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 Set 1.1: A 3 THR OG1 : rot 180:sc= -0.057 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ -168:sc= 0 (180deg=-0.213) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 2TL OG1 : rot 48:sc= 0.788 USER MOD Single : A 25 2TL OG1 : rot 47:sc= 0.687 USER MOD Single : A 28 DSN OG : rot 115:sc= 1.22 USER MOD Single : A 29 THR OG1 : rot -55:sc= 1.28 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.576 -8.288 -3.602 1.00 41.42 N ATOM 2 CA ASP A 1 2.725 -7.564 -4.539 1.00 51.23 C ATOM 3 C ASP A 1 2.914 -6.057 -4.393 1.00 32.11 C ATOM 4 O ASP A 1 2.826 -5.313 -5.370 1.00 32.04 O ATOM 5 CB ASP A 1 1.257 -7.930 -4.316 1.00 31.33 C ATOM 6 CG ASP A 1 0.841 -9.159 -5.101 1.00 53.50 C ATOM 7 OD1 ASP A 1 1.362 -10.255 -4.808 1.00 70.22 O ATOM 8 OD2 ASP A 1 -0.007 -9.023 -6.008 1.00 22.32 O ATOM 0 H1 ASP A 1 3.587 -9.298 -3.852 1.00 41.42 H new ATOM 0 H2 ASP A 1 4.544 -7.910 -3.648 1.00 41.42 H new ATOM 0 H3 ASP A 1 3.205 -8.174 -2.637 1.00 41.42 H new ATOM 0 HA ASP A 1 3.014 -7.852 -5.550 1.00 51.23 H new ATOM 0 HB2 ASP A 1 1.087 -8.106 -3.254 1.00 31.33 H new ATOM 0 HB3 ASP A 1 0.628 -7.088 -4.604 1.00 31.33 H new ATOM 13 N TRP A 2 3.173 -5.615 -3.168 1.00 34.13 N ATOM 14 CA TRP A 2 3.373 -4.197 -2.894 1.00 13.45 C ATOM 15 C TRP A 2 4.600 -3.668 -3.627 1.00 63.33 C ATOM 16 O TRP A 2 4.490 -2.821 -4.514 1.00 12.30 O ATOM 17 CB TRP A 2 3.523 -3.963 -1.389 1.00 74.03 C ATOM 18 CG TRP A 2 2.226 -4.053 -0.642 1.00 44.12 C ATOM 19 CD1 TRP A 2 1.756 -5.128 0.057 1.00 42.23 C ATOM 20 CD2 TRP A 2 1.234 -3.028 -0.522 1.00 31.04 C ATOM 21 NE1 TRP A 2 0.531 -4.833 0.605 1.00 40.14 N ATOM 22 CE2 TRP A 2 0.189 -3.551 0.265 1.00 11.32 C ATOM 23 CE3 TRP A 2 1.127 -1.719 -1.000 1.00 22.33 C ATOM 24 CZ2 TRP A 2 -0.946 -2.809 0.582 1.00 74.53 C ATOM 25 CZ3 TRP A 2 0.000 -0.985 -0.685 1.00 74.10 C ATOM 26 CH2 TRP A 2 -1.025 -1.531 0.100 1.00 4.01 C ATOM 0 H TRP A 2 3.249 -6.218 -2.349 1.00 34.13 H new ATOM 0 HA TRP A 2 2.497 -3.657 -3.254 1.00 13.45 H new ATOM 0 HB2 TRP A 2 4.220 -4.696 -0.982 1.00 74.03 H new ATOM 0 HB3 TRP A 2 3.962 -2.979 -1.223 1.00 74.03 H new ATOM 0 HD1 TRP A 2 2.271 -6.071 0.163 1.00 42.23 H new ATOM 0 HE1 TRP A 2 -0.032 -5.466 1.173 1.00 40.14 H new ATOM 0 HE3 TRP A 2 1.912 -1.289 -1.605 1.00 22.33 H new ATOM 0 HZ2 TRP A 2 -1.736 -3.228 1.187 1.00 74.53 H new ATOM 0 HZ3 TRP A 2 -0.093 0.027 -1.050 1.00 74.10 H new ATOM 0 HH2 TRP A 2 -1.894 -0.931 0.329 1.00 4.01 H new ATOM 37 N THR A 3 5.772 -4.174 -3.253 1.00 