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+ -134:sc= 0.486 (180deg=-0.641) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.187 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 55:sc= 1.33 USER MOD Single : A 25 2TL OG1 : rot -31:sc= 0.402 USER MOD Single : A 28 DSN OG : rot 40:sc= 0.0179 USER MOD Single : A 29 THR OG1 : rot -52:sc= 1.06 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.608 -2.081 0.798 1.00 34.41 N ATOM 2 CA ASP A 1 1.755 -1.942 -0.646 1.00 4.00 C ATOM 3 C ASP A 1 2.741 -2.970 -1.193 1.00 50.21 C ATOM 4 O ASP A 1 3.888 -3.040 -0.752 1.00 42.23 O ATOM 5 CB ASP A 1 2.224 -0.529 -0.998 1.00 65.51 C ATOM 6 CG ASP A 1 1.620 0.524 -0.091 1.00 52.33 C ATOM 7 OD1 ASP A 1 2.072 0.640 1.067 1.00 44.44 O ATOM 8 OD2 ASP A 1 0.693 1.232 -0.539 1.00 45.32 O ATOM 0 H1 ASP A 1 0.599 -2.054 1.048 1.00 34.41 H new ATOM 0 H2 ASP A 1 2.016 -2.988 1.103 1.00 34.41 H new ATOM 0 H3 ASP A 1 2.104 -1.301 1.274 1.00 34.41 H new ATOM 0 HA ASP A 1 0.782 -2.119 -1.105 1.00 4.00 H new ATOM 0 HB2 ASP A 1 3.311 -0.483 -0.930 1.00 65.51 H new ATOM 0 HB3 ASP A 1 1.959 -0.309 -2.032 1.00 65.51 H new ATOM 13 N TRP A 2 2.285 -3.765 -2.154 1.00 24.30 N ATOM 14 CA TRP A 2 3.127 -4.791 -2.760 1.00 41.44 C ATOM 15 C TRP A 2 4.333 -4.165 -3.453 1.00 71.30 C ATOM 16 O TRP A 2 4.195 -3.220 -4.230 1.00 73.01 O ATOM 17 CB TRP A 2 2.319 -5.616 -3.763 1.00 12.12 C ATOM 18 CG TRP A 2 1.166 -6.344 -3.140 1.00 63.31 C ATOM 19 CD1 TRP A 2 1.230 -7.297 -2.164 1.00 2.25 C ATOM 20 CD2 TRP A 2 -0.221 -6.180 -3.453 1.00 71.33 C ATOM 21 NE1 TRP A 2 -0.034 -7.735 -1.851 1.00 11.12 N ATOM 22 CE2 TRP A 2 -0.942 -7.065 -2.627 1.00 40.14 C ATOM 23 CE3 TRP A 2 -0.925 -5.371 -4.349 1.00 63.13 C ATOM 24 CZ2 TRP A 2 -2.330 -7.162 -2.674 1.00 11.32 C ATOM 25 CZ3 TRP A 2 -2.302 -5.469 -4.394 1.00 54.44 C ATOM 26 CH2 TRP A 2 -2.993 -6.358 -3.560 1.00 54.35 C ATOM 0 H TRP A 2 1.338 -3.719 -2.530 1.00 24.30 H new ATOM 0 HA TRP A 2 3.486 -5.447 -1.967 1.00 41.44 H new ATOM 0 HB2 TRP A 2 1.943 -4.957 -4.546 1.00 12.12 H new ATOM 0 HB3 TRP A 2 2.979 -6.338 -4.244 1.00 12.12 H new ATOM 0 HD1 TRP A 2 2.140 -7.654 -1.706 1.00 2.25 H new ATOM 0 HE1 TRP A 2 -0.260 -8.444 -1.154 1.00 11.12 H new ATOM 0 HE3 TRP A 2 -0.402 -4.681 -4.995 1.00 63.13 H new ATOM 0 HZ2 TRP A 2 -2.864 -7.848 -2.033 1.00 11.32 H new ATOM 0 HZ3 TRP A 2 -2.856 -4.850 -5.084 1.00 54.44 H new ATOM 0 HH2 TRP A 2 -4.070 -6.409 -3.618 1.00 54.35 H new ATOM 37 N THR A 3 5.517 -4.699 -3.167 1.00 53.32 N ATOM 38 CA THR A 3 6.747 -4.192 -3.762 1.00 71.02 C ATOM 39 C THR A 3 7.932 -5.088 -3.421 1.00 62.02 C ATOM 40 O THR A 3 8.072 -5.545 -2.286 1.00 73.34 O ATOM 41 CB THR A 3 7.050 -2.757 -3.290 1.00 71.42 C ATOM 42 OG1 THR A 3 6.254 -2.441 -2.142 1.00 63.04 O ATOM 43 CG2 THR A 3 6.772 -1.753 -4.398 1.00 63.15 C ATOM 0 H THR A 3 5.649 -5.482 -2.527 1.00 53.32 H new ATOM 0 HA THR A 3 6.597 -4.187 -4.842 1.00 71.02 H new ATOM 0 HB THR A 3 8.106 -2.700 -3.026 