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= 0.261 (180deg=0.203) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 6 SER OG : rot -80:sc= 1.19 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 2TL OG1 : rot 53:sc= 0.861 USER MOD Single : A 25 2TL OG1 : rot 50:sc= 0.952 USER MOD Single : A 28 DSN OG : rot 60:sc= 0.733 USER MOD Single : A 29 THR OG1 : rot 120:sc= 0.375 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0736 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.935 3.231 -1.884 1.00 34.43 N ATOM 2 CA ASP A 1 3.174 2.154 -2.507 1.00 31.42 C ATOM 3 C ASP A 1 3.920 0.828 -2.398 1.00 64.32 C ATOM 4 O ASP A 1 5.133 0.802 -2.187 1.00 12.53 O ATOM 5 CB ASP A 1 2.898 2.479 -3.976 1.00 11.04 C ATOM 6 CG ASP A 1 4.138 2.354 -4.839 1.00 52.30 C ATOM 7 OD1 ASP A 1 5.254 2.518 -4.303 1.00 12.24 O ATOM 8 OD2 ASP A 1 3.992 2.092 -6.051 1.00 62.20 O ATOM 0 H1 ASP A 1 3.336 4.077 -1.803 1.00 34.43 H new ATOM 0 H2 ASP A 1 4.245 2.934 -0.937 1.00 34.43 H new ATOM 0 H3 ASP A 1 4.767 3.451 -2.468 1.00 34.43 H new ATOM 0 HA ASP A 1 2.225 2.061 -1.979 1.00 31.42 H new ATOM 0 HB2 ASP A 1 2.126 1.809 -4.355 1.00 11.04 H new ATOM 0 HB3 ASP A 1 2.506 3.493 -4.053 1.00 11.04 H new ATOM 13 N TRP A 2 3.188 -0.271 -2.543 1.00 43.23 N ATOM 14 CA TRP A 2 3.781 -1.601 -2.460 1.00 44.33 C ATOM 15 C TRP A 2 4.841 -1.792 -3.539 1.00 64.43 C ATOM 16 O TRP A 2 4.809 -1.135 -4.580 1.00 50.11 O ATOM 17 CB TRP A 2 2.699 -2.673 -2.595 1.00 23.43 C ATOM 18 CG TRP A 2 1.946 -2.598 -3.888 1.00 15.10 C ATOM 19 CD1 TRP A 2 2.364 -3.048 -5.108 1.00 13.22 C ATOM 20 CD2 TRP A 2 0.644 -2.037 -4.090 1.00 34.35 C ATOM 21 NE1 TRP A 2 1.400 -2.801 -6.056 1.00 0.54 N ATOM 22 CE2 TRP A 2 0.335 -2.182 -5.456 1.00 73.33 C ATOM 23 CE3 TRP A 2 -0.292 -1.429 -3.249 1.00 20.05 C ATOM 24 CZ2 TRP A 2 -0.869 -1.740 -5.998 1.00 11.30 C ATOM 25 CZ3 TRP A 2 -1.486 -0.990 -3.788 1.00 31.02 C ATOM 26 CH2 TRP A 2 -1.767 -1.148 -5.152 1.00 3.34 C ATOM 0 H TRP A 2 2.183 -0.267 -2.719 1.00 43.23 H new ATOM 0 HA TRP A 2 4.260 -1.699 -1.486 1.00 44.33 H new ATOM 0 HB2 TRP A 2 3.160 -3.657 -2.508 1.00 23.43 H new ATOM 0 HB3 TRP A 2 1.996 -2.576 -1.768 1.00 23.43 H new ATOM 0 HD1 TRP A 2 3.313 -3.527 -5.300 1.00 13.22 H new ATOM 0 HE1 TRP A 2 1.467 -3.040 -7.045 1.00 0.54 H new ATOM 0 HE3 TRP A 2 -0.086 -1.304 -2.196 1.00 20.05 H new ATOM 0 HZ2 TRP A 2 -1.086 -1.860 -7.049 1.00 11.30 H new ATOM 0 HZ3 TRP A 2 -2.215 -0.517 -3.147 1.00 31.02 H new ATOM 0 HH2 TRP A 2 -2.710 -0.796 -5.543 1.00 3.34 H new ATOM 37 N THR A 3 5.782 -2.697 -3.285 1.00 74.44 N ATOM 38 CA THR A 3 6.852 -2.975 -4.235 1.00 10.42 C ATOM 39 C THR A 3 7.680 -4.176 -3.794 1.00 61.34 C ATOM 40 O THR A 3 7.677 -4.549 -2.621 1.00 11.12 O ATOM 41 CB THR A 3 7.782 -1.759 -4.404 1.00 2.55 C ATOM 42 OG1 THR A 3 8.880 -2.096 -5.259 1.00 30.33 O ATOM 43 CG2 THR A 3 8.309 -1.289 -3.056 1.00 14.22 C ATOM 0 H THR A 3 5.824 -3.250 -2.429 1.00 74.44 H new ATOM 0 HA THR A 3 6.377 -3.196 -5.191 1.00 10.42 H new ATOM 0 HB THR A 3 7.207 -0.950 -4.854 1.00 2.55 H new ATOM 0 HG1 THR A 3 9.465 -1.317 -5.362 1.00 30.33 H new ATOM 0 HG21 THR A 3 8.963 -0.429 -3.201 1.00 14.22 H new ATOM 0 HG22 THR A 3 7.473 -1.005 -2.417 1.00 14.22 H new ATOM 0 HG23 THR A 3 8.869 -2.096 -2.583 1.00 14.22 H new ATOM 51 N CYS A 4 8.390 -4.779 -4.742 1.00 74.44 N ATOM 52 CA CYS A 4 9.224 -5.940 -4.453 1.00 15.43 C ATOM 53 C CYS A 4 10.366 -5.567 -3.512 1.00 40.02 C ATOM 54 O CYS A 4 10.922 -6.424 -2.825 1.00 11.43 O ATOM 55 CB CYS A 4 9.786 -6.526 -5.749 1.00 1.10 C ATOM 56 SG CYS A 4 8.741 -7.817 -6.496 1.00 75.12 S ATOM 0 H CYS A 4 8.404 -4.483 -5.718 1.00 74.44 H new ATOM 0 HA CYS A 4 8.603 -6.690 -3.963 1.00 15.43 H new ATOM 0 HB2 CYS A 4 9.921 -5.720 -6.471 1.00 1.10 H new ATOM 0 HB3 CYS A 4 10.773 -6.943 -5.549 1.00 1.10 H new ATOM 61 N TRP A 5 10.710 -4.285 -3.488 1.00 1.42 N ATOM 62 CA TRP A 5 11.786 -3.798 -2.632 1.00 21.24 C ATOM 63 C TRP A 5 11.355 -3.785 -1.169 1.00 74.24 C ATOM 64 O TRP A 5 12.180 -3.930 -0.268 1.00 0.43 O ATOM 65 CB TRP A 5 12.214 -2.394 -3.063 1.00 34.33 C ATOM 66 CG TRP A 5 13.280 -2.395 -4.116 1.00 73.22 C ATOM 67 CD1 TRP A 5 14.621 -2.223 -3.925 1.00 70.40 C ATOM 68 CD2 TRP A 5 13.093 -2.575 -5.524 1.00 52.33 C ATOM 69 NE1 TRP A 5 15.279 -2.285 -5.130 1.00 22.24 N ATOM 70 CE2 TRP A 5 14.364 -2.501 -6.126 1.00 3.20 C ATOM 71 CE3 TRP A 5 11.976 -2.793 -6.335 1.00 53.41 C ATOM 72 CZ2 TRP A 5 14.546 -2.636 -7.500 1.00 24.03 C ATOM 73 CZ3 TRP A 5 12.158 -2.926 -7.698 1.00 61.33 C ATOM 74 CH2 TRP A 5 13.435 -2.848 -8.270 1.00 22.54 C ATOM 0 H TRP A 5 10.260 -3.564 -4.051 1.00 1.42 H new ATOM 0 HA TRP A 5 12.633 -4.476 -2.736 1.00 21.24 H new ATOM 0 HB2 TRP A 5 11.344 -1.856 -3.438 1.00 34.33 H new ATOM 0 HB3 TRP A 5 12.575 -1.848 -2.191 1.00 34.33 H new ATOM 0 HD1 TRP A 5 15.095 -2.062 -2.968 1.00 70.40 H new ATOM 0 HE1 TRP A 5 16.286 -2.186 -5.261 1.00 22.24 H new ATOM 0 HE3 TRP A 5 10.988 -2.856 -5.904 1.00 53.41 H new ATOM 0 HZ2 TRP A 5 15.529 -2.575 -7.942 1.00 24.03 H new ATOM 0 HZ3 TRP A 5 11.301 -3.093 -8.334 1.00 61.33 H new ATOM 0 HH2 TRP A 5 13.544 -2.957 -9.339 1.00 22.54 H new ATOM 85 N SER A 6 10.057 -3.611 -0.941 1.00 73.43 N ATOM 86 CA SER A 6 9.517 -3.576 0.413 1.00 75.03 C ATOM 87 C SER A 6 9.777 -4.894 1.136 1.00 53.10 C ATOM 88 O SER A 6 9.763 -4.954 2.366 1.00 75.22 O ATOM 89 CB SER A 6 8.014 -3.288 0.378 1.00 63.31 C ATOM 90 OG SER A 6 7.282 -4.443 0.006 1.00 23.20 O ATOM 0 H SER A 6 9.360 -3.492 -1.676 1.00 73.43 H new ATOM 0 HA SER A 6 10.020 -2.777 0.958 1.00 75.03 H new ATOM 0 HB2 SER A 6 7.684 -2.944 1.358 1.00 63.31 H new ATOM 0 HB3 SER A 6 7.811 -2.482 -0.327 1.00 63.31 H new ATOM 0 HG SER A 6 7.318 -4.554 -0.967 1.00 23.20 H new ATOM 96 N CYS A 7 10.014 -5.949 0.363 1.00 3.44 N ATOM 97 CA CYS A 7 10.277 -7.267 0.928 1.00 45.23 C ATOM 98 C CYS A 7 11.633 -7.298 1.627 1.00 22.24 C ATOM 99 O CYS A 7 11.956 -8.251 2.338 1.00 15.04 O ATOM 