54.11 N ATOM 38 CA THR A 3 7.020 -3.752 -3.875 1.00 41.13 C ATOM 39 C THR A 3 8.179 -4.643 -3.443 1.00 74.51 C ATOM 40 O THR A 3 8.265 -5.049 -2.284 1.00 15.25 O ATOM 41 CB THR A 3 7.355 -2.289 -3.527 1.00 22.31 C ATOM 42 OG1 THR A 3 6.622 -1.882 -2.366 1.00 43.01 O ATOM 43 CG2 THR A 3 7.025 -1.367 -4.691 1.00 5.34 C ATOM 0 H THR A 3 5.882 -4.877 -2.522 1.00 54.11 H new ATOM 0 HA THR A 3 6.881 -3.839 -4.953 1.00 41.13 H new ATOM 0 HB THR A 3 8.424 -2.222 -3.323 1.00 22.31 H new ATOM 0 HG1 THR A 3 6.841 -0.952 -2.150 1.00 43.01 H new ATOM 0 HG21 THR A 3 7.270 -0.339 -4.422 1.00 5.34 H new ATOM 0 HG22 THR A 3 7.606 -1.662 -5.565 1.00 5.34 H new ATOM 0 HG23 THR A 3 5.962 -1.438 -4.922 1.00 5.34 H new ATOM 51 N CYS A 4 9.069 -4.945 -4.382 1.00 71.42 N ATOM 52 CA CYS A 4 10.224 -5.789 -4.099 1.00 35.20 C ATOM 53 C CYS A 4 11.188 -5.089 -3.146 1.00 44.04 C ATOM 54 O CYS A 4 11.984 -5.736 -2.466 1.00 64.54 O ATOM 55 CB CYS A 4 10.946 -6.154 -5.397 1.00 41.44 C ATOM 56 SG CYS A 4 9.911 -7.053 -6.597 1.00 24.43 S ATOM 0 H CYS A 4 9.013 -4.618 -5.346 1.00 71.42 H new ATOM 0 HA CYS A 4 9.868 -6.702 -3.621 1.00 35.20 H new ATOM 0 HB2 CYS A 4 11.315 -5.241 -5.864 1.00 41.44 H new ATOM 0 HB3 CYS A 4 11.817 -6.763 -5.157 1.00 41.44 H new ATOM 61 N TRP A 5 11.111 -3.764 -3.103 1.00 54.03 N ATOM 62 CA TRP A 5 11.977 -2.976 -2.234 1.00 13.40 C ATOM 63 C TRP A 5 11.597 -3.166 -0.770 1.00 12.23 C ATOM 64 O TRP A 5 12.463 -3.334 0.089 1.00 74.21 O ATOM 65 CB TRP A 5 11.896 -1.494 -2.607 1.00 34.35 C ATOM 66 CG TRP A 5 12.856 -1.100 -3.687 1.00 62.24 C ATOM 67 CD1 TRP A 5 14.159 -0.722 -3.528 1.00 54.53 C ATOM 68 CD2 TRP A 5 12.589 -1.044 -5.093 1.00 32.21 C ATOM 69 NE1 TRP A 5 14.717 -0.433 -4.750 1.00 61.53 N ATOM 70 CE2 TRP A 5 13.775 -0.624 -5.726 1.00 61.51 C ATOM 71 CE3 TRP A 5 11.464 -1.310 -5.878 1.00 51.31 C ATOM 72 CZ2 TRP A 5 13.865 -0.464 -7.106 1.00 50.12 C ATOM 73 CZ3 TRP A 5 11.555 -1.150 -7.248 1.00 13.53 C ATOM 74 CH2 TRP A 5 12.748 -0.731 -7.851 1.00 2.34 C ATOM 0 H TRP A 5 10.458 -3.213 -3.660 1.00 54.03 H new ATOM 0 HA TRP A 5 13.001 -3.323 -2.372 1.00 13.40 H new ATOM 0 HB2 TRP A 5 10.881 -1.263 -2.931 1.00 34.35 H new ATOM 0 HB3 TRP A 5 12.092 -0.892 -1.720 1.00 34.35 H new ATOM 0 HD1 TRP A 5 14.675 -0.659 -2.581 1.00 54.53 H new ATOM 0 HE1 TRP A 5 15.677 -0.126 -4.905 1.00 61.53 H new ATOM 0 HE3 TRP A 5 10.540 -1.635 -5.423 1.00 51.31 H new ATOM 0 HZ2 TRP A 5 14.784 -0.141 -7.572 1.00 50.12 H new ATOM 0 HZ3 TRP A 5 10.691 -1.352 -7.864 1.00 13.53 H new ATOM 0 HH2 TRP