 CA CYS A 10 11.852 -8.550 5.285 1.00 32.13 C ATOM 143 C CYS A 10 13.048 -9.441 5.607 1.00 3.14 C ATOM 144 O CYS A 10 12.931 -10.408 6.359 1.00 75.22 O ATOM 145 CB CYS A 10 11.042 -9.160 4.139 1.00 0.33 C ATOM 146 SG CYS A 10 9.415 -9.808 4.641 1.00 23.11 S ATOM 0 H CYS A 10 12.124 -6.947 3.963 1.00 11.31 H new ATOM 0 HA CYS A 10 11.221 -8.483 6.172 1.00 32.13 H new ATOM 0 HB2 CYS A 10 10.898 -8.404 3.368 1.00 0.33 H new ATOM 0 HB3 CYS A 10 11.620 -9.968 3.689 1.00 0.33 H new ATOM 151 N ALA A 11 14.199 -9.107 5.033 1.00 3.42 N ATOM 152 CA ALA A 11 15.418 -9.874 5.260 1.00 14.15 C ATOM 153 C ALA A 11 15.920 -9.696 6.689 1.00 11.12 C ATOM 154 O ALA A 11 16.828 -10.399 7.130 1.00 63.51 O ATOM 155 CB ALA A 11 16.493 -9.463 4.266 1.00 62.32 C ATOM 0 H ALA A 11 14.313 -8.310 4.407 1.00 3.42 H new ATOM 0 HA ALA A 11 15.187 -10.929 5.112 1.00 14.15 H new ATOM 0 HB1 ALA A 11 17.397 -10.044 4.447 1.00 62.32 H new ATOM 0 HB2 ALA A 11 16.140 -9.648 3.251 1.00 62.32 H new ATOM 0 HB3 ALA A 11 16.713 -8.402 4.386 1.00 62.32 H new ATOM 161 N ALA A 12 15.323 -8.750 7.408 1.00 64.42 N ATOM 162 CA ALA A 12 15.710 -8.481 8.787 1.00 32.22 C ATOM 163 C ALA A 12 15.274 -9.614 9.710 1.00 24.24 C ATOM 164 O ALA A 12 15.661 -9.660 10.879 1.00 73.13 O ATOM 165 CB ALA A 12 15.116 -7.160 9.253 1.00 21.25 C ATOM 0 H ALA A 12 14.570 -8.158 7.058 1.00 64.42 H new ATOM 0 HA ALA A 12 16.797 -8.413 8.827 1.00 32.22 H new ATOM 0 HB1 ALA A 12 15.413 -6.971 10.285 1.00 21.25 H new ATOM 0 HB2 ALA A 12 15.480 -6.353 8.617 1.00 21.25 H new ATOM 0 HB3 ALA A 12 14.029 -7.208 9.191 1.00 21.25 H new ATOM 171 N CYS A 13 14.467 -10.527 9.180 1.00 45.35 N ATOM 172 CA CYS A 13 13.978 -11.660 9.956 1.00 51.44 C ATOM 173 C CYS A 13 15.075 -12.703 10.147 1.00 41.14 C ATOM 174 O CYS A 13 15.302 -13.546 9.279 1.00 41.01 O ATOM 175 CB CYS A 13 12.770 -12.295 9.264 1.00 11.40 C ATOM 176 SG CYS A 13 11.170 -11.570 9.748 1.00 22.12 S ATOM 0 H CYS A 13 14.138 -10.504 8.215 1.00 45.35 H new ATOM 0 HA CYS A 13 13.676 -11.293 10.937 1.00 51.44 H new ATOM 0 HB2 CYS A 13 12.890 -12.197 8.185 1.00 11.40 H new ATOM 0 HB3 CYS A 13 12.756 -13.362 9.487 1.00 11.40 H new ATOM 181 N SER A 14 15.752 -12.639 11.289 1.00 63.24 N ATOM 182 CA SER A 14 16.828 -13.576 11.593 1.00 50.44 C ATOM 183 C SER A 14 16.309 -14.749 12.418 1.00 64.42 C ATOM 184 O SER A 14 16.230 -15.878 11.932 1.00 54.32 O ATOM 185 CB SER A 14 17.953 -12.865 12.347 1.00 3.10 C ATOM 186 OG SER A 14 18.675 -11.999 11.489 1.00 51.53 O ATOM 0 H SER A 14 15.575 -11.949 12.019 1.00 63.24 H new ATOM 0 HA SER A 14 