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+ 174:sc= 0.05 (180deg=0.044) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0359 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 45:sc= 0.824 USER MOD Single : A 25 2TL OG1 : rot 58:sc= 0.685 USER MOD Single : A 28 DSN OG : rot -17:sc= 0.541 USER MOD Single : A 29 THR OG1 : rot -50:sc= 1.2 USER MOD Single : A 31 SER OG : rot 47:sc= -0.0827 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.082 -3.930 -4.531 1.00 44.20 N ATOM 2 CA ASP A 1 1.182 -4.093 -5.240 1.00 41.25 C ATOM 3 C ASP A 1 2.361 -4.005 -4.277 1.00 5.00 C ATOM 4 O ASP A 1 2.946 -2.937 -4.092 1.00 32.55 O ATOM 5 CB ASP A 1 1.319 -3.030 -6.332 1.00 62.42 C ATOM 6 CG ASP A 1 0.540 -3.382 -7.584 1.00 35.42 C ATOM 7 OD1 ASP A 1 -0.503 -4.059 -7.462 1.00 63.23 O ATOM 8 OD2 ASP A 1 0.972 -2.982 -8.685 1.00 40.11 O ATOM 0 H1 ASP A 1 -0.863 -3.892 -5.217 1.00 44.20 H new ATOM 0 H2 ASP A 1 -0.226 -4.735 -3.888 1.00 44.20 H new ATOM 0 H3 ASP A 1 -0.061 -3.047 -3.982 1.00 44.20 H new ATOM 0 HA ASP A 1 1.187 -5.080 -5.702 1.00 41.25 H new ATOM 0 HB2 ASP A 1 0.970 -2.072 -5.948 1.00 62.42 H new ATOM 0 HB3 ASP A 1 2.372 -2.907 -6.585 1.00 62.42 H new ATOM 13 N TRP A 2 2.705 -5.133 -3.666 1.00 73.22 N ATOM 14 CA TRP A 2 3.814 -5.183 -2.720 1.00 70.25 C ATOM 15 C TRP A 2 5.125 -4.803 -3.399 1.00 64.10 C ATOM 16 O TRP A 2 5.584 -5.487 -4.315 1.00 12.01 O ATOM 17 CB TRP A 2 3.928 -6.581 -2.110 1.00 12.12 C ATOM 18 CG TRP A 2 2.897 -6.855 -1.057 1.00 2.44 C ATOM 19 CD1 TRP A 2 2.662 -6.120 0.071 1.00 63.43 C ATOM 20 CD2 TRP A 2 1.964 -7.940 -1.032 1.00 62.33 C ATOM 21 NE1 TRP A 2 1.639 -6.684 0.794 1.00 24.34 N ATOM 22 CE2 TRP A 2 1.194 -7.801 0.139 1.00 75.23 C ATOM 23 CE3 TRP A 2 1.703 -9.015 -1.886 1.00 62.04 C ATOM 24 CZ2 TRP A 2 0.182 -8.697 0.475 1.00 65.51 C ATOM 25 CZ3 TRP A 2 0.700 -9.904 -1.551 1.00 53.12 C ATOM 26 CH2 TRP A 2 -0.051 -9.741 -0.380 1.00 13.45 C ATOM 0 H TRP A 2 2.232 -6.025 -3.809 1.00 73.22 H new ATOM 0 HA TRP A 2 3.615 -4.463 -1.926 1.00 70.25 H new ATOM 0 HB2 TRP A 2 3.835 -7.324 -2.902 1.00 12.12 H new ATOM 0 HB3 TRP A 2 4.921 -6.701 -1.676 1.00 12.12 H new ATOM 0 HD1 TRP A 2 3.201 -5.227 0.352 1.00 63.43 H new ATOM 0 HE1 TRP A 2 1.271 -6.328 1.676 1.00 24.34 H new ATOM 0 HE3 TRP A 2 2.275 -9.148 -2.792 1.00 62.04 H new ATOM 0 HZ2 TRP A 2 -0.398 -8.573 1.377 1.00 65.51 H new ATOM 0 HZ3 TRP A 2 0.491 -10.739 -2.203 1.00 53.12 H new ATOM 0 HH2 TRP A 2 -0.829 -10.453 -0.147 1.00 13.45 H new ATOM 37 N THR A 3 5.726 -3.708 -2.944 1.00 45.24 N ATOM 38 CA THR A 3 6.985 -3.237 -3.508 1.00 50.45 C ATOM 39 C THR A 3 8.132 -4.177 -3.156 1.00 73.12 C ATOM 40 O THR A 3 8.260 -4.615 -2.012 1.00 44.24 O ATOM 41 CB THR A 3 7.327 -1.819 -3.012 1.00 25.32 C ATOM 42 OG1 THR A 3 6.956 -1.679 -1.636 1.00 73.11 O ATOM 43 CG2 THR A 3 6.613 -0.766 -3.845 1.00 73.44 C ATOM 0 H THR A 3 5.361 -3.131 -2.186 1.00 45.24 H new ATOM 0 HA THR A 3 6.857 -3.215 -4.590 1.00 50.45 