A 5 12.787 -0.616 -8.924 1.00 2.34 H new ATOM 85 N SER A 6 10.297 -3.138 -0.491 1.00 43.14 N ATOM 86 CA SER A 6 9.804 -3.304 0.871 1.00 54.24 C ATOM 87 C SER A 6 10.188 -4.672 1.425 1.00 25.10 C ATOM 88 O SER A 6 10.276 -4.861 2.639 1.00 72.13 O ATOM 89 CB SER A 6 8.284 -3.135 0.909 1.00 55.33 C ATOM 90 OG SER A 6 7.922 -1.765 0.895 1.00 4.53 O ATOM 0 H SER A 6 9.567 -3.002 -1.190 1.00 43.14 H new ATOM 0 HA SER A 6 10.264 -2.537 1.494 1.00 54.24 H new ATOM 0 HB2 SER A 6 7.837 -3.641 0.053 1.00 55.33 H new ATOM 0 HB3 SER A 6 7.884 -3.611 1.805 1.00 55.33 H new ATOM 0 HG SER A 6 6.946 -1.684 0.918 1.00 4.53 H new ATOM 96 N CYS A 7 10.418 -5.624 0.527 1.00 73.21 N ATOM 97 CA CYS A 7 10.793 -6.976 0.924 1.00 51.05 C ATOM 98 C CYS A 7 12.196 -6.997 1.524 1.00 73.12 C ATOM 99 O CYS A 7 12.614 -7.992 2.118 1.00 40.04 O ATOM 100 CB CYS A 7 10.726 -7.920 -0.279 1.00 4.32 C ATOM 101 SG CYS A 7 9.050 -8.521 -0.660 1.00 73.22 S ATOM 0 H CYS A 7 10.351 -5.484 -0.481 1.00 73.21 H new ATOM 0 HA CYS A 7 10.087 -7.315 1.683 1.00 51.05 H new ATOM 0 HB2 CYS A 7 11.123 -7.405 -1.154 1.00 4.32 H new ATOM 0 HB3 CYS A 7 11.374 -8.776 -0.092 1.00 4.32 H new ATOM 106 N LEU A 8 12.917 -5.893 1.365 1.00 25.32 N ATOM 107 CA LEU A 8 14.274 -5.784 1.892 1.00 53.25 C ATOM 108 C LEU A 8 14.275 -5.870 3.414 1.00 4.14 C ATOM 109 O LEU A 8 15.100 -6.567 4.006 1.00 35.14 O ATOM 110 CB LEU A 8 14.911 -4.468 1.443 1.00 1.51 C ATOM 111 CG LEU A 8 16.208 -4.074 2.152 1.00 54.12 C ATOM 112 CD1 LEU A 8 17.207 -3.502 1.158 1.00 13.10 C ATOM 113 CD2 LEU A 8 15.925 -3.073 3.263 1.00 25.41 C ATOM 0 H LEU A 8 12.586 -5.061 0.876 1.00 25.32 H new ATOM 0 HA LEU A 8 14.859 -6.616 1.500 1.00 53.25 H new ATOM 0 HB2 LEU A 8 15.110 -4.530 0.373 1.00 1.51 H new ATOM 0 HB3 LEU A 8 14.184 -3.668 1.586 1.00 1.51 H new ATOM 0 HG LEU A 8 16.642 -4.969 2.598 1.00 54.12 H new ATOM 0 HD11 LEU A 8 18.123 -3.227 1.680 1.00 13.10 H new ATOM 0 HD12 LEU A 8 17.433 -4.250 0.398 1.00 13.10 H new ATOM 0 HD13 LEU A 8 16.782 -2.618 0.682 1.00 13.10 H new ATOM 0 HD21 LEU A 8 16.859 -2.804 3.757 1.00 25.41 H new ATOM 0 HD22 LEU A 8 15.468 -2.179 2.839 1.00 25.41 H new ATOM 0 HD23 LEU A 8 15.246 -3.518 3.990 1.00 25.41 H new ATOM 125 N VAL A 9 13.345 -5.158 4.043 1.00 24.24 N ATOM 126 CA VAL A 9 13.237 -5.157 5.497 1.00 2.44 C ATOM 127 C VAL A 9 12.852 -6.535 6.021 1.00 34.42 C ATOM 128 O VAL A 9 13.010 -6.828 7.207 1.00 62.02 O ATOM 129 CB VAL A 9 12.199 -4.127 5.982 1.00 44.21 C ATOM 130 CG1 VAL A 9 10.801 -4.527 5.535 1.00 4.51 C ATOM 131 