17.219 -13.962 10.651 1.00 50.44 H new ATOM 0 HB2 SER A 14 17.535 -12.295 13.176 1.00 3.10 H new ATOM 0 HB3 SER A 14 18.630 -13.603 12.777 1.00 3.10 H new ATOM 0 HG SER A 14 19.387 -11.556 11.996 1.00 51.53 H new ATOM 192 N VAL A 15 15.958 -14.475 13.670 1.00 53.21 N ATOM 193 CA VAL A 15 15.445 -15.506 14.564 1.00 65.51 C ATOM 194 C VAL A 15 13.958 -15.747 14.331 1.00 42.33 C ATOM 195 O VAL A 15 13.419 -16.783 14.719 1.00 51.54 O ATOM 196 CB VAL A 15 15.668 -15.130 16.041 1.00 62.42 C ATOM 197 CG1 VAL A 15 15.211 -16.258 16.954 1.00 44.02 C ATOM 198 CG2 VAL A 15 17.130 -14.791 16.289 1.00 22.42 C ATOM 0 H VAL A 15 16.020 -13.547 14.089 1.00 53.21 H new ATOM 0 HA VAL A 15 15.997 -16.420 14.342 1.00 65.51 H new ATOM 0 HB VAL A 15 15.071 -14.247 16.268 1.00 62.42 H new ATOM 0 HG11 VAL A 15 15.376 -15.974 17.993 1.00 44.02 H new ATOM 0 HG12 VAL A 15 14.150 -16.448 16.794 1.00 44.02 H new ATOM 0 HG13 VAL A 15 15.779 -17.161 16.729 1.00 44.02 H new ATOM 0 HG21 VAL A 15 17.270 -14.528 17.337 1.00 22.42 H new ATOM 0 HG22 VAL A 15 17.750 -15.654 16.046 1.00 22.42 H new ATOM 0 HG23 VAL A 15 17.420 -13.948 15.662 1.00 22.42 H new ATOM 208 N GLU A 16 13.301 -14.782 13.694 1.00 21.30 N ATOM 209 CA GLU A 16 11.875 -14.890 13.410 1.00 50.35 C ATOM 210 C GLU A 16 11.640 -15.397 11.989 1.00 1.35 C ATOM 211 O GLU A 16 11.606 -14.616 11.037 1.00 23.30 O ATOM 212 CB GLU A 16 11.191 -13.534 13.598 1.00 21.15 C ATOM 213 CG GLU A 16 9.750 -13.640 14.067 1.00 15.40 C ATOM 214 CD GLU A 16 9.011 -12.318 13.986 1.00 44.53 C ATOM 215 OE1 GLU A 16 9.682 -11.270 13.875 1.00 5.05 O ATOM 216 OE2 GLU A 16 7.764 -12.330 14.033 1.00 73.14 O ATOM 0 H GLU A 16 13.733 -13.918 13.366 1.00 21.30 H new ATOM 0 HA GLU A 16 11.445 -15.607 14.109 1.00 50.35 H new ATOM 0 HB2 GLU A 16 11.758 -12.948 14.321 1.00 21.15 H new ATOM 0 HB3 GLU A 16 11.218 -12.989 12.655 1.00 21.15 H new ATOM 0 HG2 GLU A 16 9.228 -14.381 13.461 1.00 15.40 H new ATOM 0 HG3 GLU A 16 9.732 -13.999 15.096 1.00 15.40 H new ATOM 223 N LEU A 17 11.479 -16.708 11.855 1.00 20.41 N ATOM 224 CA LEU A 17 11.248 -17.321 10.552 1.00 72.33 C ATOM 225 C LEU A 17 10.036 -16.700 9.865 1.00 34.22 C ATOM 226 O LEU A 17 9.922 -16.727 8.639 1.00 54.20 O ATOM 227 CB LEU A 17 11.044 -18.830 10.704 1.00 4.33 C ATOM 228 CG LEU A 17 11.112 -19.650 9.416 1.00 52.14 C ATOM 229 CD1 LEU A 17 12.509 -19.593 8.819 1.00 45.31 C ATOM 230 CD2 LEU A 17 10.701 -21.091 9.679 1.00 72.34 C ATOM 0 H LEU A 17 11.504 -17.367 12.633 1.00 20.41 H new ATOM 0 HA LEU A 17 12.127 -17.140 9.933 1.00 72.33 H new ATOM 0 HB2 LEU A 