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+ -111:sc= 0.119 (180deg=-0.214) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.313 USER MOD Single : A 6 SER OG : rot -74:sc= 1.23 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 2TL OG1 : rot 47:sc= 0.843 USER MOD Single : A 25 2TL OG1 : rot 44:sc= 0.733 USER MOD Single : A 28 DSN OG : rot 47:sc= 1.14 USER MOD Single : A 29 THR OG1 : rot -67:sc= 1.2 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.276 -1.459 -4.229 1.00 75.31 N ATOM 2 CA ASP A 1 1.336 -2.016 -5.061 1.00 52.13 C ATOM 3 C ASP A 1 2.626 -2.176 -4.263 1.00 32.10 C ATOM 4 O ASP A 1 3.543 -1.364 -4.378 1.00 44.34 O ATOM 5 CB ASP A 1 1.582 -1.121 -6.277 1.00 73.33 C ATOM 6 CG ASP A 1 1.722 0.341 -5.902 1.00 22.35 C ATOM 7 OD1 ASP A 1 0.683 1.004 -5.702 1.00 44.25 O ATOM 8 OD2 ASP A 1 2.871 0.822 -5.807 1.00 61.43 O ATOM 0 H1 ASP A 1 -0.451 -2.183 -4.062 1.00 75.31 H new ATOM 0 H2 ASP A 1 0.674 -1.152 -3.319 1.00 75.31 H new ATOM 0 H3 ASP A 1 -0.152 -0.643 -4.712 1.00 75.31 H new ATOM 0 HA ASP A 1 1.017 -3.001 -5.402 1.00 52.13 H new ATOM 0 HB2 ASP A 1 2.486 -1.450 -6.789 1.00 73.33 H new ATOM 0 HB3 ASP A 1 0.758 -1.235 -6.981 1.00 73.33 H new ATOM 13 N TRP A 2 2.688 -3.227 -3.454 1.00 34.14 N ATOM 14 CA TRP A 2 3.865 -3.493 -2.635 1.00 1.10 C ATOM 15 C TRP A 2 5.104 -3.673 -3.505 1.00 71.14 C ATOM 16 O TRP A 2 5.172 -4.590 -4.325 1.00 11.11 O ATOM 17 CB TRP A 2 3.644 -4.739 -1.777 1.00 21.44 C ATOM 18 CG TRP A 2 2.456 -4.633 -0.869 1.00 51.23 C ATOM 19 CD1 TRP A 2 1.155 -4.900 -1.188 1.00 30.04 C ATOM 20 CD2 TRP A 2 2.460 -4.228 0.504 1.00 31.11 C ATOM 21 NE1 TRP A 2 0.350 -4.686 -0.095 1.00 0.22 N ATOM 22 CE2 TRP A 2 1.126 -4.274 0.956 1.00 45.02 C ATOM 23 CE3 TRP A 2 3.460 -3.833 1.397 1.00 61.54 C ATOM 24 CZ2 TRP A 2 0.771 -3.939 2.259 1.00 14.25 C ATOM 25 CZ3 TRP A 2 3.105 -3.501 2.690 1.00 2.21 C ATOM 26 CH2 TRP A 2 1.770 -3.556 3.112 1.00 42.20 C ATOM 0 H TRP A 2 1.937 -3.909 -3.347 1.00 34.14 H new ATOM 0 HA TRP A 2 4.024 -2.635 -1.982 1.00 1.10 H new ATOM 0 HB2 TRP A 2 3.517 -5.603 -2.430 1.00 21.44 H new ATOM 0 HB3 TRP A 2 4.536 -4.921 -1.177 1.00 21.44 H new ATOM 0 HD1 TRP A 2 0.810 -5.231 -2.156 1.00 30.04 H new ATOM 0 HE1 TRP A 2 -0.662 -4.813 -0.070 1.00 0.22 H new ATOM 0 HE3 TRP A 2 4.492 -3.788 1.082 1.00 61.54 H new ATOM 0 HZ2 TRP A 2 -0.258 -3.980 2.586 1.00 14.25 H new ATOM 0 HZ3 TRP A 2 3.870 -3.194 3.388 1.00 2.21 H new ATOM 0 HH2 TRP A 2 1.525 -3.291 4.130 1.00 42.20 H new ATOM 37 N THR A 3 6.083 -2.793 -3.323 1.00 44.21 N ATOM 38 CA THR A 3 7.320 -2.855 -4.093 1.00 14.44 C ATOM 39 C THR A 3 8.153 -4.068 -3.698 1.00 31.44 C ATOM 40 O THR A 3 8.152 -4.485 -2.539 1.00 0.43 O ATOM 41 CB THR A 3 8.165 -1.581 -3.901 1.00 31.31 C ATOM 42 OG1 THR A 3 8.492 -1.414 -2.517 1.00 21.32 O ATOM 43 CG2 THR A 3 7.417 -0.355 -4.402 1.00 43.10 C ATOM 0 H THR A 3 6.044 -2.028 -2.649 1.00 44.21 H new ATOM 0 HA THR A 3 7.036 -2.939 -5.142 1.00 14.44 H