CG2 VAL A 9 12.263 -3.979 7.495 1.00 54.55 C ATOM 0 H VAL A 9 12.656 -4.575 3.568 1.00 24.24 H new ATOM 0 HA VAL A 9 14.218 -4.885 5.887 1.00 2.44 H new ATOM 0 HB VAL A 9 12.434 -3.161 5.535 1.00 44.21 H new ATOM 0 HG11 VAL A 9 10.081 -3.788 5.887 1.00 4.51 H new ATOM 0 HG12 VAL A 9 10.767 -4.577 4.447 1.00 4.51 H new ATOM 0 HG13 VAL A 9 10.551 -5.503 5.951 1.00 4.51 H new ATOM 0 HG21 VAL A 9 11.523 -3.248 7.821 1.00 54.55 H new ATOM 0 HG22 VAL A 9 12.054 -4.940 7.964 1.00 54.55 H new ATOM 0 HG23 VAL A 9 13.258 -3.643 7.786 1.00 54.55 H new ATOM 141 N CYS A 10 12.345 -7.380 5.130 1.00 75.42 N ATOM 142 CA CYS A 10 11.936 -8.730 5.501 1.00 54.33 C ATOM 143 C CYS A 10 13.144 -9.578 5.886 1.00 2.34 C ATOM 144 O CYS A 10 13.019 -10.557 6.621 1.00 4.34 O ATOM 145 CB CYS A 10 11.182 -9.392 4.346 1.00 74.10 C ATOM 146 SG CYS A 10 9.588 -10.133 4.826 1.00 1.14 S ATOM 0 H CYS A 10 12.207 -7.154 4.145 1.00 75.42 H new ATOM 0 HA CYS A 10 11.275 -8.658 6.365 1.00 54.33 H new ATOM 0 HB2 CYS A 10 11.006 -8.649 3.568 1.00 74.10 H new ATOM 0 HB3 CYS A 10 11.814 -10.166 3.910 1.00 74.10 H new ATOM 151 N ALA A 11 14.314 -9.194 5.385 1.00 54.21 N ATOM 152 CA ALA A 11 15.545 -9.917 5.678 1.00 11.44 C ATOM 153 C ALA A 11 15.954 -9.735 7.136 1.00 42.30 C ATOM 154 O ALA A 11 16.858 -10.411 7.626 1.00 71.32 O ATOM 155 CB ALA A 11 16.661 -9.455 4.753 1.00 21.11 C ATOM 0 H ALA A 11 14.435 -8.386 4.774 1.00 54.21 H new ATOM 0 HA ALA A 11 15.364 -10.978 5.508 1.00 11.44 H new ATOM 0 HB1 ALA A 11 17.575 -10.003 4.983 1.00 21.11 H new ATOM 0 HB2 ALA A 11 16.376 -9.642 3.718 1.00 21.11 H new ATOM 0 HB3 ALA A 11 16.833 -8.388 4.895 1.00 21.11 H new ATOM 161 N ALA A 12 15.284 -8.816 7.824 1.00 72.22 N ATOM 162 CA ALA A 12 15.577 -8.546 9.226 1.00 64.52 C ATOM 163 C ALA A 12 15.116 -9.697 10.114 1.00 13.54 C ATOM 164 O ALA A 12 15.415 -9.731 11.308 1.00 13.25 O ATOM 165 CB ALA A 12 14.922 -7.244 9.661 1.00 33.44 C ATOM 0 H ALA A 12 14.534 -8.246 7.433 1.00 72.22 H new ATOM 0 HA ALA A 12 16.657 -8.449 9.334 1.00 64.52 H new ATOM 0 HB1 ALA A 12 15.149 -7.055 10.710 1.00 33.44 H new ATOM 0 HB2 ALA A 12 15.304 -6.424 9.054 1.00 33.44 H new ATOM 0 HB3 ALA A 12 13.842 -7.319 9.531 1.00 33.44 H new ATOM 171 N CYS A 13 14.385 -10.637 9.525 1.00 12.21 N ATOM 172 CA CYS A 13 13.880 -11.788 10.263 1.00 62.50 C ATOM 173 C CYS A 13 15.000 -12.786 10.546 1.00 34.12 C ATOM 174 O CYS A 13 15.152 -13.782 9.838 1.00 12.35 O ATOM 175 CB CYS A 13 12.759 -12.472 9.478 1.00 62.42 C ATOM 176 SG CYS A 13 11.084 -12.068 10.068 