USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.00994 USER MOD Single : A 22 2TL OG1 : rot 51:sc= 0.771 USER MOD Single : A 25 2TL OG1 : rot 50:sc= 0.814 USER MOD Single : A 28 DSN OG : rot -32:sc= 0.356 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -50:sc= 0.519 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.528 -0.823 0.016 1.00 21.32 N ATOM 2 CA ASP A 1 2.202 -0.435 -1.217 1.00 65.22 C ATOM 3 C ASP A 1 2.940 -1.622 -1.830 1.00 53.21 C ATOM 4 O ASP A 1 4.011 -2.007 -1.363 1.00 65.32 O ATOM 5 CB ASP A 1 3.183 0.707 -0.950 1.00 3.54 C ATOM 6 CG ASP A 1 2.481 2.031 -0.716 1.00 71.44 C ATOM 7 OD1 ASP A 1 1.730 2.470 -1.612 1.00 74.02 O ATOM 8 OD2 ASP A 1 2.682 2.626 0.362 1.00 11.53 O ATOM 0 H1 ASP A 1 1.033 0.000 0.415 1.00 21.32 H new ATOM 0 H2 ASP A 1 0.840 -1.576 -0.187 1.00 21.32 H new ATOM 0 H3 ASP A 1 2.230 -1.170 0.701 1.00 21.32 H new ATOM 0 HA ASP A 1 1.445 -0.096 -1.924 1.00 65.22 H new ATOM 0 HB2 ASP A 1 3.792 0.463 -0.079 1.00 3.54 H new ATOM 0 HB3 ASP A 1 3.862 0.804 -1.797 1.00 3.54 H new ATOM 13 N TRP A 2 2.358 -2.197 -2.876 1.00 52.43 N ATOM 14 CA TRP A 2 2.959 -3.341 -3.552 1.00 43.53 C ATOM 15 C TRP A 2 4.317 -2.973 -4.140 1.00 64.11 C ATOM 16 O TRP A 2 4.424 -2.064 -4.965 1.00 34.55 O ATOM 17 CB TRP A 2 2.033 -3.851 -4.657 1.00 71.21 C ATOM 18 CG TRP A 2 0.614 -4.028 -4.208 1.00 21.53 C ATOM 19 CD1 TRP A 2 0.089 -5.110 -3.560 1.00 54.02 C ATOM 20 CD2 TRP A 2 -0.460 -3.097 -4.374 1.00 73.05 C ATOM 21 NE1 TRP A 2 -1.248 -4.907 -3.314 1.00 50.14 N ATOM 22 CE2 TRP A 2 -1.609 -3.679 -3.803 1.00 62.22 C ATOM 23 CE3 TRP A 2 -0.564 -1.827 -4.949 1.00 23.24 C ATOM 24 CZ2 TRP A 2 -2.843 -3.034 -3.792 1.00 62.41 C ATOM 25 CZ3 TRP A 2 -1.789 -1.189 -4.937 1.00 11.31 C ATOM 26 CH2 TRP A 2 -2.915 -1.792 -4.361 1.00 72.13 C ATOM 0 H TRP A 2 1.471 -1.890 -3.275 1.00 52.43 H new ATOM 0 HA TRP A 2 3.104 -4.132 -2.816 1.00 43.53 H new ATOM 0 HB2 TRP A 2 2.058 -3.152 -5.493 1.00 71.21 H new ATOM 0 HB3 TRP A 2 2.411 -4.804 -5.027 1.00 71.21 H new ATOM 0 HD1 TRP A 2 0.643 -5.995 -3.282 1.00 54.02 H new ATOM 0 HE1 TRP A 2 -1.871 -5.564 -2.844 1.00 50.14 H new ATOM 0 HE3 TRP A 2 0.298 -1.353 -5.395 1.00 23.24 H new ATOM 0 HZ2 TRP A 2 -3.712 -3.498 -3.350 1.00 62.41 H new ATOM 0 HZ3 TRP A 2 -1.881 -0.208 -5.379 1.00 11.31 H new ATOM 0 HH2 TRP A 2 -3.858 -1.266 -4.366 1.00 72.13 H new ATOM 37 N THR A 3 5.355 -3.685 -3.711 1.00 43.15 N ATOM 38 CA THR A 3 6.707 -3.433 -4.195 1.00 12.32 C ATOM 39 C THR A 3 7.664 -4.532 -3.749 1.00 3.11 C ATOM 40 O THR A 3 7.697 -4.902 -2.575 1.00 23.11 O ATOM 41 CB THR A 3 7.236 -2.074 -3.699 1.00 4.01 C ATOM 42 OG1 THR A 3 6.453 -1.618 -2.591 1.00 11.25 O ATOM 43 CG2 THR A 3 7.199 -1.039 -4.813 1.00 72.12 C ATOM 0 H THR A 3 5.285 -4.441 -3.029 1.00 43.15 H new ATOM 0 HA THR A 3 6.656 -3.420 -5.284 1.00 12.32 H new ATOM 0 HB THR A 3 8.271 -2.206 -3.382 1.00 4.01 H new ATOM 0 HG1 THR A 3 6.797 -0.754 -2.281 1.00 11.25 H