new ATOM 0 HB THR A 3 9.082 -1.689 -4.480 1.00 31.31 H new ATOM 0 HG1 THR A 3 9.031 -0.603 -2.404 1.00 21.32 H new ATOM 0 HG21 THR A 3 8.033 0.532 -4.256 1.00 43.10 H new ATOM 0 HG22 THR A 3 7.195 -0.472 -5.463 1.00 43.10 H new ATOM 0 HG23 THR A 3 6.486 -0.245 -3.847 1.00 43.10 H new ATOM 51 N CYS A 4 8.864 -4.633 -4.668 1.00 4.23 N ATOM 52 CA CYS A 4 9.703 -5.799 -4.422 1.00 23.52 C ATOM 53 C CYS A 4 10.844 -5.458 -3.467 1.00 53.10 C ATOM 54 O CYS A 4 11.383 -6.333 -2.790 1.00 31.21 O ATOM 55 CB CYS A 4 10.269 -6.334 -5.739 1.00 41.41 C ATOM 56 SG CYS A 4 9.208 -7.567 -6.558 1.00 62.50 S ATOM 0 H CYS A 4 8.876 -4.302 -5.633 1.00 4.23 H new ATOM 0 HA CYS A 4 9.084 -6.569 -3.961 1.00 23.52 H new ATOM 0 HB2 CYS A 4 10.428 -5.498 -6.420 1.00 41.41 H new ATOM 0 HB3 CYS A 4 11.245 -6.780 -5.548 1.00 41.41 H new ATOM 61 N TRP A 5 11.205 -4.181 -3.419 1.00 13.20 N ATOM 62 CA TRP A 5 12.281 -3.723 -2.547 1.00 72.31 C ATOM 63 C TRP A 5 11.832 -3.711 -1.090 1.00 5.51 C ATOM 64 O TRP A 5 12.637 -3.916 -0.181 1.00 63.25 O ATOM 65 CB TRP A 5 12.743 -2.326 -2.964 1.00 21.04 C ATOM 66 CG TRP A 5 13.552 -2.320 -4.225 1.00 42.43 C ATOM 67 CD1 TRP A 5 14.864 -2.675 -4.359 1.00 70.25 C ATOM 68 CD2 TRP A 5 13.103 -1.937 -5.530 1.00 34.14 C ATOM 69 NE1 TRP A 5 15.257 -2.537 -5.669 1.00 10.31 N ATOM 70 CE2 TRP A 5 14.195 -2.086 -6.407 1.00 34.20 C ATOM 71 CE3 TRP A 5 11.884 -1.485 -6.042 1.00 73.23 C ATOM 72 CZ2 TRP A 5 14.102 -1.798 -7.766 1.00 11.11 C ATOM 73 CZ3 TRP A 5 11.793 -1.199 -7.391 1.00 65.32 C ATOM 74 CH2 TRP A 5 12.897 -1.357 -8.241 1.00 34.12 C ATOM 0 H TRP A 5 10.769 -3.444 -3.973 1.00 13.20 H new ATOM 0 HA TRP A 5 13.116 -4.417 -2.644 1.00 72.31 H new ATOM 0 HB2 TRP A 5 11.870 -1.687 -3.098 1.00 21.04 H new ATOM 0 HB3 TRP A 5 13.335 -1.892 -2.159 1.00 21.04 H new ATOM 0 HD1 TRP A 5 15.499 -3.014 -3.554 1.00 70.25 H new ATOM 0 HE1 TRP A 5 16.189 -2.738 -6.033 1.00 10.31 H new ATOM 0 HE3 TRP A 5 11.028 -1.361 -5.395 1.00 73.23 H new ATOM 0 HZ2 TRP A 5 14.951 -1.918 -8.422 1.00 11.11 H new ATOM 0 HZ3 TRP A 5 10.856 -0.848 -7.797 1.00 65.32 H new ATOM 0 HH2 TRP A 5 12.794 -1.126 -9.291 1.00 34.12 H new ATOM 85 N SER A 6 10.544 -3.468 -0.874 1.00 34.03 N ATOM 86 CA SER A 6 9.989 -3.425 0.474 1.00 25.14 C ATOM 87 C SER A 6 10.170 -4.766 1.179 1.00 73.42 C ATOM 88 O SER A 6 10.106 -4.850 2.406 1.00 65.13 O ATOM 89 CB SER A 6 8.505 -3.056 0.427 1.00 24.41 C ATOM 90 OG SER A 6 7.714 -4.173 0.060 1.00 30.12 O ATOM 0 H SER A 6 9.864 -3.298 -1.615 1.00 34.03 H new ATOM 0 HA SER A 6 10.527 -2.663 1.037 1.00 25.14 H new ATOM 0 HB2 SER A 6 8.188 -2.686 1.402 1.00 24.41 H new ATOM 0 HB3 SER A 6 8.351 -2.247 -0.287 1.00 24.41 H new ATOM 0 HG SER A 6 7.824 -4.351 -0.897 1.00 30.12 H new ATOM 96 N CYS A 7 10.395 -5.814 0.393 1.00 34.44 N ATOM 97 CA CYS A 7 10.584 -7.153 0.939 1.00 11.11 C ATOM 98 C CYS A 7 11.904 -7.249 1.699 1.00 14.11 C ATOM 99 O CYS A 7 12.151 -8.219 2.417 1.00 75.12 O ATOM 100 CB CYS A 