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+ -169:sc= 0 (180deg=-0.12) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0525 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 50:sc= 1.14 USER MOD Single : A 25 2TL OG1 : rot 69:sc= 0.412 USER MOD Single : A 28 DSN OG : rot 37:sc= 0.35 USER MOD Single : A 29 THR OG1 : rot -72:sc= 1.32 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.982 -3.199 0.601 1.00 63.13 N ATOM 2 CA ASP A 1 4.109 -4.651 0.564 1.00 74.53 C ATOM 3 C ASP A 1 4.201 -5.153 -0.874 1.00 52.42 C ATOM 4 O ASP A 1 4.964 -6.071 -1.174 1.00 42.50 O ATOM 5 CB ASP A 1 2.920 -5.306 1.270 1.00 64.31 C ATOM 6 CG ASP A 1 2.994 -6.820 1.244 1.00 23.35 C ATOM 7 OD1 ASP A 1 2.531 -7.421 0.252 1.00 42.31 O ATOM 8 OD2 ASP A 1 3.516 -7.405 2.217 1.00 42.24 O ATOM 0 H1 ASP A 1 4.108 -2.864 1.578 1.00 63.13 H new ATOM 0 H2 ASP A 1 4.708 -2.771 -0.008 1.00 63.13 H new ATOM 0 H3 ASP A 1 3.039 -2.924 0.260 1.00 63.13 H new ATOM 0 HA ASP A 1 5.027 -4.924 1.084 1.00 74.53 H new ATOM 0 HB2 ASP A 1 2.882 -4.965 2.304 1.00 64.31 H new ATOM 0 HB3 ASP A 1 1.995 -4.982 0.794 1.00 64.31 H new ATOM 13 N TRP A 2 3.418 -4.545 -1.758 1.00 40.41 N ATOM 14 CA TRP A 2 3.411 -4.930 -3.165 1.00 33.22 C ATOM 15 C TRP A 2 4.778 -4.701 -3.799 1.00 50.32 C ATOM 16 O TRP A 2 5.174 -5.414 -4.722 1.00 54.10 O ATOM 17 CB TRP A 2 2.343 -4.142 -3.925 1.00 60.03 C ATOM 18 CG TRP A 2 2.354 -4.399 -5.402 1.00 33.43 C ATOM 19 CD1 TRP A 2 1.605 -5.319 -6.079 1.00 30.32 C ATOM 20 CD2 TRP A 2 3.154 -3.730 -6.383 1.00 34.05 C ATOM 21 NE1 TRP A 2 1.891 -5.262 -7.421 1.00 62.05 N ATOM 22 CE2 TRP A 2 2.837 -4.295 -7.634 1.00 4.42 C ATOM 23 CE3 TRP A 2 4.104 -2.707 -6.326 1.00 63.50 C ATOM 24 CZ2 TRP A 2 3.440 -3.870 -8.815 1.00 71.31 C ATOM 25 CZ3 TRP A 2 4.702 -2.288 -7.499 1.00 54.33 C ATOM 26 CH2 TRP A 2 4.367 -2.868 -8.730 1.00 43.44 C ATOM 0 H TRP A 2 2.780 -3.784 -1.526 1.00 40.41 H new ATOM 0 HA TRP A 2 3.178 -5.993 -3.224 1.00 33.22 H new ATOM 0 HB2 TRP A 2 1.361 -4.397 -3.526 1.00 60.03 H new ATOM 0 HB3 TRP A 2 2.492 -3.077 -3.748 1.00 60.03 H new ATOM 0 HD1 TRP A 2 0.893 -5.992 -5.626 1.00 30.32 H new ATOM 0 HE1 TRP A 2 1.467 -5.846 -8.142 1.00 62.05 H new ATOM 0 HE3 TRP A 2 4.366 -2.252 -5.382 1.00 63.50 H new ATOM 0 HZ2 TRP A 2 3.185 -4.316 -9.765 1.00 71.31 H new ATOM 0 HZ3 TRP A 2 5.440 -1.500 -7.467 1.00 54.33 H new ATOM 0 HH2 TRP A 2 4.851 -2.517 -9.630 1.00 43.44 H new ATOM 37 N THR A 3 5.498 -3.701 -3.299 1.00 55.22 N ATOM 38 CA THR A 3 6.820 -3.377 -3.818 1.00 64.11 C ATOM 39 C THR A 3 7.830 -4.463 -3.465 1.00 63.01 C ATOM 40 O THR A 3 7.912 -4.900 -2.317 1.00 13.03 O ATOM 41 CB THR A 3 7.323 -2.027 -3.272 1.00 62.41 C ATOM 42 OG1 THR A 3 6.913 -1.867 -1.910 1.00 11.44 O ATOM 43 CG2 THR A 3 6.790 -0.873 -4.107 1.00 73.22 C ATOM 0 H THR A 3 5.187 -3.102 -2.535 1.00 55.22 H new ATOM 0 HA THR A 3 6.726 -3.310 -4.902 1.00 64.11 H new ATOM 0 HB THR A 3 8.412 -2.021 -3.326 1.00 62.41 