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+ -124:sc= 0.00412 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.264 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 46:sc= 0.838 USER MOD Single : A 25 2TL OG1 : rot 57:sc= 0.822 USER MOD Single : A 28 DSN OG : rot 37:sc= 0.00828 USER MOD Single : A 29 THR OG1 : rot -63:sc= 0.897 USER MOD Single : A 31 SER OG : rot -89:sc= 0.65 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.096 -0.983 -1.513 1.00 72.12 N ATOM 2 CA ASP A 1 1.136 -1.160 -0.507 1.00 1.34 C ATOM 3 C ASP A 1 1.821 -2.514 -0.665 1.00 11.33 C ATOM 4 O ASP A 1 1.562 -3.444 0.099 1.00 74.05 O ATOM 5 CB ASP A 1 0.543 -1.035 0.898 1.00 42.03 C ATOM 6 CG ASP A 1 1.590 -0.693 1.940 1.00 71.31 C ATOM 7 OD1 ASP A 1 2.687 -1.287 1.895 1.00 22.40 O ATOM 8 OD2 ASP A 1 1.312 0.168 2.801 1.00 75.31 O ATOM 0 H1 ASP A 1 0.278 -0.112 -2.051 1.00 72.12 H new ATOM 0 H2 ASP A 1 0.098 -1.797 -2.161 1.00 72.12 H new ATOM 0 H3 ASP A 1 -0.831 -0.914 -1.046 1.00 72.12 H new ATOM 0 HA ASP A 1 1.881 -0.378 -0.649 1.00 1.34 H new ATOM 0 HB2 ASP A 1 -0.229 -0.265 0.896 1.00 42.03 H new ATOM 0 HB3 ASP A 1 0.057 -1.973 1.169 1.00 42.03 H new ATOM 13 N TRP A 2 2.694 -2.616 -1.660 1.00 23.22 N ATOM 14 CA TRP A 2 3.416 -3.857 -1.919 1.00 34.24 C ATOM 15 C TRP A 2 4.449 -3.666 -3.023 1.00 71.13 C ATOM 16 O TRP A 2 4.166 -3.054 -4.054 1.00 33.22 O ATOM 17 CB TRP A 2 2.438 -4.968 -2.304 1.00 71.44 C ATOM 18 CG TRP A 2 1.644 -4.659 -3.538 1.00 22.53 C ATOM 19 CD1 TRP A 2 0.407 -4.083 -3.593 1.00 64.24 C ATOM 20 CD2 TRP A 2 2.033 -4.912 -4.892 1.00 74.44 C ATOM 21 NE1 TRP A 2 0.003 -3.963 -4.901 1.00 44.42 N ATOM 22 CE2 TRP A 2 0.983 -4.463 -5.717 1.00 71.14 C ATOM 23 CE3 TRP A 2 3.165 -5.473 -5.489 1.00 4.52 C ATOM 24 CZ2 TRP A 2 1.034 -4.559 -7.105 1.00 44.15 C ATOM 25 CZ3 TRP A 2 3.215 -5.567 -6.867 1.00 32.24 C ATOM 26 CH2 TRP A 2 2.155 -5.112 -7.663 1.00 4.34 C ATOM 0 H TRP A 2 2.919 -1.855 -2.301 1.00 23.22 H new ATOM 0 HA TRP A 2 3.938 -4.142 -1.006 1.00 34.24 H new ATOM 0 HB2 TRP A 2 2.993 -5.893 -2.460 1.00 71.44 H new ATOM 0 HB3 TRP A 2 1.753 -5.143 -1.474 1.00 71.44 H new ATOM 0 HD1 TRP A 2 -0.169 -3.768 -2.735 1.00 64.24 H new ATOM 0 HE1 TRP A 2 -0.883 -3.566 -5.214 1.00 44.42 H new ATOM 0 HE3 TRP A 2 3.987 -5.827 -4.884 1.00 4.52 H new ATOM 0 HZ2 TRP A 2 0.218 -4.209 -7.720 1.00 44.15 H new ATOM 0 HZ3 TRP A 2 4.086 -5.998 -7.338 1.00 32.24 H new ATOM 0 HH2 TRP A 2 2.224 -5.199 -8.737 1.00 4.34 H new ATOM 37 N THR A 3 5.649 -4.193 -2.803 1.00 23.51 N ATOM 38 CA THR A 3 6.725 -4.080 -3.780 1.00 0.25 C ATOM 39 C THR A 3 7.927 -4.926 -3.374 1.00 51.55 C ATOM 40 O THR A 3 8.057 -5.324 -2.217 1.00 1.45 O ATOM 41 CB THR A 3 7.176 -2.617 -3.951 1.00 54.14 C ATOM 42 OG1 THR A 3 8.276 -2.547 -4.865 1.00 21.32 O ATOM 43 CG2 THR A 3 7.581 -2.015 -2.614 1.00 52.24 C ATOM 0 H THR A 3 5.901 -4.703 -1.956 1.00 23.51 H new ATOM 0 HA THR A 3 6.331 -4.445 -4.729 1.00 0.25 H new ATOM 0 HB THR