7 10.552 -8.193 -0.183 1.00 12.14 C ATOM 101 SG CYS A 7 8.874 -8.673 -0.704 1.00 34.13 S ATOM 0 H CYS A 7 10.451 -5.762 -0.624 1.00 34.44 H new ATOM 0 HA CYS A 7 9.769 -7.353 1.635 1.00 11.11 H new ATOM 0 HB2 CYS A 7 11.090 -7.798 -1.045 1.00 12.14 H new ATOM 0 HB3 CYS A 7 11.087 -9.084 0.146 1.00 12.14 H new ATOM 106 N LEU A 8 12.748 -6.236 1.537 1.00 62.52 N ATOM 107 CA LEU A 8 14.043 -6.205 2.208 1.00 63.45 C ATOM 108 C LEU A 8 13.872 -6.221 3.723 1.00 22.41 C ATOM 109 O LEU A 8 14.766 -6.647 4.455 1.00 71.11 O ATOM 110 CB LEU A 8 14.829 -4.963 1.785 1.00 41.04 C ATOM 111 CG LEU A 8 14.357 -3.636 2.379 1.00 11.32 C ATOM 112 CD1 LEU A 8 15.056 -3.365 3.702 1.00 11.24 C ATOM 113 CD2 LEU A 8 14.602 -2.496 1.401 1.00 2.12 C ATOM 0 H LEU A 8 12.559 -5.426 0.947 1.00 62.52 H new ATOM 0 HA LEU A 8 14.598 -7.096 1.914 1.00 63.45 H new ATOM 0 HB2 LEU A 8 15.874 -5.109 2.058 1.00 41.04 H new ATOM 0 HB3 LEU A 8 14.791 -4.886 0.698 1.00 41.04 H new ATOM 0 HG LEU A 8 13.285 -3.704 2.565 1.00 11.32 H new ATOM 0 HD11 LEU A 8 14.707 -2.416 4.110 1.00 11.24 H new ATOM 0 HD12 LEU A 8 14.829 -4.167 4.404 1.00 11.24 H new ATOM 0 HD13 LEU A 8 16.133 -3.317 3.541 1.00 11.24 H new ATOM 0 HD21 LEU A 8 14.260 -1.559 1.841 1.00 2.12 H new ATOM 0 HD22 LEU A 8 15.668 -2.426 1.183 1.00 2.12 H new ATOM 0 HD23 LEU A 8 14.054 -2.685 0.478 1.00 2.12 H new ATOM 125 N VAL A 9 12.717 -5.756 4.188 1.00 31.50 N ATOM 126 CA VAL A 9 12.427 -5.720 5.616 1.00 34.34 C ATOM 127 C VAL A 9 12.337 -7.128 6.195 1.00 63.01 C ATOM 128 O VAL A 9 12.582 -7.340 7.383 1.00 42.30 O ATOM 129 CB VAL A 9 11.109 -4.975 5.903 1.00 45.02 C ATOM 130 CG1 VAL A 9 9.945 -5.660 5.204 1.00 42.15 C ATOM 131 CG2 VAL A 9 10.864 -4.885 7.401 1.00 12.23 C ATOM 0 H VAL A 9 11.967 -5.399 3.596 1.00 31.50 H new ATOM 0 HA VAL A 9 13.250 -5.186 6.092 1.00 34.34 H new ATOM 0 HB VAL A 9 11.191 -3.962 5.510 1.00 45.02 H new ATOM 0 HG11 VAL A 9 9.023 -5.120 5.418 1.00 42.15 H new ATOM 0 HG12 VAL A 9 10.120 -5.667 4.128 1.00 42.15 H new ATOM 0 HG13 VAL A 9 9.857 -6.685 5.564 1.00 42.15 H new ATOM 0 HG21 VAL A 9 9.929 -4.356 7.586 1.00 12.23 H new ATOM 0 HG22 VAL A 9 10.802 -5.889 7.820 1.00 12.23 H new ATOM 0 HG23 VAL A 9 11.685 -4.345 7.872 1.00 12.23 H new ATOM 141 N CYS A 10 11.985 -8.089 5.347 1.00 4.21 N ATOM 142 CA CYS A 10 11.863 -9.478 5.773 1.00 43.14 C ATOM 143 C CYS A 10 13.225 -10.052 6.151 1.00 24.44 C ATOM 144 O CYS A 10 13.320 -10.960 6.977 1.00 12.23 O ATOM 145 CB CYS A 10 11.233 -10.320 4.661 1.00 24.15 C ATOM 146 SG CYS A 10 9.421 -10.175 4.555 1.00 13.22 S ATOM 0 H CYS A 10 11.779 -7.931 4.361 1.00 4.21 H new ATOM 0 HA CYS A 10 11.219 -9.508 6.652 1.00 43.14 H new ATOM 0 HB2 CYS A 10 11.667 -10.024 3.706 1.00 24.15 H new ATOM 0 HB3 CYS A 10 11.494 -11.366 4.820 1.00 24.15 H new ATOM 151 N ALA A 11 14.278 -9.517 5.542 1.00 54.35 N ATOM 152 CA ALA A 11 15.634 -9.974 5.816 1.00 2.20 C ATOM 153 C ALA A 11 16.052 -9.628 7.241 1.00 21.53 C ATOM 154 