17 11.798 -19.211 11.393 1.00 4.33 H new ATOM 0 HB3 LEU A 17 10.073 -19.000 11.168 1.00 4.33 H new ATOM 0 HG LEU A 17 10.415 -19.219 8.697 1.00 52.14 H new ATOM 0 HD11 LEU A 17 12.537 -20.183 7.903 1.00 45.31 H new ATOM 0 HD12 LEU A 17 12.766 -18.558 8.593 1.00 45.31 H new ATOM 0 HD13 LEU A 17 13.227 -19.997 9.533 1.00 45.31 H new ATOM 0 HD21 LEU A 17 10.755 -21.660 8.751 1.00 72.34 H new ATOM 0 HD22 LEU A 17 11.373 -21.532 10.415 1.00 72.34 H new ATOM 0 HD23 LEU A 17 9.680 -21.114 10.060 1.00 72.34 H new ATOM 242 N LEU A 18 9.133 -16.140 10.663 1.00 43.41 N ATOM 243 CA LEU A 18 7.930 -15.509 10.132 1.00 13.24 C ATOM 244 C LEU A 18 8.285 -14.370 9.182 1.00 65.34 C ATOM 245 O LEU A 18 7.841 -14.345 8.035 1.00 45.14 O ATOM 246 CB LEU A 18 7.061 -14.981 11.275 1.00 35.22 C ATOM 247 CG LEU A 18 5.981 -15.933 11.792 1.00 52.22 C ATOM 248 CD1 LEU A 18 4.937 -16.190 10.716 1.00 20.11 C ATOM 249 CD2 LEU A 18 6.602 -17.241 12.259 1.00 60.24 C ATOM 0 H LEU A 18 9.211 -16.110 11.680 1.00 43.41 H new ATOM 0 HA LEU A 18 7.372 -16.261 9.575 1.00 13.24 H new ATOM 0 HB2 LEU A 18 7.713 -14.716 12.108 1.00 35.22 H new ATOM 0 HB3 LEU A 18 6.578 -14.062 10.943 1.00 35.22 H new ATOM 0 HG LEU A 18 5.488 -15.464 12.644 1.00 52.22 H new ATOM 0 HD11 LEU A 18 4.177 -16.869 11.102 1.00 20.11 H new ATOM 0 HD12 LEU A 18 4.470 -15.248 10.430 1.00 20.11 H new ATOM 0 HD13 LEU A 18 5.415 -16.638 9.845 1.00 20.11 H new ATOM 0 HD21 LEU A 18 5.819 -17.906 12.623 1.00 60.24 H new ATOM 0 HD22 LEU A 18 7.122 -17.715 11.426 1.00 60.24 H new ATOM 0 HD23 LEU A 18 7.311 -17.041 13.062 1.00 60.24 H new HETATM 261 N DSG A 19 9.091 -13.431 9.667 1.00 62.25 N HETATM 262 CA DSG A 19 9.509 -12.291 8.859 1.00 63.12 C HETATM 263 C DSG A 19 10.235 -12.754 7.599 1.00 54.11 C HETATM 264 O DSG A 19 10.319 -12.021 6.613 1.00 51.52 O HETATM 265 CB DSG A 19 8.298 -11.437 8.479 1.00 71.22 C HETATM 266 CG DSG A 19 7.288 -11.333 9.605 1.00 1.53 C HETATM 267 OD1 DSG A 19 7.651 -11.334 10.782 1.00 63.14 O HETATM 268 ND2 DSG A 19 6.012 -11.241 9.249 1.00 1.41 N HETATM 0 HD22 DSG A 19 5.287 -11.168 9.963 1.00 1.41 H new HETATM 0 HD21 DSG A 19 5.757 -11.243 8.261 1.00 1.41 H new HETATM 0 HB3 DSG A 19 8.634 -10.438 8.202 1.00 71.22 H new HETATM 0 HB2 DSG A 19 7.816 -11.866 7.600 1.00 71.22 H new ATOM 274 N LEU A 20 10.758 -13.974 7.639 1.00 75.44 N ATOM 275 CA LEU A 20 11.477 -14.536 6.500 1.00 32.15 C ATOM 276 C LEU A 20 10.566 -14.647 5.282 1.00 43.43 C ATOM 277 O LEU A 20 11.034 -14.652 4.143 1.00 52.32 O ATOM 278 CB LEU A 20 12.040 -15.913 6.857 1.00 0.10 C ATOM 279 