100 CB CYS A 7 10.233 -8.332 -0.169 1.00 75.42 C ATOM 101 SG CYS A 7 8.577 -9.039 -0.452 1.00 44.12 S ATOM 0 H CYS A 7 10.029 -5.917 -0.656 1.00 3.44 H new ATOM 0 HA CYS A 7 9.503 -7.481 1.665 1.00 45.23 H new ATOM 0 HB2 CYS A 7 10.594 -7.895 -1.100 1.00 75.42 H new ATOM 0 HB3 CYS A 7 10.920 -9.137 0.093 1.00 75.42 H new ATOM 106 N LEU A 8 12.423 -6.250 1.421 1.00 23.41 N ATOM 107 CA LEU A 8 13.745 -6.157 2.032 1.00 12.40 C ATOM 108 C LEU A 8 13.644 -6.182 3.554 1.00 42.12 C ATOM 109 O LEU A 8 14.504 -6.741 4.234 1.00 23.32 O ATOM 110 CB LEU A 8 14.449 -4.877 1.577 1.00 31.02 C ATOM 111 CG LEU A 8 13.999 -3.585 2.259 1.00 13.41 C ATOM 112 CD1 LEU A 8 14.831 -3.320 3.504 1.00 34.35 C ATOM 113 CD2 LEU A 8 14.093 -2.412 1.294 1.00 54.20 C ATOM 0 H LEU A 8 12.172 -5.453 0.836 1.00 23.41 H new ATOM 0 HA LEU A 8 14.329 -7.020 1.711 1.00 12.40 H new ATOM 0 HB2 LEU A 8 15.520 -4.997 1.741 1.00 31.02 H new ATOM 0 HB3 LEU A 8 14.302 -4.767 0.503 1.00 31.02 H new ATOM 0 HG LEU A 8 12.958 -3.700 2.560 1.00 13.41 H new ATOM 0 HD11 LEU A 8 14.496 -2.396 3.976 1.00 34.35 H new ATOM 0 HD12 LEU A 8 14.713 -4.148 4.203 1.00 34.35 H new ATOM 0 HD13 LEU A 8 15.881 -3.226 3.227 1.00 34.35 H new ATOM 0 HD21 LEU A 8 13.769 -1.501 1.796 1.00 54.20 H new ATOM 0 HD22 LEU A 8 15.125 -2.296 0.962 1.00 54.20 H new ATOM 0 HD23 LEU A 8 13.453 -2.598 0.432 1.00 54.20 H new ATOM 125 N VAL A 9 12.587 -5.574 4.082 1.00 12.11 N ATOM 126 CA VAL A 9 12.371 -5.529 5.523 1.00 24.34 C ATOM 127 C VAL A 9 12.122 -6.924 6.085 1.00 35.41 C ATOM 128 O VAL A 9 12.303 -7.167 7.279 1.00 64.04 O ATOM 129 CB VAL A 9 11.181 -4.621 5.885 1.00 20.43 C ATOM 130 CG1 VAL A 9 9.880 -5.215 5.367 1.00 12.14 C ATOM 131 CG2 VAL A 9 11.116 -4.403 7.389 1.00 32.34 C ATOM 0 H VAL A 9 11.866 -5.105 3.533 1.00 12.11 H new ATOM 0 HA VAL A 9 13.278 -5.119 5.966 1.00 24.34 H new ATOM 0 HB VAL A 9 11.326 -3.652 5.407 1.00 20.43 H new ATOM 0 HG11 VAL A 9 9.050 -4.560 5.632 1.00 12.14 H new ATOM 0 HG12 VAL A 9 9.932 -5.315 4.283 1.00 12.14 H new ATOM 0 HG13 VAL A 9 9.725 -6.197 5.815 1.00 12.14 H new ATOM 0 HG21 VAL A 9 10.269 -3.759 7.627 1.00 32.34 H new ATOM 0 HG22 VAL A 9 10.994 -5.363 7.891 1.00 32.34 H new ATOM 0 HG23 VAL A 9 12.038 -3.930 7.728 1.00 32.34 H new ATOM 141 N CYS A 10 11.704 -7.840 5.217 1.00 51.40 N ATOM 142 CA CYS A 10 11.428 -9.212 5.625 1.00 45.11 C ATOM 143 C CYS A 10 12.713 -9.924 6.039 1.00 32.41 C ATOM 144 O CYS A 10 12.680 -10.899 6.789 1.00 34.33 O ATOM 145 CB CYS A 10 10.751 -9.978 4.487 1.00 64.31 C ATOM 146 SG CYS A 10 9.273 -10.913 4.996 1.00 24.34 S ATOM 0 H CYS A 10 11.549 -7.656 4.226 1.00 51.40 H new ATOM 0 HA CYS A 10 10.757 -9.182 6.483 1.00 45.11 H new ATOM 0 HB2 CYS A 10 10.470 -9.272 3.705 1.00 64.31 H new ATOM 0 HB3 CYS A 10 11.472 -10.669 4.049 1.00 64.31 H new ATOM 151 N ALA A 11 13.843 -9.430 5.545 1.00 40.22 N ATOM 152 CA ALA A 11 15.138 -10.017 5.865 1.00 42.10 C ATOM 153 C ALA A 11 15.510 -9.764 7.322 1.00 23.41 