1.00 0.31 S ATOM 0 H CYS A 13 14.129 -10.624 8.538 1.00 12.21 H new ATOM 0 HA CYS A 13 13.484 -11.433 11.214 1.00 62.50 H new ATOM 0 HB2 CYS A 13 12.841 -12.190 8.428 1.00 62.42 H new ATOM 0 HB3 CYS A 13 12.900 -13.552 9.530 1.00 62.42 H new ATOM 181 N SER A 14 15.780 -12.511 11.586 1.00 24.33 N ATOM 182 CA SER A 14 16.888 -13.382 11.962 1.00 62.24 C ATOM 183 C SER A 14 16.560 -14.162 13.231 1.00 20.21 C ATOM 184 O SER A 14 17.067 -15.263 13.446 1.00 64.11 O ATOM 185 CB SER A 14 18.162 -12.561 12.169 1.00 64.21 C ATOM 186 OG SER A 14 18.450 -11.769 11.030 1.00 73.04 O ATOM 0 H SER A 14 15.666 -11.692 12.183 1.00 24.33 H new ATOM 0 HA SER A 14 17.050 -14.093 11.152 1.00 62.24 H new ATOM 0 HB2 SER A 14 18.047 -11.919 13.042 1.00 64.21 H new ATOM 0 HB3 SER A 14 18.999 -13.229 12.373 1.00 64.21 H new ATOM 0 HG SER A 14 19.268 -11.253 11.189 1.00 73.04 H new ATOM 192 N VAL A 15 15.707 -13.583 14.070 1.00 2.12 N ATOM 193 CA VAL A 15 15.309 -14.223 15.318 1.00 2.45 C ATOM 194 C VAL A 15 14.168 -15.207 15.092 1.00 73.33 C ATOM 195 O VAL A 15 13.916 -16.082 15.920 1.00 43.10 O ATOM 196 CB VAL A 15 14.875 -13.183 16.368 1.00 13.24 C ATOM 197 CG1 VAL A 15 14.616 -13.853 17.709 1.00 21.40 C ATOM 198 CG2 VAL A 15 15.925 -12.091 16.503 1.00 64.00 C ATOM 0 H VAL A 15 15.278 -12.672 13.908 1.00 2.12 H new ATOM 0 HA VAL A 15 16.181 -14.762 15.689 1.00 2.45 H new ATOM 0 HB VAL A 15 13.946 -12.722 16.034 1.00 13.24 H new ATOM 0 HG11 VAL A 15 14.311 -13.102 18.438 1.00 21.40 H new ATOM 0 HG12 VAL A 15 13.825 -14.595 17.598 1.00 21.40 H new ATOM 0 HG13 VAL A 15 15.527 -14.343 18.053 1.00 21.40 H new ATOM 0 HG21 VAL A 15 15.601 -11.365 17.249 1.00 64.00 H new ATOM 0 HG22 VAL A 15 16.872 -12.533 16.814 1.00 64.00 H new ATOM 0 HG23 VAL A 15 16.055 -11.591 15.543 1.00 64.00 H new ATOM 208 N GLU A 16 13.480 -15.059 13.964 1.00 43.44 N ATOM 209 CA GLU A 16 12.365 -15.936 13.628 1.00 15.55 C ATOM 210 C GLU A 16 12.328 -16.221 12.130 1.00 64.51 C ATOM 211 O GLU A 16 12.712 -15.380 11.316 1.00 11.13 O ATOM 212 CB GLU A 16 11.042 -15.306 14.071 1.00 73.52 C ATOM 213 CG GLU A 16 9.968 -16.325 14.415 1.00 24.32 C ATOM 214 CD GLU A 16 10.354 -17.205 15.589 1.00 52.32 C ATOM 215 OE1 GLU A 16 10.715 -16.654 16.650 1.00 70.41 O ATOM 216 OE2 GLU A 16 10.294 -18.444 15.446 1.00 52.04 O ATOM 0 H GLU A 16 13.676 -14.340 13.268 1.00 43.44 H new ATOM 0 HA GLU A 16 12.506 -16.879 14.156 1.00 15.55 H new ATOM 0 HB2 GLU A 16 11.223 -14.674 14.940 1.00 73.52 H new ATOM 0 HB3 GLU A 16 10.674 -14.657 13.276 1.00 