A 3 6.337 -2.046 -4.349 1.00 54.14 H new ATOM 0 HG1 THR A 3 8.556 -1.614 -4.969 1.00 21.32 H new ATOM 0 HG21 THR A 3 7.896 -0.982 -2.761 1.00 52.24 H new ATOM 0 HG22 THR A 3 6.732 -2.043 -1.931 1.00 52.24 H new ATOM 0 HG23 THR A 3 8.406 -2.589 -2.191 1.00 52.24 H new ATOM 51 N CYS A 4 8.804 -5.197 -4.335 1.00 4.51 N ATOM 52 CA CYS A 4 9.997 -5.995 -4.079 1.00 31.13 C ATOM 53 C CYS A 4 10.948 -5.265 -3.135 1.00 44.45 C ATOM 54 O CYS A 4 11.756 -5.888 -2.447 1.00 30.32 O ATOM 55 CB CYS A 4 10.712 -6.318 -5.392 1.00 73.23 C ATOM 56 SG CYS A 4 9.715 -7.300 -6.559 1.00 22.30 S ATOM 0 H CYS A 4 8.711 -4.875 -5.298 1.00 4.51 H new ATOM 0 HA CYS A 4 9.686 -6.926 -3.604 1.00 31.13 H new ATOM 0 HB2 CYS A 4 11.002 -5.385 -5.874 1.00 73.23 H new ATOM 0 HB3 CYS A 4 11.631 -6.861 -5.169 1.00 73.23 H new ATOM 61 N TRP A 5 10.846 -3.941 -3.110 1.00 43.21 N ATOM 62 CA TRP A 5 11.698 -3.125 -2.251 1.00 75.13 C ATOM 63 C TRP A 5 11.320 -3.301 -0.785 1.00 34.42 C ATOM 64 O TRP A 5 12.188 -3.408 0.081 1.00 1.00 O ATOM 65 CB TRP A 5 11.591 -1.651 -2.645 1.00 14.13 C ATOM 66 CG TRP A 5 12.590 -1.239 -3.683 1.00 4.05 C ATOM 67 CD1 TRP A 5 13.802 -0.648 -3.464 1.00 63.42 C ATOM 68 CD2 TRP A 5 12.463 -1.385 -5.101 1.00 71.30 C ATOM 69 NE1 TRP A 5 14.436 -0.419 -4.662 1.00 12.33 N ATOM 70 CE2 TRP A 5 13.635 -0.863 -5.681 1.00 4.52 C ATOM 71 CE3 TRP A 5 11.474 -1.909 -5.938 1.00 14.23 C ATOM 72 CZ2 TRP A 5 13.842 -0.848 -7.058 1.00 21.14 C ATOM 73 CZ3 TRP A 5 11.680 -1.893 -7.304 1.00 21.41 C ATOM 74 CH2 TRP A 5 12.857 -1.367 -7.853 1.00 52.10 C ATOM 0 H TRP A 5 10.183 -3.410 -3.674 1.00 43.21 H new ATOM 0 HA TRP A 5 12.728 -3.455 -2.383 1.00 75.13 H new ATOM 0 HB2 TRP A 5 10.586 -1.455 -3.020 1.00 14.13 H new ATOM 0 HB3 TRP A 5 11.726 -1.034 -1.756 1.00 14.13 H new ATOM 0 HD1 TRP A 5 14.203 -0.398 -2.493 1.00 63.42 H new ATOM 0 HE1 TRP A 5 15.354 0.012 -4.774 1.00 12.33 H new ATOM 0 HE3 TRP A 5 10.565 -2.319 -5.524 1.00 14.23 H new ATOM 0 HZ2 TRP A 5 14.748 -0.441 -7.483 1.00 21.14 H new ATOM 0 HZ3 TRP A 5 10.921 -2.293 -7.960 1.00 21.41 H new ATOM 0 HH2 TRP A 5 12.989 -1.371 -8.925 1.00 52.10 H new ATOM 85 N SER A 6 10.019 -3.332 -0.513 1.00 11.43 N ATOM 86 CA SER A 6 9.527 -3.492 0.851 1.00 54.45 C ATOM 87 C SER A 6 9.928 -4.850 1.417 1.00 73.20 C ATOM 88 O SER A 6 10.011 -5.029 2.632 1.00 32.35 O ATOM 89 CB SER A 6 8.005 -3.340 0.887 1.00 73.43 C ATOM 90 OG SER A 6 7.499 -3.586 2.187 1.00 14.14 O ATOM 0 H SER A 6 9.287 -3.249 -1.218 1.00 11.43 H new ATOM 0 HA SER A 6 9.977 -2.714 1.468 1.00 54.45 H new ATOM 0 HB2 SER A 6 7.729 -2.334 0.570 1.00 73.43 H new ATOM 0 HB3 SER A 6 7.550 -4.033 0.179 1.00 73.43 H new ATOM 0 HG SER A 6 6.525 -3.481 2.184 1.00 14.14 H new ATOM 96 N CYS A 7 10.176 -5.805 0.527 1.00 35.41 N ATOM 97 CA CYS A 7 10.568 -7.149 0.936 1.00 54.25 C ATOM 98 C CYS A 7 11.965 -7.145 1.548 1.00 64.14 C ATOM 99 O CYS A 7 12.393 -8.129 2.153 1.00 70.13 O ATOM 100 CB CYS A 7 10.525 -8.101 -0.261 