1.00 71.42 H new ATOM 0 HG1 THR A 3 6.453 -1.528 -1.847 1.00 63.04 H new ATOM 0 HG21 THR A 3 6.993 -0.747 -4.041 1.00 63.15 H new ATOM 0 HG22 THR A 3 7.400 -1.979 -5.260 1.00 63.15 H new ATOM 0 HG23 THR A 3 5.723 -1.813 -4.688 1.00 63.15 H new ATOM 51 N CYS A 4 8.785 -5.335 -4.410 1.00 32.10 N ATOM 52 CA CYS A 4 9.959 -6.177 -4.215 1.00 43.53 C ATOM 53 C CYS A 4 10.958 -5.507 -3.276 1.00 24.00 C ATOM 54 O CYS A 4 11.764 -6.177 -2.631 1.00 22.44 O ATOM 55 CB CYS A 4 10.627 -6.475 -5.559 1.00 61.10 C ATOM 56 SG CYS A 4 9.665 -7.585 -6.637 1.00 40.51 S ATOM 0 H CYS A 4 8.685 -4.964 -5.355 1.00 32.10 H new ATOM 0 HA CYS A 4 9.633 -7.114 -3.763 1.00 43.53 H new ATOM 0 HB2 CYS A 4 10.799 -5.535 -6.084 1.00 61.10 H new ATOM 0 HB3 CYS A 4 11.605 -6.921 -5.376 1.00 61.10 H new ATOM 61 N TRP A 5 10.899 -4.182 -3.205 1.00 73.22 N ATOM 62 CA TRP A 5 11.798 -3.422 -2.345 1.00 11.32 C ATOM 63 C TRP A 5 11.430 -3.603 -0.876 1.00 75.45 C ATOM 64 O TRP A 5 12.303 -3.741 -0.020 1.00 41.22 O ATOM 65 CB TRP A 5 11.757 -1.938 -2.714 1.00 13.01 C ATOM 66 CG TRP A 5 12.680 -1.580 -3.839 1.00 53.12 C ATOM 67 CD1 TRP A 5 13.930 -1.042 -3.734 1.00 3.44 C ATOM 68 CD2 TRP A 5 12.423 -1.733 -5.239 1.00 65.04 C ATOM 69 NE1 TRP A 5 14.467 -0.851 -4.984 1.00 40.31 N ATOM 70 CE2 TRP A 5 13.563 -1.268 -5.925 1.00 11.23 C ATOM 71 CE3 TRP A 5 11.344 -2.220 -5.981 1.00 14.30 C ATOM 72 CZ2 TRP A 5 13.650 -1.275 -7.314 1.00 51.23 C ATOM 73 CZ3 TRP A 5 11.431 -2.226 -7.360 1.00 44.30 C ATOM 74 CH2 TRP A 5 12.578 -1.757 -8.015 1.00 52.42 C ATOM 0 H TRP A 5 10.238 -3.612 -3.733 1.00 73.22 H new ATOM 0 HA TRP A 5 12.809 -3.799 -2.496 1.00 11.32 H new ATOM 0 HB2 TRP A 5 10.738 -1.668 -2.990 1.00 13.01 H new ATOM 0 HB3 TRP A 5 12.018 -1.346 -1.837 1.00 13.01 H new ATOM 0 HD1 TRP A 5 14.424 -0.802 -2.804 1.00 3.44 H new ATOM 0 HE1 TRP A 5 15.389 -0.462 -5.180 1.00 40.31 H new ATOM 0 HE3 TRP A 5 10.457 -2.586 -5.485 1.00 14.30 H new ATOM 0 HZ2 TRP A 5 14.532 -0.913 -7.821 1.00 51.23 H new ATOM 0 HZ3 TRP A 5 10.601 -2.598 -7.943 1.00 44.30 H new ATOM 0 HH2 TRP A 5 12.617 -1.776 -9.094 1.00 52.42 H new ATOM 85 N SER A 6 10.131 -3.603 -0.592 1.00 61.31 N ATOM 86 CA SER A 6 9.648 -3.765 0.774 1.00 12.32 C ATOM 87 C SER A 6 10.022 -5.138 1.324 1.00 10.22 C ATOM 88 O SER A 6 10.085 -5.337 2.538 1.00 65.44 O ATOM 89 CB SER A 6 8.130 -3.578 0.826 1.00 22.13 C ATOM 90 OG SER A 6 7.577 -4.213 1.966 1.00 22.11 O ATOM 0 H SER A 6 9.395 -3.493 -1.290 1.00 61.31 H new ATOM 0 HA SER A 6 10.122 -3.004 1.393 1.00 12.32 H new ATOM 0 HB2 SER A 6 7.892 -2.515 0.847 1.00 22.13 H new ATOM 0 HB3 SER A 6 7.679 -3.988 -0.077 1.00 22.13 H new ATOM 0 HG SER A 6 6.606 -4.078 1.977 1.00 22.11 H new ATOM 96 N CYS A 7 10.269 -6.082 0.422 1.00 11.04 N ATOM 97 CA CYS A 7 10.636 -7.437 0.815 1.00 64.25 C ATOM 98 C CYS A 7 12.008 -7.457 1.484 1.00 53.23 C ATOM 99 O CYS A 7 12.394 -8.448 2.104 1.00 61.51 O ATOM 100 CB CYS A 7 10.639 -8.361 -0.405 1.00 52.54 