73.52 H new ATOM 0 HG2 GLU A 16 9.039 -15.804 14.646 1.00 24.32 H new ATOM 0 HG3 GLU A 16 9.774 -16.951 13.544 1.00 24.32 H new ATOM 223 N LEU A 17 11.866 -17.414 11.772 1.00 33.24 N ATOM 224 CA LEU A 17 11.779 -17.813 10.372 1.00 43.02 C ATOM 225 C LEU A 17 10.515 -17.258 9.725 1.00 54.15 C ATOM 226 O LEU A 17 10.424 -17.156 8.500 1.00 21.13 O ATOM 227 CB LEU A 17 11.800 -19.338 10.253 1.00 14.10 C ATOM 228 CG LEU A 17 11.671 -19.903 8.838 1.00 55.30 C ATOM 229 CD1 LEU A 17 12.525 -21.151 8.681 1.00 2.14 C ATOM 230 CD2 LEU A 17 10.215 -20.207 8.516 1.00 72.11 C ATOM 0 H LEU A 17 11.546 -18.122 12.433 1.00 33.24 H new ATOM 0 HA LEU A 17 12.643 -17.402 9.849 1.00 43.02 H new ATOM 0 HB2 LEU A 17 12.732 -19.703 10.685 1.00 14.10 H new ATOM 0 HB3 LEU A 17 10.988 -19.741 10.859 1.00 14.10 H new ATOM 0 HG LEU A 17 12.029 -19.152 8.134 1.00 55.30 H new ATOM 0 HD11 LEU A 17 12.420 -21.539 7.668 1.00 2.14 H new ATOM 0 HD12 LEU A 17 13.570 -20.903 8.868 1.00 2.14 H new ATOM 0 HD13 LEU A 17 12.198 -21.908 9.394 1.00 2.14 H new ATOM 0 HD21 LEU A 17 10.142 -20.608 7.505 1.00 72.11 H new ATOM 0 HD22 LEU A 17 9.831 -20.940 9.226 1.00 72.11 H new ATOM 0 HD23 LEU A 17 9.628 -19.291 8.586 1.00 72.11 H new ATOM 242 N LEU A 18 9.541 -16.898 10.554 1.00 61.24 N ATOM 243 CA LEU A 18 8.281 -16.350 10.063 1.00 63.44 C ATOM 244 C LEU A 18 8.523 -15.108 9.212 1.00 53.24 C ATOM 245 O LEU A 18 8.075 -15.030 8.069 1.00 53.25 O ATOM 246 CB LEU A 18 7.360 -16.009 11.235 1.00 53.33 C ATOM 247 CG LEU A 18 6.064 -15.278 10.879 1.00 22.51 C ATOM 248 CD1 LEU A 18 5.189 -16.147 9.989 1.00 41.24 C ATOM 249 CD2 LEU A 18 5.313 -14.879 12.141 1.00 25.01 C ATOM 0 H LEU A 18 9.600 -16.976 11.569 1.00 61.24 H new ATOM 0 HA LEU A 18 7.802 -17.106 9.441 1.00 63.44 H new ATOM 0 HB2 LEU A 18 7.102 -16.935 11.750 1.00 53.33 H new ATOM 0 HB3 LEU A 18 7.917 -15.395 11.943 1.00 53.33 H new ATOM 0 HG LEU A 18 6.319 -14.372 10.330 1.00 22.51 H new ATOM 0 HD11 LEU A 18 4.272 -15.611 9.746 1.00 41.24 H new ATOM 0 HD12 LEU A 18 5.726 -16.383 9.070 1.00 41.24 H new ATOM 0 HD13 LEU A 18 4.942 -17.071 10.512 1.00 41.24 H new ATOM 0 HD21 LEU A 18 4.394 -14.360 11.869 1.00 25.01 H new ATOM 0 HD22 LEU A 18 5.069 -15.772 12.717 1.00 25.01 H new ATOM 0 HD23 LEU A 18 5.938 -14.219 12.743 1.00 25.01 H new HETATM 261 N DSG A 19 9.236 -14.139 9.777 1.00 74.00 N HETATM 262 CA DSG A 19 9.539 -12.901 9.069 1.00 43.31 C HETATM 263 C DSG A 19 10.301 -13.185 7.778 1.00 74.03 C HETATM 264 O DSG A 19 10.256 -12.398 6.831 1.00 34.02 O HETATM 