1.00 64.12 C ATOM 101 SG CYS A 7 8.850 -8.661 -0.707 1.00 42.13 S ATOM 0 H CYS A 7 10.113 -5.673 -0.482 1.00 35.41 H new ATOM 0 HA CYS A 7 9.861 -7.494 1.691 1.00 54.25 H new ATOM 0 HB2 CYS A 7 10.972 -7.605 -1.122 1.00 64.12 H new ATOM 0 HB3 CYS A 7 11.141 -8.973 -0.040 1.00 64.12 H new ATOM 106 N LEU A 8 12.673 -6.032 1.386 1.00 33.32 N ATOM 107 CA LEU A 8 14.023 -5.899 1.923 1.00 73.12 C ATOM 108 C LEU A 8 14.022 -6.046 3.441 1.00 0.51 C ATOM 109 O LEU A 8 14.848 -6.762 4.007 1.00 44.33 O ATOM 110 CB LEU A 8 14.618 -4.546 1.530 1.00 52.22 C ATOM 111 CG LEU A 8 15.915 -4.152 2.237 1.00 31.12 C ATOM 112 CD1 LEU A 8 16.849 -3.431 1.277 1.00 33.15 C ATOM 113 CD2 LEU A 8 15.618 -3.282 3.450 1.00 22.20 C ATOM 0 H LEU A 8 12.335 -5.209 0.887 1.00 33.32 H new ATOM 0 HA LEU A 8 14.636 -6.695 1.500 1.00 73.12 H new ATOM 0 HB2 LEU A 8 14.800 -4.550 0.455 1.00 52.22 H new ATOM 0 HB3 LEU A 8 13.873 -3.774 1.724 1.00 52.22 H new ATOM 0 HG LEU A 8 16.410 -5.061 2.579 1.00 31.12 H new ATOM 0 HD11 LEU A 8 17.767 -3.158 1.798 1.00 33.15 H new ATOM 0 HD12 LEU A 8 17.088 -4.087 0.440 1.00 33.15 H new ATOM 0 HD13 LEU A 8 16.362 -2.530 0.904 1.00 33.15 H new ATOM 0 HD21 LEU A 8 16.553 -3.011 3.941 1.00 22.20 H new ATOM 0 HD22 LEU A 8 15.100 -2.377 3.131 1.00 22.20 H new ATOM 0 HD23 LEU A 8 14.988 -3.834 4.148 1.00 22.20 H new ATOM 125 N VAL A 9 13.088 -5.364 4.096 1.00 55.41 N ATOM 126 CA VAL A 9 12.977 -5.420 5.549 1.00 73.24 C ATOM 127 C VAL A 9 12.597 -6.821 6.017 1.00 44.43 C ATOM 128 O VAL A 9 12.790 -7.171 7.181 1.00 22.52 O ATOM 129 CB VAL A 9 11.932 -4.416 6.071 1.00 5.23 C ATOM 130 CG1 VAL A 9 10.539 -4.796 5.594 1.00 64.42 C ATOM 131 CG2 VAL A 9 11.982 -4.338 7.590 1.00 71.33 C ATOM 0 H VAL A 9 12.397 -4.766 3.643 1.00 55.41 H new ATOM 0 HA VAL A 9 13.955 -5.158 5.952 1.00 73.24 H new ATOM 0 HB VAL A 9 12.169 -3.430 5.671 1.00 5.23 H new ATOM 0 HG11 VAL A 9 9.815 -4.075 5.973 1.00 64.42 H new ATOM 0 HG12 VAL A 9 10.515 -4.796 4.504 1.00 64.42 H new ATOM 0 HG13 VAL A 9 10.287 -5.791 5.962 1.00 64.42 H new ATOM 0 HG21 VAL A 9 11.237 -3.624 7.942 1.00 71.33 H new ATOM 0 HG22 VAL A 9 11.771 -5.321 8.012 1.00 71.33 H new ATOM 0 HG23 VAL A 9 12.974 -4.013 7.905 1.00 71.33 H new ATOM 141 N CYS A 10 12.057 -7.618 5.101 1.00 22.35 N ATOM 142 CA CYS A 10 11.650 -8.982 5.419 1.00 2.30 C ATOM 143 C CYS A 10 12.864 -9.854 5.728 1.00 13.55 C ATOM 144 O CYS A 10 12.787 -10.777 6.539 1.00 43.43 O ATOM 145 CB CYS A 10 10.859 -9.584 4.256 1.00 11.03 C ATOM 146 SG CYS A 10 9.241 -10.272 4.735 1.00 44.31 S ATOM 0 H CYS A 10 11.891 -7.343 4.133 1.00 22.35 H new ATOM 0 HA CYS A 10 11.014 -8.948 6.304 1.00 2.30 H new ATOM 0 HB2 CYS A 10 10.705 -8.815 3.499 1.00 11.03 H new ATOM 0 HB3 CYS A 10 11.455 -10.372 3.794 1.00 11.03 H new ATOM 151 N ALA A 11 13.983 -9.553 5.077 1.00 33.13 N ATOM 152 CA ALA A 11 15.213 -10.307 5.284 1.00 32.12 C ATOM 153 C ALA A 11 15.791 -10.045 6.671 1.00 51.23 C ATOM 154 O ALA A 11 