H new ATOM 0 HG1 THR A 3 7.238 -1.007 -1.569 1.00 11.44 H new ATOM 0 HG21 THR A 3 7.159 0.070 -3.702 1.00 73.22 H new ATOM 0 HG22 THR A 3 7.129 -0.983 -5.137 1.00 73.22 H new ATOM 0 HG23 THR A 3 5.700 -0.878 -4.081 1.00 73.22 H new ATOM 51 N CYS A 4 8.599 -4.895 -4.459 1.00 62.00 N ATOM 52 CA CYS A 4 9.605 -5.930 -4.254 1.00 70.30 C ATOM 53 C CYS A 4 10.715 -5.435 -3.331 1.00 71.32 C ATOM 54 O CYS A 4 11.394 -6.229 -2.679 1.00 51.43 O ATOM 55 CB CYS A 4 10.198 -6.367 -5.595 1.00 4.11 C ATOM 56 SG CYS A 4 9.171 -7.561 -6.509 1.00 74.04 S ATOM 0 H CYS A 4 8.544 -4.544 -5.415 1.00 62.00 H new ATOM 0 HA CYS A 4 9.120 -6.785 -3.783 1.00 70.30 H new ATOM 0 HB2 CYS A 4 10.351 -5.485 -6.217 1.00 4.11 H new ATOM 0 HB3 CYS A 4 11.179 -6.808 -5.420 1.00 4.11 H new ATOM 61 N TRP A 5 10.892 -4.120 -3.282 1.00 25.13 N ATOM 62 CA TRP A 5 11.920 -3.519 -2.439 1.00 13.04 C ATOM 63 C TRP A 5 11.520 -3.576 -0.968 1.00 75.25 C ATOM 64 O TRP A 5 12.362 -3.776 -0.094 1.00 1.03 O ATOM 65 CB TRP A 5 12.167 -2.069 -2.856 1.00 41.45 C ATOM 66 CG TRP A 5 12.894 -1.942 -4.161 1.00 22.01 C ATOM 67 CD1 TRP A 5 14.247 -1.910 -4.345 1.00 60.14 C ATOM 68 CD2 TRP A 5 12.307 -1.829 -5.462 1.00 2.52 C ATOM 69 NE1 TRP A 5 14.536 -1.784 -5.683 1.00 3.43 N ATOM 70 CE2 TRP A 5 13.364 -1.732 -6.389 1.00 34.34 C ATOM 71 CE3 TRP A 5 10.992 -1.801 -5.934 1.00 43.12 C ATOM 72 CZ2 TRP A 5 13.143 -1.609 -7.758 1.00 22.41 C ATOM 73 CZ3 TRP A 5 10.775 -1.679 -7.293 1.00 43.44 C ATOM 74 CH2 TRP A 5 11.846 -1.585 -8.193 1.00 11.15 C ATOM 0 H TRP A 5 10.338 -3.450 -3.815 1.00 25.13 H new ATOM 0 HA TRP A 5 12.840 -4.089 -2.569 1.00 13.04 H new ATOM 0 HB2 TRP A 5 11.210 -1.552 -2.929 1.00 41.45 H new ATOM 0 HB3 TRP A 5 12.742 -1.567 -2.078 1.00 41.45 H new ATOM 0 HD1 TRP A 5 14.981 -1.974 -3.556 1.00 60.14 H new ATOM 0 HE1 TRP A 5 15.472 -1.737 -6.085 1.00 3.43 H new ATOM 0 HE3 TRP A 5 10.160 -1.873 -5.249 1.00 43.12 H new ATOM 0 HZ2 TRP A 5 13.967 -1.535 -8.453 1.00 22.41 H new ATOM 0 HZ3 TRP A 5 9.763 -1.656 -7.669 1.00 43.44 H new ATOM 0 HH2 TRP A 5 11.643 -1.492 -9.250 1.00 11.15 H new ATOM 85 N SER A 6 10.229 -3.400 -0.704 1.00 10.05 N ATOM 86 CA SER A 6 9.718 -3.428 0.662 1.00 22.20 C ATOM 87 C SER A 6 9.982 -4.783 1.313 1.00 51.32 C ATOM 88 O SER A 6 9.988 -4.905 2.538 1.00 25.30 O ATOM 89 CB SER A 6 8.218 -3.127 0.674 1.00 23.13 C ATOM 90 OG SER A 6 7.610 -3.615 1.857 1.00 32.43 O ATOM 0 H SER A 6 9.518 -3.237 -1.417 1.00 10.05 H new ATOM 0 HA SER A 6 10.240 -2.661 1.235 1.00 22.20 H new ATOM 0 HB2 SER A 6 8.059 -2.051 0.597 1.00 23.13 H new ATOM 0 HB3 SER A 6 7.745 -3.583 -0.196 1.00 23.13 H new ATOM 0 HG SER A 6 6.652 -3.409 1.841 1.00 32.43 H new ATOM 96 N CYS A 7 10.199 -5.798 0.484 1.00 60.04 N ATOM 97 CA CYS A 7 10.463 -7.145 0.976 1.00 50.25 C ATOM 98 C CYS A 7 11.826 -7.217 1.657 1.00 23.33 C ATOM 99 O CYS A 7 12.146 -8.200 2.328 1.00 61.04 O ATOM 100 CB CYS A 7 10.402 -8.152 -0.175 1.00 15.33 C ATOM 101 SG