265 CB DSG A 19 8.250 -12.138 8.757 1.00 62.13 C HETATM 266 CG DSG A 19 8.465 -10.638 8.702 1.00 52.14 C HETATM 267 OD1 DSG A 19 9.264 -10.143 7.907 1.00 41.22 O HETATM 268 ND2 DSG A 19 7.750 -9.907 9.548 1.00 14.54 N HETATM 0 HD22 DSG A 19 7.852 -8.892 9.557 1.00 14.54 H new HETATM 0 HD21 DSG A 19 7.099 -10.360 10.189 1.00 14.54 H new HETATM 0 HB3 DSG A 19 7.850 -12.480 7.802 1.00 62.13 H new HETATM 0 HB2 DSG A 19 7.502 -12.368 9.516 1.00 62.13 H new ATOM 274 N LEU A 20 11.000 -14.314 7.746 1.00 31.12 N ATOM 275 CA LEU A 20 11.772 -14.703 6.571 1.00 23.24 C ATOM 276 C LEU A 20 10.872 -14.838 5.348 1.00 74.41 C ATOM 277 O LEU A 20 11.336 -14.759 4.210 1.00 13.24 O ATOM 278 CB LEU A 20 12.502 -16.023 6.830 1.00 13.53 C ATOM 279 CG LEU A 20 13.840 -16.201 6.113 1.00 23.41 C ATOM 280 CD1 LEU A 20 14.976 -15.644 6.956 1.00 4.42 C ATOM 281 CD2 LEU A 20 14.082 -17.669 5.793 1.00 30.43 C ATOM 0 H LEU A 20 11.048 -14.976 8.520 1.00 31.12 H new ATOM 0 HA LEU A 20 12.506 -13.921 6.374 1.00 23.24 H new ATOM 0 HB2 LEU A 20 12.672 -16.117 7.903 1.00 13.53 H new ATOM 0 HB3 LEU A 20 11.844 -16.842 6.539 1.00 13.53 H new ATOM 0 HG LEU A 20 13.805 -15.646 5.176 1.00 23.41 H new ATOM 0 HD11 LEU A 20 15.920 -15.780 6.429 1.00 4.42 H new ATOM 0 HD12 LEU A 20 14.810 -14.582 7.135 1.00 4.42 H new ATOM 0 HD13 LEU A 20 15.014 -16.171 7.910 1.00 4.42 H new ATOM 0 HD21 LEU A 20 15.039 -17.777 5.283 1.00 30.43 H new ATOM 0 HD22 LEU A 20 14.097 -18.245 6.718 1.00 30.43 H new ATOM 0 HD23 LEU A 20 13.284 -18.037 5.149 1.00 30.43 H new ATOM 293 N VAL A 21 9.580 -15.042 5.589 1.00 3.55 N ATOM 294 CA VAL A 21 8.613 -15.184 4.508 1.00 64.44 C ATOM 295 C VAL A 21 8.549 -13.921 3.657 1.00 3.44 C ATOM 296 O VAL A 21 8.213 -13.971 2.474 1.00 43.14 O ATOM 297 CB VAL A 21 7.206 -15.497 5.050 1.00 1.22 C ATOM 298 CG1 VAL A 21 6.207 -15.614 3.909 1.00 44.40 C ATOM 299 CG2 VAL A 21 7.227 -16.769 5.883 1.00 23.35 C ATOM 0 H VAL A 21 9.180 -15.113 6.524 1.00 3.55 H new ATOM 0 HA VAL A 21 8.950 -16.017 3.891 1.00 64.44 H new ATOM 0 HB VAL A 21 6.892 -14.674 5.692 1.00 1.22 H new ATOM 0 HG11 VAL A 21 5.219 -15.835 4.312 1.00 44.40 H new ATOM 0 HG12 VAL A 21 6.172 -14.674 3.358 1.00 44.40 H new ATOM 0 HG13 VAL A 21 6.513 -16.417 3.238 1.00 44.40 H new ATOM 0 HG21 VAL A 21 6.224 -16.975 6.258 1.00 23.35 H new ATOM 0 HG22 VAL A 21 7.562 -17.603 5.266 1.00 23.35 H new ATOM 0 HG23 VAL A 21 7.910 -16.642 6.723 1.00 23.35 H new HETATM 309 N 2TL A 22 8.874 -12.786 4.269 1.00 45.55 N HETATM 310 CA 2TL A 22 8.856 -11.508 