CG LEU A 20 13.468 -16.196 6.389 1.00 51.31 C ATOM 280 CD1 LEU A 20 13.601 -15.940 4.896 1.00 74.34 C ATOM 281 CD2 LEU A 20 14.462 -15.347 7.167 1.00 4.24 C ATOM 0 H LEU A 20 10.698 -14.593 8.447 1.00 75.44 H new ATOM 0 HA LEU A 20 12.301 -13.865 6.255 1.00 32.15 H new ATOM 0 HB2 LEU A 20 12.004 -16.028 7.940 1.00 0.10 H new ATOM 0 HB3 LEU A 20 11.383 -16.673 6.434 1.00 0.10 H new ATOM 0 HG LEU A 20 13.690 -17.246 6.578 1.00 51.31 H new ATOM 0 HD11 LEU A 20 14.624 -16.147 4.581 1.00 74.34 H new ATOM 0 HD12 LEU A 20 12.916 -16.591 4.353 1.00 74.34 H new ATOM 0 HD13 LEU A 20 13.359 -14.899 4.682 1.00 74.34 H new ATOM 0 HD21 LEU A 20 15.473 -15.562 6.821 1.00 4.24 H new ATOM 0 HD22 LEU A 20 14.241 -14.291 7.009 1.00 4.24 H new ATOM 0 HD23 LEU A 20 14.385 -15.579 8.229 1.00 4.24 H new ATOM 293 N VAL A 21 9.263 -14.733 5.529 1.00 40.12 N ATOM 294 CA VAL A 21 8.286 -14.840 4.452 1.00 41.32 C ATOM 295 C VAL A 21 8.325 -13.611 3.550 1.00 3.14 C ATOM 296 O VAL A 21 8.023 -13.690 2.359 1.00 22.31 O ATOM 297 CB VAL A 21 6.859 -15.012 5.004 1.00 74.51 C ATOM 298 CG1 VAL A 21 6.805 -16.166 5.993 1.00 34.53 C ATOM 299 CG2 VAL A 21 6.378 -13.722 5.651 1.00 62.05 C ATOM 0 H VAL A 21 8.859 -14.731 6.466 1.00 40.12 H new ATOM 0 HA VAL A 21 8.552 -15.723 3.870 1.00 41.32 H new ATOM 0 HB VAL A 21 6.193 -15.245 4.173 1.00 74.51 H new ATOM 0 HG11 VAL A 21 5.789 -16.273 6.373 1.00 34.53 H new ATOM 0 HG12 VAL A 21 7.104 -17.087 5.494 1.00 34.53 H new ATOM 0 HG13 VAL A 21 7.483 -15.966 6.823 1.00 34.53 H new ATOM 0 HG21 VAL A 21 5.368 -13.862 6.035 1.00 62.05 H new ATOM 0 HG22 VAL A 21 7.045 -13.456 6.471 1.00 62.05 H new ATOM 0 HG23 VAL A 21 6.377 -12.922 4.911 1.00 62.05 H new HETATM 309 N 2TL A 22 8.700 -12.473 4.126 1.00 4.23 N HETATM 310 CA 2TL A 22 8.781 -11.226 3.375 1.00 22.43 C HETATM 311 CB 2TL A 22 7.427 -10.867 2.736 1.00 73.11 C HETATM 312 OG1 2TL A 22 7.517 -9.548 2.186 1.00 15.12 O HETATM 313 CG2 2TL A 22 6.316 -10.886 3.775 1.00 73.21 C HETATM 314 C 2TL A 22 9.840 -11.311 2.282 1.00 71.02 C HETATM 315 O 2TL A 22 9.759 -10.613 1.271 1.00 22.33 O HETATM 0 HG23 2TL A 22 6.244 -11.882 4.213 1.00 73.21 H new HETATM 0 HG22 2TL A 22 6.538 -10.161 4.558 1.00 73.21 H new HETATM 0 HG21 2TL A 22 5.369 -10.629 3.300 1.00 73.21 H new HETATM 0 HG1 2TL A 22 8.304 -9.489 1.605 1.00 15.12 H new HETATM 0 HB 2TL A 22 7.197 -11.599 1.962 1.00 73.11 H new ATOM 322 N ALA A 23 10.833 -12.169 2.491 1.00 73.50 N ATOM 323 CA ALA A 23 11.907 -12.346 1.522 1.00 40.22 C ATOM 324 C ALA A 23 11.350 -12.632 0.131 1.00 4.51 C ATOM 325 O ALA A 23 