CYS A 7 8.711 -8.549 -0.726 1.00 2.13 S ATOM 0 H CYS A 7 10.197 -5.713 -0.532 1.00 60.04 H new ATOM 0 HA CYS A 7 9.696 -7.394 1.709 1.00 50.25 H new ATOM 0 HB2 CYS A 7 10.965 -7.756 -1.020 1.00 15.33 H new ATOM 0 HB3 CYS A 7 10.897 -9.072 0.135 1.00 15.33 H new ATOM 106 N LEU A 8 12.626 -6.171 1.482 1.00 55.12 N ATOM 107 CA LEU A 8 13.955 -6.115 2.080 1.00 11.31 C ATOM 108 C LEU A 8 13.868 -6.143 3.603 1.00 44.23 C ATOM 109 O LEU A 8 14.782 -6.616 4.278 1.00 4.33 O ATOM 110 CB LEU A 8 14.689 -4.853 1.623 1.00 55.33 C ATOM 111 CG LEU A 8 14.305 -3.557 2.338 1.00 11.10 C ATOM 112 CD1 LEU A 8 15.181 -3.344 3.563 1.00 14.01 C ATOM 113 CD2 LEU A 8 14.414 -2.372 1.390 1.00 41.23 C ATOM 0 H LEU A 8 12.377 -5.350 0.931 1.00 55.12 H new ATOM 0 HA LEU A 8 14.512 -6.992 1.750 1.00 11.31 H new ATOM 0 HB2 LEU A 8 15.759 -5.012 1.753 1.00 55.33 H new ATOM 0 HB3 LEU A 8 14.513 -4.721 0.555 1.00 55.33 H new ATOM 0 HG LEU A 8 13.269 -3.639 2.667 1.00 11.10 H new ATOM 0 HD11 LEU A 8 14.893 -2.417 4.059 1.00 14.01 H new ATOM 0 HD12 LEU A 8 15.053 -4.179 4.252 1.00 14.01 H new ATOM 0 HD13 LEU A 8 16.225 -3.283 3.257 1.00 14.01 H new ATOM 0 HD21 LEU A 8 14.137 -1.458 1.916 1.00 41.23 H new ATOM 0 HD22 LEU A 8 15.439 -2.287 1.030 1.00 41.23 H new ATOM 0 HD23 LEU A 8 13.744 -2.521 0.543 1.00 41.23 H new ATOM 125 N VAL A 9 12.762 -5.635 4.137 1.00 3.20 N ATOM 126 CA VAL A 9 12.554 -5.605 5.580 1.00 44.42 C ATOM 127 C VAL A 9 12.442 -7.015 6.149 1.00 41.45 C ATOM 128 O VAL A 9 12.704 -7.242 7.330 1.00 33.11 O ATOM 129 CB VAL A 9 11.286 -4.812 5.948 1.00 71.04 C ATOM 130 CG1 VAL A 9 10.046 -5.509 5.409 1.00 52.55 C ATOM 131 CG2 VAL A 9 11.191 -4.628 7.455 1.00 45.03 C ATOM 0 H VAL A 9 11.996 -5.239 3.592 1.00 3.20 H new ATOM 0 HA VAL A 9 13.422 -5.109 6.014 1.00 44.42 H new ATOM 0 HB VAL A 9 11.349 -3.826 5.488 1.00 71.04 H new ATOM 0 HG11 VAL A 9 9.160 -4.935 5.679 1.00 52.55 H new ATOM 0 HG12 VAL A 9 10.114 -5.584 4.324 1.00 52.55 H new ATOM 0 HG13 VAL A 9 9.975 -6.508 5.838 1.00 52.55 H new ATOM 0 HG21 VAL A 9 10.289 -4.066 7.697 1.00 45.03 H new ATOM 0 HG22 VAL A 9 11.151 -5.604 7.939 1.00 45.03 H new ATOM 0 HG23 VAL A 9 12.065 -4.082 7.811 1.00 45.03 H new ATOM 141 N CYS A 10 12.052 -7.960 5.300 1.00 53.42 N ATOM 142 CA CYS A 10 11.904 -9.349 5.716 1.00 3.24 C ATOM 143 C CYS A 10 13.259 -9.959 6.065 1.00 51.12 C ATOM 144 O CYS A 10 13.346 -10.880 6.876 1.00 22.01 O ATOM 145 CB CYS A 10 11.234 -10.166 4.611 1.00 73.44 C ATOM 146 SG CYS A 10 9.474 -9.769 4.355 1.00 23.22 S ATOM 0 H CYS A 10 11.833 -7.788 4.319 1.00 53.42 H new ATOM 0 HA CYS A 10 11.275 -9.371 6.606 1.00 3.24 H new ATOM 0 HB2 CYS A 10 11.772 -10.003 3.677 1.00 73.44 H new ATOM 0 HB3 CYS A 10 11.325 -11.225 4.851 1.00 73.44 H new ATOM 151 N ALA A 11 14.313 -9.438 5.446 1.00 41.24 N ATOM 152 CA ALA A 11 15.663 -9.929 5.691 1.00 3.14 C ATOM 153 C ALA A 11 16.102 -9.635 7.122 1.00 21.51 C ATOM 154 O ALA A 11 17.093 -10.185 7.603 