new ATOM 0 HG21 THR A 3 7.577 -0.088 -4.439 1.00 72.12 H new ATOM 0 HG22 THR A 3 7.820 -1.375 -5.643 1.00 72.12 H new ATOM 0 HG23 THR A 3 6.173 -0.911 -5.157 1.00 72.12 H new ATOM 51 N CYS A 4 8.443 -5.050 -4.692 1.00 61.44 N ATOM 52 CA CYS A 4 9.402 -6.108 -4.397 1.00 44.22 C ATOM 53 C CYS A 4 10.506 -5.599 -3.474 1.00 51.12 C ATOM 54 O CYS A 4 11.147 -6.378 -2.768 1.00 52.44 O ATOM 55 CB CYS A 4 10.014 -6.647 -5.692 1.00 54.41 C ATOM 56 SG CYS A 4 9.065 -8.002 -6.455 1.00 12.05 S ATOM 0 H CYS A 4 8.429 -4.754 -5.668 1.00 61.44 H new ATOM 0 HA CYS A 4 8.871 -6.914 -3.891 1.00 44.22 H new ATOM 0 HB2 CYS A 4 10.100 -5.830 -6.408 1.00 54.41 H new ATOM 0 HB3 CYS A 4 11.025 -6.997 -5.485 1.00 54.41 H new ATOM 61 N TRP A 5 10.721 -4.288 -3.485 1.00 72.43 N ATOM 62 CA TRP A 5 11.746 -3.675 -2.649 1.00 65.21 C ATOM 63 C TRP A 5 11.348 -3.720 -1.178 1.00 62.30 C ATOM 64 O TRP A 5 12.204 -3.778 -0.295 1.00 41.42 O ATOM 65 CB TRP A 5 11.987 -2.228 -3.081 1.00 5.22 C ATOM 66 CG TRP A 5 13.010 -2.095 -4.168 1.00 41.25 C ATOM 67 CD1 TRP A 5 14.347 -1.864 -4.013 1.00 21.45 C ATOM 68 CD2 TRP A 5 12.778 -2.182 -5.578 1.00 72.45 C ATOM 69 NE1 TRP A 5 14.960 -1.803 -5.241 1.00 20.41 N ATOM 70 CE2 TRP A 5 14.019 -1.996 -6.218 1.00 23.34 C ATOM 71 CE3 TRP A 5 11.643 -2.402 -6.363 1.00 74.03 C ATOM 72 CZ2 TRP A 5 14.154 -2.022 -7.603 1.00 61.21 C ATOM 73 CZ3 TRP A 5 11.778 -2.427 -7.738 1.00 61.23 C ATOM 74 CH2 TRP A 5 13.026 -2.239 -8.347 1.00 2.01 C ATOM 0 H TRP A 5 10.199 -3.630 -4.064 1.00 72.43 H new ATOM 0 HA TRP A 5 12.668 -4.242 -2.774 1.00 65.21 H new ATOM 0 HB2 TRP A 5 11.046 -1.797 -3.423 1.00 5.22 H new ATOM 0 HB3 TRP A 5 12.308 -1.647 -2.217 1.00 5.22 H new ATOM 0 HD1 TRP A 5 14.849 -1.746 -3.064 1.00 21.45 H new ATOM 0 HE1 TRP A 5 15.954 -1.640 -5.400 1.00 20.41 H new ATOM 0 HE3 TRP A 5 10.677 -2.550 -5.903 1.00 74.03 H new ATOM 0 HZ2 TRP A 5 15.115 -1.876 -8.074 1.00 61.21 H new ATOM 0 HZ3 TRP A 5 10.907 -2.594 -8.354 1.00 61.23 H new ATOM 0 HH2 TRP A 5 13.099 -2.266 -9.424 1.00 2.01 H new ATOM 85 N SER A 6 10.044 -3.694 -0.921 1.00 63.33 N ATOM 86 CA SER A 6 9.533 -3.729 0.444 1.00 2.40 C ATOM 87 C SER A 6 9.922 -5.031 1.137 1.00 71.10 C ATOM 88 O SER A 6 9.964 -5.106 2.365 1.00 4.04 O ATOM 89 CB SER A 6 8.011 -3.571 0.446 1.00 64.44 C ATOM 90 OG SER A 6 7.539 -3.195 1.728 1.00 72.45 O ATOM 0 H SER A 6 9.322 -3.649 -1.640 1.00 63.33 H new ATOM 0 HA SER A 6 9.978 -2.899 0.993 1.00 2.40 H new ATOM 0 HB2 SER A 6 7.719 -2.819 -0.287 1.00 64.44 H new ATOM 0 HB3 SER A 6 7.545 -4.509 0.144 1.00 64.44 H new ATOM 0 HG SER A 6 6.564 -3.099 1.702 1.00 72.45 H new ATOM 96 N CYS A 7 10.205 -6.056 0.340 1.00 30.12 N ATOM 97 CA CYS A 7 10.590 -7.357 0.874 1.00 11.12 C ATOM 98 C CYS A 7 11.972 -7.293 1.518 1.00 62.34 C ATOM 99 O CYS A 7 12.393 -8.226 2.204 1.00 45.34 O ATOM 100 CB CYS A 7 10.580 -8.410 -0.235 1.00 73.42 C ATOM 101 SG CYS A 7 8.919 -9.030 -0.657 1.00 24.44 S ATOM 0 H CYS