11.975 -12.304 -0.877 1.00 41.31 O ATOM 326 CB ALA A 23 12.836 -13.468 1.962 1.00 74.04 C ATOM 0 H ALA A 23 10.916 -12.753 3.323 1.00 73.50 H new ATOM 0 HA ALA A 23 12.475 -11.417 1.473 1.00 40.22 H new ATOM 0 HB1 ALA A 23 13.633 -13.589 1.229 1.00 74.04 H new ATOM 0 HB2 ALA A 23 13.269 -13.223 2.932 1.00 74.04 H new ATOM 0 HB3 ALA A 23 12.272 -14.397 2.041 1.00 74.04 H new ATOM 332 N ALA A 24 10.172 -13.245 0.085 1.00 64.01 N ATOM 333 CA ALA A 24 9.531 -13.574 -1.182 1.00 44.43 C ATOM 334 C ALA A 24 9.412 -12.341 -2.073 1.00 31.52 C ATOM 335 O ALA A 24 9.453 -12.442 -3.299 1.00 64.15 O ATOM 336 CB ALA A 24 8.160 -14.185 -0.937 1.00 51.01 C ATOM 0 H ALA A 24 9.642 -13.524 0.911 1.00 64.01 H new ATOM 0 HA ALA A 24 10.155 -14.304 -1.698 1.00 44.43 H new ATOM 0 HB1 ALA A 24 7.693 -14.426 -1.892 1.00 51.01 H new ATOM 0 HB2 ALA A 24 8.267 -15.095 -0.346 1.00 51.01 H new ATOM 0 HB3 ALA A 24 7.536 -13.473 -0.397 1.00 51.01 H new HETATM 342 N 2TL A 25 9.263 -11.177 -1.448 1.00 34.51 N HETATM 343 CA 2TL A 25 9.137 -9.926 -2.184 1.00 4.44 C HETATM 344 CB 2TL A 25 7.953 -9.968 -3.168 1.00 30.35 C HETATM 345 OG1 2TL A 25 7.731 -8.647 -3.673 1.00 61.01 O HETATM 346 CG2 2TL A 25 6.687 -10.441 -2.470 1.00 15.23 C HETATM 347 C 2TL A 25 10.414 -9.612 -2.956 1.00 13.32 C HETATM 348 O 2TL A 25 10.369 -9.017 -4.032 1.00 64.40 O HETATM 0 HG23 2TL A 25 6.845 -11.442 -2.068 1.00 15.23 H new HETATM 0 HG22 2TL A 25 6.443 -9.758 -1.656 1.00 15.23 H new HETATM 0 HG21 2TL A 25 5.864 -10.463 -3.184 1.00 15.23 H new HETATM 0 HG1 2TL A 25 8.499 -8.371 -4.216 1.00 61.01 H new HETATM 0 HB 2TL A 25 8.190 -10.661 -3.976 1.00 30.35 H new ATOM 355 N GLY A 26 11.552 -10.014 -2.398 1.00 74.52 N ATOM 356 CA GLY A 26 12.825 -9.766 -3.049 1.00 30.04 C ATOM 357 C GLY A 26 12.870 -10.311 -4.462 1.00 61.03 C ATOM 358 O GLY A 26 13.641 -9.834 -5.294 1.00 51.33 O ATOM 0 H GLY A 26 11.615 -10.507 -1.507 1.00 74.52 H new ATOM 0 HA2 GLY A 26 13.015 -8.693 -3.071 1.00 30.04 H new ATOM 0 HA3 GLY A 26 13.624 -10.220 -2.462 1.00 30.04 H new ATOM 362 N ALA A 27 12.043 -11.315 -4.734 1.00 53.15 N ATOM 363 CA ALA A 27 11.991 -11.925 -6.057 1.00 62.12 C ATOM 364 C ALA A 27 11.678 -10.887 -7.129 1.00 51.40 C ATOM 365 O ALA A 27 12.026 -11.061 -8.297 1.00 32.52 O ATOM 366 CB ALA A 27 10.958 -13.042 -6.083 1.00 51.44 C ATOM 0 H ALA A 27 11.400 -11.723 -4.056 1.00 53.15 H new ATOM 0 HA ALA A 27 12.972 -12.347 -6.274 1.00 62.12 H new ATOM 0 HB1 ALA A 27 10.930 -13.489 -7.077 1.00 51.44 H new ATOM 0 HB2 ALA A 27 11.227 -13.803 -5.351 1.00 51.44 H new ATOM 0 HB3 ALA A 27 