1.00 72.25 O ATOM 155 CB ALA A 11 16.638 -9.310 4.701 1.00 65.22 C ATOM 0 H ALA A 11 14.258 -8.675 4.771 1.00 41.24 H new ATOM 0 HA ALA A 11 15.660 -11.010 5.553 1.00 3.14 H new ATOM 0 HB1 ALA A 11 17.642 -9.686 4.896 1.00 65.22 H new ATOM 0 HB2 ALA A 11 16.342 -9.574 3.686 1.00 65.22 H new ATOM 0 HB3 ALA A 11 16.629 -8.226 4.811 1.00 65.22 H new ATOM 161 N ALA A 12 15.359 -8.765 7.797 1.00 33.24 N ATOM 162 CA ALA A 12 15.671 -8.400 9.174 1.00 73.04 C ATOM 163 C ALA A 12 15.372 -9.551 10.128 1.00 11.03 C ATOM 164 O ALA A 12 15.833 -9.560 11.270 1.00 10.21 O ATOM 165 CB ALA A 12 14.891 -7.159 9.580 1.00 13.51 C ATOM 0 H ALA A 12 14.537 -8.299 7.413 1.00 33.24 H new ATOM 0 HA ALA A 12 16.737 -8.181 9.234 1.00 73.04 H new ATOM 0 HB1 ALA A 12 15.133 -6.898 10.610 1.00 13.51 H new ATOM 0 HB2 ALA A 12 15.157 -6.331 8.923 1.00 13.51 H new ATOM 0 HB3 ALA A 12 13.822 -7.358 9.498 1.00 13.51 H new ATOM 171 N CYS A 13 14.597 -10.521 9.654 1.00 0.21 N ATOM 172 CA CYS A 13 14.235 -11.677 10.465 1.00 1.34 C ATOM 173 C CYS A 13 15.409 -12.644 10.589 1.00 41.23 C ATOM 174 O CYS A 13 15.699 -13.405 9.666 1.00 31.41 O ATOM 175 CB CYS A 13 13.029 -12.396 9.857 1.00 5.20 C ATOM 176 SG CYS A 13 11.462 -11.479 10.010 1.00 64.45 S ATOM 0 H CYS A 13 14.207 -10.529 8.711 1.00 0.21 H new ATOM 0 HA CYS A 13 13.973 -11.322 11.462 1.00 1.34 H new ATOM 0 HB2 CYS A 13 13.226 -12.584 8.802 1.00 5.20 H new ATOM 0 HB3 CYS A 13 12.918 -13.367 10.339 1.00 5.20 H new ATOM 181 N SER A 14 16.081 -12.607 11.735 1.00 32.31 N ATOM 182 CA SER A 14 17.225 -13.478 11.978 1.00 3.55 C ATOM 183 C SER A 14 16.956 -14.413 13.153 1.00 61.51 C ATOM 184 O SER A 14 17.420 -15.553 13.172 1.00 25.44 O ATOM 185 CB SER A 14 18.478 -12.643 12.253 1.00 31.22 C ATOM 186 OG SER A 14 18.161 -11.477 12.993 1.00 5.23 O ATOM 0 H SER A 14 15.853 -11.984 12.510 1.00 32.31 H new ATOM 0 HA SER A 14 17.387 -14.082 11.085 1.00 3.55 H new ATOM 0 HB2 SER A 14 19.204 -13.241 12.804 1.00 31.22 H new ATOM 0 HB3 SER A 14 18.946 -12.363 11.310 1.00 31.22 H new ATOM 0 HG SER A 14 18.978 -10.962 13.157 1.00 5.23 H new ATOM 192 N VAL A 15 16.202 -13.923 14.132 1.00 41.14 N ATOM 193 CA VAL A 15 15.869 -14.714 15.310 1.00 21.30 C ATOM 194 C VAL A 15 14.689 -15.639 15.035 1.00 32.33 C ATOM 195 O VAL A 15 14.469 -16.611 15.757 1.00 33.12 O ATOM 196 CB VAL A 15 15.533 -13.814 16.514 1.00 75.22 C ATOM 197 CG1 VAL A 15 15.341 -14.651 17.769 1.00 31.14 C ATOM 198 CG2 VAL A 15 16.621 -12.771 16.719 1.00 34.12 C ATOM 0 H VAL A 15 15.810 -12.981 14.132 1.00 41.14 H new ATOM 0 HA VAL A 15 16.748 -15.313 15.548 1.00 21.30 H new ATOM 0 HB VAL A 15 14.598 -13.294 16.307 1.00 75.22 H new ATOM 0 HG11 VAL A 15 15.104 -13.998 18.609 1.00 31.14 H new ATOM 0 HG12 VAL A 15 14.523 -15.355 17.615 1.00 31.14 H new ATOM 0 HG13 VAL A 15 16.258 -15.201 17.984 1.00 31.14 H new ATOM 0 HG21 VAL A 15 16.367 -12.144 17.574 1.00 34.12 H new ATOM 0 HG22 VAL A 15 17.573 -13.269 16.904 1.00 