H new ATOM 0 HB THR A 3 8.402 -1.672 -3.115 1.00 25.32 H new ATOM 0 HG1 THR A 3 7.178 -0.776 -1.328 1.00 73.11 H new ATOM 0 HG21 THR A 3 6.871 0.227 -3.475 1.00 73.44 H new ATOM 0 HG22 THR A 3 6.920 -0.856 -4.887 1.00 73.44 H new ATOM 0 HG23 THR A 3 5.535 -0.912 -3.771 1.00 73.44 H new ATOM 51 N CYS A 4 8.964 -4.484 -4.146 1.00 31.45 N ATOM 52 CA CYS A 4 10.101 -5.373 -3.941 1.00 22.24 C ATOM 53 C CYS A 4 11.121 -4.743 -2.997 1.00 43.40 C ATOM 54 O CYS A 4 11.914 -5.442 -2.367 1.00 21.14 O ATOM 55 CB CYS A 4 10.764 -5.704 -5.279 1.00 44.11 C ATOM 56 SG CYS A 4 9.696 -6.626 -6.431 1.00 33.24 S ATOM 0 H CYS A 4 8.872 -4.130 -5.098 1.00 31.45 H new ATOM 0 HA CYS A 4 9.733 -6.294 -3.488 1.00 22.24 H new ATOM 0 HB2 CYS A 4 11.078 -4.776 -5.756 1.00 44.11 H new ATOM 0 HB3 CYS A 4 11.666 -6.287 -5.091 1.00 44.11 H new ATOM 61 N TRP A 5 11.094 -3.418 -2.906 1.00 22.02 N ATOM 62 CA TRP A 5 12.016 -2.693 -2.039 1.00 43.21 C ATOM 63 C TRP A 5 11.677 -2.922 -0.570 1.00 50.24 C ATOM 64 O TRP A 5 12.565 -3.131 0.256 1.00 10.31 O ATOM 65 CB TRP A 5 11.978 -1.197 -2.357 1.00 31.10 C ATOM 66 CG TRP A 5 12.884 -0.806 -3.485 1.00 23.22 C ATOM 67 CD1 TRP A 5 14.219 -0.530 -3.405 1.00 65.43 C ATOM 68 CD2 TRP A 5 12.521 -0.646 -4.860 1.00 54.23 C ATOM 69 NE1 TRP A 5 14.708 -0.208 -4.649 1.00 32.14 N ATOM 70 CE2 TRP A 5 13.686 -0.273 -5.558 1.00 52.54 C ATOM 71 CE3 TRP A 5 11.325 -0.783 -5.570 1.00 60.24 C ATOM 72 CZ2 TRP A 5 13.687 -0.035 -6.930 1.00 41.42 C ATOM 73 CZ3 TRP A 5 11.328 -0.546 -6.932 1.00 31.42 C ATOM 74 CH2 TRP A 5 12.502 -0.176 -7.600 1.00 65.34 C ATOM 0 H TRP A 5 10.444 -2.824 -3.421 1.00 22.02 H new ATOM 0 HA TRP A 5 13.022 -3.071 -2.223 1.00 43.21 H new ATOM 0 HB2 TRP A 5 10.956 -0.912 -2.606 1.00 31.10 H new ATOM 0 HB3 TRP A 5 12.257 -0.636 -1.465 1.00 31.10 H new ATOM 0 HD1 TRP A 5 14.805 -0.560 -2.498 1.00 65.43 H new ATOM 0 HE1 TRP A 5 15.675 0.039 -4.860 1.00 32.14 H new ATOM 0 HE3 TRP A 5 10.415 -1.069 -5.064 1.00 60.24 H new ATOM 0 HZ2 TRP A 5 14.591 0.251 -7.447 1.00 41.42 H new ATOM 0 HZ3 TRP A 5 10.409 -0.648 -7.490 1.00 31.42 H new ATOM 0 HH2 TRP A 5 12.472 0.002 -8.665 1.00 65.34 H new ATOM 85 N SER A 6 10.387 -2.881 -0.252 1.00 61.41 N ATOM 86 CA SER A 6 9.931 -3.081 1.119 1.00 63.14 C ATOM 87 C SER A 6 10.298 -4.476 1.615 1.00 21.32 C ATOM 88 O SER A 6 10.418 -4.708 2.819 1.00 62.25 O ATOM 89 CB SER A 6 8.418 -2.876 1.210 1.00 30.32 C ATOM 90 OG SER A 6 7.951 -3.110 2.527 1.00 34.04 O ATOM 0 H SER A 6 9.639 -2.711 -0.925 1.00 61.41 H new ATOM 0 HA SER A 6 10.429 -2.347 1.753 1.00 63.14 H new ATOM 0 HB2 SER A 6 8.166 -1.860 0.907 1.00 30.32 H new ATOM 0 HB3 SER A 6 7.914 -3.550 0.517 1.00 30.32 H new ATOM 0 HG SER A 6 6.981 -2.971 2.560 1.00 34.04 H new ATOM 96 N CYS A 7 10.475 -5.403 0.679 1.00 12.13 N ATOM 97 CA CYS A 7 10.827 -6.776 1.019 1.00 24.11 C ATOM 98 C CYS A 7 12.249 -6.853 1.569 1.00 51.41 C ATOM 99 O CYS A 7 12.662 -7.878 2.111 1.00 24.43 O ATOM 100 CB CYS