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=-0.228) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0889 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 47:sc= 0.846 USER MOD Single : A 25 2TL OG1 : rot 54:sc= 0.738 USER MOD Single : A 28 DSN OG : rot 37:sc= 0.0645 USER MOD Single : A 29 THR OG1 : rot -58:sc= 1.27 USER MOD Single : A 31 SER OG : rot 180:sc= -0.52 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.506 -8.615 -3.025 1.00 43.24 N ATOM 2 CA ASP A 1 3.266 -8.058 -4.139 1.00 13.32 C ATOM 3 C ASP A 1 3.261 -6.533 -4.091 1.00 10.02 C ATOM 4 O ASP A 1 3.168 -5.870 -5.124 1.00 31.21 O ATOM 5 CB ASP A 1 2.688 -8.540 -5.470 1.00 72.22 C ATOM 6 CG ASP A 1 1.208 -8.236 -5.603 1.00 65.53 C ATOM 7 OD1 ASP A 1 0.843 -7.042 -5.577 1.00 71.44 O ATOM 8 OD2 ASP A 1 0.416 -9.193 -5.734 1.00 44.32 O ATOM 0 H1 ASP A 1 2.335 -9.627 -3.193 1.00 43.24 H new ATOM 0 H2 ASP A 1 3.045 -8.497 -2.143 1.00 43.24 H new ATOM 0 H3 ASP A 1 1.596 -8.119 -2.943 1.00 43.24 H new ATOM 0 HA ASP A 1 4.296 -8.403 -4.053 1.00 13.32 H new ATOM 0 HB2 ASP A 1 3.228 -8.067 -6.290 1.00 72.22 H new ATOM 0 HB3 ASP A 1 2.845 -9.615 -5.563 1.00 72.22 H new ATOM 13 N TRP A 2 3.361 -5.984 -2.886 1.00 33.13 N ATOM 14 CA TRP A 2 3.367 -4.537 -2.703 1.00 52.03 C ATOM 15 C TRP A 2 4.545 -3.901 -3.432 1.00 63.35 C ATOM 16 O TRP A 2 4.366 -3.024 -4.278 1.00 72.10 O ATOM 17 CB TRP A 2 3.425 -4.190 -1.215 1.00 21.23 C ATOM 18 CG TRP A 2 2.132 -4.432 -0.497 1.00 73.53 C ATOM 19 CD1 TRP A 2 1.944 -5.198 0.618 1.00 10.11 C ATOM 20 CD2 TRP A 2 0.846 -3.908 -0.847 1.00 43.03 C ATOM 21 NE1 TRP A 2 0.619 -5.181 0.982 1.00 2.14 N ATOM 22 CE2 TRP A 2 -0.075 -4.396 0.100 1.00 21.11 C ATOM 23 CE3 TRP A 2 0.384 -3.072 -1.867 1.00 61.13 C ATOM 24 CZ2 TRP A 2 -1.429 -4.076 0.055 1.00 51.23 C ATOM 25 CZ3 TRP A 2 -0.960 -2.755 -1.911 1.00 73.41 C ATOM 26 CH2 TRP A 2 -1.854 -3.256 -0.955 1.00 11.52 C ATOM 0 H TRP A 2 3.439 -6.519 -2.021 1.00 33.13 H new ATOM 0 HA TRP A 2 2.444 -4.139 -3.126 1.00 52.03 H new ATOM 0 HB2 TRP A 2 4.210 -4.780 -0.742 1.00 21.23 H new ATOM 0 HB3 TRP A 2 3.703 -3.142 -1.104 1.00 21.23 H new ATOM 0 HD1 TRP A 2 2.722 -5.738 1.137 1.00 10.11 H new ATOM 0 HE1 TRP A 2 0.217 -5.673 1.780 1.00 2.14 H new ATOM 0 HE3 TRP A 2 1.065 -2.681 -2.608 1.00 61.13 H new ATOM 0 HZ2 TRP A 2 -2.119 -4.461 0.791 1.00 51.23 H new ATOM 0 HZ3 TRP A 2 -1.328 -2.110 -2.695 1.00 73.41 H new ATOM 0 HH2 TRP A 2 -2.899 -2.990 -1.017 1.00 11.52 H new ATOM 37 N THR A 3 5.752 -4.349 -3.101 1.00 4.03 N ATOM 38 CA THR A 3 6.960 -3.823 -3.724 1.00 4.04 C ATOM 39 C THR A 3 8.180 -4.656 -3.348 1.00 24.04 C ATOM 40 O THR A 3 8.346 -5.046 -2.191 1.00 45.33 O ATOM 41 CB THR A 3 7.209 -2.358 -3.319 1.00 11.32 C ATOM 42 OG1 THR A 3 6.468 -2.044 -2.134 1.00 61.41 O ATOM 43 CG2 THR A 3 6.807 -1.411 -4.440 1.00 11.03 C ATOM 0 H THR A 3 5.919 -5.075 -2.405 1.00 4.03 H new ATOM 0 HA THR A 3 6.807 -3.873 -4.802 1.00 4.04 H new ATOM 0 HB THR A 