C ATOM 101 SG CYS A 7 8.979 -8.740 -1.054 1.00 23.54 S ATOM 0 H CYS A 7 10.222 -5.933 -0.586 1.00 11.04 H new ATOM 0 HA CYS A 7 9.896 -7.793 1.532 1.00 64.25 H new ATOM 0 HB2 CYS A 7 11.230 -7.899 -1.196 1.00 52.54 H new ATOM 0 HB3 CYS A 7 11.136 -9.294 -0.140 1.00 52.54 H new ATOM 106 N LEU A 8 12.739 -6.355 1.354 1.00 33.31 N ATOM 107 CA LEU A 8 14.067 -6.245 1.946 1.00 4.33 C ATOM 108 C LEU A 8 13.992 -6.305 3.469 1.00 52.45 C ATOM 109 O LEU A 8 14.895 -6.822 4.126 1.00 42.23 O ATOM 110 CB LEU A 8 14.735 -4.940 1.508 1.00 24.14 C ATOM 111 CG LEU A 8 15.897 -4.456 2.377 1.00 62.50 C ATOM 112 CD1 LEU A 8 17.019 -3.906 1.510 1.00 52.10 C ATOM 113 CD2 LEU A 8 15.421 -3.404 3.367 1.00 34.14 C ATOM 0 H LEU A 8 12.434 -5.526 0.844 1.00 33.31 H new ATOM 0 HA LEU A 8 14.664 -7.087 1.597 1.00 4.33 H new ATOM 0 HB2 LEU A 8 15.098 -5.066 0.488 1.00 24.14 H new ATOM 0 HB3 LEU A 8 13.976 -4.158 1.482 1.00 24.14 H new ATOM 0 HG LEU A 8 16.283 -5.306 2.939 1.00 62.50 H new ATOM 0 HD11 LEU A 8 17.837 -3.566 2.146 1.00 52.10 H new ATOM 0 HD12 LEU A 8 17.379 -4.688 0.842 1.00 52.10 H new ATOM 0 HD13 LEU A 8 16.646 -3.069 0.920 1.00 52.10 H new ATOM 0 HD21 LEU A 8 16.261 -3.071 3.977 1.00 34.14 H new ATOM 0 HD22 LEU A 8 15.008 -2.554 2.824 1.00 34.14 H new ATOM 0 HD23 LEU A 8 14.652 -3.832 4.011 1.00 34.14 H new ATOM 125 N VAL A 9 12.907 -5.774 4.023 1.00 13.34 N ATOM 126 CA VAL A 9 12.711 -5.770 5.468 1.00 10.42 C ATOM 127 C VAL A 9 12.563 -7.188 6.007 1.00 72.23 C ATOM 128 O VAL A 9 12.740 -7.433 7.201 1.00 50.45 O ATOM 129 CB VAL A 9 11.469 -4.950 5.864 1.00 54.30 C ATOM 130 CG1 VAL A 9 10.198 -5.653 5.411 1.00 41.42 C ATOM 131 CG2 VAL A 9 11.447 -4.707 7.366 1.00 70.34 C ATOM 0 H VAL A 9 12.150 -5.341 3.493 1.00 13.34 H new ATOM 0 HA VAL A 9 13.596 -5.309 5.906 1.00 10.42 H new ATOM 0 HB VAL A 9 11.519 -3.983 5.363 1.00 54.30 H new ATOM 0 HG11 VAL A 9 9.331 -5.059 5.700 1.00 41.42 H new ATOM 0 HG12 VAL A 9 10.213 -5.770 4.327 1.00 41.42 H new ATOM 0 HG13 VAL A 9 10.138 -6.635 5.881 1.00 41.42 H new ATOM 0 HG21 VAL A 9 10.563 -4.126 7.628 1.00 70.34 H new ATOM 0 HG22 VAL A 9 11.421 -5.663 7.889 1.00 70.34 H new ATOM 0 HG23 VAL A 9 12.342 -4.157 7.659 1.00 70.34 H new ATOM 141 N CYS A 10 12.237 -8.121 5.118 1.00 22.35 N ATOM 142 CA CYS A 10 12.065 -9.517 5.503 1.00 11.11 C ATOM 143 C CYS A 10 13.393 -10.129 5.939 1.00 61.13 C ATOM 144 O CYS A 10 13.426 -11.055 6.749 1.00 55.21 O ATOM 145 CB CYS A 10 11.478 -10.319 4.340 1.00 31.42 C ATOM 146 SG CYS A 10 9.820 -9.771 3.821 1.00 60.53 S ATOM 0 H CYS A 10 12.087 -7.935 4.126 1.00 22.35 H new ATOM 0 HA CYS A 10 11.375 -9.553 6.346 1.00 11.11 H new ATOM 0 HB2 CYS A 10 12.155 -10.251 3.488 1.00 31.42 H new ATOM 0 HB3 CYS A 10 11.429 -11.370 4.625 1.00 31.42 H new ATOM 151 N ALA A 11 14.487 -9.605 5.395 1.00 55.31 N ATOM 152 CA ALA A 11 15.817 -10.097 5.729 1.00 61.34 C ATOM 153 C ALA A 11 16.153 -9.823 7.190 1.00 25.04 C ATOM 154 O ALA A 11 17.095 -10.395 7.738 1.00 21.34 O ATOM 155 CB ALA A 11 16.858 -9.464 4.818 1.00 42.14 C ATOM 0 H ALA A 11 14.478 -8.840 4.721 1.00 55.31 H new ATOM 0 HA ALA A 11 15.826 -11.176 5.578 1.00 61.34 H new ATOM 0 HB1 ALA A 11 17.847 -9.841 5.079 1.00 42.14 H new ATOM 0 HB2 ALA A 11 16.636 -9.716 3.781 1.00 42.14 H new ATOM 0 HB3 ALA A 11 16.838 -8.381 4.940 1.00 42.14 H new ATOM 161 N ALA A 12 15.378 -8.944 7.816 1.00 1.52 N ATOM 162 CA ALA A 12 15.593 -8.595 9.215 1.00 45.41 C ATOM 163 C ALA A 12 15.199 -9.745 10.135 1.00 63.22 C ATOM 164 O ALA A 12 15.634 -9.811 11.285 1.00 15.32 O ATOM 165 CB ALA A 12 14.812 -7.339 9.572 1.00 34.21 C ATOM 0 H ALA A 12 14.595 -8.460 7.376 1.00 1.52 H new ATOM 0 HA ALA A 12 16.656 -8.400 9.356 1.00 45.41 H new ATOM 0 HB1 ALA A 12 14.982 -7.090 10.620 1.00 34.21 H new ATOM 0 HB2 ALA A 12 15.145 -6.513 8.944 1.00 34.21 H new ATOM 0 HB3 ALA A 12 13.748 -7.513 9.408 1.00 34.21 H new ATOM 171 N CYS A 13 14.374 -10.651 9.621 1.00 15.23 N ATOM 172 CA CYS A 13 13.919 -11.799 10.396 1.00 2.14 C ATOM 173 C CYS A 13 15.025 -12.844 10.520 1.00 55.25 C ATOM 174 O CYS A 13 15.094 -13.785 9.729 1.00 43.31 O ATOM 175 CB CYS A 13 12.683 -12.423 9.746 1.00 13.43 C ATOM 176 SG CYS A 13 11.236 -11.317 9.688 1.00 32.42 S ATOM 0 H CYS A 13 14.007 -10.612 8.670 1.00 15.23 H new ATOM 0 HA CYS A 13 13.658 -11.451 11.395 1.00 2.14 H new ATOM 0 HB2 CYS A 13 12.935 -12.728 8.730 1.00 13.43 H new ATOM 0 HB3 CYS A 13 12.415 -13.327 10.293 1.00 13.43 H new ATOM 181 N SER A 14 15.886 -12.671 11.517 1.00 61.12 N ATOM 182 CA SER A 14 16.990 -13.597 11.742 1.00 43.41 C ATOM 183 C SER A 14 16.705 -14.503 12.935 1.00 34.04 C ATOM 184 O SER A 14 17.157 -15.647 12.983 1.00 31.02 O ATOM 185 CB SER A 14 18.291 -12.825 11.973 1.00 61.12 C ATOM 186 OG SER A 14 19.392 -13.708 12.102 1.00 72.34 O ATOM 0 H SER A 14 15.841 -11.899 12.182 1.00 61.12 H new ATOM 0 HA SER A 14 17.097 -14.219 10.853 1.00 43.41 H new ATOM 0 HB2 SER A 14 18.464 -12.142 11.142 1.00 61.12 H new ATOM 0 HB3 SER A 14 18.202 -12.216 12.873 1.00 61.12 H new ATOM 0 HG SER A 14 20.211 -13.190 12.247 1.00 72.34 H new ATOM 192 N VAL A 15 15.950 -13.983 13.898 1.00 2.14 N ATOM 193 CA VAL A 15 15.602 -14.744 15.092 1.00 21.12 C ATOM 194 C VAL A 15 14.410 -15.658 14.833 1.00 61.41 C ATOM 195 O VAL A 15 14.174 -16.611 15.575 1.00 72.22 O ATOM 196 CB VAL A 15 15.274 -13.814 16.275 1.00 11.21 C ATOM 197 CG1 VAL A 15 15.094 -14.618 17.553 1.00 23.35 C ATOM 198 CG2 VAL A 15 16.362 -12.764 16.444 1.00 14.15 C ATOM 0 H VAL A 15 15.568 -13.038 13.874 1.00 2.14 H new ATOM 0 HA VAL A 15 16.472 -15.349 15.346 1.00 21.12 H new ATOM 0 HB VAL A 15 14.336 -13.301 16.062 1.00 11.21 H new ATOM 0 HG11 VAL A 15 14.863 -13.944 18.378 1.00 23.35 H new ATOM 0 HG12 VAL A 15 14.277 -15.327 17.424 1.00 23.35 H new ATOM 0 HG13 VAL A 15 16.013 -15.160 17.774 1.00 23.35 H new ATOM 0 HG21 VAL A 15 16.114 -12.115 17.284 1.00 14.15 H new ATOM 0 HG22 VAL A 15 17.316 -13.256 