16.721 -10.724 7.104 1.00 2.32 O ATOM 155 CB ALA A 11 16.233 -9.958 4.210 1.00 34.13 C ATOM 0 H ALA A 11 14.063 -8.792 4.402 1.00 33.13 H new ATOM 0 HA ALA A 11 14.976 -11.368 5.213 1.00 32.12 H new ATOM 0 HB1 ALA A 11 17.147 -10.528 4.377 1.00 34.13 H new ATOM 0 HB2 ALA A 11 15.826 -10.203 3.229 1.00 34.13 H new ATOM 0 HB3 ALA A 11 16.457 -8.892 4.254 1.00 34.13 H new ATOM 161 N ALA A 12 15.234 -9.055 7.361 1.00 21.24 N ATOM 162 CA ALA A 12 15.694 -8.704 8.699 1.00 31.43 C ATOM 163 C ALA A 12 15.304 -9.776 9.712 1.00 12.53 C ATOM 164 O ALA A 12 15.745 -9.748 10.862 1.00 40.24 O ATOM 165 CB ALA A 12 15.130 -7.353 9.114 1.00 64.23 C ATOM 0 H ALA A 12 14.464 -8.482 7.016 1.00 21.24 H new ATOM 0 HA ALA A 12 16.782 -8.640 8.677 1.00 31.43 H new ATOM 0 HB1 ALA A 12 15.482 -7.104 10.115 1.00 64.23 H new ATOM 0 HB2 ALA A 12 15.463 -6.589 8.412 1.00 64.23 H new ATOM 0 HB3 ALA A 12 14.041 -7.397 9.113 1.00 64.23 H new ATOM 171 N CYS A 13 14.474 -10.718 9.279 1.00 32.53 N ATOM 172 CA CYS A 13 14.023 -11.799 10.148 1.00 13.32 C ATOM 173 C CYS A 13 15.129 -12.829 10.354 1.00 24.04 C ATOM 174 O CYS A 13 15.316 -13.728 9.534 1.00 51.40 O ATOM 175 CB CYS A 13 12.785 -12.475 9.555 1.00 21.24 C ATOM 176 SG CYS A 13 11.245 -11.527 9.770 1.00 53.52 S ATOM 0 H CYS A 13 14.099 -10.755 8.331 1.00 32.53 H new ATOM 0 HA CYS A 13 13.766 -11.370 11.116 1.00 13.32 H new ATOM 0 HB2 CYS A 13 12.950 -12.642 8.491 1.00 21.24 H new ATOM 0 HB3 CYS A 13 12.663 -13.455 10.017 1.00 21.24 H new ATOM 181 N SER A 14 15.860 -12.692 11.456 1.00 44.40 N ATOM 182 CA SER A 14 16.951 -13.608 11.769 1.00 52.20 C ATOM 183 C SER A 14 16.660 -14.381 13.052 1.00 52.42 C ATOM 184 O SER A 14 17.183 -15.475 13.263 1.00 12.24 O ATOM 185 CB SER A 14 18.266 -12.839 11.910 1.00 21.24 C ATOM 186 OG SER A 14 18.078 -11.636 12.636 1.00 65.42 O ATOM 0 H SER A 14 15.716 -11.956 12.147 1.00 44.40 H new ATOM 0 HA SER A 14 17.041 -14.320 10.949 1.00 52.20 H new ATOM 0 HB2 SER A 14 19.003 -13.462 12.417 1.00 21.24 H new ATOM 0 HB3 SER A 14 18.666 -12.612 10.922 1.00 21.24 H new ATOM 0 HG SER A 14 18.933 -11.164 12.714 1.00 65.42 H new ATOM 192 N VAL A 15 15.821 -13.803 13.906 1.00 40.20 N ATOM 193 CA VAL A 15 15.458 -14.436 15.168 1.00 24.21 C ATOM 194 C VAL A 15 14.299 -15.409 14.982 1.00 40.42 C ATOM 195 O VAL A 15 14.065 -16.278 15.820 1.00 23.23 O ATOM 196 CB VAL A 15 15.071 -13.390 16.230 1.00 30.12 C ATOM 197 CG1 VAL A 15 16.274 -12.539 16.605 1.00 4.31 C ATOM 198 CG2 VAL A 15 13.928 -12.521 15.729 1.00 52.31 C ATOM 0 H VAL A 15 15.380 -12.897 13.746 1.00 40.20 H new ATOM 0 HA VAL A 15 16.336 -14.983 15.511 1.00 24.21 H new ATOM 0 HB VAL A 15 14.734 -13.913 17.125 1.00 30.12 H new ATOM 0 HG11 VAL A 15 15.981 -11.806 17.356 1.00 4.31 H new ATOM 0 HG12 VAL A 15 17.060 -13.178 17.008 1.00 4.31 H new ATOM 0 HG13 VAL A 15 16.645 -12.023 15.719 1.00 4.31 H new ATOM 0 HG21 VAL A 15 13.667 -11.787 16.492 1.00 52.31 H new ATOM 0 HG22 VAL A 15 14.235 -12.005 14.819 1.00 52.31 H new ATOM 0 HG23 VAL A 15 13.061 -13.147 15.516 1.00 52.31 H new ATOM 208 N GLU A 16 13.577 -15.255 13.877 1.00 55.25 N ATOM 209 CA GLU A 16 12.441 -16.120 13.581 1.00 54.03 C ATOM 210 C GLU A 16 12.374 -16.439 12.090 1.00 32.40 C ATOM 211 O GLU A 16 13.102 -15.857 11.285 1.00 12.32 O ATOM 212 CB GLU A 16 11.136 -15.458 14.031 1.00 64.33 C ATOM 213 CG GLU A 16 10.926 -14.070 13.449 1.00 31.35 C ATOM 214 CD GLU A 16 9.555 -13.506 13.767 1.00 33.54 C ATOM 215 OE1 GLU A 16 8.748 -14.225 14.394 1.00 10.41 O ATOM 216 OE2 GLU A 16 9.289 -12.346 13.389 1.00 32.24 O ATOM 0 H GLU A 16 13.758 -14.540 13.172 1.00 55.25 H new ATOM 0 HA GLU A 16 12.575 -17.053 14.129 1.00 54.03 H new ATOM 0 HB2 GLU A 16 10.298 -16.094 13.744 1.00 64.33 H new ATOM 0 HB3 GLU A 16 11.128 -15.392 15.119 1.00 64.33 H new ATOM 0 HG2 GLU A 16 11.691 -13.397 13.838 1.00 31.35 H new ATOM 0 HG3 GLU A 16 11.057 -14.110 12.368 1.00 31.35 H new ATOM 223 N LEU A 17 11.496 -17.369 11.729 1.00 22.12 N ATOM 224 CA LEU A 17 11.333 -17.768 10.335 1.00 4.24 C ATOM 225 C LEU A 17 10.146 -17.052 9.699 1.00 1.04 C ATOM 226 O LEU A 17 10.012 -17.016 8.475 1.00 30.15 O ATOM 227 CB LEU A 17 11.143 -19.282 10.237 1.00 61.35 C ATOM 228 CG LEU A 17 12.413 -20.127 10.348 1.00 72.13 C ATOM 229 CD1 LEU A 17 12.889 -20.188 11.791 1.00 52.12 C ATOM 230 CD2 LEU A 17 12.171 -21.528 9.804 1.00 13.25 C ATOM 0 H LEU A 17 10.886 -17.861 12.382 1.00 22.12 H new ATOM 0 HA LEU A 17 12.236 -17.486 9.794 1.00 4.24 H new ATOM 0 HB2 LEU A 17 10.454 -19.593 11.022 1.00 61.35 H new ATOM 0 HB3 LEU A 17 10.663 -19.507 9.284 1.00 61.35 H new ATOM 0 HG LEU A 17 13.193 -19.656 9.749 1.00 72.13 H new ATOM 0 HD11 LEU A 17 13.793 -20.793 11.850 1.00 52.12 H new ATOM 0 HD12 LEU A 17 13.103 -19.180 12.146 1.00 52.12 H new ATOM 0 HD13 LEU A 17 12.112 -20.634 12.412 1.00 52.12 H new ATOM 0 HD21 LEU A 17 13.085 -22.115 9.891 1.00 13.25 H new ATOM 0 HD22 LEU A 17 11.376 -22.008 10.375 1.00 13.25 H new ATOM 0 HD23 LEU A 17 11.878 -21.466 8.756 1.00 13.25 H new ATOM 242 N LEU A 18 9.288 -16.481 10.538 1.00 71.44 N ATOM 243 CA LEU A 18 8.112 -15.764 10.058 1.00 41.44 C ATOM 244 C LEU A 18 8.513 -14.623 9.128 1.00 55.33 C ATOM 245 O LEU A 18 7.978 -14.489 8.028 1.00 40.21 O ATOM 246 CB LEU A 18 7.307 -15.216 11.238 1.00 64.22 C ATOM 247 CG LEU A 18 6.320 -16.188 11.885 1.00 11.21 C ATOM 248 CD1 LEU A 18 5.281 -16.647 10.873 1.00 4.42 C ATOM 249 CD2 LEU A 18 7.056 -17.382 12.475 1.00 12.25 C ATOM 0 H LEU A 18 9.385 -16.501 11.553 1.00 71.44 H new ATOM 0 HA LEU A 18 7.493 -16.465 9.498 1.00 41.44 H new ATOM 0 HB2 LEU A 18 8.006 -14.876 12.002 1.00 64.22 H new ATOM 0 HB3 LEU A 18 6.754 -14.340 10.899 1.00 64.22 H new ATOM 0 HG LEU A 18 5.805 -15.668 12.693 1.00 11.21 H new ATOM 0 HD11 LEU A 18 4.587 -17.338 11.352 1.00 4.42 H new ATOM 0 HD12 LEU A 18 4.732 -15.783 10.498 1.00 4.42 H new ATOM 0 HD13 LEU A 18 5.778 -17.149 10.043 1.00 4.42 H new ATOM 0 HD21 