A 7 10.175 -6.011 -0.679 1.00 30.12 H new ATOM 0 HA CYS A 7 9.865 -7.637 1.638 1.00 11.12 H new ATOM 0 HB2 CYS A 7 11.035 -7.985 -1.129 1.00 73.42 H new ATOM 0 HB3 CYS A 7 11.203 -9.250 0.071 1.00 73.42 H new ATOM 106 N LEU A 8 12.673 -6.188 1.292 1.00 43.23 N ATOM 107 CA LEU A 8 14.008 -6.001 1.849 1.00 24.23 C ATOM 108 C LEU A 8 13.973 -6.047 3.374 1.00 63.35 C ATOM 109 O LEU A 8 14.820 -6.679 4.006 1.00 40.22 O ATOM 110 CB LEU A 8 14.596 -4.669 1.381 1.00 3.24 C ATOM 111 CG LEU A 8 15.848 -4.191 2.119 1.00 35.22 C ATOM 112 CD1 LEU A 8 16.811 -3.517 1.155 1.00 40.10 C ATOM 113 CD2 LEU A 8 15.471 -3.244 3.249 1.00 23.35 C ATOM 0 H LEU A 8 12.339 -5.407 0.727 1.00 43.23 H new ATOM 0 HA LEU A 8 14.640 -6.815 1.493 1.00 24.23 H new ATOM 0 HB2 LEU A 8 14.833 -4.752 0.320 1.00 3.24 H new ATOM 0 HB3 LEU A 8 13.827 -3.902 1.476 1.00 3.24 H new ATOM 0 HG LEU A 8 16.347 -5.059 2.550 1.00 35.22 H new ATOM 0 HD11 LEU A 8 17.695 -3.184 1.698 1.00 40.10 H new ATOM 0 HD12 LEU A 8 17.106 -4.225 0.381 1.00 40.10 H new ATOM 0 HD13 LEU A 8 16.323 -2.658 0.694 1.00 40.10 H new ATOM 0 HD21 LEU A 8 16.374 -2.914 3.763 1.00 23.35 H new ATOM 0 HD22 LEU A 8 14.949 -2.379 2.840 1.00 23.35 H new ATOM 0 HD23 LEU A 8 14.820 -3.760 3.954 1.00 23.35 H new ATOM 125 N VAL A 9 12.986 -5.375 3.958 1.00 24.42 N ATOM 126 CA VAL A 9 12.838 -5.342 5.408 1.00 24.23 C ATOM 127 C VAL A 9 12.518 -6.727 5.960 1.00 44.11 C ATOM 128 O VAL A 9 12.693 -6.989 7.150 1.00 10.34 O ATOM 129 CB VAL A 9 11.730 -4.362 5.837 1.00 23.11 C ATOM 130 CG1 VAL A 9 10.369 -4.858 5.372 1.00 5.03 C ATOM 131 CG2 VAL A 9 11.748 -4.165 7.345 1.00 3.13 C ATOM 0 H VAL A 9 12.277 -4.846 3.449 1.00 24.42 H new ATOM 0 HA VAL A 9 13.790 -5.003 5.815 1.00 24.23 H new ATOM 0 HB VAL A 9 11.919 -3.398 5.365 1.00 23.11 H new ATOM 0 HG11 VAL A 9 9.599 -4.153 5.684 1.00 5.03 H new ATOM 0 HG12 VAL A 9 10.364 -4.943 4.285 1.00 5.03 H new ATOM 0 HG13 VAL A 9 10.167 -5.834 5.813 1.00 5.03 H new ATOM 0 HG21 VAL A 9 10.959 -3.470 7.631 1.00 3.13 H new ATOM 0 HG22 VAL A 9 11.584 -5.123 7.839 1.00 3.13 H new ATOM 0 HG23 VAL A 9 12.714 -3.761 7.648 1.00 3.13 H new ATOM 141 N CYS A 10 12.049 -7.612 5.087 1.00 41.34 N ATOM 142 CA CYS A 10 11.704 -8.971 5.485 1.00 40.02 C ATOM 143 C CYS A 10 12.951 -9.754 5.885 1.00 44.14 C ATOM 144 O CYS A 10 12.872 -10.728 6.633 1.00 41.15 O ATOM 145 CB CYS A 10 10.981 -9.691 4.345 1.00 55.42 C ATOM 146 SG CYS A 10 9.447 -10.532 4.852 1.00 74.41 S ATOM 0 H CYS A 10 11.899 -7.412 4.098 1.00 41.34 H new ATOM 0 HA CYS A 10 11.040 -8.912 6.348 1.00 40.02 H new ATOM 0 HB2 CYS A 10 10.745 -8.968 3.564 1.00 55.42 H new ATOM 0 HB3 CYS A 10 11.657 -10.425 3.906 1.00 55.42 H new ATOM 151 N ALA A 11 14.102 -9.320 5.381 1.00 62.23 N ATOM 152 CA ALA A 11 15.366 -9.978 5.687 1.00 63.23 C ATOM 153 C ALA A 11 15.765 -9.753 7.141 1.00 15.23 C ATOM 154 O ALA A 11 16.705 -10.371 7.640 1.00 15.22 O ATOM 155 CB ALA A 11 16.460 -9.479 4.755 