C ATOM 154 O ALA A 11 16.481 -10.324 7.830 1.00 3.04 O ATOM 155 CB ALA A 11 16.212 -9.463 4.940 1.00 11.33 C ATOM 0 H ALA A 11 13.888 -8.624 4.921 1.00 40.22 H new ATOM 0 HA ALA A 11 15.067 -11.095 5.717 1.00 42.10 H new ATOM 0 HB1 ALA A 11 17.174 -9.910 5.190 1.00 11.33 H new ATOM 0 HB2 ALA A 11 15.960 -9.700 3.906 1.00 11.33 H new ATOM 0 HB3 ALA A 11 16.273 -8.381 5.060 1.00 11.33 H new ATOM 161 N ALA A 12 14.732 -8.918 7.988 1.00 3.35 N ATOM 162 CA ALA A 12 14.980 -8.592 9.388 1.00 71.44 C ATOM 163 C ALA A 12 14.642 -9.772 10.294 1.00 40.45 C ATOM 164 O ALA A 12 14.914 -9.743 11.494 1.00 22.31 O ATOM 165 CB ALA A 12 14.178 -7.365 9.794 1.00 35.20 C ATOM 0 H ALA A 12 13.925 -8.446 7.581 1.00 3.35 H new ATOM 0 HA ALA A 12 16.041 -8.372 9.502 1.00 71.44 H new ATOM 0 HB1 ALA A 12 14.373 -7.133 10.841 1.00 35.20 H new ATOM 0 HB2 ALA A 12 14.471 -6.518 9.174 1.00 35.20 H new ATOM 0 HB3 ALA A 12 13.115 -7.564 9.658 1.00 35.20 H new ATOM 171 N CYS A 13 14.047 -10.807 9.712 1.00 72.35 N ATOM 172 CA CYS A 13 13.670 -11.997 10.466 1.00 43.50 C ATOM 173 C CYS A 13 14.899 -12.834 10.810 1.00 13.24 C ATOM 174 O CYS A 13 15.188 -13.831 10.149 1.00 22.15 O ATOM 175 CB CYS A 13 12.673 -12.838 9.667 1.00 23.41 C ATOM 176 SG CYS A 13 10.935 -12.596 10.156 1.00 4.41 S ATOM 0 H CYS A 13 13.815 -10.846 8.719 1.00 72.35 H new ATOM 0 HA CYS A 13 13.200 -11.675 11.395 1.00 43.50 H new ATOM 0 HB2 CYS A 13 12.778 -12.598 8.609 1.00 23.41 H new ATOM 0 HB3 CYS A 13 12.928 -13.891 9.782 1.00 23.41 H new ATOM 181 N SER A 14 15.617 -12.421 11.850 1.00 40.23 N ATOM 182 CA SER A 14 16.816 -13.130 12.280 1.00 21.04 C ATOM 183 C SER A 14 16.536 -13.962 13.528 1.00 63.51 C ATOM 184 O SER A 14 17.119 -15.030 13.720 1.00 43.40 O ATOM 185 CB SER A 14 17.948 -12.139 12.558 1.00 63.20 C ATOM 186 OG SER A 14 17.567 -11.191 13.539 1.00 13.41 O ATOM 0 H SER A 14 15.389 -11.599 12.410 1.00 40.23 H new ATOM 0 HA SER A 14 17.119 -13.801 11.477 1.00 21.04 H new ATOM 0 HB2 SER A 14 18.833 -12.679 12.894 1.00 63.20 H new ATOM 0 HB3 SER A 14 18.219 -11.624 11.636 1.00 63.20 H new ATOM 0 HG SER A 14 18.308 -10.570 13.700 1.00 13.41 H new ATOM 192 N VAL A 15 15.639 -13.466 14.374 1.00 62.10 N ATOM 193 CA VAL A 15 15.280 -14.163 15.603 1.00 31.11 C ATOM 194 C VAL A 15 14.219 -15.227 15.342 1.00 43.41 C ATOM 195 O VAL A 15 14.024 -16.134 16.150 1.00 3.20 O ATOM 196 CB VAL A 15 14.757 -13.184 16.671 1.00 24.23 C ATOM 197 CG1 VAL A 15 14.518 -13.908 17.988 1.00 43.23 C ATOM 198 CG2 VAL A 15 15.731 -12.030 16.857 1.00 14.11 C ATOM 0 H VAL A 15 15.147 -12.584 14.231 1.00 62.10 H new ATOM 0 HA VAL A 15 16.187 -14.641 15.972 1.00 31.11 H new ATOM 0 HB VAL A 15 13.805 -12.776 16.331 1.00 24.23 H new ATOM 0 HG11 VAL A 15 14.149 -13.200 18.730 1.00 43.23 H new ATOM 0 HG12 VAL A 15 13.781 -14.697 17.841 1.00 43.23 H new ATOM 0 HG13 VAL A 15 15.453 -14.346 18.338 1.00 43.23 H new ATOM 0 HG21 VAL A 15 15.346 -11.348 17.615 1.00 14.11 H new ATOM 0 HG22 