O ALA A 11 17.055 -10.135 7.744 1.00 13.31 O ATOM 155 CB ALA A 11 16.608 -9.367 4.817 1.00 50.12 C ATOM 0 H ALA A 11 14.217 -8.766 4.855 1.00 54.35 H new ATOM 0 HA ALA A 11 15.653 -11.059 5.712 1.00 2.20 H new ATOM 0 HB1 ALA A 11 17.617 -9.717 5.034 1.00 50.12 H new ATOM 0 HB2 ALA A 11 16.329 -9.668 3.807 1.00 50.12 H new ATOM 0 HB3 ALA A 11 16.577 -8.280 4.893 1.00 50.12 H new ATOM 161 N ALA A 12 15.277 -8.763 7.887 1.00 62.01 N ATOM 162 CA ALA A 12 15.567 -8.351 9.255 1.00 73.31 C ATOM 163 C ALA A 12 15.241 -9.465 10.244 1.00 20.20 C ATOM 164 O ALA A 12 15.548 -9.364 11.432 1.00 4.01 O ATOM 165 CB ALA A 12 14.789 -7.090 9.602 1.00 21.42 C ATOM 0 H ALA A 12 14.444 -8.334 7.485 1.00 62.01 H new ATOM 0 HA ALA A 12 16.634 -8.138 9.326 1.00 73.31 H new ATOM 0 HB1 ALA A 12 15.015 -6.793 10.626 1.00 21.42 H new ATOM 0 HB2 ALA A 12 15.073 -6.288 8.921 1.00 21.42 H new ATOM 0 HB3 ALA A 12 13.721 -7.284 9.508 1.00 21.42 H new ATOM 171 N CYS A 13 14.617 -10.528 9.747 1.00 54.40 N ATOM 172 CA CYS A 13 14.248 -11.661 10.587 1.00 53.22 C ATOM 173 C CYS A 13 15.471 -12.509 10.924 1.00 13.31 C ATOM 174 O CYS A 13 16.206 -12.938 10.035 1.00 51.21 O ATOM 175 CB CYS A 13 13.195 -12.521 9.885 1.00 31.01 C ATOM 176 SG CYS A 13 11.486 -11.930 10.104 1.00 74.01 S ATOM 0 H CYS A 13 14.356 -10.628 8.766 1.00 54.40 H new ATOM 0 HA CYS A 13 13.830 -11.272 11.516 1.00 53.22 H new ATOM 0 HB2 CYS A 13 13.422 -12.557 8.819 1.00 31.01 H new ATOM 0 HB3 CYS A 13 13.266 -13.542 10.260 1.00 31.01 H new ATOM 181 N SER A 14 15.682 -12.746 12.215 1.00 74.11 N ATOM 182 CA SER A 14 16.817 -13.539 12.671 1.00 70.53 C ATOM 183 C SER A 14 16.399 -14.499 13.781 1.00 74.04 C ATOM 184 O SER A 14 16.816 -15.657 13.806 1.00 11.12 O ATOM 185 CB SER A 14 17.939 -12.625 13.167 1.00 34.23 C ATOM 186 OG SER A 14 19.108 -13.368 13.466 1.00 35.34 O ATOM 0 H SER A 14 15.082 -12.400 12.963 1.00 74.11 H new ATOM 0 HA SER A 14 17.182 -14.124 11.827 1.00 70.53 H new ATOM 0 HB2 SER A 14 18.165 -11.876 12.408 1.00 34.23 H new ATOM 0 HB3 SER A 14 17.608 -12.088 14.056 1.00 34.23 H new ATOM 0 HG SER A 14 19.810 -12.761 13.779 1.00 35.34 H new ATOM 192 N VAL A 15 15.571 -14.008 14.697 1.00 34.45 N ATOM 193 CA VAL A 15 15.094 -14.821 15.810 1.00 33.01 C ATOM 194 C VAL A 15 13.912 -15.689 15.390 1.00 4.53 C ATOM 195 O VAL A 15 13.529 -16.617 16.101 1.00 60.35 O ATOM 196 CB VAL A 15 14.674 -13.945 17.006 1.00 61.15 C ATOM 197 CG1 VAL A 15 15.847 -13.107 17.491 1.00 53.41 C ATOM 198 CG2 VAL A 15 13.495 -13.061 16.629 1.00 11.45 C ATOM 0 H VAL A 15 15.216 -13.052 14.691 1.00 34.45 H new ATOM 0 HA VAL A 15 15.923 -15.462 16.112 1.00 33.01 H new ATOM 0 HB VAL A 15 14.363 -14.597 17.822 1.00 61.15 H new ATOM 0 HG11 VAL A 15 15.532 -12.495 18.336 1.00 53.41 H new ATOM 0 HG12 VAL A 15 16.660 -13.764 17.802 1.00 53.41 H new ATOM 0 HG13 VAL A 15 16.191 -12.461 16.683 1.00 53.41 H new ATOM 0 HG21 VAL A 15 13.211 -12.449 17.485 1.00 11.45 H new ATOM 0 HG22 