1.00 43.15 C ATOM 0 H ALA A 11 14.185 -8.516 4.759 1.00 62.23 H new ATOM 0 HA ALA A 11 15.235 -11.049 5.535 1.00 63.23 H new ATOM 0 HB1 ALA A 11 17.398 -9.979 4.995 1.00 43.15 H new ATOM 0 HB2 ALA A 11 16.186 -9.697 3.723 1.00 43.15 H new ATOM 0 HB3 ALA A 11 16.580 -8.403 4.879 1.00 43.15 H new ATOM 161 N ALA A 12 15.044 -8.864 7.816 1.00 14.54 N ATOM 162 CA ALA A 12 15.321 -8.558 9.214 1.00 3.12 C ATOM 163 C ALA A 12 14.926 -9.720 10.119 1.00 4.12 C ATOM 164 O ALA A 12 15.223 -9.718 11.314 1.00 30.14 O ATOM 165 CB ALA A 12 14.592 -7.290 9.632 1.00 1.51 C ATOM 0 H ALA A 12 14.263 -8.343 7.417 1.00 14.54 H new ATOM 0 HA ALA A 12 16.394 -8.398 9.319 1.00 3.12 H new ATOM 0 HB1 ALA A 12 14.808 -7.074 10.678 1.00 1.51 H new ATOM 0 HB2 ALA A 12 14.926 -6.457 9.013 1.00 1.51 H new ATOM 0 HB3 ALA A 12 13.518 -7.429 9.505 1.00 1.51 H new ATOM 171 N CYS A 13 14.255 -10.711 9.543 1.00 61.24 N ATOM 172 CA CYS A 13 13.818 -11.880 10.297 1.00 50.32 C ATOM 173 C CYS A 13 14.995 -12.802 10.602 1.00 1.53 C ATOM 174 O CYS A 13 15.217 -13.793 9.908 1.00 74.42 O ATOM 175 CB CYS A 13 12.746 -12.644 9.517 1.00 22.23 C ATOM 176 SG CYS A 13 11.040 -12.258 10.025 1.00 11.12 S ATOM 0 H CYS A 13 14.002 -10.728 8.555 1.00 61.24 H new ATOM 0 HA CYS A 13 13.395 -11.536 11.241 1.00 50.32 H new ATOM 0 HB2 CYS A 13 12.857 -12.422 8.456 1.00 22.23 H new ATOM 0 HB3 CYS A 13 12.917 -13.714 9.638 1.00 22.23 H new ATOM 181 N SER A 14 15.746 -12.467 11.646 1.00 5.53 N ATOM 182 CA SER A 14 16.903 -13.262 12.042 1.00 10.52 C ATOM 183 C SER A 14 16.613 -14.044 13.319 1.00 32.14 C ATOM 184 O SER A 14 17.177 -15.114 13.547 1.00 33.51 O ATOM 185 CB SER A 14 18.122 -12.360 12.249 1.00 54.02 C ATOM 186 OG SER A 14 17.749 -11.124 12.834 1.00 75.35 O ATOM 0 H SER A 14 15.574 -11.651 12.233 1.00 5.53 H new ATOM 0 HA SER A 14 17.116 -13.971 11.242 1.00 10.52 H new ATOM 0 HB2 SER A 14 18.847 -12.864 12.888 1.00 54.02 H new ATOM 0 HB3 SER A 14 18.612 -12.180 11.292 1.00 54.02 H new ATOM 0 HG SER A 14 18.546 -10.567 12.957 1.00 75.35 H new ATOM 192 N VAL A 15 15.728 -13.502 14.150 1.00 4.53 N ATOM 193 CA VAL A 15 15.361 -14.148 15.405 1.00 42.15 C ATOM 194 C VAL A 15 14.252 -15.172 15.191 1.00 41.11 C ATOM 195 O VAL A 15 14.036 -16.050 16.025 1.00 22.03 O ATOM 196 CB VAL A 15 14.899 -13.118 16.452 1.00 21.05 C ATOM 197 CG1 VAL A 15 14.628 -13.798 17.786 1.00 51.30 C ATOM 198 CG2 VAL A 15 15.935 -12.015 16.608 1.00 62.12 C ATOM 0 H VAL A 15 15.252 -12.617 13.977 1.00 4.53 H new ATOM 0 HA VAL A 15 16.253 -14.654 15.774 1.00 42.15 H new ATOM 0 HB VAL A 15 13.970 -12.666 16.106 1.00 21.05 H new ATOM 0 HG11 VAL A 15 14.303 -13.055 18.514 1.00 51.30 H new ATOM 0 HG12 VAL A 15 13.848 -14.548 17.660 1.00 51.30 H new ATOM 0 HG13 VAL A 15 15.540 -14.279 18.141 1.00 51.30 H new ATOM 0 HG21 VAL A 15 15.592 -11.296 17.352 1.00 62.12 H new ATOM 0 HG22 VAL A 15 16.882 -12.448 16.932 1.00 62.12 H new ATOM 0 HG23 VAL A 15 16.075 -11.510 