VAL A 15 16.698 -12.418 17.176 1.00 14.11 H new ATOM 0 HG23 VAL A 15 15.847 -11.496 15.914 1.00 14.11 H new ATOM 208 N GLU A 16 13.537 -15.108 14.207 1.00 20.10 N ATOM 209 CA GLU A 16 12.495 -16.060 13.840 1.00 64.13 C ATOM 210 C GLU A 16 12.525 -16.348 12.341 1.00 23.15 C ATOM 211 O GLU A 16 12.319 -15.453 11.521 1.00 2.42 O ATOM 212 CB GLU A 16 11.119 -15.524 14.240 1.00 43.33 C ATOM 213 CG GLU A 16 10.863 -15.562 15.737 1.00 52.21 C ATOM 214 CD GLU A 16 9.396 -15.392 16.082 1.00 60.30 C ATOM 215 OE1 GLU A 16 8.578 -16.209 15.609 1.00 12.13 O ATOM 216 OE2 GLU A 16 9.066 -14.444 16.824 1.00 43.41 O ATOM 0 H GLU A 16 13.687 -14.363 13.527 1.00 20.10 H new ATOM 0 HA GLU A 16 12.684 -16.990 14.375 1.00 64.13 H new ATOM 0 HB2 GLU A 16 11.023 -14.496 13.889 1.00 43.33 H new ATOM 0 HB3 GLU A 16 10.350 -16.107 13.733 1.00 43.33 H new ATOM 0 HG2 GLU A 16 11.219 -16.510 16.139 1.00 52.21 H new ATOM 0 HG3 GLU A 16 11.440 -14.774 16.221 1.00 52.21 H new ATOM 223 N LEU A 17 12.784 -17.603 11.992 1.00 71.24 N ATOM 224 CA LEU A 17 12.842 -18.011 10.592 1.00 13.10 C ATOM 225 C LEU A 17 11.501 -17.781 9.902 1.00 31.21 C ATOM 226 O LEU A 17 11.424 -17.727 8.674 1.00 53.30 O ATOM 227 CB LEU A 17 13.237 -19.485 10.486 1.00 41.23 C ATOM 228 CG LEU A 17 14.313 -19.818 9.452 1.00 61.15 C ATOM 229 CD1 LEU A 17 13.811 -19.527 8.046 1.00 40.41 C ATOM 230 CD2 LEU A 17 15.588 -19.037 9.737 1.00 34.33 C ATOM 0 H LEU A 17 12.957 -18.356 12.658 1.00 71.24 H new ATOM 0 HA LEU A 17 13.596 -17.402 10.092 1.00 13.10 H new ATOM 0 HB2 LEU A 17 13.585 -19.819 11.464 1.00 41.23 H new ATOM 0 HB3 LEU A 17 12.344 -20.064 10.251 1.00 41.23 H new ATOM 0 HG LEU A 17 14.539 -20.882 9.522 1.00 61.15 H new ATOM 0 HD11 LEU A 17 14.590 -19.770 7.324 1.00 40.41 H new ATOM 0 HD12 LEU A 17 12.927 -20.131 7.843 1.00 40.41 H new ATOM 0 HD13 LEU A 17 13.555 -18.471 7.962 1.00 40.41 H new ATOM 0 HD21 LEU A 17 16.342 -19.287 8.991 1.00 34.33 H new ATOM 0 HD22 LEU A 17 15.377 -17.968 9.696 1.00 34.33 H new ATOM 0 HD23 LEU A 17 15.959 -19.296 10.729 1.00 34.33 H new ATOM 242 N LEU A 18 10.447 -17.645 10.699 1.00 20.23 N ATOM 243 CA LEU A 18 9.108 -17.419 10.166 1.00 43.42 C ATOM 244 C LEU A 18 9.066 -16.148 9.323 1.00 71.12 C ATOM 245 O LEU A 18 8.501 -16.135 8.230 1.00 32.12 O ATOM 246 CB LEU A 18 8.093 -17.322 11.306 1.00 41.10 C ATOM 247 CG LEU A 18 7.648 -18.648 11.923 1.00 63.41 C ATOM 248 CD1 LEU A 18 8.535 -19.012 13.104 1.00 51.31 C ATOM 249 CD2 LEU A 18 6.190 -18.575 12.351 1.00 31.01 C ATOM 0 H LEU A 18 10.494 -17.687 11.717 1.00 20.23 H new ATOM 0 HA LEU A 18 8.849 -18.265 9.529 1.00 43.42 H new ATOM 0 HB2 LEU A 18 8.520 -16.703 12.095 1.00 41.10 H new ATOM 0 HB3 LEU A 18 7.210 -16.802 10.936 1.00 41.10 H new ATOM 0 HG LEU A 18 7.745 -19.428 11.168 1.00 63.41 H new ATOM 0 HD11 LEU A 18 8.203 -19.959 13.530 1.00 51.31 H new ATOM 0 HD12 LEU A 18 9.567 -19.108 12.768 1.00 51.31 H new ATOM 0 HD13 LEU A 18 8.471 -18.231 13.861 1.00 51.31 H