LEU A 18 6.338 -18.063 12.931 1.00 12.25 H new ATOM 0 HD22 LEU A 18 7.598 -17.902 11.685 1.00 12.25 H new ATOM 0 HD23 LEU A 18 7.760 -17.037 13.232 1.00 12.25 H new HETATM 261 N DSG A 19 9.458 -13.804 9.577 1.00 23.21 N HETATM 262 CA DSG A 19 9.933 -12.676 8.784 1.00 72.01 C HETATM 263 C DSG A 19 10.598 -13.157 7.498 1.00 52.23 C HETATM 264 O DSG A 19 10.476 -12.523 6.448 1.00 4.05 O HETATM 265 CB DSG A 19 8.772 -11.736 8.451 1.00 64.02 C HETATM 266 CG DSG A 19 7.942 -11.388 9.671 1.00 73.11 C HETATM 267 OD1 DSG A 19 7.011 -12.111 10.029 1.00 45.31 O HETATM 268 ND2 DSG A 19 8.275 -10.276 10.316 1.00 22.41 N HETATM 0 HD22 DSG A 19 7.752 -9.991 11.144 1.00 22.41 H new HETATM 0 HD21 DSG A 19 9.053 -9.707 9.983 1.00 22.41 H new HETATM 0 HB3 DSG A 19 9.165 -10.820 8.009 1.00 64.02 H new HETATM 0 HB2 DSG A 19 8.133 -12.203 7.702 1.00 64.02 H new ATOM 274 N LEU A 20 11.301 -14.280 7.586 1.00 20.31 N ATOM 275 CA LEU A 20 11.986 -14.847 6.430 1.00 45.13 C ATOM 276 C LEU A 20 11.022 -15.036 5.264 1.00 73.05 C ATOM 277 O LEU A 20 11.426 -15.019 4.101 1.00 73.22 O ATOM 278 CB LEU A 20 12.628 -16.186 6.798 1.00 41.21 C ATOM 279 CG LEU A 20 14.121 -16.147 7.125 1.00 22.14 C ATOM 280 CD1 LEU A 20 14.540 -17.411 7.860 1.00 35.30 C ATOM 281 CD2 LEU A 20 14.941 -15.970 5.856 1.00 42.31 C ATOM 0 H LEU A 20 11.412 -14.816 8.446 1.00 20.31 H new ATOM 0 HA LEU A 20 12.766 -14.150 6.123 1.00 45.13 H new ATOM 0 HB2 LEU A 20 12.099 -16.596 7.658 1.00 41.21 H new ATOM 0 HB3 LEU A 20 12.476 -16.879 5.970 1.00 41.21 H new ATOM 0 HG LEU A 20 14.308 -15.293 7.776 1.00 22.14 H new ATOM 0 HD11 LEU A 20 15.606 -17.365 8.084 1.00 35.30 H new ATOM 0 HD12 LEU A 20 13.977 -17.495 8.789 1.00 35.30 H new ATOM 0 HD13 LEU A 20 14.338 -18.280 7.234 1.00 35.30 H new ATOM 0 HD21 LEU A 20 16.001 -15.944 6.108 1.00 42.31 H new ATOM 0 HD22 LEU A 20 14.749 -16.803 5.180 1.00 42.31 H new ATOM 0 HD23 LEU A 20 14.661 -15.036 5.369 1.00 42.31 H new ATOM 293 N VAL A 21 9.744 -15.214 5.582 1.00 35.15 N ATOM 294 CA VAL A 21 8.720 -15.403 4.561 1.00 10.25 C ATOM 295 C VAL A 21 8.616 -14.182 3.655 1.00 44.42 C ATOM 296 O VAL A 21 8.377 -14.304 2.453 1.00 61.50 O ATOM 297 CB VAL A 21 7.342 -15.679 5.192 1.00 2.43 C ATOM 298 CG1 VAL A 21 6.301 -15.930 4.112 1.00 30.13 C ATOM 299 CG2 VAL A 21 7.422 -16.856 6.152 1.00 61.31 C ATOM 0 H VAL A 21 9.393 -15.231 6.539 1.00 35.15 H new ATOM 0 HA VAL A 21 9.020 -16.267 3.968 1.00 10.25 H new ATOM 0 HB VAL A 21 7.038 -14.799 5.758 1.00 2.43 H new ATOM 0 HG11 VAL A 21 5.334 -16.123 4.577 1.00 30.13 H new ATOM 0 HG12 VAL A 21 6.226 -15.054 3.468 1.00 30.13 H new ATOM 0 HG13 VAL A 21 6.596 -16.794 3.516 1.00 30.13 H new ATOM 0 HG21 VAL A 21 6.440 -17.037 6.589 1.00 61.31 H new ATOM 0 HG22 VAL A 21 7.748 -17.745 5.612 1.00 61.31 H new ATOM 0 HG23 VAL A 21 8.136 -16.631 6.945 1.00 61.31 H new HETATM 309 N 2TL A 22 8.799 -13.001 4.238 1.00 14.12 N HETATM 310 CA 2TL A 22 8.727 -11.756 3.483 1.00 25.33 C