15.652 1.00 62.12 H new ATOM 208 N GLU A 16 13.552 -15.052 14.067 1.00 62.40 N ATOM 209 CA GLU A 16 12.465 -15.968 13.744 1.00 35.42 C ATOM 210 C GLU A 16 12.447 -16.288 12.252 1.00 23.32 C ATOM 211 O GLU A 16 12.624 -15.403 11.414 1.00 63.42 O ATOM 212 CB GLU A 16 11.121 -15.368 14.164 1.00 61.21 C ATOM 213 CG GLU A 16 10.837 -14.014 13.537 1.00 41.33 C ATOM 214 CD GLU A 16 9.610 -13.345 14.124 1.00 14.41 C ATOM 215 OE1 GLU A 16 9.131 -13.807 15.181 1.00 4.02 O ATOM 216 OE2 GLU A 16 9.127 -12.360 13.527 1.00 3.43 O ATOM 0 H GLU A 16 13.718 -14.330 13.366 1.00 62.40 H new ATOM 0 HA GLU A 16 12.630 -16.894 14.294 1.00 35.42 H new ATOM 0 HB2 GLU A 16 10.323 -16.059 13.892 1.00 61.21 H new ATOM 0 HB3 GLU A 16 11.100 -15.268 15.249 1.00 61.21 H new ATOM 0 HG2 GLU A 16 11.702 -13.365 13.676 1.00 41.33 H new ATOM 0 HG3 GLU A 16 10.700 -14.137 12.463 1.00 41.33 H new ATOM 223 N LEU A 17 12.233 -17.559 11.928 1.00 5.31 N ATOM 224 CA LEU A 17 12.193 -17.997 10.537 1.00 24.23 C ATOM 225 C LEU A 17 10.896 -17.559 9.866 1.00 72.44 C ATOM 226 O LEU A 17 10.794 -17.544 8.638 1.00 31.21 O ATOM 227 CB LEU A 17 12.335 -19.518 10.457 1.00 35.23 C ATOM 228 CG LEU A 17 12.913 -20.071 9.154 1.00 4.14 C ATOM 229 CD1 LEU A 17 14.369 -19.660 9.001 1.00 45.25 C ATOM 230 CD2 LEU A 17 12.778 -21.586 9.111 1.00 54.01 C ATOM 0 H LEU A 17 12.085 -18.304 12.609 1.00 5.31 H new ATOM 0 HA LEU A 17 13.027 -17.533 10.011 1.00 24.23 H new ATOM 0 HB2 LEU A 17 12.968 -19.847 11.281 1.00 35.23 H new ATOM 0 HB3 LEU A 17 11.352 -19.963 10.613 1.00 35.23 H new ATOM 0 HG LEU A 17 12.348 -19.652 8.321 1.00 4.14 H new ATOM 0 HD11 LEU A 17 14.764 -20.062 8.068 1.00 45.25 H new ATOM 0 HD12 LEU A 17 14.440 -18.572 8.986 1.00 45.25 H new ATOM 0 HD13 LEU A 17 14.947 -20.050 9.838 1.00 45.25 H new ATOM 0 HD21 LEU A 17 13.195 -21.962 8.177 1.00 54.01 H new ATOM 0 HD22 LEU A 17 13.318 -22.023 9.951 1.00 54.01 H new ATOM 0 HD23 LEU A 17 11.725 -21.859 9.175 1.00 54.01 H new ATOM 242 N LEU A 18 9.907 -17.202 10.677 1.00 11.14 N ATOM 243 CA LEU A 18 8.615 -16.761 10.162 1.00 44.11 C ATOM 244 C LEU A 18 8.776 -15.540 9.262 1.00 4.33 C ATOM 245 O LEU A 18 8.371 -15.554 8.101 1.00 33.40 O ATOM 246 CB LEU A 18 7.667 -16.436 11.317 1.00 0.03 C ATOM 247 CG LEU A 18 7.031 -17.635 12.022 1.00 64.25 C ATOM 248 CD1 LEU A 18 6.445 -17.218 13.361 1.00 21.34 C ATOM 249 CD2 LEU A 18 5.961 -18.265 11.142 1.00 42.33 C ATOM 0 H LEU A 18 9.975 -17.209 11.695 1.00 11.14 H new ATOM 0 HA LEU A 18 8.191 -17.572 9.570 1.00 44.11 H new ATOM 0 HB2 LEU A 18 8.215 -15.854 12.057 1.00 0.03 H new ATOM 0 HB3 LEU A 18 6.869 -15.798 10.937 1.00 0.03 H new ATOM 0 HG LEU A 18 7.807 -18.378 12.205 1.00 64.25 H new ATOM 0 HD11 LEU A 18 5.997 -18.084 13.848 1.00 21.34 H new ATOM 0 HD12 LEU A 18 7.235 -16.814 13.994 1.00 21.34 H new ATOM 0 HD13 LEU A 18 5.682 -16.456 13.203 1.00 21.34 H new ATOM 0 HD21 LEU A 18 5.519 -19.117 11.660 1.00 42.33 H new ATOM 