16.634 1.00 14.15 H new ATOM 0 HG23 VAL A 15 16.436 -12.167 15.535 1.00 14.15 H new ATOM 208 N GLU A 16 13.663 -15.361 13.775 1.00 75.35 N ATOM 209 CA GLU A 16 12.494 -16.157 13.418 1.00 60.32 C ATOM 210 C GLU A 16 12.329 -16.232 11.903 1.00 74.24 C ATOM 211 O GLU A 16 12.844 -15.388 11.168 1.00 72.31 O ATOM 212 CB GLU A 16 11.233 -15.565 14.051 1.00 42.02 C ATOM 213 CG GLU A 16 11.328 -15.403 15.559 1.00 75.14 C ATOM 214 CD GLU A 16 11.929 -14.072 15.966 1.00 65.30 C ATOM 215 OE1 GLU A 16 12.270 -13.275 15.068 1.00 52.43 O ATOM 216 OE2 GLU A 16 12.060 -13.829 17.184 1.00 13.11 O ATOM 0 H GLU A 16 13.846 -14.576 13.150 1.00 75.35 H new ATOM 0 HA GLU A 16 12.644 -17.167 13.800 1.00 60.32 H new ATOM 0 HB2 GLU A 16 11.033 -14.592 13.601 1.00 42.02 H new ATOM 0 HB3 GLU A 16 10.383 -16.206 13.816 1.00 42.02 H new ATOM 0 HG2 GLU A 16 10.333 -15.496 15.994 1.00 75.14 H new ATOM 0 HG3 GLU A 16 11.933 -16.211 15.970 1.00 75.14 H new ATOM 223 N LEU A 17 11.607 -17.248 11.442 1.00 64.12 N ATOM 224 CA LEU A 17 11.374 -17.435 10.014 1.00 14.00 C ATOM 225 C LEU A 17 10.109 -16.707 9.570 1.00 72.55 C ATOM 226 O LEU A 17 9.788 -16.667 8.381 1.00 44.41 O ATOM 227 CB LEU A 17 11.261 -18.925 9.686 1.00 15.14 C ATOM 228 CG LEU A 17 11.289 -19.290 8.202 1.00 41.33 C ATOM 229 CD1 LEU A 17 12.640 -19.875 7.822 1.00 62.32 C ATOM 230 CD2 LEU A 17 10.170 -20.267 7.871 1.00 43.30 C ATOM 0 H LEU A 17 11.173 -17.955 12.036 1.00 64.12 H new ATOM 0 HA LEU A 17 12.222 -17.014 9.474 1.00 14.00 H new ATOM 0 HB2 LEU A 17 12.077 -19.449 10.184 1.00 15.14 H new ATOM 0 HB3 LEU A 17 10.332 -19.301 10.115 1.00 15.14 H new ATOM 0 HG LEU A 17 11.133 -18.381 7.621 1.00 41.33 H new ATOM 0 HD11 LEU A 17 12.641 -20.129 6.762 1.00 62.32 H new ATOM 0 HD12 LEU A 17 13.422 -19.143 8.021 1.00 62.32 H new ATOM 0 HD13 LEU A 17 12.826 -20.773 8.411 1.00 62.32 H new ATOM 0 HD21 LEU A 17 10.206 -20.515 6.810 1.00 43.30 H new ATOM 0 HD22 LEU A 17 10.294 -21.175 8.461 1.00 43.30 H new ATOM 0 HD23 LEU A 17 9.208 -19.811 8.105 1.00 43.30 H new ATOM 242 N LEU A 18 9.395 -16.133 10.531 1.00 54.42 N ATOM 243 CA LEU A 18 8.165 -15.404 10.239 1.00 42.33 C ATOM 244 C LEU A 18 8.431 -14.253 9.273 1.00 34.21 C ATOM 245 O LEU A 18 7.882 -14.215 8.173 1.00 42.44 O ATOM 246 CB LEU A 18 7.548 -14.867 11.531 1.00 34.44 C ATOM 247 CG LEU A 18 6.954 -15.913 12.476 1.00 71.21 C ATOM 248 CD1 LEU A 18 6.650 -15.296 13.832 1.00 30.22 C ATOM 249 CD2 LEU A 18 5.698 -16.525 11.873 1.00 51.24 C ATOM 0 H LEU A 18 9.646 -16.158 11.519 1.00 54.42 H new ATOM 0 HA LEU A 18 7.465 -16.095 9.769 1.00 42.33 H new ATOM 0 HB2 LEU A 18 8.314 -14.311 12.072 1.00 34.44 H new ATOM 0 HB3 LEU A 18 6.764 -14.157 11.268 1.00 34.44 H new ATOM 0 HG LEU A 18 7.689 -16.706 12.617 1.00 71.21 H new ATOM 0 HD11 LEU A 18 6.228 -16.055 14.491 1.00 30.22 H new ATOM 0 HD12 LEU A 18 7.570 -14.907 14.269 1.00 30.22 H new ATOM 0 HD13 LEU A 18 5.934 -14.483 13.710 1.00 30.22 H new ATOM 0 HD21 