HETATM 311 CB 2TL A 22 7.323 -11.539 2.890 1.00 52.14 C HETATM 312 OG1 2TL A 22 7.251 -10.210 2.361 1.00 60.14 O HETATM 313 CG2 2TL A 22 6.253 -11.695 3.960 1.00 50.43 C HETATM 314 C 2TL A 22 9.752 -11.738 2.355 1.00 61.32 C HETATM 315 O 2TL A 22 9.608 -10.995 1.385 1.00 40.02 O HETATM 0 HG23 2TL A 22 6.304 -12.699 4.382 1.00 50.43 H new HETATM 0 HG22 2TL A 22 6.418 -10.961 4.749 1.00 50.43 H new HETATM 0 HG21 2TL A 22 5.270 -11.537 3.517 1.00 50.43 H new HETATM 0 HG1 2TL A 22 8.056 -10.023 1.834 1.00 60.14 H new HETATM 0 HB 2TL A 22 7.151 -12.281 2.110 1.00 52.14 H new ATOM 322 N ALA A 23 10.787 -12.561 2.489 1.00 43.04 N ATOM 323 CA ALA A 23 11.836 -12.640 1.479 1.00 74.21 C ATOM 324 C ALA A 23 11.246 -12.884 0.094 1.00 43.43 C ATOM 325 O ALA A 23 11.829 -12.492 -0.917 1.00 25.22 O ATOM 326 CB ALA A 23 12.828 -13.738 1.833 1.00 34.10 C ATOM 0 H ALA A 23 10.922 -13.182 3.287 1.00 43.04 H new ATOM 0 HA ALA A 23 12.360 -11.685 1.459 1.00 74.21 H new ATOM 0 HB1 ALA A 23 13.605 -13.786 1.070 1.00 34.10 H new ATOM 0 HB2 ALA A 23 13.281 -13.521 2.800 1.00 34.10 H new ATOM 0 HB3 ALA A 23 12.309 -14.695 1.882 1.00 34.10 H new ATOM 332 N ALA A 24 10.087 -13.533 0.054 1.00 24.05 N ATOM 333 CA ALA A 24 9.419 -13.827 -1.207 1.00 30.41 C ATOM 334 C ALA A 24 9.240 -12.564 -2.041 1.00 53.42 C ATOM 335 O ALA A 24 9.231 -12.615 -3.272 1.00 2.33 O ATOM 336 CB ALA A 24 8.072 -14.487 -0.949 1.00 65.43 C ATOM 0 H ALA A 24 9.591 -13.865 0.881 1.00 24.05 H new ATOM 0 HA ALA A 24 10.047 -14.517 -1.771 1.00 30.41 H new ATOM 0 HB1 ALA A 24 7.584 -14.701 -1.900 1.00 65.43 H new ATOM 0 HB2 ALA A 24 8.222 -15.417 -0.400 1.00 65.43 H new ATOM 0 HB3 ALA A 24 7.445 -13.816 -0.362 1.00 65.43 H new HETATM 342 N 2TL A 25 9.096 -11.428 -1.364 1.00 72.43 N HETATM 343 CA 2TL A 25 8.917 -10.151 -2.043 1.00 30.20 C HETATM 344 CB 2TL A 25 7.692 -10.178 -2.977 1.00 4.11 C HETATM 345 OG1 2TL A 25 7.468 -8.854 -3.474 1.00 51.20 O HETATM 346 CG2 2TL A 25 6.450 -10.633 -2.227 1.00 14.32 C HETATM 347 C 2TL A 25 10.153 -9.782 -2.855 1.00 62.31 C HETATM 348 O 2TL A 25 10.050 -9.167 -3.916 1.00 25.25 O HETATM 0 HG23 2TL A 25 6.611 -11.636 -1.831 1.00 14.32 H new HETATM 0 HG22 2TL A 25 6.249 -9.946 -1.405 1.00 14.32 H new HETATM 0 HG21 2TL A 25 5.598 -10.644 -2.907 1.00 14.32 H new HETATM 0 HG1 2TL A 25 8.276 -8.533 -3.926 1.00 51.20 H new HETATM 0 HB 2TL A 25 7.885 -10.875 -3.793 1.00 4.11 H new ATOM 355 N GLY A 26 11.323 -10.162 -2.349 1.00 50.24 N ATOM 356 CA GLY A 26 12.563 -9.861 -3.041 1.00 72.12 C ATOM 357 C GLY A 26 12.588 -10.414 -4.452 1.00 42.03 C ATOM 358 O GLY A 26 13.345 -9.939 -5.299 1.00 13.13 O ATOM 0 H GLY A 26 11.434 -10.672 -1.473 1.00 50.24 H new ATOM 0 HA2 GLY A 26 12.704 -8.781 -3.075 1.00 72.12 H new ATOM 0 HA3 GLY A 26 13.400 -10.274 -2.477 1.00 72.12 H new ATOM 362 N ALA A 27 11.760 -11.422 -4.706 1.00 62.12 N ATOM 363 CA ALA A 27 11.691 -12.040 -6.025 1.00 14.04 C ATOM 364 C ALA A 27 11.362 -11.008 -7.098 