0 HD22 LEU A 18 5.186 -17.529 10.928 1.00 42.33 H new ATOM 0 HD23 LEU A 18 6.410 -18.601 10.208 1.00 42.33 H new HETATM 261 N DSG A 19 9.373 -14.484 9.807 1.00 62.40 N HETATM 262 CA DSG A 19 9.591 -13.255 9.053 1.00 74.45 C HETATM 263 C DSG A 19 10.377 -13.533 7.775 1.00 25.13 C HETATM 264 O DSG A 19 10.281 -12.788 6.799 1.00 74.41 O HETATM 265 CB DSG A 19 8.252 -12.600 8.708 1.00 75.43 C HETATM 266 CG DSG A 19 7.309 -12.551 9.895 1.00 63.11 C HETATM 267 OD1 DSG A 19 6.826 -13.583 10.361 1.00 55.21 O HETATM 268 ND2 DSG A 19 7.045 -11.348 10.390 1.00 14.24 N HETATM 0 HD22 DSG A 19 6.418 -11.251 11.188 1.00 14.24 H new HETATM 0 HD21 DSG A 19 7.469 -10.520 9.972 1.00 14.24 H new HETATM 0 HB3 DSG A 19 8.429 -11.587 8.346 1.00 75.43 H new HETATM 0 HB2 DSG A 19 7.780 -13.151 7.895 1.00 75.43 H new ATOM 274 N LEU A 20 11.157 -14.609 7.789 1.00 12.34 N ATOM 275 CA LEU A 20 11.962 -14.986 6.632 1.00 13.45 C ATOM 276 C LEU A 20 11.086 -15.177 5.399 1.00 74.13 C ATOM 277 O LEU A 20 11.560 -15.080 4.267 1.00 74.54 O ATOM 278 CB LEU A 20 12.739 -16.270 6.924 1.00 24.12 C ATOM 279 CG LEU A 20 14.059 -16.441 6.171 1.00 24.15 C ATOM 280 CD1 LEU A 20 15.194 -15.759 6.921 1.00 35.41 C ATOM 281 CD2 LEU A 20 14.367 -17.917 5.962 1.00 11.34 C ATOM 0 H LEU A 20 11.249 -15.235 8.589 1.00 12.34 H new ATOM 0 HA LEU A 20 12.667 -14.179 6.432 1.00 13.45 H new ATOM 0 HB2 LEU A 20 12.946 -16.311 7.993 1.00 24.12 H new ATOM 0 HB3 LEU A 20 12.098 -17.120 6.691 1.00 24.12 H new ATOM 0 HG LEU A 20 13.961 -15.969 5.194 1.00 24.15 H new ATOM 0 HD11 LEU A 20 16.125 -15.891 6.370 1.00 35.41 H new ATOM 0 HD12 LEU A 20 14.978 -14.695 7.019 1.00 35.41 H new ATOM 0 HD13 LEU A 20 15.293 -16.202 7.912 1.00 35.41 H new ATOM 0 HD21 LEU A 20 15.310 -18.019 5.425 1.00 11.34 H new ATOM 0 HD22 LEU A 20 14.445 -18.413 6.929 1.00 11.34 H new ATOM 0 HD23 LEU A 20 13.567 -18.377 5.382 1.00 11.34 H new ATOM 293 N VAL A 21 9.804 -15.447 5.625 1.00 31.24 N ATOM 294 CA VAL A 21 8.860 -15.649 4.532 1.00 2.24 C ATOM 295 C VAL A 21 8.744 -14.398 3.669 1.00 51.21 C ATOM 296 O VAL A 21 8.410 -14.475 2.486 1.00 40.50 O ATOM 297 CB VAL A 21 7.463 -16.027 5.060 1.00 63.13 C ATOM 298 CG1 VAL A 21 6.820 -14.843 5.765 1.00 11.10 C ATOM 299 CG2 VAL A 21 6.582 -16.524 3.924 1.00 62.43 C ATOM 0 H VAL A 21 9.395 -15.531 6.556 1.00 31.24 H new ATOM 0 HA VAL A 21 9.246 -16.470 3.927 1.00 2.24 H new ATOM 0 HB VAL A 21 7.573 -16.834 5.784 1.00 63.13 H new ATOM 0 HG11 VAL A 21 5.834 -15.129 6.131 1.00 11.10 H new ATOM 0 HG12 VAL A 21 7.444 -14.537 6.605 1.00 11.10 H new ATOM 0 HG13 VAL A 21 6.720 -14.013 5.065 1.00 11.10 H new ATOM 0 HG21 VAL A 21 5.599 -16.787 4.314 1.00 62.43 H new ATOM 0 HG22 VAL A 21 6.477 -15.739 3.175 1.00 62.43 H new ATOM 0 HG23 VAL A 21 7.038 -17.403 3.468 1.00 62.43 H new HETATM 309 N 2TL A 22 9.022 -13.244 4.268 1.00 41.12 N HETATM 310 CA 2TL A 22 8.951 -11.975 3.554 1.00 75.52 C HETATM 311 CB 2TL A 22 7.551 -11.748 