LEU A 18 5.289 -17.267 12.559 1.00 51.24 H new ATOM 0 HD22 LEU A 18 4.958 -15.743 11.702 1.00 51.24 H new ATOM 0 HD23 LEU A 18 5.945 -17.004 10.926 1.00 51.24 H new HETATM 261 N DSG A 19 9.277 -13.319 9.693 1.00 42.53 N HETATM 262 CA DSG A 19 9.618 -12.168 8.864 1.00 71.03 C HETATM 263 C DSG A 19 10.328 -12.609 7.587 1.00 4.54 C HETATM 264 O DSG A 19 10.350 -11.882 6.593 1.00 13.31 O HETATM 265 CB DSG A 19 8.357 -11.376 8.511 1.00 3.25 C HETATM 266 CG DSG A 19 7.460 -11.153 9.713 1.00 35.43 C HETATM 267 OD1 DSG A 19 6.482 -11.875 9.914 1.00 5.02 O HETATM 268 ND2 DSG A 19 7.788 -10.151 10.520 1.00 41.34 N HETATM 0 HD22 DSG A 19 7.221 -9.954 11.345 1.00 41.34 H new HETATM 0 HD21 DSG A 19 8.607 -9.578 10.315 1.00 41.34 H new HETATM 0 HB3 DSG A 19 8.643 -10.412 8.090 1.00 3.25 H new HETATM 0 HB2 DSG A 19 7.801 -11.908 7.740 1.00 3.25 H new ATOM 274 N LEU A 20 10.909 -13.803 7.622 1.00 4.45 N ATOM 275 CA LEU A 20 11.622 -14.341 6.469 1.00 50.11 C ATOM 276 C LEU A 20 10.670 -14.571 5.300 1.00 50.25 C ATOM 277 O LEU A 20 11.099 -14.711 4.154 1.00 1.32 O ATOM 278 CB LEU A 20 12.317 -15.652 6.840 1.00 4.34 C ATOM 279 CG LEU A 20 13.836 -15.583 7.004 1.00 2.11 C ATOM 280 CD1 LEU A 20 14.392 -16.940 7.406 1.00 32.14 C ATOM 281 CD2 LEU A 20 14.490 -15.097 5.719 1.00 54.33 C ATOM 0 H LEU A 20 10.900 -14.417 8.436 1.00 4.45 H new ATOM 0 HA LEU A 20 12.373 -13.612 6.165 1.00 50.11 H new ATOM 0 HB2 LEU A 20 11.887 -16.017 7.773 1.00 4.34 H new ATOM 0 HB3 LEU A 20 12.088 -16.391 6.073 1.00 4.34 H new ATOM 0 HG LEU A 20 14.064 -14.870 7.797 1.00 2.11 H new ATOM 0 HD11 LEU A 20 15.474 -16.871 7.518 1.00 32.14 H new ATOM 0 HD12 LEU A 20 13.948 -17.249 8.352 1.00 32.14 H new ATOM 0 HD13 LEU A 20 14.153 -17.674 6.636 1.00 32.14 H new ATOM 0 HD21 LEU A 20 15.571 -15.054 5.854 1.00 54.33 H new ATOM 0 HD22 LEU A 20 14.253 -15.785 4.907 1.00 54.33 H new ATOM 0 HD23 LEU A 20 14.115 -14.103 5.473 1.00 54.33 H new ATOM 293 N VAL A 21 9.375 -14.607 5.596 1.00 54.52 N ATOM 294 CA VAL A 21 8.361 -14.816 4.569 1.00 50.21 C ATOM 295 C VAL A 21 8.394 -13.702 3.529 1.00 43.42 C ATOM 296 O VAL A 21 8.076 -13.919 2.359 1.00 44.31 O ATOM 297 CB VAL A 21 6.949 -14.890 5.181 1.00 64.15 C ATOM 298 CG1 VAL A 21 6.527 -13.530 5.715 1.00 33.44 C ATOM 299 CG2 VAL A 21 5.951 -15.402 4.154 1.00 74.23 C ATOM 0 H VAL A 21 9.003 -14.494 6.539 1.00 54.52 H new ATOM 0 HA VAL A 21 8.590 -15.766 4.087 1.00 50.21 H new ATOM 0 HB VAL A 21 6.969 -15.591 6.016 1.00 64.15 H new ATOM 0 HG11 VAL A 21 5.527 -13.602 6.143 1.00 33.44 H new ATOM 0 HG12 VAL A 21 7.229 -13.207 6.484 1.00 33.44 H new ATOM 0 HG13 VAL A 21 6.522 -12.805 4.901 1.00 33.44 H new ATOM 0 HG21 VAL A 21 4.959 -15.448 4.603 1.00 74.23 H new ATOM 0 HG22 VAL A 21 5.931 -14.727 3.298 1.00 74.23 H new ATOM 0 HG23 VAL A 21 6.247 -16.398 3.824 1.00 74.23 H new HETATM 309 N 2TL A 22 8.782 -12.506 3.962 1.00 20.13 N HETATM 310 CA 2TL A 22 8.859 -11.357 3.069 1.00 72.21 C HETATM 311 