new ATOM 0 HD21 LEU A 18 5.891 -19.528 12.788 1.00 31.01 H new ATOM 0 HD22 LEU A 18 6.067 -17.783 13.089 1.00 31.01 H new ATOM 0 HD23 LEU A 18 5.566 -18.362 11.483 1.00 31.01 H new HETATM 261 N DSG A 19 9.670 -15.082 9.838 1.00 55.11 N HETATM 262 CA DSG A 19 9.703 -13.807 9.131 1.00 0.41 C HETATM 263 C DSG A 19 10.474 -13.931 7.820 1.00 32.24 C HETATM 264 O DSG A 19 10.268 -13.151 6.890 1.00 71.13 O HETATM 265 CB DSG A 19 8.281 -13.316 8.855 1.00 54.54 C HETATM 266 CG DSG A 19 7.347 -13.560 10.024 1.00 31.13 C HETATM 267 OD1 DSG A 19 7.710 -13.339 11.180 1.00 51.44 O HETATM 268 ND2 DSG A 19 6.136 -14.019 9.729 1.00 63.13 N HETATM 0 HD22 DSG A 19 5.464 -14.202 10.475 1.00 63.13 H new HETATM 0 HD21 DSG A 19 5.878 -14.189 8.757 1.00 63.13 H new HETATM 0 HB3 DSG A 19 8.305 -12.250 8.630 1.00 54.54 H new HETATM 0 HB2 DSG A 19 7.891 -13.820 7.971 1.00 54.54 H new ATOM 274 N LEU A 20 11.362 -14.916 7.755 1.00 64.54 N ATOM 275 CA LEU A 20 12.165 -15.144 6.558 1.00 4.10 C ATOM 276 C LEU A 20 11.276 -15.377 5.341 1.00 34.13 C ATOM 277 O LEU A 20 11.701 -15.185 4.202 1.00 31.40 O ATOM 278 CB LEU A 20 13.093 -16.343 6.763 1.00 43.42 C ATOM 279 CG LEU A 20 14.499 -16.212 6.174 1.00 15.02 C ATOM 280 CD1 LEU A 20 14.431 -16.046 4.664 1.00 43.00 C ATOM 281 CD2 LEU A 20 15.236 -15.042 6.809 1.00 50.11 C ATOM 0 H LEU A 20 11.545 -15.570 8.516 1.00 64.54 H new ATOM 0 HA LEU A 20 12.767 -14.253 6.380 1.00 4.10 H new ATOM 0 HB2 LEU A 20 13.185 -16.527 7.833 1.00 43.42 H new ATOM 0 HB3 LEU A 20 12.619 -17.223 6.328 1.00 43.42 H new ATOM 0 HG LEU A 20 15.052 -17.126 6.394 1.00 15.02 H new ATOM 0 HD11 LEU A 20 15.440 -15.954 4.262 1.00 43.00 H new ATOM 0 HD12 LEU A 20 13.943 -16.916 4.224 1.00 43.00 H new ATOM 0 HD13 LEU A 20 13.861 -15.149 4.422 1.00 43.00 H new ATOM 0 HD21 LEU A 20 16.234 -14.964 6.378 1.00 50.11 H new ATOM 0 HD22 LEU A 20 14.686 -14.120 6.620 1.00 50.11 H new ATOM 0 HD23 LEU A 20 15.316 -15.203 7.884 1.00 50.11 H new ATOM 293 N VAL A 21 10.037 -15.790 5.591 1.00 70.12 N ATOM 294 CA VAL A 21 9.085 -16.046 4.516 1.00 24.22 C ATOM 295 C VAL A 21 8.814 -14.782 3.709 1.00 5.51 C ATOM 296 O VAL A 21 8.434 -14.847 2.540 1.00 52.23 O ATOM 297 CB VAL A 21 7.752 -16.588 5.065 1.00 52.44 C ATOM 298 CG1 VAL A 21 7.011 -15.504 5.833 1.00 21.13 C ATOM 299 CG2 VAL A 21 6.893 -17.132 3.933 1.00 31.23 C ATOM 0 H VAL A 21 9.669 -15.954 6.528 1.00 70.12 H new ATOM 0 HA VAL A 21 9.535 -16.798 3.867 1.00 24.22 H new ATOM 0 HB VAL A 21 7.967 -17.405 5.753 1.00 52.44 H new ATOM 0 HG11 VAL A 21 6.072 -15.905 6.213 1.00 21.13 H new ATOM 0 HG12 VAL A 21 7.625 -15.165 6.667 1.00 21.13 H new ATOM 0 HG13 VAL A 21 6.805 -14.664 5.169 1.00 21.13 H new ATOM 0 HG21 VAL A 21 5.955 -17.511 4.338 1.00 31.23 H new ATOM 0 HG22 VAL A 21 6.684 -16.335 3.219 1.00 31.23 H new ATOM 0 HG23 VAL A 21 7.424 -17.940 3.430 1.00 31.23 H new HETATM 309 N 2TL A 22 9.014 -13.629 4.341 1.00 54.22 N HETATM 310 CA 2TL A 22 8.793 -12.348 3.682 1.00 