34.12 H new ATOM 0 HG23 VAL A 15 16.704 -12.151 15.826 1.00 34.12 H new ATOM 208 N GLU A 16 13.933 -15.330 13.986 1.00 1.23 N ATOM 209 CA GLU A 16 12.774 -16.134 13.617 1.00 64.14 C ATOM 210 C GLU A 16 12.638 -16.227 12.100 1.00 52.45 C ATOM 211 O GLU A 16 13.170 -15.393 11.365 1.00 70.21 O ATOM 212 CB GLU A 16 11.500 -15.539 14.219 1.00 33.51 C ATOM 213 CG GLU A 16 10.419 -16.571 14.496 1.00 0.15 C ATOM 214 CD GLU A 16 10.774 -17.493 15.647 1.00 40.13 C ATOM 215 OE1 GLU A 16 10.524 -17.113 16.810 1.00 43.41 O ATOM 216 OE2 GLU A 16 11.301 -18.594 15.384 1.00 4.13 O ATOM 0 H GLU A 16 14.102 -14.529 13.377 1.00 1.23 H new ATOM 0 HA GLU A 16 12.919 -17.139 14.014 1.00 64.14 H new ATOM 0 HB2 GLU A 16 11.751 -15.029 15.149 1.00 33.51 H new ATOM 0 HB3 GLU A 16 11.105 -14.784 13.539 1.00 33.51 H new ATOM 0 HG2 GLU A 16 9.483 -16.060 14.720 1.00 0.15 H new ATOM 0 HG3 GLU A 16 10.251 -17.165 13.598 1.00 0.15 H new ATOM 223 N LEU A 17 11.922 -17.246 11.637 1.00 10.50 N ATOM 224 CA LEU A 17 11.715 -17.449 10.207 1.00 10.43 C ATOM 225 C LEU A 17 10.444 -16.749 9.736 1.00 31.34 C ATOM 226 O LEU A 17 10.185 -16.650 8.536 1.00 3.11 O ATOM 227 CB LEU A 17 11.636 -18.943 9.891 1.00 73.13 C ATOM 228 CG LEU A 17 12.199 -19.373 8.535 1.00 15.24 C ATOM 229 CD1 LEU A 17 13.705 -19.563 8.619 1.00 0.11 C ATOM 230 CD2 LEU A 17 11.523 -20.651 8.059 1.00 45.55 C ATOM 0 H LEU A 17 11.475 -17.944 12.231 1.00 10.50 H new ATOM 0 HA LEU A 17 12.563 -17.016 9.677 1.00 10.43 H new ATOM 0 HB2 LEU A 17 12.167 -19.488 10.672 1.00 73.13 H new ATOM 0 HB3 LEU A 17 10.591 -19.250 9.942 1.00 73.13 H new ATOM 0 HG LEU A 17 11.993 -18.585 7.810 1.00 15.24 H new ATOM 0 HD11 LEU A 17 14.088 -19.869 7.645 1.00 0.11 H new ATOM 0 HD12 LEU A 17 14.174 -18.625 8.915 1.00 0.11 H new ATOM 0 HD13 LEU A 17 13.934 -20.332 9.357 1.00 0.11 H new ATOM 0 HD21 LEU A 17 11.935 -20.943 7.093 1.00 45.55 H new ATOM 0 HD22 LEU A 17 11.698 -21.447 8.783 1.00 45.55 H new ATOM 0 HD23 LEU A 17 10.451 -20.480 7.959 1.00 45.55 H new ATOM 242 N LEU A 18 9.654 -16.264 10.688 1.00 24.33 N ATOM 243 CA LEU A 18 8.410 -15.571 10.371 1.00 25.33 C ATOM 244 C LEU A 18 8.670 -14.374 9.462 1.00 24.24 C ATOM 245 O LEU A 18 8.159 -14.308 8.345 1.00 21.15 O ATOM 246 CB LEU A 18 7.719 -15.110 11.656 1.00 71.34 C ATOM 247 CG LEU A 18 7.014 -16.199 12.466 1.00 53.51 C ATOM 248 CD1 LEU A 18 6.699 -15.701 13.868 1.00 1.30 C ATOM 249 CD2 LEU A 18 5.743 -16.650 11.761 1.00 41.35 C ATOM 0 H LEU A 18 9.853 -16.338 11.686 1.00 24.33 H new ATOM 0 HA LEU A 18 7.758 -16.268 9.845 1.00 25.33 H new ATOM 0 HB2 LEU A 18 8.463 -14.634 12.295 1.00 71.34 H new ATOM 0 HB3 LEU A 18 6.986 -14.346 11.397 1.00 71.34 H new ATOM 0 HG LEU A 18 7.684 -17.055 12.548 1.00 53.51 H new ATOM 0 HD11 LEU A 18 6.198 -16.489 14.430 1.00 1.30 H new ATOM 0 HD12 LEU A 18 7.625 -15.428 14.374 1.00 1.30 H new ATOM 0 HD13 LEU A 18 6.048 -14.829 13.807 1.00 1.30 H new ATOM 0 HD21 LEU A 18 5.255 -17.425 12.352 1.00 41.35 H new ATOM 0 HD22 LEU A 18 5.069 -15.801 11.648 1.00 41.35 H new ATOM 0 HD23 LEU A 18 5.994 -17.047 10.778 1.00 41.35 H new HETATM 261 N DSG A 19 9.470 -13.431 9.949 1.00 44.00 N HETATM 262 CA DSG A 19 9.801 -12.237 9.179 1.00 32.12 C HETATM 263 C DSG A 19 10.462 -12.609 7.856 1.00 63.14 C HETATM 264 O DSG A 19 10.464 -11.823 6.907 1.00 30.12 O HETATM 265 CB DSG A 19 8.541 -11.409 8.918 1.00 42.14 C HETATM 266 CG DSG A 19 7.574 -11.444 10.085 1.00 54.22 C HETATM 267 OD1 DSG A 19 7.953 -11.190 11.228 1.00 23.11 O HETATM 268 ND2 DSG A 19 6.315 -11.759 9.801 1.00 42.23 N HETATM 0 HD22 DSG A 19 5.619 -11.799 10.545 1.00 42.23 H new HETATM 0 HD21 DSG A 19 6.045 -11.961 8.839 1.00 42.23 H new HETATM 0 HB3 DSG A 19 8.824 -10.376 8.715 1.00 42.14 H new HETATM 0 HB2 DSG A 19 8.042 -11.784 8.025 1.00 42.14 H new ATOM 274 N LEU A 20 11.024 -13.812 7.799 1.00 52.42 N ATOM 275 CA LEU A 20 11.690 -14.289 6.592 1.00 53.24 C ATOM 276 C LEU A 20 10.684 -14.510 5.466 1.00 20.44 C ATOM 277 O LEU A 20 11.056 -14.600 4.296 1.00 15.21 O ATOM 278 CB LEU A 20 12.443 -15.588 6.881 1.00 62.21 C ATOM 279 CG LEU A 20 13.959 -15.544 6.683 1.00 53.35 C ATOM 280 CD1 LEU A 20 14.677 -15.739 8.009 1.00 54.11 C ATOM 281 CD2 LEU A 20 14.396 -16.599 5.677 1.00 42.31 C ATOM 0 H LEU A 20 11.032 -14.475 8.575 1.00 52.42 H new ATOM 0 HA LEU A 20 12.402 -13.527 6.274 1.00 53.24 H new ATOM 0 HB2 LEU A 20 12.240 -15.881 7.911 1.00 62.21 H new ATOM 0 HB3 LEU A 20 12.036 -16.371 6.241 1.00 62.21 H new ATOM 0 HG LEU A 20 14.226 -14.563 6.290 1.00 53.35 H new ATOM 0 HD11 LEU A 20 15.754 -15.705 7.848 1.00 54.11 H new ATOM 0 HD12 LEU A 20 14.388 -14.947 8.699 1.00 54.11 H new ATOM 0 HD13 LEU A 20 14.404 -16.706 8.432 1.00 54.11 H new ATOM 0 HD21 LEU A 20 15.477 -16.553 5.548 1.00 42.31 H new ATOM 0 HD22 LEU A 20 14.115 -17.587 6.041 1.00 42.31 H new ATOM 0 HD23 LEU A 20 13.909 -16.413 4.720 1.00 42.31 H new ATOM 293 N VAL A 21 9.408 -14.596 5.829 1.00 71.24 N ATOM 294 CA VAL A 21 8.348 -14.804 4.849 1.00 13.35 C ATOM 295 C VAL A 21 8.293 -13.656 3.847 1.00 31.41 C ATOM 296 O VAL A 21 7.913 -13.844 2.691 1.00 70.12 O ATOM 297 CB VAL A 21 6.973 -14.941 5.531 1.00 23.41 C ATOM 298 CG1 VAL A 21 6.518 -13.602 6.090 1.00 32.21 C ATOM 299 CG2 VAL A 21 5.948 -15.497 4.554 1.00 20.34 C ATOM 0 H VAL A 21 9.083 -14.525 6.793 1.00 71.24 H new ATOM 0 HA VAL A 21 8.580 -15.731 4.324 1.00 13.35 H new ATOM 0 HB VAL A 21 7.066 -15.641 6.362 1.00 23.41 H new ATOM 0 HG11 VAL A 21 5.545 -13.719 6.568 1.00 32.21 H new ATOM 0 HG12 VAL A 21 7.243 -13.249 6.824 1.00 32.21 H new ATOM 0 HG13 VAL A 21 6.440 -12.877 5.280 1.00 32.21 H new ATOM 0 HG21 VAL A 21 4.983 -15.587 5.052 1.00 20.34 H new ATOM 0 HG22 VAL A 21 5.855 -14.824 3.702 1.00 20.34 H new ATOM 0 HG23 VAL A 21 6.271 -16.479 4.207 1.00 20.34 H new HETATM 309 N 2TL A 22 8.676 -12.465 4.297 1.00 32.55 N HETATM 310 CA 2TL A 22 8.672 -11.287 3.440 1.00 2.12 C HETATM 