A 7 10.695 -7.678 -0.210 1.00 0.22 C ATOM 101 SG CYS A 7 8.983 -8.169 -0.591 1.00 14.41 S ATOM 0 H CYS A 7 10.380 -5.228 -0.321 1.00 12.13 H new ATOM 0 HA CYS A 7 10.138 -7.121 1.790 1.00 24.11 H new ATOM 0 HB2 CYS A 7 11.114 -7.161 -1.073 1.00 0.22 H new ATOM 0 HB3 CYS A 7 11.293 -8.576 -0.054 1.00 0.22 H new ATOM 106 N LEU A 8 12.992 -5.761 1.425 1.00 1.04 N ATOM 107 CA LEU A 8 14.368 -5.703 1.908 1.00 73.03 C ATOM 108 C LEU A 8 14.422 -5.888 3.421 1.00 64.12 C ATOM 109 O LEU A 8 15.235 -6.658 3.934 1.00 51.23 O ATOM 110 CB LEU A 8 15.008 -4.369 1.522 1.00 3.41 C ATOM 111 CG LEU A 8 16.352 -4.054 2.181 1.00 12.20 C ATOM 112 CD1 LEU A 8 17.274 -3.345 1.201 1.00 70.40 C ATOM 113 CD2 LEU A 8 16.148 -3.209 3.430 1.00 22.24 C ATOM 0 H LEU A 8 12.665 -4.904 0.978 1.00 1.04 H new ATOM 0 HA LEU A 8 14.926 -6.515 1.442 1.00 73.03 H new ATOM 0 HB2 LEU A 8 15.144 -4.353 0.441 1.00 3.41 H new ATOM 0 HB3 LEU A 8 14.309 -3.569 1.767 1.00 3.41 H new ATOM 0 HG LEU A 8 16.820 -4.994 2.474 1.00 12.20 H new ATOM 0 HD11 LEU A 8 18.225 -3.129 1.688 1.00 70.40 H new ATOM 0 HD12 LEU A 8 17.446 -3.985 0.335 1.00 70.40 H new ATOM 0 HD13 LEU A 8 16.812 -2.412 0.877 1.00 70.40 H new ATOM 0 HD21 LEU A 8 17.115 -2.994 3.886 1.00 22.24 H new ATOM 0 HD22 LEU A 8 15.658 -2.273 3.160 1.00 22.24 H new ATOM 0 HD23 LEU A 8 15.525 -3.753 4.140 1.00 22.24 H new ATOM 125 N VAL A 9 13.551 -5.179 4.131 1.00 52.44 N ATOM 126 CA VAL A 9 13.497 -5.267 5.585 1.00 43.11 C ATOM 127 C VAL A 9 13.068 -6.659 6.036 1.00 51.54 C ATOM 128 O VAL A 9 13.276 -7.042 7.187 1.00 62.20 O ATOM 129 CB VAL A 9 12.527 -4.226 6.175 1.00 24.01 C ATOM 130 CG1 VAL A 9 11.094 -4.549 5.782 1.00 12.15 C ATOM 131 CG2 VAL A 9 12.673 -4.161 7.688 1.00 52.30 C ATOM 0 H VAL A 9 12.872 -4.537 3.722 1.00 52.44 H new ATOM 0 HA VAL A 9 14.503 -5.064 5.952 1.00 43.11 H new ATOM 0 HB VAL A 9 12.778 -3.247 5.766 1.00 24.01 H new ATOM 0 HG11 VAL A 9 10.423 -3.803 6.208 1.00 12.15 H new ATOM 0 HG12 VAL A 9 11.004 -4.540 4.696 1.00 12.15 H new ATOM 0 HG13 VAL A 9 10.827 -5.536 6.160 1.00 12.15 H new ATOM 0 HG21 VAL A 9 11.981 -3.421 8.089 1.00 52.30 H new ATOM 0 HG22 VAL A 9 12.449 -5.137 8.117 1.00 52.30 H new ATOM 0 HG23 VAL A 9 13.694 -3.878 7.943 1.00 52.30 H new ATOM 141 N CYS A 10 12.467 -7.412 5.120 1.00 3.33 N ATOM 142 CA CYS A 10 12.008 -8.762 5.422 1.00 53.10 C ATOM 143 C CYS A 10 13.189 -9.694 5.679 1.00 55.22 C ATOM 144 O CYS A 10 13.072 -10.670 6.419 1.00 45.00 O ATOM 145 CB CYS A 10 11.158 -9.303 4.271 1.00 72.14 C ATOM 146 SG CYS A 10 9.523 -9.925 4.781 1.00 3.43 S ATOM 0 H CYS A 10 12.287 -7.110 4.163 1.00 3.33 H new ATOM 0 HA CYS A 10 11.399 -8.719 6.325 1.00 53.10 H new ATOM 0 HB2 CYS A 10 11.020 -8.513 3.533 1.00 72.14 H new ATOM 0 HB3 CYS A 10 11.703 -10.108 3.778 1.00 72.14 H new ATOM 151 N ALA A 11 14.324 -9.384 5.062 1.00 63.41 N ATOM 152 CA ALA A 11 15.527 -10.192 5.225 1.00 13.11 C ATOM 153 C ALA A 11 16.097 -10.049 6.632 1.00 43.00 C ATOM 