9.976 -12.635 -5.840 1.00 51.44 H new HETATM 372 N DSN A 28 11.018 -9.806 -6.725 1.00 4.25 N HETATM 373 CA DSN A 28 10.661 -8.737 -7.650 1.00 71.43 C HETATM 374 C DSN A 28 11.890 -8.236 -8.402 1.00 62.12 C HETATM 375 O DSN A 28 11.836 -7.980 -9.606 1.00 14.14 O HETATM 376 CB DSN A 28 9.606 -9.227 -8.644 1.00 53.21 C HETATM 377 OG DSN A 28 8.527 -9.856 -7.974 1.00 41.00 O HETATM 0 HG DSN A 28 8.308 -9.353 -7.162 1.00 41.00 H new HETATM 0 HB3 DSN A 28 9.234 -8.386 -9.229 1.00 53.21 H new HETATM 0 HB2 DSN A 28 10.060 -9.927 -9.346 1.00 53.21 H new ATOM 382 N THR A 29 13.000 -8.098 -7.684 1.00 22.14 N ATOM 383 CA THR A 29 14.243 -7.627 -8.281 1.00 4.14 C ATOM 384 C THR A 29 14.940 -8.742 -9.053 1.00 13.52 C ATOM 385 O THR A 29 15.454 -8.522 -10.149 1.00 73.53 O ATOM 386 CB THR A 29 15.207 -7.079 -7.212 1.00 5.35 C ATOM 387 OG1 THR A 29 15.653 -8.142 -6.362 1.00 51.01 O ATOM 388 CG2 THR A 29 14.532 -6.003 -6.374 1.00 61.03 C ATOM 0 H THR A 29 13.063 -8.306 -6.687 1.00 22.14 H new ATOM 0 HA THR A 29 13.979 -6.823 -8.968 1.00 4.14 H new ATOM 0 HB THR A 29 16.064 -6.637 -7.721 1.00 5.35 H new ATOM 0 HG1 THR A 29 14.879 -8.648 -6.038 1.00 51.01 H new ATOM 0 HG21 THR A 29 15.233 -5.631 -5.626 1.00 61.03 H new ATOM 0 HG22 THR A 29 14.220 -5.182 -7.019 1.00 61.03 H new ATOM 0 HG23 THR A 29 13.659 -6.424 -5.876 1.00 61.03 H new ATOM 396 N ALA A 30 14.952 -9.938 -8.474 1.00 3.32 N ATOM 397 CA ALA A 30 15.583 -11.088 -9.110 1.00 3.44 C ATOM 398 C ALA A 30 14.636 -11.756 -10.100 1.00 51.32 C ATOM 399 O ALA A 30 14.373 -12.955 -10.010 1.00 65.05 O ATOM 400 CB ALA A 30 16.041 -12.087 -8.058 1.00 30.13 C ATOM 0 H ALA A 30 14.532 -10.136 -7.566 1.00 3.32 H new ATOM 0 HA ALA A 30 16.453 -10.734 -9.663 1.00 3.44 H new ATOM 0 HB1 ALA A 30 16.510 -12.941 -8.547 1.00 30.13 H new ATOM 0 HB2 ALA A 30 16.760 -11.610 -7.392 1.00 30.13 H new ATOM 0 HB3 ALA A 30 15.181 -12.427 -7.481 1.00 30.13 H new ATOM 406 N SER A 31 14.125 -10.972 -11.044 1.00 52.21 N ATOM 407 CA SER A 31 13.202 -11.487 -12.049 1.00 64.11 C ATOM 408 C SER A 31 13.963 -12.091 -13.226 1.00 20.45 C ATOM 409 O SER A 31 13.439 -12.939 -13.947 1.00 11.33 O ATOM 410 CB SER A 31 12.278 -10.372 -12.543 1.00 63.42 C ATOM 411 OG SER A 31 11.342 -10.866 -13.485 1.00 33.31 O ATOM 0 H SER A 31 14.334 -9.978 -11.134 1.00 52.21 H new ATOM 0 HA SER A 31 12.600 -12.270 -11.587 1.00 64.11 H new ATOM 0 HB2 SER A 31 11.750 -9.932 -11.697 1.00 63.42 H new ATOM 0 HB3 SER A 31 12.871 -9.578 -12.997 1.00 63.42 H new ATOM 0 HG SER A 31 10.762 -10.135 -13.784 1.00 33.31 H new TER 417 SER A 31