54.13 C HETATM 311 CB 2TL A 22 7.352 -12.231 3.149 1.00 31.32 C HETATM 312 OG1 2TL A 22 7.136 -10.887 2.705 1.00 63.21 O HETATM 313 CG2 2TL A 22 6.343 -12.550 4.243 1.00 44.43 C HETATM 314 C 2TL A 22 9.767 -12.149 2.526 1.00 11.34 C HETATM 315 O 2TL A 22 9.506 -11.371 1.609 1.00 72.32 O HETATM 0 HG23 2TL A 22 6.503 -13.567 4.601 1.00 44.43 H new HETATM 0 HG22 2TL A 22 6.469 -11.851 5.070 1.00 44.43 H new HETATM 0 HG21 2TL A 22 5.333 -12.461 3.843 1.00 44.43 H new HETATM 0 HG1 2TL A 22 7.843 -10.633 2.076 1.00 63.21 H new HETATM 0 HB 2TL A 22 7.220 -12.939 2.331 1.00 31.32 H new ATOM 322 N ALA A 23 10.891 -12.855 2.578 1.00 22.41 N ATOM 323 CA ALA A 23 11.904 -12.757 1.535 1.00 42.24 C ATOM 324 C ALA A 23 11.303 -13.026 0.159 1.00 4.11 C ATOM 325 O ALA A 23 11.816 -12.554 -0.855 1.00 72.34 O ATOM 326 CB ALA A 23 13.045 -13.725 1.813 1.00 13.51 C ATOM 0 H ALA A 23 11.123 -13.502 3.332 1.00 22.41 H new ATOM 0 HA ALA A 23 12.296 -11.740 1.539 1.00 42.24 H new ATOM 0 HB1 ALA A 23 13.794 -13.640 1.026 1.00 13.51 H new ATOM 0 HB2 ALA A 23 13.500 -13.485 2.774 1.00 13.51 H new ATOM 0 HB3 ALA A 23 12.659 -14.744 1.839 1.00 13.51 H new ATOM 332 N ALA A 24 10.215 -13.788 0.133 1.00 53.42 N ATOM 333 CA ALA A 24 9.544 -14.118 -1.118 1.00 73.32 C ATOM 334 C ALA A 24 9.207 -12.859 -1.910 1.00 65.32 C ATOM 335 O ALA A 24 9.115 -12.891 -3.138 1.00 32.11 O ATOM 336 CB ALA A 24 8.283 -14.924 -0.844 1.00 34.12 C ATOM 0 H ALA A 24 9.779 -14.188 0.964 1.00 53.42 H new ATOM 0 HA ALA A 24 10.225 -14.721 -1.718 1.00 73.32 H new ATOM 0 HB1 ALA A 24 7.792 -15.163 -1.787 1.00 34.12 H new ATOM 0 HB2 ALA A 24 8.546 -15.847 -0.327 1.00 34.12 H new ATOM 0 HB3 ALA A 24 7.606 -14.340 -0.221 1.00 34.12 H new HETATM 342 N 2TL A 25 9.025 -11.750 -1.200 1.00 74.24 N HETATM 343 CA 2TL A 25 8.699 -10.480 -1.837 1.00 31.30 C HETATM 344 CB 2TL A 25 7.407 -10.584 -2.670 1.00 24.41 C HETATM 345 OG1 2TL A 25 7.064 -9.278 -3.145 1.00 73.13 O HETATM 346 CG2 2TL A 25 6.259 -11.111 -1.823 1.00 75.44 C HETATM 347 C 2TL A 25 9.835 -10.010 -2.738 1.00 53.32 C HETATM 348 O 2TL A 25 9.601 -9.395 -3.778 1.00 22.10 O HETATM 0 HG23 2TL A 25 6.512 -12.101 -1.443 1.00 75.44 H new HETATM 0 HG22 2TL A 25 6.084 -10.435 -0.986 1.00 75.44 H new HETATM 0 HG21 2TL A 25 5.357 -11.176 -2.432 1.00 75.44 H new HETATM 0 HG1 2TL A 25 7.847 -8.868 -3.569 1.00 73.13 H new HETATM 0 HB 2TL A 25 7.576 -11.270 -3.500 1.00 24.41 H new ATOM 355 N GLY A 26 11.067 -10.302 -2.332 1.00 34.12 N ATOM 356 CA GLY A 26 12.221 -9.900 -3.114 1.00 72.24 C ATOM 357 C GLY A 26 12.211 -10.494 -4.509 1.00 52.21 C ATOM 358 O GLY A 26 12.877 -9.987 -5.411 1.00 70.22 O ATOM 0 H GLY A 26 11.286 -10.810 -1.475 1.00 34.12 H new ATOM 0 HA2 GLY A 26 12.247 -8.813 -3.186 1.00 72.24 H new ATOM 0 HA3 GLY A 26 13.131 -10.207 -2.598 1.00 72.24 H new ATOM 362 N ALA A 27 11.454 -11.572 -4.686 1.00 64.12 N ATOM 363 CA ALA A 27 11.360 -12.235 -5.981 1.00 24.11 C ATOM 364 C ALA A 27 10.879 -11.269 -7.059 1.00 25.35 C ATOM 365 O ALA A 27 11.147 -11.464 -8.244 1.00 44.21 O ATOM 366 CB ALA A 27 10.430 -13.436 -5.893 1.00 25.15 C ATOM 0 H ALA A 27 10.897 -12.005 -3.949 1.00 64.12 H new ATOM 0 HA ALA A 27 12.356 -12.580 -6.258 1.00 24.11 H new ATOM 0 HB1 ALA A 27 10.369 -13.921 -6.867 1.00 25.15 H new ATOM 0 HB2 ALA A 27 10.817 -14.143 -5.159 1.00 25.15 H new ATOM 0 HB3 ALA A 27 9.437 -13.105 -5.590 1.00 25.15 H new HETATM 372 N DSN A 28 10.167 -10.228 -6.639 1.00 23.42 N HETATM 373 CA DSN A 28 9.651 -9.230 -7.568 1.00 64.54 C HETATM 374 C DSN A 28 10.789 -8.557 -8.329 1.00 45.11 C HETATM 375 O DSN A 28 10.753 -8.445 -9.555 1.00 53.20 O HETATM 376 CB DSN A 28 8.676 -9.877 -8.554 1.00 42.13 C HETATM 377 OG DSN A 28 8.145 -8.916 -9.451 1.00 25.24 O HETATM 0 HG DSN A 28 8.875 -8.502 -9.957 1.00 25.24 H new HETATM 0 HB3 DSN A 28 9.187 -10.660 -9.115 1.00 42.13 H new HETATM 0 HB2 DSN A 28 7.864 -10.356 -8.006 1.00 42.13 H new ATOM 382 N THR A 29 11.802 -8.109 -7.593 1.00 32.23 N ATOM 383 CA THR A 29 12.951 -7.446 -8.196 1.00 12.34 C ATOM 384 C THR A 29 13.919 -8.459 -8.795 1.00 74.15 C ATOM 385 O THR A 29 14.697 -8.133 -9.691 1.00 25.13 O ATOM 386 CB THR A 29 13.703 -6.580 -7.167 1.00 64.52 C ATOM 387 OG1 THR A 29 14.880 -6.024 -7.763 1.00 44.31 O ATOM 388 CG2 THR A 29 14.087 -7.403 -5.946 1.00 44.52 C ATOM 0 H THR A 29 11.849 -8.194 -6.578 1.00 32.23 H new ATOM 0 HA THR A 29 12.566 -6.804 -8.988 1.00 12.34 H new ATOM 0 HB THR A 29 13.042 -5.774 -6.849 1.00 64.52 H new ATOM 0 HG1 THR A 29 14.832 -5.046 -7.732 1.00 44.31 H new ATOM 0 HG21 THR A 29 14.617 -6.771 -5.233 1.00 44.52 H new ATOM 0 HG22 THR A 29 13.187 -7.802 -5.478 1.00 44.52 H new ATOM 0 HG23 THR A 29 14.733 -8.226 -6.251 1.00 44.52 H new ATOM 396 N ALA A 30 13.864 -9.690 -8.297 1.00 13.22 N ATOM 397 CA ALA A 30 14.734 -10.752 -8.786 1.00 40.20 C ATOM 398 C ALA A 30 14.160 -11.397 -10.043 1.00 33.14 C ATOM 399 O ALA A 30 14.845 -12.150 -10.734 1.00 44.02 O ATOM 400 CB ALA A 30 14.949 -11.799 -7.703 1.00 75.13 C ATOM 0 H ALA A 30 13.226 -9.976 -7.555 1.00 13.22 H new ATOM 0 HA ALA A 30 15.696 -10.310 -9.044 1.00 40.20 H new ATOM 0 HB1 ALA A 30 15.601 -12.586 -8.082 1.00 75.13 H new ATOM 0 HB2 ALA A 30 15.411 -11.333 -6.833 1.00 75.13 H new ATOM 0 HB3 ALA A 30 13.989 -12.229 -7.417 1.00 75.13 H new ATOM 406 N SER A 31 12.897 -11.098 -10.332 1.00 23.02 N ATOM 407 CA SER A 31 12.229 -11.653 -11.503 1.00 43.02 C ATOM 408 C SER A 31 11.168 -10.692 -12.030 1.00 1.42 C ATOM 409 O SER A 31 10.134 -10.486 -11.397 1.00 31.13 O ATOM 410 CB SER A 31 11.589 -13.000 -11.161 1.00 50.31 C ATOM 411 OG SER A 31 12.534 -13.881 -10.579 1.00 1.51 O ATOM 0 H SER A 31 12.316 -10.475 -9.771 1.00 23.02 H new ATOM 0 HA SER A 31 12.978 -11.802 -12.281 1.00 43.02 H new ATOM 0 HB2 SER A 31 10.758 -12.847 -10.473 1.00 50.31 H new ATOM 0 HB3 SER A 31 11.176 -13.450 -12.064 1.00 50.31 H new ATOM 0 HG SER A 31 12.100 -14.734 -10.368 1.00 1.51 H new TER 417 SER A 31