154 O ALA A 11 17.002 -10.786 7.023 1.00 41.22 O ATOM 155 CB ALA A 11 16.570 -9.801 4.188 1.00 34.23 C ATOM 0 H ALA A 11 14.436 -8.580 4.445 1.00 63.41 H new ATOM 0 HA ALA A 11 15.256 -11.237 5.075 1.00 13.11 H new ATOM 0 HB1 ALA A 11 17.463 -10.412 4.321 1.00 34.23 H new ATOM 0 HB2 ALA A 11 16.167 -9.961 3.188 1.00 34.23 H new ATOM 0 HB3 ALA A 11 16.829 -8.749 4.311 1.00 34.23 H new ATOM 161 N ALA A 12 15.563 -9.096 7.388 1.00 13.32 N ATOM 162 CA ALA A 12 16.018 -8.857 8.752 1.00 22.42 C ATOM 163 C ALA A 12 15.585 -9.987 9.681 1.00 41.32 C ATOM 164 O ALA A 12 16.012 -10.054 10.834 1.00 34.20 O ATOM 165 CB ALA A 12 15.491 -7.523 9.259 1.00 20.21 C ATOM 0 H ALA A 12 14.814 -8.476 7.079 1.00 13.32 H new ATOM 0 HA ALA A 12 17.108 -8.825 8.745 1.00 22.42 H new ATOM 0 HB1 ALA A 12 15.839 -7.358 10.279 1.00 20.21 H new ATOM 0 HB2 ALA A 12 15.855 -6.720 8.617 1.00 20.21 H new ATOM 0 HB3 ALA A 12 14.401 -7.533 9.245 1.00 20.21 H new ATOM 171 N CYS A 13 14.735 -10.872 9.172 1.00 52.13 N ATOM 172 CA CYS A 13 14.242 -11.998 9.955 1.00 24.33 C ATOM 173 C CYS A 13 15.319 -13.069 10.105 1.00 24.00 C ATOM 174 O CYS A 13 15.830 -13.593 9.115 1.00 31.32 O ATOM 175 CB CYS A 13 12.998 -12.599 9.298 1.00 64.13 C ATOM 176 SG CYS A 13 11.438 -11.797 9.788 1.00 72.33 S ATOM 0 H CYS A 13 14.373 -10.831 8.219 1.00 52.13 H new ATOM 0 HA CYS A 13 13.978 -11.630 10.947 1.00 24.33 H new ATOM 0 HB2 CYS A 13 13.104 -12.532 8.215 1.00 64.13 H new ATOM 0 HB3 CYS A 13 12.944 -13.658 9.548 1.00 64.13 H new ATOM 181 N SER A 14 15.659 -13.389 11.350 1.00 44.54 N ATOM 182 CA SER A 14 16.678 -14.394 11.630 1.00 51.14 C ATOM 183 C SER A 14 16.220 -15.338 12.737 1.00 14.54 C ATOM 184 O SER A 14 16.341 -16.557 12.620 1.00 50.02 O ATOM 185 CB SER A 14 17.993 -13.721 12.029 1.00 74.12 C ATOM 186 OG SER A 14 18.523 -12.962 10.956 1.00 10.43 O ATOM 0 H SER A 14 15.244 -12.967 12.180 1.00 44.54 H new ATOM 0 HA SER A 14 16.837 -14.976 10.723 1.00 51.14 H new ATOM 0 HB2 SER A 14 17.827 -13.073 12.890 1.00 74.12 H new ATOM 0 HB3 SER A 14 18.715 -14.478 12.334 1.00 74.12 H new ATOM 0 HG SER A 14 19.362 -12.541 11.236 1.00 10.43 H new ATOM 192 N VAL A 15 15.692 -14.764 13.814 1.00 11.12 N ATOM 193 CA VAL A 15 15.214 -15.552 14.944 1.00 71.23 C ATOM 194 C VAL A 15 13.773 -16.003 14.729 1.00 44.11 C ATOM 195 O VAL A 15 13.162 -16.601 15.613 1.00 12.14 O ATOM 196 CB VAL A 15 15.300 -14.757 16.260 1.00 45.11 C ATOM 197 CG1 VAL A 15 16.752 -14.509 16.640 1.00 64.13 C ATOM 198 CG2 VAL A 15 14.541 -13.445 16.140 1.00 53.51 C ATOM 0 H VAL A 15 15.585 -13.756 13.927 1.00 11.12 H new ATOM 0 HA VAL A 15 15.860 -16.427 15.015 1.00 71.23 H new ATOM 0 HB VAL A 15 14.838 -15.347 17.051 1.00 45.11 H new ATOM 0 HG11 VAL A 15 16.793 -13.946 17.572 1.00 64.13 H new ATOM 0 HG12 VAL A 15 17.262 -15.463 16.770 1.00 64.13 H new ATOM 0 HG13 VAL A 15 17.243 -13.940 15.851 1.00 64.13 H new ATOM 0 HG21 VAL A 15 14.612 -12.896 17.079 1.00 53.51 H new ATOM 0 