CB 2TL A 22 7.504 -11.082 2.390 1.00 12.21 C HETATM 312 OG1 2TL A 22 7.595 -9.846 1.672 1.00 22.22 O HETATM 313 CG2 2TL A 22 6.395 -10.962 3.425 1.00 72.15 C HETATM 314 C 2TL A 22 9.919 -11.566 1.994 1.00 25.32 C HETATM 315 O 2TL A 22 9.896 -10.915 0.951 1.00 40.44 O HETATM 0 HG23 2TL A 22 6.322 -11.891 3.990 1.00 72.15 H new HETATM 0 HG22 2TL A 22 6.620 -10.141 4.105 1.00 72.15 H new HETATM 0 HG21 2TL A 22 5.448 -10.768 2.922 1.00 72.15 H new HETATM 0 HG1 2TL A 22 8.348 -9.886 1.047 1.00 22.22 H new HETATM 0 HB 2TL A 22 7.272 -11.909 1.719 1.00 12.21 H new ATOM 322 N ALA A 23 10.849 -12.479 2.257 1.00 43.14 N ATOM 323 CA ALA A 23 11.918 -12.774 1.311 1.00 61.44 C ATOM 324 C ALA A 23 11.359 -13.047 -0.082 1.00 30.34 C ATOM 325 O ALA A 23 12.018 -12.787 -1.088 1.00 2.45 O ATOM 326 CB ALA A 23 12.738 -13.962 1.794 1.00 13.43 C ATOM 0 H ALA A 23 10.883 -13.027 3.117 1.00 43.14 H new ATOM 0 HA ALA A 23 12.566 -11.900 1.250 1.00 61.44 H new ATOM 0 HB1 ALA A 23 13.533 -14.171 1.078 1.00 13.43 H new ATOM 0 HB2 ALA A 23 13.176 -13.731 2.765 1.00 13.43 H new ATOM 0 HB3 ALA A 23 12.093 -14.836 1.886 1.00 13.43 H new ATOM 332 N ALA A 24 10.140 -13.574 -0.132 1.00 31.11 N ATOM 333 CA ALA A 24 9.492 -13.881 -1.401 1.00 41.00 C ATOM 334 C ALA A 24 9.405 -12.643 -2.286 1.00 51.55 C ATOM 335 O ALA A 24 9.504 -12.733 -3.511 1.00 3.23 O ATOM 336 CB ALA A 24 8.105 -14.458 -1.160 1.00 22.33 C ATOM 0 H ALA A 24 9.581 -13.797 0.692 1.00 31.11 H new ATOM 0 HA ALA A 24 10.098 -14.625 -1.919 1.00 41.00 H new ATOM 0 HB1 ALA A 24 7.633 -14.682 -2.117 1.00 22.33 H new ATOM 0 HB2 ALA A 24 8.188 -15.373 -0.573 1.00 22.33 H new ATOM 0 HB3 ALA A 24 7.498 -13.733 -0.617 1.00 22.33 H new HETATM 342 N 2TL A 25 9.218 -11.485 -1.660 1.00 54.22 N HETATM 343 CA 2TL A 25 9.117 -10.228 -2.391 1.00 43.01 C HETATM 344 CB 2TL A 25 7.989 -10.276 -3.438 1.00 54.43 C HETATM 345 OG1 2TL A 25 7.754 -8.947 -3.918 1.00 14.25 O HETATM 346 CG2 2TL A 25 6.702 -10.805 -2.823 1.00 70.45 C HETATM 347 C 2TL A 25 10.430 -9.892 -3.090 1.00 73.11 C HETATM 348 O 2TL A 25 10.441 -9.228 -4.126 1.00 35.51 O HETATM 0 HG23 2TL A 25 6.869 -11.812 -2.440 1.00 70.45 H new HETATM 0 HG22 2TL A 25 6.394 -10.153 -2.006 1.00 70.45 H new HETATM 0 HG21 2TL A 25 5.920 -10.830 -3.582 1.00 70.45 H new HETATM 0 HG1 2TL A 25 7.940 -8.303 -3.203 1.00 14.25 H new HETATM 0 HB 2TL A 25 8.290 -10.938 -4.250 1.00 54.43 H new ATOM 355 N GLY A 26 11.536 -10.355 -2.516 1.00 2.22 N ATOM 356 CA GLY A 26 12.839 -10.092 -3.098 1.00 24.23 C ATOM 357 C GLY A 26 12.937 -10.560 -4.536 1.00 50.13 C ATOM 358 O GLY A 26 13.694 -10.000 -5.328 1.00 42.31 O ATOM 0 H GLY A 26 11.553 -10.907 -1.659 1.00 2.22 H new ATOM 0 HA2 GLY A 26 13.045 -9.023 -3.052 1.00 24.23 H new ATOM 0 HA3 GLY A 26 13.606 -10.590 -2.504 1.00 24.23 H new ATOM 362 N ALA A 27 12.170 -11.591 -4.875 1.00 32.01 N ATOM 363 CA ALA A 27 12.173 -12.134 -6.228 1.00 11.33 C ATOM 364 C ALA A 27 11.821 -11.059 -7.251 1.00 