VAL A 15 13.776 -12.414 15.798 1.00 11.45 H new ATOM 0 HG23 VAL A 15 12.652 -13.685 16.334 1.00 11.45 H new ATOM 208 N GLU A 16 13.340 -15.379 14.231 1.00 0.31 N ATOM 209 CA GLU A 16 12.201 -16.131 13.717 1.00 4.20 C ATOM 210 C GLU A 16 12.299 -16.298 12.203 1.00 35.04 C ATOM 211 O GLU A 16 12.806 -15.422 11.502 1.00 62.13 O ATOM 212 CB GLU A 16 10.892 -15.428 14.081 1.00 73.05 C ATOM 213 CG GLU A 16 9.710 -16.374 14.213 1.00 52.25 C ATOM 214 CD GLU A 16 9.699 -17.113 15.537 1.00 41.25 C ATOM 215 OE1 GLU A 16 10.707 -17.778 15.854 1.00 41.23 O ATOM 216 OE2 GLU A 16 8.682 -17.026 16.256 1.00 54.53 O ATOM 0 H GLU A 16 13.646 -14.613 13.631 1.00 0.31 H new ATOM 0 HA GLU A 16 12.213 -17.120 14.176 1.00 4.20 H new ATOM 0 HB2 GLU A 16 11.026 -14.893 15.021 1.00 73.05 H new ATOM 0 HB3 GLU A 16 10.666 -14.682 13.319 1.00 73.05 H new ATOM 0 HG2 GLU A 16 8.784 -15.809 14.109 1.00 52.25 H new ATOM 0 HG3 GLU A 16 9.735 -17.097 13.398 1.00 52.25 H new ATOM 223 N LEU A 17 11.809 -17.429 11.707 1.00 40.44 N ATOM 224 CA LEU A 17 11.840 -17.713 10.276 1.00 44.40 C ATOM 225 C LEU A 17 10.651 -17.072 9.568 1.00 61.05 C ATOM 226 O LEU A 17 10.685 -16.844 8.358 1.00 52.44 O ATOM 227 CB LEU A 17 11.839 -19.223 10.036 1.00 75.33 C ATOM 228 CG LEU A 17 11.786 -19.670 8.574 1.00 22.44 C ATOM 229 CD1 LEU A 17 13.027 -19.203 7.829 1.00 75.45 C ATOM 230 CD2 LEU A 17 11.645 -21.183 8.484 1.00 3.12 C ATOM 0 H LEU A 17 11.386 -18.164 12.274 1.00 40.44 H new ATOM 0 HA LEU A 17 12.756 -17.287 9.865 1.00 44.40 H new ATOM 0 HB2 LEU A 17 12.735 -19.644 10.492 1.00 75.33 H new ATOM 0 HB3 LEU A 17 10.984 -19.653 10.558 1.00 75.33 H new ATOM 0 HG LEU A 17 10.913 -19.215 8.106 1.00 22.44 H new ATOM 0 HD11 LEU A 17 12.972 -19.530 6.791 1.00 75.45 H new ATOM 0 HD12 LEU A 17 13.085 -18.115 7.865 1.00 75.45 H new ATOM 0 HD13 LEU A 17 13.914 -19.629 8.297 1.00 75.45 H new ATOM 0 HD21 LEU A 17 11.609 -21.483 7.437 1.00 3.12 H new ATOM 0 HD22 LEU A 17 12.498 -21.657 8.968 1.00 3.12 H new ATOM 0 HD23 LEU A 17 10.727 -21.493 8.982 1.00 3.12 H new ATOM 242 N LEU A 18 9.602 -16.782 10.329 1.00 74.53 N ATOM 243 CA LEU A 18 8.401 -16.165 9.775 1.00 64.54 C ATOM 244 C LEU A 18 8.743 -14.872 9.042 1.00 71.03 C ATOM 245 O LEU A 18 8.222 -14.604 7.960 1.00 64.22 O ATOM 246 CB LEU A 18 7.389 -15.883 10.886 1.00 24.24 C ATOM 247 CG LEU A 18 6.473 -17.046 11.271 1.00 4.51 C ATOM 248 CD1 LEU A 18 5.589 -17.439 10.098 1.00 11.12 C ATOM 249 CD2 LEU A 18 7.293 -18.236 11.746 1.00 64.20 C ATOM 0 H LEU A 18 9.558 -16.964 11.332 1.00 74.53 H new ATOM 0 HA LEU A 18 7.961 -16.861 9.061 1.00 64.54 H new ATOM 0 HB2 LEU A 18 7.934 -15.567 11.775 1.00 24.24 H new ATOM 0 HB3 LEU A 18 6.766 -15.043 10.578 1.00 24.24 H new ATOM 0 HG LEU A 18 5.831 -16.723 12.091 1.00 4.51 H new ATOM 0 HD11 LEU A 18 4.944 -18.268 10.390 1.00 11.12 H new ATOM 0 HD12 LEU A 18 4.975 -16.588 9.804 1.00 11.12 H new ATOM 0 HD13 LEU A 18 6.213 -17.744 9.258 1.00 11.12 H new ATOM 0 HD21 