3 8.274 -2.234 -3.124 1.00 11.32 H new ATOM 0 HG1 THR A 3 6.633 -1.111 -1.882 1.00 61.41 H new ATOM 0 HG21 THR A 3 6.992 -0.382 -4.131 1.00 11.03 H new ATOM 0 HG22 THR A 3 7.393 -1.633 -5.332 1.00 11.03 H new ATOM 0 HG23 THR A 3 5.747 -1.538 -4.662 1.00 11.03 H new ATOM 51 N CYS A 4 9.033 -4.926 -4.331 1.00 13.13 N ATOM 52 CA CYS A 4 10.239 -5.713 -4.103 1.00 53.24 C ATOM 53 C CYS A 4 11.206 -4.972 -3.185 1.00 23.43 C ATOM 54 O CYS A 4 12.055 -5.585 -2.537 1.00 62.23 O ATOM 55 CB CYS A 4 10.924 -6.031 -5.434 1.00 53.40 C ATOM 56 SG CYS A 4 9.904 -7.015 -6.579 1.00 24.34 S ATOM 0 H CYS A 4 8.911 -4.611 -5.293 1.00 13.13 H new ATOM 0 HA CYS A 4 9.949 -6.646 -3.619 1.00 53.24 H new ATOM 0 HB2 CYS A 4 11.199 -5.096 -5.922 1.00 53.40 H new ATOM 0 HB3 CYS A 4 11.850 -6.570 -5.234 1.00 53.40 H new ATOM 61 N TRP A 5 11.071 -3.652 -3.134 1.00 23.24 N ATOM 62 CA TRP A 5 11.933 -2.828 -2.294 1.00 43.11 C ATOM 63 C TRP A 5 11.618 -3.039 -0.817 1.00 64.43 C ATOM 64 O TRP A 5 12.522 -3.215 0.000 1.00 15.25 O ATOM 65 CB TRP A 5 11.771 -1.351 -2.656 1.00 41.23 C ATOM 66 CG TRP A 5 12.714 -0.895 -3.728 1.00 45.11 C ATOM 67 CD1 TRP A 5 14.004 -0.478 -3.562 1.00 23.15 C ATOM 68 CD2 TRP A 5 12.441 -0.808 -5.131 1.00 33.43 C ATOM 69 NE1 TRP A 5 14.549 -0.138 -4.776 1.00 52.43 N ATOM 70 CE2 TRP A 5 13.610 -0.332 -5.755 1.00 23.12 C ATOM 71 CE3 TRP A 5 11.322 -1.089 -5.920 1.00 44.24 C ATOM 72 CZ2 TRP A 5 13.690 -0.130 -7.130 1.00 42.01 C ATOM 73 CZ3 TRP A 5 11.403 -0.887 -7.285 1.00 62.31 C ATOM 74 CH2 TRP A 5 12.580 -0.413 -7.879 1.00 2.51 C ATOM 0 H TRP A 5 10.374 -3.129 -3.664 1.00 23.24 H new ATOM 0 HA TRP A 5 12.966 -3.128 -2.472 1.00 43.11 H new ATOM 0 HB2 TRP A 5 10.747 -1.175 -2.984 1.00 41.23 H new ATOM 0 HB3 TRP A 5 11.928 -0.746 -1.763 1.00 41.23 H new ATOM 0 HD1 TRP A 5 14.520 -0.424 -2.615 1.00 23.15 H new ATOM 0 HE1 TRP A 5 15.499 0.203 -4.925 1.00 52.43 H new ATOM 0 HE3 TRP A 5 10.411 -1.457 -5.471 1.00 44.24 H new ATOM 0 HZ2 TRP A 5 14.596 0.237 -7.589 1.00 42.01 H new ATOM 0 HZ3 TRP A 5 10.544 -1.098 -7.904 1.00 62.31 H new ATOM 0 HH2 TRP A 5 12.612 -0.268 -8.949 1.00 2.51 H new ATOM 85 N SER A 6 10.332 -3.022 -0.482 1.00 62.15 N ATOM 86 CA SER A 6 9.899 -3.209 0.897 1.00 11.44 C ATOM 87 C SER A 6 10.309 -4.584 1.414 1.00 20.32 C ATOM 88 O SER A 6 10.455 -4.790 2.620 1.00 51.54 O ATOM 89 CB SER A 6 8.382 -3.042 1.005 1.00 71.32 C ATOM 90 OG SER A 6 7.910 -3.474 2.269 1.00 32.12 O ATOM 0 H SER A 6 9.572 -2.881 -1.147 1.00 62.15 H new ATOM 0 HA SER A 6 10.385 -2.450 1.510 1.00 11.44 H new ATOM 0 HB2 SER A 6 8.116 -1.996 0.852 1.00 71.32 H new ATOM 0 HB3 SER A 6 7.893 -3.613 0.216 1.00 71.32 H new ATOM 0 HG SER A 6 6.938 -3.356 2.313 1.00 32.12 H new ATOM 96 N CYS A 7 10.493 -5.524 0.493 1.00 25.44 N ATOM 97 CA CYS A 7 10.886 -6.881 0.853 1.00 22.44 C ATOM 98 C CYS A 7 12.299 -6.904 1.431 1.00 54.04 C ATOM 99 O CYS A 7 12.724 -7.898 2.021 1.00 2.31 O ATOM 100 CB CYS A 7 10.808 -7.798 -0.369 1.00 22.42 C ATOM 101 SG CYS A 7 9.120 -8.343 -0.783 1.00 70.13 S ATOM 0 H CYS A 7 10.376 -5.371 -0.509 1.00 25.44 H new ATOM 0 HA CYS A 7 10.195 -7.242 1.615 1.00 22.44 H new ATOM 0 HB2 CYS A 7 11.231 -7.277 -1.228 1.00 22.42 H new ATOM 0 HB3 CYS A 7 11.429 -8.676 -0.191 1.00 22.42 H new ATOM 106 N LEU A 8 13.020 -5.803 1.256 1.00 4.52 N ATOM 107 CA LEU A 8 14.385 -5.695 1.760 1.00 43.52 C ATOM 108 C LEU A 8 14.412 -5.777 3.283 1.00 60.23 C ATOM 109 O LEU A 8 15.232 -6.490 3.862 1.00 74.00 O ATOM 110 CB LEU A 8 15.018 -4.381 1.298 1.00 51.42 C ATOM 111 CG LEU A 8 16.355 -4.016 1.944 1.00 41.14 C ATOM 112 CD1 LEU A 8 17.302 -3.422 0.912 1.00 54.00 C ATOM 113 CD2 LEU A 8 16.143 -3.046 3.097 1.00 45.12 C ATOM 0 H LEU A 8 12.683 -4.972 0.769 1.00 4.52 H new ATOM 0 HA LEU A 8 14.960 -6.530 1.359 1.00 43.52 H new ATOM 0 HB2 LEU A 8 15.160 -4.429 0.218 1.00 51.42 H new ATOM 0 HB3 LEU A 8 14.312 -3.573 1.491 1.00 51.42 H new ATOM 0 HG LEU A 8 16.806 -4.926 2.340 1.00 41.14 H new ATOM 0 HD11 LEU A 8 18.248 -3.168 1.390 1.00 54.00 H new ATOM 0 HD12 LEU A 8 17.479 -4.149 0.120 1.00 54.00 H new ATOM 0 HD13 LEU A 8 16.858 -2.522 0.486 1.00 54.00 H new ATOM 0 HD21 LEU A 8 17.105 -2.797 3.545 1.00 45.12 H new ATOM 0 HD22 LEU A 8 15.670 -2.137 2.725 1.00 45.12 H new ATOM 0 HD23 LEU A 8 15.502 -3.508 3.848 1.00 45.12 H new ATOM 125 N VAL A 9 13.508 -5.045 3.926 1.00 43.41 N ATOM 126 CA VAL A 9 13.426 -5.037 5.382 1.00 73.44 C ATOM 127 C VAL A 9 13.022 -6.407 5.916 1.00 65.11 C ATOM 128 O VAL A 9 13.196 -6.700 7.099 1.00 10.14 O ATOM 129 CB VAL A 9 12.417 -3.986 5.881 1.00 30.23 C ATOM 130 CG1 VAL A 9 11.003 -4.362 5.464 1.00 3.12 C ATOM 131 CG2 VAL A 9 12.513 -3.832 7.392 1.00 71.23 C ATOM 0 H VAL A 9 12.822 -4.450 3.462 1.00 43.41 H new ATOM 0 HA VAL A 9 14.418 -4.783 5.754 1.00 73.44 H new ATOM 0 HB VAL A 9 12.661 -3.027 5.424 1.00 30.23 H new ATOM 0 HG11 VAL A 9 10.304 -3.608 5.826 1.00 3.12 H new ATOM 0 HG12 VAL A 9 10.947 -4.417 4.377 1.00 3.12 H new ATOM 0 HG13 VAL A 9 10.743 -5.331 5.890 1.00 3.12 H new ATOM 0 HG21 VAL A 9 11.793 -3.086 7.728 1.00 71.23 H new ATOM 0 HG22 VAL A 9 12.295 -4.787 7.870 1.00 71.23 H new ATOM 0 HG23 VAL A 9 13.520 -3.513 7.662 1.00 71.23 H new ATOM 141 N CYS A 10 12.483 -7.244 5.036 1.00 65.22 N ATOM 142 CA CYS A 10 12.055 -8.584 5.418 1.00 72.35 C ATOM 143 C CYS A 10 13.253 -9.455 5.783 1.00 23.22 C ATOM 144 O CYS A 10 13.123 -10.428 6.525 1.00 22.05 O ATOM 145 CB CYS A 10 11.267 -9.234 4.279 1.00 72.15 C ATOM 146 SG CYS A 10 9.651 -9.909 4.782 1.00 25.04 S ATOM 0 H CYS A 10 12.332 -7.018 4.053 1.00 65.22 H new ATOM 0 HA CYS A 10 11.412 -8.497 6.293 1.00 72.35 H new ATOM 0 HB2 CYS A 10 11.111 -8.496 3.492 1.00 72.15 H new ATOM 0 HB3 CYS A 10 11.866 -10.037 3.849 1.00 72.15 H new ATOM 151 N ALA A 11 14.420 -9.098 5.256 1.00 10.14 N ATOM 152 CA ALA A 11 15.642 -9.845 5.529 1.00 52.43 C ATOM 153 C ALA A 11 16.084 -9.665 6.977 1.00 12.21 C ATOM 154 O ALA A 