HG22 VAL A 15 14.972 -12.847 15.337 1.00 53.51 H new ATOM 0 HG23 VAL A 15 13.494 -13.650 15.918 1.00 53.51 H new ATOM 208 N GLU A 16 13.238 -15.712 13.547 1.00 11.14 N ATOM 209 CA GLU A 16 11.868 -16.088 13.217 1.00 43.51 C ATOM 210 C GLU A 16 11.731 -16.389 11.727 1.00 23.43 C ATOM 211 O GLU A 16 12.253 -15.659 10.884 1.00 55.24 O ATOM 212 CB GLU A 16 10.900 -14.971 13.613 1.00 31.13 C ATOM 213 CG GLU A 16 11.199 -13.640 12.944 1.00 32.03 C ATOM 214 CD GLU A 16 10.715 -12.456 13.759 1.00 73.04 C ATOM 215 OE1 GLU A 16 11.426 -12.056 14.704 1.00 65.21 O ATOM 216 OE2 GLU A 16 9.625 -11.930 13.451 1.00 10.34 O ATOM 0 H GLU A 16 13.731 -15.218 12.803 1.00 11.14 H new ATOM 0 HA GLU A 16 11.621 -16.990 13.777 1.00 43.51 H new ATOM 0 HB2 GLU A 16 9.884 -15.275 13.360 1.00 31.13 H new ATOM 0 HB3 GLU A 16 10.933 -14.840 14.695 1.00 31.13 H new ATOM 0 HG2 GLU A 16 12.274 -13.551 12.784 1.00 32.03 H new ATOM 0 HG3 GLU A 16 10.727 -13.617 11.962 1.00 32.03 H new ATOM 223 N LEU A 17 11.027 -17.471 11.411 1.00 4.33 N ATOM 224 CA LEU A 17 10.821 -17.871 10.024 1.00 64.13 C ATOM 225 C LEU A 17 9.742 -17.018 9.365 1.00 33.14 C ATOM 226 O LEU A 17 9.740 -16.831 8.148 1.00 75.00 O ATOM 227 CB LEU A 17 10.435 -19.349 9.951 1.00 73.32 C ATOM 228 CG LEU A 17 11.590 -20.338 9.788 1.00 13.01 C ATOM 229 CD1 LEU A 17 12.445 -20.372 11.045 1.00 14.43 C ATOM 230 CD2 LEU A 17 11.061 -21.727 9.463 1.00 34.43 C ATOM 0 H LEU A 17 10.590 -18.086 12.097 1.00 4.33 H new ATOM 0 HA LEU A 17 11.756 -17.719 9.485 1.00 64.13 H new ATOM 0 HB2 LEU A 17 9.888 -19.606 10.858 1.00 73.32 H new ATOM 0 HB3 LEU A 17 9.748 -19.483 9.116 1.00 73.32 H new ATOM 0 HG LEU A 17 12.213 -20.005 8.958 1.00 13.01 H new ATOM 0 HD11 LEU A 17 13.262 -21.081 10.910 1.00 14.43 H new ATOM 0 HD12 LEU A 17 12.854 -19.379 11.234 1.00 14.43 H new ATOM 0 HD13 LEU A 17 11.833 -20.680 11.893 1.00 14.43 H new ATOM 0 HD21 LEU A 17 11.897 -22.418 9.350 1.00 34.43 H new ATOM 0 HD22 LEU A 17 10.414 -22.068 10.271 1.00 34.43 H new ATOM 0 HD23 LEU A 17 10.492 -21.691 8.534 1.00 34.43 H new ATOM 242 N LEU A 18 8.826 -16.501 10.178 1.00 64.43 N ATOM 243 CA LEU A 18 7.742 -15.665 9.675 1.00 73.41 C ATOM 244 C LEU A 18 8.289 -14.474 8.896 1.00 51.15 C ATOM 245 O LEU A 18 7.812 -14.161 7.806 1.00 53.42 O ATOM 246 CB LEU A 18 6.870 -15.175 10.833 1.00 64.33 C ATOM 247 CG LEU A 18 6.300 -16.259 11.749 1.00 4.41 C ATOM 248 CD1 LEU A 18 6.036 -15.698 13.138 1.00 74.02 C ATOM 249 CD2 LEU A 18 5.027 -16.843 11.156 1.00 14.10 C ATOM 0 H LEU A 18 8.813 -16.646 11.188 1.00 64.43 H new ATOM 0 HA LEU A 18 7.134 -16.268 9.000 1.00 73.41 H new ATOM 0 HB2 LEU A 18 7.459 -14.488 11.440 1.00 64.33 H new ATOM 0 HB3 LEU A 18 6.039 -14.603 10.419 1.00 64.33 H new ATOM 0 HG LEU A 18 7.035 -17.059 11.836 1.00 4.41 H new ATOM 0 HD11 LEU A 18 5.631 -16.483 13.776 1.00 74.02 H new ATOM 0 HD12 LEU A 18 6.969 -15.329 13.565 1.00 74.02 H new ATOM 0 HD13 LEU A 18 5.319 -14.880 13.070 1.00 74.02 