LEU A 18 6.625 -19.054 12.016 1.00 64.20 H new ATOM 0 HD22 LEU A 18 7.960 -18.561 10.947 1.00 64.20 H new ATOM 0 HD23 LEU A 18 7.883 -17.947 12.616 1.00 64.20 H new HETATM 261 N DSG A 19 9.623 -14.074 9.639 1.00 72.45 N HETATM 262 CA DSG A 19 10.036 -12.810 9.041 1.00 2.10 C HETATM 263 C DSG A 19 10.759 -13.044 7.718 1.00 52.01 C HETATM 264 O DSG A 19 10.666 -12.233 6.795 1.00 21.22 O HETATM 265 CB DSG A 19 8.822 -11.906 8.819 1.00 41.30 C HETATM 266 CG DSG A 19 7.891 -11.883 10.016 1.00 24.21 C HETATM 267 OD1 DSG A 19 7.027 -12.748 10.161 1.00 24.10 O HETATM 268 ND2 DSG A 19 8.064 -10.891 10.881 1.00 4.42 N HETATM 0 HD22 DSG A 19 7.467 -10.824 11.706 1.00 4.42 H new HETATM 0 HD21 DSG A 19 8.793 -10.196 10.721 1.00 4.42 H new HETATM 0 HB3 DSG A 19 9.161 -10.892 8.607 1.00 41.30 H new HETATM 0 HB2 DSG A 19 8.273 -12.249 7.942 1.00 41.30 H new ATOM 274 N LEU A 20 11.479 -14.157 7.632 1.00 32.13 N ATOM 275 CA LEU A 20 12.218 -14.499 6.422 1.00 4.32 C ATOM 276 C LEU A 20 11.267 -14.773 5.262 1.00 62.12 C ATOM 277 O LEU A 20 11.669 -14.756 4.098 1.00 23.43 O ATOM 278 CB LEU A 20 13.104 -15.721 6.670 1.00 4.22 C ATOM 279 CG LEU A 20 14.596 -15.441 6.859 1.00 32.32 C ATOM 280 CD1 LEU A 20 15.160 -14.712 5.650 1.00 54.42 C ATOM 281 CD2 LEU A 20 14.831 -14.635 8.128 1.00 32.12 C ATOM 0 H LEU A 20 11.567 -14.838 8.386 1.00 32.13 H new ATOM 0 HA LEU A 20 12.847 -13.649 6.158 1.00 4.32 H new ATOM 0 HB2 LEU A 20 12.736 -16.237 7.557 1.00 4.22 H new ATOM 0 HB3 LEU A 20 12.987 -16.406 5.831 1.00 4.22 H new ATOM 0 HG LEU A 20 15.115 -16.394 6.957 1.00 32.32 H new ATOM 0 HD11 LEU A 20 16.222 -14.522 5.803 1.00 54.42 H new ATOM 0 HD12 LEU A 20 15.026 -15.326 4.760 1.00 54.42 H new ATOM 0 HD13 LEU A 20 14.637 -13.765 5.520 1.00 54.42 H new ATOM 0 HD21 LEU A 20 15.898 -14.445 8.246 1.00 32.12 H new ATOM 0 HD22 LEU A 20 14.299 -13.686 8.060 1.00 32.12 H new ATOM 0 HD23 LEU A 20 14.465 -15.196 8.988 1.00 32.12 H new ATOM 293 N VAL A 21 10.003 -15.024 5.586 1.00 13.44 N ATOM 294 CA VAL A 21 8.993 -15.298 4.571 1.00 32.12 C ATOM 295 C VAL A 21 8.819 -14.109 3.633 1.00 64.11 C ATOM 296 O VAL A 21 8.590 -14.277 2.435 1.00 75.13 O ATOM 297 CB VAL A 21 7.633 -15.637 5.210 1.00 53.13 C ATOM 298 CG1 VAL A 21 6.589 -15.899 4.135 1.00 33.31 C ATOM 299 CG2 VAL A 21 7.765 -16.833 6.140 1.00 74.30 C ATOM 0 H VAL A 21 9.654 -15.043 6.544 1.00 13.44 H new ATOM 0 HA VAL A 21 9.343 -16.158 4.001 1.00 32.12 H new ATOM 0 HB VAL A 21 7.305 -14.782 5.801 1.00 53.13 H new ATOM 0 HG11 VAL A 21 5.635 -16.137 4.605 1.00 33.31 H new ATOM 0 HG12 VAL A 21 6.476 -15.011 3.513 1.00 33.31 H new ATOM 0 HG13 VAL A 21 6.907 -16.737 3.515 1.00 33.31 H new ATOM 0 HG21 VAL A 21 6.795 -17.058 6.583 1.00 74.30 H new ATOM 0 HG22 VAL A 21 8.115 -17.697 5.575 1.00 74.30 H new ATOM 0 HG23 VAL A 21 8.480 -16.602 6.930 1.00 74.30 H new HETATM 309 N 2TL A 22 8.931 -12.905 4.185 1.00 24.02 N HETATM 310 CA 2TL A 22 8.789 -11.687 3.398 1.00 13.21 C