11 16.984 -10.357 7.452 1.00 74.22 O ATOM 155 CB ALA A 11 16.749 -9.410 4.579 1.00 34.13 C ATOM 0 H ALA A 11 14.545 -8.296 4.638 1.00 10.14 H new ATOM 0 HA ALA A 11 15.435 -10.903 5.369 1.00 52.43 H new ATOM 0 HB1 ALA A 11 17.656 -9.975 4.794 1.00 34.13 H new ATOM 0 HB2 ALA A 11 16.440 -9.597 3.550 1.00 34.13 H new ATOM 0 HB3 ALA A 11 16.945 -8.346 4.712 1.00 34.13 H new ATOM 161 N ALA A 12 15.446 -8.730 7.674 1.00 74.40 N ATOM 162 CA ALA A 12 15.772 -8.461 9.069 1.00 45.23 C ATOM 163 C ALA A 12 15.306 -9.598 9.972 1.00 55.55 C ATOM 164 O ALA A 12 15.629 -9.634 11.159 1.00 2.21 O ATOM 165 CB ALA A 12 15.152 -7.144 9.511 1.00 1.11 C ATOM 0 H ALA A 12 14.700 -8.146 7.295 1.00 74.40 H new ATOM 0 HA ALA A 12 16.856 -8.386 9.155 1.00 45.23 H new ATOM 0 HB1 ALA A 12 15.403 -6.956 10.555 1.00 1.11 H new ATOM 0 HB2 ALA A 12 15.539 -6.334 8.893 1.00 1.11 H new ATOM 0 HB3 ALA A 12 14.069 -7.197 9.403 1.00 1.11 H new ATOM 171 N CYS A 13 14.542 -10.524 9.402 1.00 64.23 N ATOM 172 CA CYS A 13 14.029 -11.662 10.155 1.00 64.11 C ATOM 173 C CYS A 13 15.133 -12.683 10.417 1.00 72.24 C ATOM 174 O CYS A 13 15.470 -13.485 9.546 1.00 70.22 O ATOM 175 CB CYS A 13 12.876 -12.324 9.397 1.00 4.34 C ATOM 176 SG CYS A 13 11.223 -11.780 9.937 1.00 45.02 S ATOM 0 H CYS A 13 14.265 -10.508 8.421 1.00 64.23 H new ATOM 0 HA CYS A 13 13.662 -11.296 11.114 1.00 64.11 H new ATOM 0 HB2 CYS A 13 12.986 -12.114 8.333 1.00 4.34 H new ATOM 0 HB3 CYS A 13 12.949 -13.405 9.518 1.00 4.34 H new ATOM 181 N SER A 14 15.691 -12.647 11.622 1.00 31.14 N ATOM 182 CA SER A 14 16.759 -13.566 11.998 1.00 35.44 C ATOM 183 C SER A 14 16.212 -14.722 12.831 1.00 1.14 C ATOM 184 O SER A 14 16.259 -15.879 12.415 1.00 25.51 O ATOM 185 CB SER A 14 17.845 -12.827 12.782 1.00 53.10 C ATOM 186 OG SER A 14 18.579 -13.719 13.602 1.00 33.34 O ATOM 0 H SER A 14 15.421 -11.991 12.355 1.00 31.14 H new ATOM 0 HA SER A 14 17.194 -13.972 11.085 1.00 35.44 H new ATOM 0 HB2 SER A 14 18.521 -12.326 12.089 1.00 53.10 H new ATOM 0 HB3 SER A 14 17.389 -12.053 13.399 1.00 53.10 H new ATOM 0 HG SER A 14 19.268 -13.222 14.091 1.00 33.34 H new ATOM 192 N VAL A 15 15.693 -14.399 14.012 1.00 50.33 N ATOM 193 CA VAL A 15 15.136 -15.408 14.904 1.00 20.12 C ATOM 194 C VAL A 15 13.676 -15.693 14.569 1.00 64.11 C ATOM 195 O VAL A 15 13.130 -16.724 14.959 1.00 61.30 O ATOM 196 CB VAL A 15 15.237 -14.972 16.378 1.00 50.41 C ATOM 197 CG1 VAL A 15 14.746 -16.079 17.298 1.00 55.32 C ATOM 198 CG2 VAL A 15 16.666 -14.578 16.720 1.00 61.02 C ATOM 0 H VAL A 15 15.647 -13.446 14.373 1.00 50.33 H new ATOM 0 HA VAL A 15 15.723 -16.315 14.760 1.00 20.12 H new ATOM 0 HB VAL A 15 14.599 -14.101 16.525 1.00 50.41 H new ATOM 0 HG11 VAL A 15 14.825 -15.752 18.335 1.00 55.32 H new ATOM 0 HG12 VAL A 15 13.705 -16.308 17.068 1.00 55.32 H new ATOM 0 HG13 VAL A 15 15.355 -16.971 17.151 1.00 55.32 H new ATOM 0 HG21 VAL A 15 16.719 -14.273 17.765 1.00 61.02 H new ATOM 0 HG22 VAL A 15 17.327 -15.429 16.557 1.00 61.02 H new ATOM 0 HG23 VAL A 15 16.977 -13.749 16.084 1.00 61.02 H new ATOM 208 N GLU A 16 13.051 -14.772 13.843 1.00 51.23 N ATOM 209 CA GLU A 16 11.654 -14.925 13.455 1.00 15.21 C ATOM 210 C GLU A 16 11.539 -15.515 12.052 1.00 4.24 C ATOM 211 O GLU A 16 11.539 -14.787 11.059 1.00 73.14 O ATOM 212 CB GLU A 16 10.935 -13.575 13.513 1.00 74.33 C ATOM 213 CG GLU A 16 9.421 -13.694 13.574 1.00 21.14 C ATOM 214 CD GLU A 16 8.913 -13.946 14.981 1.00 55.04 C ATOM 215 OE1 GLU A 16 8.858 -12.982 15.772 1.00 15.34 O ATOM 216 OE2 GLU A 16 8.570 -15.106 15.289 1.00 30.33 O ATOM 0 H GLU A 16 13.489 -13.913 13.512 1.00 51.23 H new ATOM 0 HA GLU A 16 11.182 -15.611 14.158 1.00 15.21 H new ATOM 0 HB2 GLU A 16 11.283 -13.025 14.387 1.00 74.33 H new ATOM 0 HB3 GLU A 16 11.210 -12.988 12.636 1.00 74.33 H new ATOM 0 HG2 GLU A 16 8.972 -12.779 13.188 1.00 21.14 H new ATOM 0 HG3 GLU A 16 9.097 -14.507 12.924 1.00 21.14 H new ATOM 223 N LEU A 17 11.444 -16.838 11.980 1.00 52.33 N ATOM 224 CA LEU A 17 11.330 -17.527 10.699 1.00 33.32 C ATOM 225 C LEU A 17 10.199 -16.938 9.862 1.00 2.40 C ATOM 226 O LEU A 17 10.287 -16.878 8.635 1.00 41.52 O ATOM 227 CB LEU A 17 11.089 -19.021 10.922 1.00 71.41 C ATOM 228 CG LEU A 17 11.146 -19.904 9.674 1.00 4.24 C ATOM 229 CD1 LEU A 17 12.541 -19.882 9.069 1.00 42.32 C ATOM 230 CD2 LEU A 17 10.731 -21.329 10.009 1.00 11.25 C ATOM 0 H LEU A 17 11.444 -17.455 12.792 1.00 52.33 H new ATOM 0 HA LEU A 17 12.266 -17.392 10.157 1.00 33.32 H new ATOM 0 HB2 LEU A 17 11.829 -19.386 11.635 1.00 71.41 H new ATOM 0 HB3 LEU A 17 10.111 -19.145 11.386 1.00 71.41 H new ATOM 0 HG LEU A 17 10.446 -19.507 8.939 1.00 4.24 H new ATOM 0 HD11 LEU A 17 12.563 -20.515 8.182 1.00 42.32 H new ATOM 0 HD12 LEU A 17 12.801 -18.860 8.792 1.00 42.32 H new ATOM 0 HD13 LEU A 17 13.260 -20.254 9.799 1.00 42.32 H new ATOM 0 HD21 LEU A 17 10.778 -21.943 9.109 1.00 11.25 H new ATOM 0 HD22 LEU A 17 11.406 -21.737 10.762 1.00 11.25 H new ATOM 0 HD23 LEU A 17 9.712 -21.330 10.396 1.00 11.25 H new ATOM 242 N LEU A 18 9.139 -16.502 10.533 1.00 52.41 N ATOM 243 CA LEU A 18 7.991 -15.914 9.851 1.00 12.32 C ATOM 244 C LEU A 18 8.409 -14.697 9.031 1.00 34.15 C ATOM 245 O LEU A 18 8.016 -14.552 7.875 1.00 45.44 O ATOM 246 CB LEU A 18 6.919 -15.515 10.867 1.00 52.11 C ATOM 247 CG LEU A 18 5.968 -16.627 11.311 1.00 24.25 C ATOM 248 CD1 LEU A 18 6.701 -17.641 12.177 1.00 71.15 C ATOM 249 CD2 LEU A 18 4.779 -16.045 12.061 1.00 51.43 C ATOM 0 H LEU A 18 9.050 -16.544 11.548 1.00 52.41 H new ATOM 0 HA LEU A 18 7.580 -16.662 9.173 1.00 12.32 H new ATOM 0 HB2 LEU A 18 7.416 -15.115 11.751 1.00 52.11 H new ATOM 0 HB3 LEU A 18 6.326 -14.706 10.441 1.00 52.11 H new ATOM 0 HG LEU A 18 5.597 -17.138 10.422 1.00 24.25 H new ATOM 0 HD11 LEU A 18 6.009 -18.425 12.484 1.00 71.15 H new ATOM 0 HD12 LEU A 18 7.519 -18.082 11.608 1.00 71.15 H new ATOM 0 HD13 LEU A 18 7.101 -17.143 13.061 1.00 71.15 H new ATOM 0 HD21 