62.20 C ATOM 365 O ALA A 27 12.184 -11.162 -8.423 1.00 32.12 O ATOM 366 CB ALA A 27 11.202 -13.301 -6.330 1.00 44.03 C ATOM 0 H ALA A 27 11.538 -12.067 -4.231 1.00 32.01 H new ATOM 0 HA ALA A 27 13.179 -12.492 -6.448 1.00 11.33 H new ATOM 0 HB1 ALA A 27 11.214 -13.697 -7.346 1.00 44.03 H new ATOM 0 HB2 ALA A 27 11.499 -14.084 -5.632 1.00 44.03 H new ATOM 0 HB3 ALA A 27 10.196 -12.960 -6.086 1.00 44.03 H new HETATM 372 N DSN A 28 11.112 -10.029 -6.801 1.00 22.13 N HETATM 373 CA DSN A 28 10.714 -8.934 -7.677 1.00 52.21 C HETATM 374 C DSN A 28 11.936 -8.255 -8.288 1.00 70.01 C HETATM 375 O DSN A 28 11.929 -7.872 -9.458 1.00 54.15 O HETATM 376 CB DSN A 28 9.794 -9.449 -8.786 1.00 45.42 C HETATM 377 OG DSN A 28 8.770 -10.273 -8.258 1.00 22.21 O HETATM 0 HG DSN A 28 8.448 -9.894 -7.413 1.00 22.21 H new HETATM 0 HB3 DSN A 28 9.350 -8.606 -9.315 1.00 45.42 H new HETATM 0 HB2 DSN A 28 10.378 -10.011 -9.515 1.00 45.42 H new ATOM 382 N THR A 29 12.987 -8.109 -7.487 1.00 33.14 N ATOM 383 CA THR A 29 14.216 -7.476 -7.946 1.00 64.12 C ATOM 384 C THR A 29 15.048 -8.437 -8.788 1.00 51.02 C ATOM 385 O THR A 29 15.610 -8.052 -9.813 1.00 74.13 O ATOM 386 CB THR A 29 15.068 -6.979 -6.763 1.00 65.11 C ATOM 387 OG1 THR A 29 15.602 -8.095 -6.041 1.00 1.40 O ATOM 388 CG2 THR A 29 14.241 -6.112 -5.827 1.00 12.51 C ATOM 0 H THR A 29 13.011 -8.421 -6.516 1.00 33.14 H new ATOM 0 HA THR A 29 13.923 -6.622 -8.557 1.00 64.12 H new ATOM 0 HB THR A 29 15.886 -6.378 -7.160 1.00 65.11 H new ATOM 0 HG1 THR A 29 14.877 -8.712 -5.809 1.00 1.40 H new ATOM 0 HG21 THR A 29 14.864 -5.773 -4.999 1.00 12.51 H new ATOM 0 HG22 THR A 29 13.860 -5.248 -6.372 1.00 12.51 H new ATOM 0 HG23 THR A 29 13.405 -6.692 -5.437 1.00 12.51 H new ATOM 396 N ALA A 30 15.122 -9.689 -8.349 1.00 73.23 N ATOM 397 CA ALA A 30 15.883 -10.706 -9.065 1.00 14.12 C ATOM 398 C ALA A 30 15.056 -11.320 -10.190 1.00 2.13 C ATOM 399 O ALA A 30 14.865 -12.535 -10.240 1.00 52.23 O ATOM 400 CB ALA A 30 16.354 -11.787 -8.103 1.00 51.31 C ATOM 0 H ALA A 30 14.664 -10.024 -7.501 1.00 73.23 H new ATOM 0 HA ALA A 30 16.755 -10.226 -9.510 1.00 14.12 H new ATOM 0 HB1 ALA A 30 16.921 -12.540 -8.651 1.00 51.31 H new ATOM 0 HB2 ALA A 30 16.989 -11.341 -7.337 1.00 51.31 H new ATOM 0 HB3 ALA A 30 15.490 -12.255 -7.631 1.00 51.31 H new ATOM 406 N SER A 31 14.568 -10.472 -11.090 1.00 21.23 N ATOM 407 CA SER A 31 13.758 -10.931 -12.212 1.00 31.52 C ATOM 408 C SER A 31 14.641 -11.375 -13.374 1.00 23.10 C ATOM 409 O SER A 31 14.429 -12.437 -13.958 1.00 10.52 O ATOM 410 CB SER A 31 12.810 -9.822 -12.671 1.00 72.25 C ATOM 411 OG SER A 31 12.109 -10.203 -13.843 1.00 20.23 O ATOM 0 H SER A 31 14.720 -9.464 -11.064 1.00 21.23 H new ATOM 0 HA SER A 31 13.170 -11.786 -11.878 1.00 31.52 H new ATOM 0 HB2 SER A 31 12.100 -9.594 -11.876 1.00 72.25 H new ATOM 0 HB3 SER A 31 13.377 -8.911 -12.862 1.00 72.25 H new ATOM 0 HG SER A 31 11.509 -9.478 -14.115 1.00 20.23 H new TER 417 SER A 31