HETATM 311 CB 2TL A 22 7.378 -11.573 2.790 1.00 10.33 C HETATM 312 OG1 2TL A 22 7.227 -10.264 2.228 1.00 30.24 O HETATM 313 CG2 2TL A 22 6.312 -11.770 3.857 1.00 15.31 C HETATM 314 C 2TL A 22 9.819 -11.633 2.276 1.00 60.51 C HETATM 315 O 2TL A 22 9.642 -10.916 1.292 1.00 43.11 O HETATM 0 HG23 2TL A 22 6.423 -12.758 4.304 1.00 15.31 H new HETATM 0 HG22 2TL A 22 6.424 -11.008 4.628 1.00 15.31 H new HETATM 0 HG21 2TL A 22 5.324 -11.685 3.404 1.00 15.31 H new HETATM 0 HG1 2TL A 22 8.018 -10.045 1.692 1.00 30.24 H new HETATM 0 HB 2TL A 22 7.259 -12.343 2.027 1.00 10.33 H new ATOM 322 N ALA A 23 10.896 -12.397 2.431 1.00 52.04 N ATOM 323 CA ALA A 23 11.954 -12.437 1.429 1.00 20.31 C ATOM 324 C ALA A 23 11.386 -12.715 0.041 1.00 2.23 C ATOM 325 O ALA A 23 11.954 -12.297 -0.967 1.00 42.40 O ATOM 326 CB ALA A 23 12.990 -13.489 1.798 1.00 73.23 C ATOM 0 H ALA A 23 11.058 -12.996 3.240 1.00 52.04 H new ATOM 0 HA ALA A 23 12.436 -11.460 1.406 1.00 20.31 H new ATOM 0 HB1 ALA A 23 13.774 -13.508 1.041 1.00 73.23 H new ATOM 0 HB2 ALA A 23 13.426 -13.246 2.767 1.00 73.23 H new ATOM 0 HB3 ALA A 23 12.512 -14.467 1.850 1.00 73.23 H new ATOM 332 N ALA A 24 10.263 -13.423 -0.002 1.00 75.24 N ATOM 333 CA ALA A 24 9.618 -13.755 -1.267 1.00 35.23 C ATOM 334 C ALA A 24 9.357 -12.502 -2.096 1.00 20.12 C ATOM 335 O ALA A 24 9.374 -12.544 -3.326 1.00 72.15 O ATOM 336 CB ALA A 24 8.317 -14.504 -1.015 1.00 50.31 C ATOM 0 H ALA A 24 9.781 -13.778 0.824 1.00 75.24 H new ATOM 0 HA ALA A 24 10.292 -14.399 -1.832 1.00 35.23 H new ATOM 0 HB1 ALA A 24 7.846 -14.746 -1.968 1.00 50.31 H new ATOM 0 HB2 ALA A 24 8.527 -15.424 -0.470 1.00 50.31 H new ATOM 0 HB3 ALA A 24 7.645 -13.879 -0.426 1.00 50.31 H new HETATM 342 N 2TL A 25 9.115 -11.387 -1.414 1.00 43.41 N HETATM 343 CA 2TL A 25 8.851 -10.121 -2.088 1.00 25.35 C HETATM 344 CB 2TL A 25 7.652 -10.235 -3.048 1.00 23.35 C HETATM 345 OG1 2TL A 25 7.297 -8.921 -3.493 1.00 30.43 O HETATM 346 CG2 2TL A 25 6.452 -10.851 -2.344 1.00 24.21 C HETATM 347 C 2TL A 25 10.072 -9.650 -2.870 1.00 73.44 C HETATM 348 O 2TL A 25 9.949 -8.902 -3.839 1.00 71.44 O HETATM 0 HG23 2TL A 25 6.712 -11.848 -1.987 1.00 24.21 H new HETATM 0 HG22 2TL A 25 6.166 -10.226 -1.498 1.00 24.21 H new HETATM 0 HG21 2TL A 25 5.618 -10.921 -3.042 1.00 24.21 H new HETATM 0 HG1 2TL A 25 8.109 -8.425 -3.728 1.00 30.43 H new HETATM 0 HB 2TL A 25 7.932 -10.871 -3.888 1.00 23.35 H new ATOM 355 N GLY A 26 11.251 -10.093 -2.443 1.00 55.02 N ATOM 356 CA GLY A 26 12.477 -9.705 -3.116 1.00 34.23 C ATOM 357 C GLY A 26 12.559 -10.247 -4.529 1.00 53.42 C ATOM 358 O GLY A 26 13.242 -9.678 -5.380 1.00 41.11 O ATOM 0 H GLY A 26 11.379 -10.713 -1.643 1.00 55.02 H new ATOM 0 HA2 GLY A 26 12.545 -8.617 -3.143 1.00 34.23 H new ATOM 0 HA3 GLY A 26 13.332 -10.063 -2.542 1.00 34.23 H new ATOM 362 N ALA A 27 11.862 -11.350 -4.780 1.00 33.01 N ATOM 363 CA ALA A 27 11.859 -11.968 -6.100 1.00 35.10 C ATOM 364 C ALA A 27 11.385 -10.985 -7.165 