LEU A 18 4.113 -16.851 12.369 1.00 51.43 H new ATOM 0 HD22 LEU A 18 5.132 -15.509 12.942 1.00 51.43 H new ATOM 0 HD23 LEU A 18 4.239 -15.357 11.410 1.00 51.43 H new HETATM 261 N DSG A 19 9.209 -13.827 9.639 1.00 15.12 N HETATM 262 CA DSG A 19 9.682 -12.624 8.965 1.00 42.25 C HETATM 263 C DSG A 19 10.415 -12.977 7.674 1.00 52.34 C HETATM 264 O DSG A 19 10.357 -12.235 6.692 1.00 65.44 O HETATM 265 CB DSG A 19 8.509 -11.690 8.660 1.00 44.35 C HETATM 266 CG DSG A 19 7.692 -11.365 9.895 1.00 21.51 C HETATM 267 OD1 DSG A 19 8.231 -10.931 10.913 1.00 21.32 O HETATM 268 ND2 DSG A 19 6.384 -11.575 9.810 1.00 35.25 N HETATM 0 HD22 DSG A 19 5.782 -11.375 10.609 1.00 35.25 H new HETATM 0 HD21 DSG A 19 5.981 -11.937 8.946 1.00 35.25 H new HETATM 0 HB3 DSG A 19 8.888 -10.765 8.225 1.00 44.35 H new HETATM 0 HB2 DSG A 19 7.864 -12.153 7.913 1.00 44.35 H new ATOM 274 N LEU A 20 11.103 -14.113 7.682 1.00 4.34 N ATOM 275 CA LEU A 20 11.849 -14.565 6.513 1.00 55.24 C ATOM 276 C LEU A 20 10.935 -14.683 5.297 1.00 35.32 C ATOM 277 O LEU A 20 11.390 -14.617 4.156 1.00 44.15 O ATOM 278 CB LEU A 20 12.515 -15.912 6.797 1.00 12.01 C ATOM 279 CG LEU A 20 13.820 -16.186 6.050 1.00 64.21 C ATOM 280 CD1 LEU A 20 14.912 -15.235 6.516 1.00 71.24 C ATOM 281 CD2 LEU A 20 14.252 -17.632 6.244 1.00 62.52 C ATOM 0 H LEU A 20 11.160 -14.739 8.486 1.00 4.34 H new ATOM 0 HA LEU A 20 12.619 -13.825 6.296 1.00 55.24 H new ATOM 0 HB2 LEU A 20 12.711 -15.979 7.867 1.00 12.01 H new ATOM 0 HB3 LEU A 20 11.807 -16.704 6.553 1.00 12.01 H new ATOM 0 HG LEU A 20 13.649 -16.018 4.987 1.00 64.21 H new ATOM 0 HD11 LEU A 20 15.834 -15.445 5.973 1.00 71.24 H new ATOM 0 HD12 LEU A 20 14.605 -14.207 6.325 1.00 71.24 H new ATOM 0 HD13 LEU A 20 15.081 -15.371 7.584 1.00 71.24 H new ATOM 0 HD21 LEU A 20 15.183 -17.809 5.705 1.00 62.52 H new ATOM 0 HD22 LEU A 20 14.404 -17.827 7.306 1.00 62.52 H new ATOM 0 HD23 LEU A 20 13.479 -18.297 5.860 1.00 62.52 H new ATOM 293 N VAL A 21 9.641 -14.857 5.550 1.00 22.04 N ATOM 294 CA VAL A 21 8.662 -14.981 4.477 1.00 20.23 C ATOM 295 C VAL A 21 8.620 -13.719 3.623 1.00 62.43 C ATOM 296 O VAL A 21 8.255 -13.763 2.447 1.00 24.33 O ATOM 297 CB VAL A 21 7.253 -15.259 5.033 1.00 55.40 C ATOM 298 CG1 VAL A 21 6.245 -15.374 3.900 1.00 53.14 C ATOM 299 CG2 VAL A 21 7.255 -16.519 5.886 1.00 51.55 C ATOM 0 H VAL A 21 9.247 -14.915 6.489 1.00 22.04 H new ATOM 0 HA VAL A 21 8.974 -15.823 3.860 1.00 20.23 H new ATOM 0 HB VAL A 21 6.959 -14.421 5.665 1.00 55.40 H new ATOM 0 HG11 VAL A 21 5.255 -15.570 4.312 1.00 53.14 H new ATOM 0 HG12 VAL A 21 6.224 -14.442 3.335 1.00 53.14 H new ATOM 0 HG13 VAL A 21 6.532 -16.192 3.239 1.00 53.14 H new ATOM 0 HG21 VAL A 21 6.251 -16.700 6.270 1.00 51.55 H new ATOM 0 HG22 VAL A 21 7.570 -17.368 5.280 1.00 51.55 H new ATOM 0 HG23 VAL A 21 7.946 -16.393 6.720 1.00 51.55 H new HETATM 309 N 2TL A 22 8.997 -12.593 4.221 1.00 71.42 N HETATM 310 CA 2TL A 22 9.004 -11.318 3.515 1.00 