311 CB 2TL A 22 7.273 -11.024 2.852 1.00 31.22 C HETATM 312 OG1 2TL A 22 7.298 -9.775 2.153 1.00 43.20 O HETATM 313 CG2 2TL A 22 6.229 -10.943 3.955 1.00 12.35 C HETATM 314 C 2TL A 22 9.671 -11.434 2.298 1.00 23.44 C HETATM 315 O 2TL A 22 9.567 -10.754 1.278 1.00 21.22 O HETATM 0 HG23 2TL A 22 6.207 -11.884 4.505 1.00 12.35 H new HETATM 0 HG22 2TL A 22 6.482 -10.130 4.636 1.00 12.35 H new HETATM 0 HG21 2TL A 22 5.249 -10.757 3.516 1.00 12.35 H new HETATM 0 HG1 2TL A 22 8.065 -9.757 1.543 1.00 43.20 H new HETATM 0 HB 2TL A 22 7.013 -11.843 2.181 1.00 31.22 H new ATOM 322 N ALA A 23 10.640 -12.327 2.477 1.00 13.24 N ATOM 323 CA ALA A 23 11.657 -12.564 1.461 1.00 61.21 C ATOM 324 C ALA A 23 11.022 -12.828 0.100 1.00 41.43 C ATOM 325 O ALA A 23 11.616 -12.539 -0.939 1.00 14.41 O ATOM 326 CB ALA A 23 12.545 -13.731 1.866 1.00 64.23 C ATOM 0 H ALA A 23 10.741 -12.898 3.316 1.00 13.24 H new ATOM 0 HA ALA A 23 12.270 -11.666 1.379 1.00 61.21 H new ATOM 0 HB1 ALA A 23 13.300 -13.897 1.098 1.00 64.23 H new ATOM 0 HB2 ALA A 23 13.034 -13.504 2.813 1.00 64.23 H new ATOM 0 HB3 ALA A 23 11.937 -14.629 1.977 1.00 64.23 H new ATOM 332 N ALA A 24 9.813 -13.378 0.113 1.00 73.43 N ATOM 333 CA ALA A 24 9.097 -13.679 -1.121 1.00 21.51 C ATOM 334 C ALA A 24 8.966 -12.438 -1.997 1.00 25.02 C ATOM 335 O ALA A 24 9.022 -12.522 -3.224 1.00 64.02 O ATOM 336 CB ALA A 24 7.723 -14.254 -0.808 1.00 3.45 C ATOM 0 H ALA A 24 9.308 -13.624 0.964 1.00 73.43 H new ATOM 0 HA ALA A 24 9.672 -14.422 -1.673 1.00 21.51 H new ATOM 0 HB1 ALA A 24 7.200 -14.474 -1.739 1.00 3.45 H new ATOM 0 HB2 ALA A 24 7.835 -15.171 -0.230 1.00 3.45 H new ATOM 0 HB3 ALA A 24 7.148 -13.529 -0.231 1.00 3.45 H new HETATM 342 N 2TL A 25 8.791 -11.285 -1.359 1.00 2.13 N HETATM 343 CA 2TL A 25 8.653 -10.026 -2.080 1.00 11.14 C HETATM 344 CB 2TL A 25 7.484 -10.078 -3.082 1.00 4.21 C HETATM 345 OG1 2TL A 25 7.237 -8.752 -3.564 1.00 72.40 O HETATM 346 CG2 2TL A 25 6.220 -10.596 -2.413 1.00 2.22 C HETATM 347 C 2TL A 25 9.934 -9.677 -2.828 1.00 63.21 C HETATM 348 O 2TL A 25 9.905 -8.965 -3.831 1.00 31.02 O HETATM 0 HG23 2TL A 25 6.397 -11.600 -2.029 1.00 2.22 H new HETATM 0 HG22 2TL A 25 5.947 -9.936 -1.590 1.00 2.22 H new HETATM 0 HG21 2TL A 25 5.409 -10.624 -3.140 1.00 2.22 H new HETATM 0 HG1 2TL A 25 7.984 -8.465 -4.129 1.00 72.40 H new HETATM 0 HB 2TL A 25 7.749 -10.749 -3.899 1.00 4.21 H new ATOM 355 N GLY A 26 11.060 -10.184 -2.333 1.00 51.44 N ATOM 356 CA GLY A 26 12.337 -9.914 -2.968 1.00 53.41 C ATOM 357 C GLY A 26 12.406 -10.451 -4.384 1.00 32.44 C ATOM 358 O GLY A 26 13.160 -9.942 -5.212 1.00 22.41 O ATOM 0 H GLY A 26 11.110 -10.776 -1.504 1.00 51.44 H new ATOM 0 HA2 GLY A 26 12.512 -8.838 -2.982 1.00 53.41 H new ATOM 0 HA3 GLY A 26 13.136 -10.359 -2.375 1.00 53.41 H new ATOM 362 N ALA A 27 11.618 -11.485 -4.661 1.00 54.34 N ATOM 363 CA ALA A 27 11.592 -12.092 -5.986 1.00 43.44 C ATOM 364 C ALA A 27 11.240 -11.062 -7.055 1.00 72.51 