1.00 11.11 C ATOM 365 O ALA A 27 11.684 -11.195 -8.271 1.00 54.43 O ATOM 366 CB ALA A 27 10.658 -13.157 -6.030 1.00 33.21 C ATOM 0 H ALA A 27 11.128 -11.828 -4.016 1.00 62.12 H new ATOM 0 HA ALA A 27 12.669 -12.463 -6.253 1.00 14.04 H new ATOM 0 HB1 ALA A 27 10.617 -13.610 -7.021 1.00 33.21 H new ATOM 0 HB2 ALA A 27 10.937 -13.914 -5.296 1.00 33.21 H new ATOM 0 HB3 ALA A 27 9.680 -12.749 -5.776 1.00 33.21 H new HETATM 372 N DSN A 28 10.719 -9.919 -6.688 1.00 73.23 N HETATM 373 CA DSN A 28 10.349 -8.856 -7.615 1.00 10.30 C HETATM 374 C DSN A 28 11.562 -8.380 -8.408 1.00 5.22 C HETATM 375 O DSN A 28 11.456 -8.043 -9.588 1.00 32.14 O HETATM 376 CB DSN A 28 9.258 -9.341 -8.572 1.00 44.41 C HETATM 377 OG DSN A 28 8.180 -9.926 -7.862 1.00 45.15 O HETATM 0 HG DSN A 28 8.034 -9.435 -7.026 1.00 45.15 H new HETATM 0 HB3 DSN A 28 8.894 -8.504 -9.167 1.00 44.41 H new HETATM 0 HB2 DSN A 28 9.677 -10.068 -9.267 1.00 44.41 H new ATOM 382 N THR A 29 12.718 -8.354 -7.751 1.00 20.52 N ATOM 383 CA THR A 29 13.952 -7.919 -8.392 1.00 64.40 C ATOM 384 C THR A 29 14.529 -9.018 -9.277 1.00 23.51 C ATOM 385 O THR A 29 15.086 -8.744 -10.339 1.00 63.45 O ATOM 386 CB THR A 29 15.010 -7.505 -7.352 1.00 22.44 C ATOM 387 OG1 THR A 29 15.501 -8.662 -6.665 1.00 34.23 O ATOM 388 CG2 THR A 29 14.426 -6.523 -6.348 1.00 3.22 C ATOM 0 H THR A 29 12.825 -8.629 -6.775 1.00 20.52 H new ATOM 0 HA THR A 29 13.701 -7.055 -9.007 1.00 64.40 H new ATOM 0 HB THR A 29 15.832 -7.018 -7.877 1.00 22.44 H new ATOM 0 HG1 THR A 29 14.769 -9.083 -6.168 1.00 34.23 H new ATOM 0 HG21 THR A 29 15.191 -6.245 -5.624 1.00 3.22 H new ATOM 0 HG22 THR A 29 14.080 -5.631 -6.870 1.00 3.22 H new ATOM 0 HG23 THR A 29 13.588 -6.988 -5.830 1.00 3.22 H new ATOM 396 N ALA A 30 14.392 -10.263 -8.832 1.00 73.20 N ATOM 397 CA ALA A 30 14.897 -11.404 -9.586 1.00 1.05 C ATOM 398 C ALA A 30 13.899 -11.844 -10.651 1.00 34.34 C ATOM 399 O ALA A 30 13.385 -12.962 -10.610 1.00 23.45 O ATOM 400 CB ALA A 30 15.213 -12.559 -8.646 1.00 44.54 C ATOM 0 H ALA A 30 13.935 -10.507 -7.953 1.00 73.20 H new ATOM 0 HA ALA A 30 15.814 -11.098 -10.090 1.00 1.05 H new ATOM 0 HB1 ALA A 30 15.589 -13.404 -9.222 1.00 44.54 H new ATOM 0 HB2 ALA A 30 15.969 -12.246 -7.926 1.00 44.54 H new ATOM 0 HB3 ALA A 30 14.308 -12.855 -8.116 1.00 44.54 H new ATOM 406 N SER A 31 13.627 -10.958 -11.603 1.00 50.11 N ATOM 407 CA SER A 31 12.686 -11.254 -12.677 1.00 11.10 C ATOM 408 C SER A 31 13.028 -10.458 -13.933 1.00 75.53 C ATOM 409 O SER A 31 13.731 -9.452 -13.870 1.00 50.31 O ATOM 410 CB SER A 31 11.257 -10.938 -12.233 1.00 35.05 C ATOM 411 OG SER A 31 11.131 -9.581 -11.844 1.00 43.14 O ATOM 0 H SER A 31 14.045 -10.029 -11.653 1.00 50.11 H new ATOM 0 HA SER A 31 12.760 -12.316 -12.909 1.00 11.10 H new ATOM 0 HB2 SER A 31 10.564 -11.152 -13.047 1.00 35.05 H new ATOM 0 HB3 SER A 31 10.980 -11.585 -11.401 1.00 35.05 H new ATOM 0 HG SER A 31 11.328 -9.495 -10.888 1.00 43.14 H new TER 417 SER A 31