1.00 64.04 C ATOM 365 O ALA A 27 11.711 -11.128 -8.344 1.00 35.21 O ATOM 366 CB ALA A 27 10.981 -13.211 -6.099 1.00 13.12 C ATOM 0 H ALA A 27 11.292 -11.834 -4.086 1.00 33.01 H new ATOM 0 HA ALA A 27 12.882 -12.259 -6.340 1.00 35.10 H new ATOM 0 HB1 ALA A 27 10.988 -13.662 -7.091 1.00 13.12 H new ATOM 0 HB2 ALA A 27 11.365 -13.927 -5.372 1.00 13.12 H new ATOM 0 HB3 ALA A 27 9.960 -12.935 -5.833 1.00 13.12 H new HETATM 372 N DSN A 28 10.616 -9.987 -6.743 1.00 75.11 N HETATM 373 CA DSN A 28 10.100 -8.978 -7.661 1.00 70.31 C HETATM 374 C DSN A 28 11.236 -8.320 -8.438 1.00 51.41 C HETATM 375 O DSN A 28 11.050 -7.864 -9.567 1.00 61.01 O HETATM 376 CB DSN A 28 9.099 -9.606 -8.633 1.00 63.40 C HETATM 377 OG DSN A 28 8.565 -8.634 -9.515 1.00 3.24 O HETATM 0 HG DSN A 28 9.293 -8.090 -9.882 1.00 3.24 H new HETATM 0 HB3 DSN A 28 9.589 -10.392 -9.207 1.00 63.40 H new HETATM 0 HB2 DSN A 28 8.291 -10.077 -8.074 1.00 63.40 H new ATOM 382 N THR A 29 12.415 -8.273 -7.825 1.00 14.30 N ATOM 383 CA THR A 29 13.581 -7.670 -8.457 1.00 3.53 C ATOM 384 C THR A 29 14.210 -8.619 -9.470 1.00 23.01 C ATOM 385 O THR A 29 14.857 -8.185 -10.423 1.00 32.21 O ATOM 386 CB THR A 29 14.643 -7.273 -7.414 1.00 21.35 C ATOM 387 OG1 THR A 29 15.132 -8.441 -6.744 1.00 41.13 O ATOM 388 CG2 THR A 29 14.065 -6.303 -6.394 1.00 73.23 C ATOM 0 H THR A 29 12.587 -8.646 -6.891 1.00 14.30 H new ATOM 0 HA THR A 29 13.234 -6.773 -8.970 1.00 3.53 H new ATOM 0 HB THR A 29 15.465 -6.781 -7.934 1.00 21.35 H new ATOM 0 HG1 THR A 29 14.416 -8.830 -6.200 1.00 41.13 H new ATOM 0 HG21 THR A 29 14.834 -6.037 -5.668 1.00 73.23 H new ATOM 0 HG22 THR A 29 13.720 -5.403 -6.903 1.00 73.23 H new ATOM 0 HG23 THR A 29 13.227 -6.773 -5.879 1.00 73.23 H new ATOM 396 N ALA A 30 14.016 -9.917 -9.258 1.00 1.51 N ATOM 397 CA ALA A 30 14.562 -10.927 -10.155 1.00 24.31 C ATOM 398 C ALA A 30 13.693 -11.086 -11.398 1.00 21.04 C ATOM 399 O ALA A 30 14.190 -11.050 -12.523 1.00 41.02 O ATOM 400 CB ALA A 30 14.698 -12.258 -9.430 1.00 64.10 C ATOM 0 H ALA A 30 13.485 -10.293 -8.473 1.00 1.51 H new ATOM 0 HA ALA A 30 15.550 -10.597 -10.475 1.00 24.31 H new ATOM 0 HB1 ALA A 30 15.107 -13.004 -10.112 1.00 64.10 H new ATOM 0 HB2 ALA A 30 15.366 -12.141 -8.577 1.00 64.10 H new ATOM 0 HB3 ALA A 30 13.718 -12.584 -9.081 1.00 64.10 H new ATOM 406 N SER A 31 12.393 -11.263 -11.186 1.00 12.40 N ATOM 407 CA SER A 31 11.455 -11.432 -12.290 1.00 13.54 C ATOM 408 C SER A 31 10.974 -10.079 -12.806 1.00 42.21 C ATOM 409 O SER A 31 10.999 -9.083 -12.084 1.00 73.40 O ATOM 410 CB SER A 31 10.258 -12.275 -11.845 1.00 41.20 C ATOM 411 OG SER A 31 9.266 -12.325 -12.856 1.00 22.32 O ATOM 0 H SER A 31 11.965 -11.293 -10.261 1.00 12.40 H new ATOM 0 HA SER A 31 11.973 -11.947 -13.099 1.00 13.54 H new ATOM 0 HB2 SER A 31 10.590 -13.285 -11.606 1.00 41.20 H new ATOM 0 HB3 SER A 31 9.832 -11.855 -10.934 1.00 41.20 H new ATOM 0 HG SER A 31 8.512 -12.871 -12.548 1.00 22.32 H new TER 417 SER A 31