H new ATOM 0 HD21 LEU A 18 4.636 -17.613 11.821 1.00 14.10 H new ATOM 0 HD22 LEU A 18 4.285 -16.053 11.038 1.00 14.10 H new ATOM 0 HD23 LEU A 18 5.247 -17.282 10.183 1.00 14.10 H new HETATM 261 N DSG A 19 9.295 -13.815 9.461 1.00 12.24 N HETATM 262 CA DSG A 19 9.909 -12.659 8.818 1.00 23.11 C HETATM 263 C DSG A 19 10.546 -13.051 7.488 1.00 20.43 C HETATM 264 O DSG A 19 10.465 -12.312 6.507 1.00 42.15 O HETATM 265 CB DSG A 19 8.868 -11.561 8.593 1.00 1.25 C HETATM 266 CG DSG A 19 8.098 -11.227 9.857 1.00 43.33 C HETATM 267 OD1 DSG A 19 8.600 -10.526 10.735 1.00 11.54 O HETATM 268 ND2 DSG A 19 6.873 -11.729 9.953 1.00 54.34 N HETATM 0 HD22 DSG A 19 6.307 -11.539 10.780 1.00 54.34 H new HETATM 0 HD21 DSG A 19 6.498 -12.305 9.200 1.00 54.34 H new HETATM 0 HB3 DSG A 19 9.365 -10.663 8.225 1.00 1.25 H new HETATM 0 HB2 DSG A 19 8.170 -11.879 7.819 1.00 1.25 H new ATOM 274 N LEU A 20 11.179 -14.219 7.464 1.00 45.23 N ATOM 275 CA LEU A 20 11.831 -14.710 6.255 1.00 62.24 C ATOM 276 C LEU A 20 10.844 -14.780 5.094 1.00 41.01 C ATOM 277 O LEU A 20 11.236 -14.725 3.928 1.00 74.50 O ATOM 278 CB LEU A 20 12.440 -16.091 6.505 1.00 30.10 C ATOM 279 CG LEU A 20 13.930 -16.115 6.849 1.00 34.54 C ATOM 280 CD1 LEU A 20 14.129 -16.113 8.357 1.00 10.41 C ATOM 281 CD2 LEU A 20 14.602 -17.328 6.223 1.00 70.30 C ATOM 0 H LEU A 20 11.255 -14.843 8.267 1.00 45.23 H new ATOM 0 HA LEU A 20 12.625 -14.012 5.991 1.00 62.24 H new ATOM 0 HB2 LEU A 20 11.892 -16.566 7.319 1.00 30.10 H new ATOM 0 HB3 LEU A 20 12.283 -16.702 5.616 1.00 30.10 H new ATOM 0 HG LEU A 20 14.393 -15.217 6.440 1.00 34.54 H new ATOM 0 HD11 LEU A 20 15.195 -16.130 8.583 1.00 10.41 H new ATOM 0 HD12 LEU A 20 13.682 -15.214 8.782 1.00 10.41 H new ATOM 0 HD13 LEU A 20 13.652 -16.993 8.788 1.00 10.41 H new ATOM 0 HD21 LEU A 20 15.662 -17.329 6.478 1.00 70.30 H new ATOM 0 HD22 LEU A 20 14.137 -18.238 6.602 1.00 70.30 H new ATOM 0 HD23 LEU A 20 14.490 -17.287 5.140 1.00 70.30 H new ATOM 293 N VAL A 21 9.561 -14.899 5.421 1.00 2.10 N ATOM 294 CA VAL A 21 8.517 -14.972 4.406 1.00 20.51 C ATOM 295 C VAL A 21 8.479 -13.703 3.563 1.00 3.43 C ATOM 296 O VAL A 21 8.133 -13.738 2.382 1.00 42.50 O ATOM 297 CB VAL A 21 7.132 -15.195 5.041 1.00 33.32 C ATOM 298 CG1 VAL A 21 6.058 -15.277 3.967 1.00 63.34 C ATOM 299 CG2 VAL A 21 7.135 -16.451 5.900 1.00 64.24 C ATOM 0 H VAL A 21 9.220 -14.947 6.381 1.00 2.10 H new ATOM 0 HA VAL A 21 8.757 -15.822 3.767 1.00 20.51 H new ATOM 0 HB VAL A 21 6.906 -14.344 5.683 1.00 33.32 H new ATOM 0 HG11 VAL A 21 5.086 -15.435 4.435 1.00 63.34 H new ATOM 0 HG12 VAL A 21 6.040 -14.347 3.399 1.00 63.34 H new ATOM 0 HG13 VAL A 21 6.277 -16.108 3.296 1.00 63.34 H new ATOM 0 HG21 VAL A 21 6.148 -16.593 6.341 1.00 64.24 H new ATOM 0 HG22 VAL A 21 7.384 -17.314 5.282 1.00 64.24 H new ATOM 0 HG23 VAL A 21 7.875 -16.347 6.693 1.00 64.24 H new HETATM 309 N 2TL A 22 8.838 -12.580 4.178 1.00 4.12 N HETATM 310 CA 2TL A 22 8.847 -11.298 3.485 