63.53 C HETATM 311 CB 2TL A 22 7.613 -10.984 2.945 1.00 11.41 C HETATM 312 OG1 2TL A 22 7.637 -9.644 2.439 1.00 34.30 O HETATM 313 CG2 2TL A 22 6.548 -11.075 4.028 1.00 25.31 C HETATM 314 C 2TL A 22 10.018 -11.326 2.376 1.00 23.25 C HETATM 315 O 2TL A 22 9.870 -10.598 1.395 1.00 31.35 O HETATM 0 HG23 2TL A 22 6.527 -12.086 4.434 1.00 25.31 H new HETATM 0 HG22 2TL A 22 6.779 -10.369 4.826 1.00 25.31 H new HETATM 0 HG21 2TL A 22 5.574 -10.835 3.602 1.00 25.31 H new HETATM 0 HG1 2TL A 22 8.440 -9.515 1.892 1.00 34.30 H new HETATM 0 HB 2TL A 22 7.375 -11.697 2.156 1.00 11.41 H new ATOM 322 N ALA A 23 11.049 -12.153 2.514 1.00 24.44 N ATOM 323 CA ALA A 23 12.087 -12.256 1.496 1.00 25.54 C ATOM 324 C ALA A 23 11.485 -12.543 0.125 1.00 2.20 C ATOM 325 O ALA A 23 12.061 -12.188 -0.903 1.00 24.12 O ATOM 326 CB ALA A 23 13.089 -13.339 1.872 1.00 50.35 C ATOM 0 H ALA A 23 11.188 -12.761 3.321 1.00 24.44 H new ATOM 0 HA ALA A 23 12.605 -11.299 1.443 1.00 25.54 H new ATOM 0 HB1 ALA A 23 13.859 -13.405 1.103 1.00 50.35 H new ATOM 0 HB2 ALA A 23 13.551 -13.091 2.828 1.00 50.35 H new ATOM 0 HB3 ALA A 23 12.575 -14.297 1.955 1.00 50.35 H new ATOM 332 N ALA A 24 10.323 -13.187 0.117 1.00 31.43 N ATOM 333 CA ALA A 24 9.642 -13.520 -1.128 1.00 22.11 C ATOM 334 C ALA A 24 9.456 -12.283 -1.999 1.00 52.43 C ATOM 335 O ALA A 24 9.440 -12.371 -3.228 1.00 33.35 O ATOM 336 CB ALA A 24 8.298 -14.171 -0.837 1.00 51.41 C ATOM 0 H ALA A 24 9.833 -13.489 0.959 1.00 31.43 H new ATOM 0 HA ALA A 24 10.264 -14.228 -1.676 1.00 22.11 H new ATOM 0 HB1 ALA A 24 7.801 -14.414 -1.776 1.00 51.41 H new ATOM 0 HB2 ALA A 24 8.453 -15.084 -0.261 1.00 51.41 H new ATOM 0 HB3 ALA A 24 7.676 -13.482 -0.265 1.00 51.41 H new HETATM 342 N 2TL A 25 9.314 -11.128 -1.356 1.00 41.54 N HETATM 343 CA 2TL A 25 9.129 -9.872 -2.073 1.00 10.14 C HETATM 344 CB 2TL A 25 7.902 -9.931 -3.002 1.00 13.34 C HETATM 345 OG1 2TL A 25 7.643 -8.614 -3.501 1.00 11.33 O HETATM 346 CG2 2TL A 25 6.673 -10.414 -2.246 1.00 24.15 C HETATM 347 C 2TL A 25 10.362 -9.523 -2.899 1.00 75.52 C HETATM 348 O 2TL A 25 10.258 -8.892 -3.950 1.00 2.22 O HETATM 0 HG23 2TL A 25 6.859 -11.411 -1.848 1.00 24.15 H new HETATM 0 HG22 2TL A 25 6.459 -9.730 -1.425 1.00 24.15 H new HETATM 0 HG21 2TL A 25 5.819 -10.447 -2.923 1.00 24.15 H new HETATM 0 HG1 2TL A 25 8.456 -8.256 -3.915 1.00 11.33 H new HETATM 0 HB 2TL A 25 8.110 -10.625 -3.816 1.00 13.34 H new ATOM 355 N GLY A 26 11.529 -9.939 -2.417 1.00 71.30 N ATOM 356 CA GLY A 26 12.765 -9.661 -3.124 1.00 41.32 C ATOM 357 C GLY A 26 12.757 -10.199 -4.541 1.00 74.40 C ATOM 358 O GLY A 26 13.516 -9.738 -5.392 1.00 51.42 O ATOM 0 H GLY A 26 11.640 -10.464 -1.549 1.00 71.30 H new ATOM 0 HA2 GLY A 26 12.931 -8.584 -3.149 1.00 41.32 H new ATOM 0 HA3 GLY A 26 13.599 -10.100 -2.577 1.00 41.32 H new ATOM 362 N ALA A 27 11.896 -11.180 -4.794 1.00 65.33 N ATOM 363 CA ALA A 27 11.792 -11.782 -6.118 1.00 23.12 C ATOM 364 C ALA A 27 11.479 -10.730 -7.176 1.00 52.02 C ATOM 365 O ALA A 27 11.775 -10.916 -8.356 1.00 43.54 O ATOM 366 CB ALA A 27 10.728 -12.870 -6.121 1.00 3.23 C ATOM 0 H ALA A 27 11.261 -11.574 -4.100 1.00 65.33 H new ATOM 0 HA ALA A 27 12.755 -12.230 -6.363 1.00 23.12 H new ATOM 0 HB1 ALA A 27 10.661 -13.311 -7.116 1.00 3.23 H new ATOM 0 HB2 ALA A 27 10.995 -13.642 -5.399 1.00 3.23 H new ATOM 0 HB3 ALA A 27 9.765 -12.438 -5.850 1.00 3.23 H new HETATM 372 N DSN A 28 10.877 -9.626 -6.746 1.00 41.41 N HETATM 373 CA DSN A 28 10.526 -8.542 -7.657 1.00 20.21 C HETATM 374 C DSN A 28 11.767 -7.999 -8.359 1.00 71.42 C HETATM 375 O DSN A 28 11.702 -7.554 -9.505 1.00 52.43 O HETATM 376 CB DSN A 28 9.511 -9.028 -8.693 1.00 51.34 C HETATM 377 OG DSN A 28 8.307 -9.443 -8.072 1.00 72.13 O HETATM 0 HG DSN A 28 8.112 -8.857 -7.311 1.00 72.13 H new HETATM 0 HB3 DSN A 28 9.301 -8.228 -9.403 1.00 51.34 H new HETATM 0 HB2 DSN A 28 9.935 -9.856 -9.261 1.00 51.34 H new ATOM 382 N THR A 29 12.899 -8.040 -7.663 1.00 32.11 N ATOM 383 CA THR A 29 14.155 -7.552 -8.217 1.00 61.14 C ATOM 384 C THR A 29 14.762 -8.567 -9.180 1.00 3.44 C ATOM 385 O THR A 29 15.527 -8.207 -10.075 1.00 15.14 O ATOM 386 CB THR A 29 15.176 -7.240 -7.107 1.00 31.33 C ATOM 387 OG1 THR A 29 15.645 -8.458 -6.516 1.00 52.35 O ATOM 388 CG2 THR A 29 14.556 -6.357 -6.035 1.00 10.15 C ATOM 0 H THR A 29 12.971 -8.407 -6.714 1.00 32.11 H new ATOM 0 HA THR A 29 13.926 -6.634 -8.758 1.00 61.14 H new ATOM 0 HB THR A 29 16.015 -6.707 -7.555 1.00 31.33 H new ATOM 0 HG1 THR A 29 14.884 -8.963 -6.161 1.00 52.35 H new ATOM 0 HG21 THR A 29 15.296 -6.150 -5.262 1.00 10.15 H new ATOM 0 HG22 THR A 29 14.226 -5.419 -6.482 1.00 10.15 H new ATOM 0 HG23 THR A 29 13.701 -6.868 -5.592 1.00 10.15 H new ATOM 396 N ALA A 30 14.417 -9.836 -8.990 1.00 12.33 N ATOM 397 CA ALA A 30 14.926 -10.902 -9.843 1.00 41.02 C ATOM 398 C ALA A 30 14.120 -11.005 -11.133 1.00 52.03 C ATOM 399 O ALA A 30 14.626 -11.463 -12.158 1.00 35.23 O ATOM 400 CB ALA A 30 14.906 -12.229 -9.099 1.00 2.23 C ATOM 0 H ALA A 30 13.787 -10.151 -8.252 1.00 12.33 H new ATOM 0 HA ALA A 30 15.956 -10.661 -10.107 1.00 41.02 H new ATOM 0 HB1 ALA A 30 15.289 -13.016 -9.749 1.00 2.23 H new ATOM 0 HB2 ALA A 30 15.531 -12.157 -8.209 1.00 2.23 H new ATOM 0 HB3 ALA A 30 13.883 -12.466 -8.806 1.00 2.23 H new ATOM 406 N SER A 31 12.863 -10.576 -11.076 1.00 32.50 N ATOM 407 CA SER A 31 11.985 -10.625 -12.239 1.00 51.13 C ATOM 408 C SER A 31 12.186 -9.398 -13.123 1.00 51.40 C ATOM 409 O SER A 31 12.617 -8.346 -12.653 1.00 64.20 O ATOM 410 CB SER A 31 10.523 -10.716 -11.798 1.00 11.42 C ATOM 411 OG SER A 31 9.972 -9.427 -11.591 1.00 53.51 O ATOM 0 H SER A 31 12.430 -10.191 -10.237 1.00 32.50 H new ATOM 0 HA SER A 31 12.238 -11.514 -12.817 1.00 51.13 H new ATOM 0 HB2 SER A 31 9.944 -11.245 -12.555 1.00 11.42 H new ATOM 0 HB3 SER A 31 10.453 -11.297 -10.878 1.00 11.42 H new ATOM 0 HG SER A 31 9.037 -9.512 -11.311 1.00 53.51 H new TER 417 SER A 31