2.951 1.00 64.30 C HETATM 312 OG1 2TL A 22 7.478 -10.405 2.461 1.00 54.21 O HETATM 313 CG2 2TL A 22 6.471 -11.942 4.004 1.00 54.31 C HETATM 314 C 2TL A 22 9.988 -11.913 2.439 1.00 41.13 C HETATM 315 O 2TL A 22 9.799 -11.218 1.441 1.00 62.44 O HETATM 0 HG23 2TL A 22 6.524 -12.958 4.396 1.00 54.31 H new HETATM 0 HG22 2TL A 22 6.623 -11.231 4.816 1.00 54.31 H new HETATM 0 HG21 2TL A 22 5.491 -11.777 3.555 1.00 54.31 H new HETATM 0 HG1 2TL A 22 8.250 -10.224 1.885 1.00 54.21 H new HETATM 0 HB 2TL A 22 7.391 -12.467 2.147 1.00 64.30 H new ATOM 322 N ALA A 23 11.085 -12.643 2.616 1.00 53.54 N ATOM 323 CA ALA A 23 12.152 -12.671 1.623 1.00 12.40 C ATOM 324 C ALA A 23 11.604 -12.996 0.238 1.00 65.45 C ATOM 325 O ALA A 23 12.160 -12.572 -0.775 1.00 61.02 O ATOM 326 CB ALA A 23 13.218 -13.680 2.022 1.00 34.44 C ATOM 0 H ALA A 23 11.258 -13.222 3.437 1.00 53.54 H new ATOM 0 HA ALA A 23 12.604 -11.680 1.583 1.00 12.40 H new ATOM 0 HB1 ALA A 23 14.008 -13.690 1.271 1.00 34.44 H new ATOM 0 HB2 ALA A 23 13.639 -13.402 2.988 1.00 34.44 H new ATOM 0 HB3 ALA A 23 12.772 -14.672 2.093 1.00 34.44 H new ATOM 332 N ALA A 24 10.512 -13.753 0.201 1.00 44.14 N ATOM 333 CA ALA A 24 9.890 -14.134 -1.061 1.00 34.32 C ATOM 334 C ALA A 24 9.596 -12.910 -1.921 1.00 1.55 C ATOM 335 O ALA A 24 9.566 -12.992 -3.149 1.00 31.41 O ATOM 336 CB ALA A 24 8.612 -14.919 -0.803 1.00 13.25 C ATOM 0 H ALA A 24 10.040 -14.114 1.030 1.00 44.14 H new ATOM 0 HA ALA A 24 10.590 -14.768 -1.605 1.00 34.32 H new ATOM 0 HB1 ALA A 24 8.158 -15.197 -1.754 1.00 13.25 H new ATOM 0 HB2 ALA A 24 8.846 -15.820 -0.236 1.00 13.25 H new ATOM 0 HB3 ALA A 24 7.915 -14.303 -0.234 1.00 13.25 H new HETATM 342 N 2TL A 25 9.379 -11.772 -1.268 1.00 1.14 N HETATM 343 CA 2TL A 25 9.088 -10.530 -1.972 1.00 42.21 C HETATM 344 CB 2TL A 25 7.851 -10.675 -2.879 1.00 5.41 C HETATM 345 OG1 2TL A 25 7.507 -9.383 -3.392 1.00 3.20 O HETATM 346 CG2 2TL A 25 6.666 -11.218 -2.095 1.00 43.10 C HETATM 347 C 2TL A 25 10.276 -10.087 -2.819 1.00 11.32 C HETATM 348 O 2TL A 25 10.106 -9.475 -3.872 1.00 52.43 O HETATM 0 HG23 2TL A 25 6.918 -12.197 -1.686 1.00 43.10 H new HETATM 0 HG22 2TL A 25 6.425 -10.535 -1.280 1.00 43.10 H new HETATM 0 HG21 2TL A 25 5.804 -11.312 -2.756 1.00 43.10 H new HETATM 0 HG1 2TL A 25 8.307 -8.954 -3.762 1.00 3.20 H new HETATM 0 HB 2TL A 25 8.085 -11.368 -3.687 1.00 5.41 H new ATOM 355 N GLY A 26 11.480 -10.400 -2.350 1.00 44.25 N ATOM 356 CA GLY A 26 12.679 -10.025 -3.077 1.00 63.03 C ATOM 357 C GLY A 26 12.699 -10.578 -4.488 1.00 75.34 C ATOM 358 O GLY A 26 13.364 -10.032 -5.367 1.00 65.23 O ATOM 0 H GLY A 26 11.647 -10.906 -1.480 1.00 44.25 H new ATOM 0 HA2 GLY A 26 12.752 -8.938 -3.115 1.00 63.03 H new ATOM 0 HA3 GLY A 26 13.555 -10.384 -2.537 1.00 63.03 H new ATOM 362 N ALA A 27 11.967 -11.667 -4.706 1.00 2.44 N ATOM 363 CA ALA A 27 11.903 -12.294 -6.020 1.00 12.22 C ATOM 364 C ALA A 27 11.417 -11.307 -7.076 1.00 35.12 C