C ATOM 365 O ALA A 27 11.584 -11.226 -8.226 1.00 32.34 O ATOM 366 CB ALA A 27 10.604 -13.248 -6.018 1.00 62.24 C ATOM 0 H ALA A 27 10.989 -11.920 -3.985 1.00 54.34 H new ATOM 0 HA ALA A 27 12.589 -12.475 -6.203 1.00 43.44 H new ATOM 0 HB1 ALA A 27 10.595 -13.692 -7.014 1.00 62.24 H new ATOM 0 HB2 ALA A 27 10.901 -14.001 -5.288 1.00 62.24 H new ATOM 0 HB3 ALA A 27 9.607 -12.881 -5.775 1.00 62.24 H new HETATM 372 N DSN A 28 10.551 -10.002 -6.645 1.00 23.13 N HETATM 373 CA DSN A 28 10.155 -8.945 -7.567 1.00 12.50 C HETATM 374 C DSN A 28 11.374 -8.337 -8.253 1.00 43.15 C HETATM 375 O DSN A 28 11.310 -7.929 -9.414 1.00 23.22 O HETATM 376 CB DSN A 28 9.184 -9.491 -8.616 1.00 4.11 C HETATM 377 OG DSN A 28 8.019 -10.019 -8.007 1.00 21.04 O HETATM 0 HG DSN A 28 7.772 -9.464 -7.238 1.00 21.04 H new HETATM 0 HB3 DSN A 28 8.908 -8.696 -9.309 1.00 4.11 H new HETATM 0 HB2 DSN A 28 9.676 -10.268 -9.202 1.00 4.11 H new ATOM 382 N THR A 29 12.487 -8.279 -7.528 1.00 32.42 N ATOM 383 CA THR A 29 13.721 -7.721 -8.064 1.00 64.25 C ATOM 384 C THR A 29 14.433 -8.725 -8.965 1.00 55.42 C ATOM 385 O THR A 29 15.197 -8.344 -9.852 1.00 32.54 O ATOM 386 CB THR A 29 14.680 -7.291 -6.938 1.00 13.31 C ATOM 387 OG1 THR A 29 15.100 -8.436 -6.188 1.00 14.33 O ATOM 388 CG2 THR A 29 14.009 -6.289 -6.011 1.00 11.45 C ATOM 0 H THR A 29 12.558 -8.612 -6.567 1.00 32.42 H new ATOM 0 HA THR A 29 13.442 -6.844 -8.649 1.00 64.25 H new ATOM 0 HB THR A 29 15.550 -6.817 -7.392 1.00 13.31 H new ATOM 0 HG1 THR A 29 14.355 -8.758 -5.638 1.00 14.33 H new ATOM 0 HG21 THR A 29 14.705 -5.999 -5.223 1.00 11.45 H new ATOM 0 HG22 THR A 29 13.717 -5.406 -6.580 1.00 11.45 H new ATOM 0 HG23 THR A 29 13.124 -6.742 -5.565 1.00 11.45 H new ATOM 396 N ALA A 30 14.175 -10.008 -8.733 1.00 4.45 N ATOM 397 CA ALA A 30 14.789 -11.066 -9.525 1.00 42.32 C ATOM 398 C ALA A 30 14.025 -11.291 -10.826 1.00 2.14 C ATOM 399 O ALA A 30 14.588 -11.764 -11.813 1.00 53.22 O ATOM 400 CB ALA A 30 14.858 -12.355 -8.721 1.00 72.40 C ATOM 0 H ALA A 30 13.545 -10.340 -8.003 1.00 4.45 H new ATOM 0 HA ALA A 30 15.802 -10.755 -9.778 1.00 42.32 H new ATOM 0 HB1 ALA A 30 15.319 -13.136 -9.325 1.00 72.40 H new ATOM 0 HB2 ALA A 30 15.454 -12.192 -7.823 1.00 72.40 H new ATOM 0 HB3 ALA A 30 13.851 -12.662 -8.438 1.00 72.40 H new ATOM 406 N SER A 31 12.741 -10.950 -10.819 1.00 15.15 N ATOM 407 CA SER A 31 11.898 -11.119 -11.997 1.00 22.43 C ATOM 408 C SER A 31 12.045 -9.933 -12.945 1.00 22.12 C ATOM 409 O SER A 31 11.672 -8.810 -12.612 1.00 12.35 O ATOM 410 CB SER A 31 10.434 -11.278 -11.584 1.00 74.40 C ATOM 411 OG SER A 31 9.665 -11.834 -12.637 1.00 14.03 O ATOM 0 H SER A 31 12.261 -10.555 -10.010 1.00 15.15 H new ATOM 0 HA SER A 31 12.221 -12.020 -12.518 1.00 22.43 H new ATOM 0 HB2 SER A 31 10.368 -11.918 -10.704 1.00 74.40 H new ATOM 0 HB3 SER A 31 10.024 -10.308 -11.303 1.00 74.40 H new ATOM 0 HG SER A 31 8.733 -11.927 -12.348 1.00 14.03 H new TER 417 SER A 31