1.00 64.02 C HETATM 311 CB 2TL A 22 7.450 -10.942 2.944 1.00 71.13 C HETATM 312 OG1 2TL A 22 7.475 -9.592 2.466 1.00 70.40 O HETATM 313 CG2 2TL A 22 6.401 -11.050 4.041 1.00 63.14 C HETATM 314 C 2TL A 22 9.841 -11.305 2.329 1.00 72.44 C HETATM 315 O 2TL A 22 9.701 -10.543 1.373 1.00 75.34 O HETATM 0 HG23 2TL A 22 6.379 -12.070 4.424 1.00 63.14 H new HETATM 0 HG22 2TL A 22 6.649 -10.363 4.850 1.00 63.14 H new HETATM 0 HG21 2TL A 22 5.422 -10.794 3.635 1.00 63.14 H new HETATM 0 HG1 2TL A 22 8.289 -9.446 1.939 1.00 70.40 H new HETATM 0 HB 2TL A 22 7.195 -11.636 2.143 1.00 71.13 H new ATOM 322 N ALA A 23 10.845 -12.171 2.423 1.00 41.32 N ATOM 323 CA ALA A 23 11.861 -12.278 1.383 1.00 3.34 C ATOM 324 C ALA A 23 11.225 -12.466 0.011 1.00 52.35 C ATOM 325 O ALA A 23 11.791 -12.066 -1.006 1.00 71.35 O ATOM 326 CB ALA A 23 12.810 -13.427 1.689 1.00 21.23 C ATOM 0 H ALA A 23 10.976 -12.808 3.208 1.00 41.32 H new ATOM 0 HA ALA A 23 12.428 -11.347 1.367 1.00 3.34 H new ATOM 0 HB1 ALA A 23 13.563 -13.495 0.904 1.00 21.23 H new ATOM 0 HB2 ALA A 23 13.299 -13.250 2.647 1.00 21.23 H new ATOM 0 HB3 ALA A 23 12.249 -14.360 1.735 1.00 21.23 H new ATOM 332 N ALA A 24 10.045 -13.077 -0.011 1.00 12.12 N ATOM 333 CA ALA A 24 9.331 -13.317 -1.259 1.00 1.51 C ATOM 334 C ALA A 24 9.165 -12.025 -2.053 1.00 64.41 C ATOM 335 O ALA A 24 9.109 -12.043 -3.283 1.00 60.13 O ATOM 336 CB ALA A 24 7.974 -13.944 -0.979 1.00 14.15 C ATOM 0 H ALA A 24 9.563 -13.415 0.822 1.00 12.12 H new ATOM 0 HA ALA A 24 9.921 -14.009 -1.859 1.00 1.51 H new ATOM 0 HB1 ALA A 24 7.452 -14.117 -1.920 1.00 14.15 H new ATOM 0 HB2 ALA A 24 8.112 -14.893 -0.460 1.00 14.15 H new ATOM 0 HB3 ALA A 24 7.384 -13.272 -0.356 1.00 14.15 H new HETATM 342 N 2TL A 25 9.087 -10.905 -1.342 1.00 51.54 N HETATM 343 CA 2TL A 25 8.928 -9.604 -1.981 1.00 31.21 C HETATM 344 CB 2TL A 25 7.673 -9.566 -2.873 1.00 60.23 C HETATM 345 OG1 2TL A 25 7.442 -8.213 -3.279 1.00 14.50 O HETATM 346 CG2 2TL A 25 6.452 -10.061 -2.112 1.00 64.01 C HETATM 347 C 2TL A 25 10.148 -9.253 -2.824 1.00 42.12 C HETATM 348 O 2TL A 25 10.035 -8.579 -3.847 1.00 73.24 O HETATM 0 HG23 2TL A 25 6.619 -11.087 -1.785 1.00 64.01 H new HETATM 0 HG22 2TL A 25 6.283 -9.426 -1.242 1.00 64.01 H new HETATM 0 HG21 2TL A 25 5.578 -10.025 -2.763 1.00 64.01 H new HETATM 0 HG1 2TL A 25 8.233 -7.873 -3.747 1.00 14.50 H new HETATM 0 HB 2TL A 25 7.835 -10.212 -3.736 1.00 60.23 H new ATOM 355 N GLY A 26 11.317 -9.714 -2.387 1.00 55.44 N ATOM 356 CA GLY A 26 12.542 -9.437 -3.114 1.00 53.33 C ATOM 357 C GLY A 26 12.496 -9.944 -4.542 1.00 23.42 C ATOM 358 O GLY A 26 13.260 -9.491 -5.394 1.00 13.54 O ATOM 0 H GLY A 26 11.437 -10.274 -1.543 1.00 55.44 H new ATOM 0 HA2 GLY A 26 12.723 -8.362 -3.119 1.00 53.33 H new ATOM 0 HA3 GLY A 26 13.382 -9.899 -2.595 1.00 53.33 H new ATOM 362 N ALA A 27 11.600 -10.890 -4.804 1.00 30.04 N ATOM 363 CA ALA A 27 11.458 -11.460 -6.138 1.00 0.42 C ATOM 364 C ALA A 27 11.162 -10.376 -7.169 1.00 15.23 C ATOM 365 O ALA A 27 11.447 -10.539 -8.355 1.00 21.21 O ATOM 366 CB ALA A 27 10.361 -12.514 -6.148 1.00 23.25 C ATOM 0 H ALA A 27 10.961 -11.278 -4.110 1.00 30.04 H new ATOM 0 HA ALA A 27 12.403 -11.933 -6.407 1.00 0.42 H new ATOM 0 HB1 ALA A 27 10.266 -12.931 -7.151 1.00 23.25 H new ATOM 0 HB2 ALA A 27 10.614 -13.309 -5.447 1.00 23.25 H new ATOM 0 HB3 ALA A 27 9.416 -12.058 -5.854 1.00 23.25 H new HETATM 372 N DSN A 28 10.587 -9.269 -6.709 1.00 35.34 N HETATM 373 CA DSN A 28 10.254 -8.157 -7.591 1.00 10.00 C HETATM 374 C DSN A 28 11.514 -7.559 -8.210 1.00 11.25 C HETATM 375 O DSN A 28 11.484 -7.029 -9.321 1.00 73.51 O HETATM 376 CB DSN A 28 9.301 -8.621 -8.694 1.00 42.14 C HETATM 377 OG DSN A 28 8.445 -7.569 -9.105 1.00 4.31 O HETATM 0 HG DSN A 28 8.454 -6.858 -8.431 1.00 4.31 H new HETATM 0 HB3 DSN A 28 9.876 -8.981 -9.548 1.00 42.14 H new HETATM 0 HB2 DSN A 28 8.705 -9.460 -8.335 1.00 42.14 H new ATOM 382 N THR A 29 12.622 -7.647 -7.481 1.00 5.10 N ATOM 383 CA THR A 29 13.893 -7.114 -7.956 1.00 23.33 C ATOM 384 C THR A 29 14.569 -8.082 -8.921 1.00 54.30 C ATOM 385 O THR A 29 15.101 -7.674 -9.953 1.00 14.51 O ATOM 386 CB THR A 29 14.852 -6.821 -6.786 1.00 32.40 C ATOM 387 OG1 THR A 29 15.276 -8.048 -6.182 1.00 23.15 O ATOM 388 CG2 THR A 29 14.179 -5.942 -5.743 1.00 23.14 C ATOM 0 H THR A 29 12.665 -8.082 -6.560 1.00 5.10 H new ATOM 0 HA THR A 29 13.670 -6.182 -8.476 1.00 23.33 H new ATOM 0 HB THR A 29 15.720 -6.291 -7.179 1.00 32.40 H new ATOM 0 HG1 THR A 29 14.493 -8.603 -5.985 1.00 23.15 H new ATOM 0 HG21 THR A 29 14.875 -5.748 -4.927 1.00 23.14 H new ATOM 0 HG22 THR A 29 13.883 -4.997 -6.199 1.00 23.14 H new ATOM 0 HG23 THR A 29 13.296 -6.449 -5.354 1.00 23.14 H new ATOM 396 N ALA A 30 14.543 -9.366 -8.579 1.00 51.23 N ATOM 397 CA ALA A 30 15.151 -10.392 -9.418 1.00 15.32 C ATOM 398 C ALA A 30 14.208 -10.812 -10.540 1.00 61.34 C ATOM 399 O ALA A 30 14.395 -10.431 -11.696 1.00 32.21 O ATOM 400 CB ALA A 30 15.543 -11.597 -8.576 1.00 50.11 C ATOM 0 H ALA A 30 14.108 -9.720 -7.727 1.00 51.23 H new ATOM 0 HA ALA A 30 16.049 -9.972 -9.872 1.00 15.32 H new ATOM 0 HB1 ALA A 30 15.996 -12.355 -9.215 1.00 50.11 H new ATOM 0 HB2 ALA A 30 16.259 -11.291 -7.813 1.00 50.11 H new ATOM 0 HB3 ALA A 30 14.656 -12.010 -8.096 1.00 50.11 H new ATOM 406 N SER A 31 13.196 -11.601 -10.193 1.00 10.30 N ATOM 407 CA SER A 31 12.227 -12.077 -11.173 1.00 13.11 C ATOM 408 C SER A 31 12.929 -12.741 -12.353 1.00 61.22 C ATOM 409 O SER A 31 12.282 -13.257 -13.263 1.00 32.12 O ATOM 410 CB SER A 31 11.359 -10.918 -11.668 1.00 33.44 C ATOM 411 OG SER A 31 10.179 -10.798 -10.892 1.00 52.21 O ATOM 0 H SER A 31 13.026 -11.924 -9.241 1.00 10.30 H new ATOM 0 HA SER A 31 11.591 -12.817 -10.688 1.00 13.11 H new ATOM 0 HB2 SER A 31 11.926 -9.988 -11.620 1.00 33.44 H new ATOM 0 HB3 SER A 31 11.096 -11.077 -12.714 1.00 33.44 H new ATOM 0 HG SER A 31 10.408 -10.842 -9.940 1.00 52.21 H new TER 417 SER A 31