ATOM 365 O ALA A 27 11.712 -11.456 -8.261 1.00 64.13 O ATOM 366 CB ALA A 27 10.996 -13.515 -5.978 1.00 12.30 C ATOM 0 H ALA A 27 11.410 -12.132 -3.989 1.00 2.44 H new ATOM 0 HA ALA A 27 12.909 -12.612 -6.294 1.00 12.22 H new ATOM 0 HB1 ALA A 27 10.957 -13.974 -6.966 1.00 12.30 H new ATOM 0 HB2 ALA A 27 11.388 -14.235 -5.259 1.00 12.30 H new ATOM 0 HB3 ALA A 27 9.992 -13.213 -5.679 1.00 12.30 H new HETATM 372 N DSN A 28 10.668 -10.300 -6.638 1.00 2.42 N HETATM 373 CA DSN A 28 10.143 -9.286 -7.546 1.00 22.44 C HETATM 374 C DSN A 28 11.278 -8.523 -8.222 1.00 13.30 C HETATM 375 O DSN A 28 11.287 -8.352 -9.442 1.00 1.45 O HETATM 376 CB DSN A 28 9.247 -9.934 -8.603 1.00 44.13 C HETATM 377 OG DSN A 28 8.585 -8.952 -9.381 1.00 44.24 O HETATM 0 HG DSN A 28 8.409 -8.161 -8.829 1.00 44.24 H new HETATM 0 HB3 DSN A 28 9.847 -10.572 -9.251 1.00 44.13 H new HETATM 0 HB2 DSN A 28 8.511 -10.575 -8.117 1.00 44.13 H new ATOM 382 N THR A 29 12.235 -8.065 -7.421 1.00 12.13 N ATOM 383 CA THR A 29 13.374 -7.319 -7.940 1.00 10.43 C ATOM 384 C THR A 29 14.439 -8.257 -8.495 1.00 61.01 C ATOM 385 O THR A 29 15.246 -7.866 -9.338 1.00 53.02 O ATOM 386 CB THR A 29 14.006 -6.430 -6.852 1.00 11.31 C ATOM 387 OG1 THR A 29 15.181 -5.790 -7.363 1.00 72.51 O ATOM 388 CG2 THR A 29 14.363 -7.251 -5.622 1.00 44.23 C ATOM 0 H THR A 29 12.244 -8.198 -6.410 1.00 12.13 H new ATOM 0 HA THR A 29 12.997 -6.686 -8.743 1.00 10.43 H new ATOM 0 HB THR A 29 13.277 -5.673 -6.564 1.00 11.31 H new ATOM 0 HG1 THR A 29 15.576 -5.226 -6.666 1.00 72.51 H new ATOM 0 HG21 THR A 29 14.808 -6.602 -4.868 1.00 44.23 H new ATOM 0 HG22 THR A 29 13.462 -7.712 -5.218 1.00 44.23 H new ATOM 0 HG23 THR A 29 15.076 -8.028 -5.898 1.00 44.23 H new ATOM 396 N ALA A 30 14.436 -9.497 -8.018 1.00 33.35 N ATOM 397 CA ALA A 30 15.400 -10.492 -8.469 1.00 24.31 C ATOM 398 C ALA A 30 14.994 -11.079 -9.817 1.00 2.14 C ATOM 399 O ALA A 30 15.835 -11.569 -10.570 1.00 23.11 O ATOM 400 CB ALA A 30 15.544 -11.597 -7.432 1.00 52.32 C ATOM 0 H ALA A 30 13.776 -9.837 -7.319 1.00 33.35 H new ATOM 0 HA ALA A 30 16.363 -9.997 -8.593 1.00 24.31 H new ATOM 0 HB1 ALA A 30 16.267 -12.333 -7.783 1.00 52.32 H new ATOM 0 HB2 ALA A 30 15.889 -11.170 -6.490 1.00 52.32 H new ATOM 0 HB3 ALA A 30 14.579 -12.081 -7.279 1.00 52.32 H new ATOM 406 N SER A 31 13.700 -11.026 -10.114 1.00 12.10 N ATOM 407 CA SER A 31 13.182 -11.556 -11.370 1.00 35.45 C ATOM 408 C SER A 31 13.313 -10.528 -12.489 1.00 62.41 C ATOM 409 O SER A 31 12.472 -10.460 -13.384 1.00 2.51 O ATOM 410 CB SER A 31 11.716 -11.967 -11.208 1.00 45.32 C ATOM 411 OG SER A 31 11.256 -12.672 -12.348 1.00 22.54 O ATOM 0 H SER A 31 12.991 -10.622 -9.502 1.00 12.10 H new ATOM 0 HA SER A 31 13.771 -12.434 -11.636 1.00 35.45 H new ATOM 0 HB2 SER A 31 11.606 -12.591 -10.321 1.00 45.32 H new ATOM 0 HB3 SER A 31 11.101 -11.080 -11.052 1.00 45.32 H new ATOM 0 HG SER A 31 11.484 -12.169 -13.158 1.00 22.54 H new TER 417 SER A 31