3.568 1.00 53.31 C HETATM 311 CB 2TL A 22 7.468 -11.218 2.965 1.00 2.10 C HETATM 312 OG1 2TL A 22 7.452 -9.870 2.482 1.00 2.25 O HETATM 313 CG2 2TL A 22 6.379 -11.371 4.016 1.00 71.12 C HETATM 314 C 2TL A 22 9.897 -11.475 2.456 1.00 64.25 C HETATM 315 O 2TL A 22 9.742 -10.759 1.467 1.00 14.11 O HETATM 0 HG23 2TL A 22 6.387 -12.390 4.403 1.00 71.12 H new HETATM 0 HG22 2TL A 22 6.560 -10.671 4.832 1.00 71.12 H new HETATM 0 HG21 2TL A 22 5.408 -11.161 3.567 1.00 71.12 H new HETATM 0 HG1 2TL A 22 8.259 -9.703 1.951 1.00 2.25 H new HETATM 0 HB 2TL A 22 7.280 -11.925 2.157 1.00 2.10 H new ATOM 322 N ALA A 23 10.960 -12.255 2.624 1.00 63.14 N ATOM 323 CA ALA A 23 12.027 -12.316 1.632 1.00 23.24 C ATOM 324 C ALA A 23 11.471 -12.614 0.244 1.00 12.03 C ATOM 325 O ALA A 23 12.051 -12.217 -0.766 1.00 21.14 O ATOM 326 CB ALA A 23 13.055 -13.366 2.028 1.00 61.25 C ATOM 0 H ALA A 23 11.105 -12.853 3.437 1.00 63.14 H new ATOM 0 HA ALA A 23 12.513 -11.341 1.597 1.00 23.24 H new ATOM 0 HB1 ALA A 23 13.846 -13.401 1.279 1.00 61.25 H new ATOM 0 HB2 ALA A 23 13.484 -13.108 2.997 1.00 61.25 H new ATOM 0 HB3 ALA A 23 12.573 -14.341 2.092 1.00 61.25 H new ATOM 332 N ALA A 24 10.343 -13.316 0.202 1.00 11.31 N ATOM 333 CA ALA A 24 9.708 -13.665 -1.062 1.00 73.34 C ATOM 334 C ALA A 24 9.481 -12.427 -1.924 1.00 22.53 C ATOM 335 O ALA A 24 9.452 -12.509 -3.152 1.00 73.42 O ATOM 336 CB ALA A 24 8.390 -14.384 -0.810 1.00 42.53 C ATOM 0 H ALA A 24 9.851 -13.654 1.029 1.00 11.31 H new ATOM 0 HA ALA A 24 10.377 -14.334 -1.603 1.00 73.34 H new ATOM 0 HB1 ALA A 24 7.926 -14.639 -1.763 1.00 42.53 H new ATOM 0 HB2 ALA A 24 8.576 -15.295 -0.242 1.00 42.53 H new ATOM 0 HB3 ALA A 24 7.723 -13.733 -0.245 1.00 42.53 H new HETATM 342 N 2TL A 25 9.321 -11.280 -1.272 1.00 54.20 N HETATM 343 CA 2TL A 25 9.097 -10.025 -1.978 1.00 50.32 C HETATM 344 CB 2TL A 25 7.859 -10.107 -2.891 1.00 11.50 C HETATM 345 OG1 2TL A 25 7.560 -8.792 -3.374 1.00 71.23 O HETATM 346 CG2 2TL A 25 6.654 -10.628 -2.123 1.00 12.22 C HETATM 347 C 2TL A 25 10.310 -9.643 -2.819 1.00 71.31 C HETATM 348 O 2TL A 25 10.177 -9.021 -3.872 1.00 73.41 O HETATM 0 HG23 2TL A 25 6.872 -11.624 -1.737 1.00 12.22 H new HETATM 0 HG22 2TL A 25 6.434 -9.957 -1.293 1.00 12.22 H new HETATM 0 HG21 2TL A 25 5.792 -10.677 -2.788 1.00 12.22 H new HETATM 0 HG1 2TL A 25 8.381 -8.369 -3.700 1.00 71.23 H new HETATM 0 HB 2TL A 25 8.073 -10.788 -3.715 1.00 11.50 H new ATOM 355 N GLY A 26 11.494 -10.020 -2.346 1.00 43.04 N ATOM 356 CA GLY A 26 12.714 -9.708 -3.068 1.00 3.55 C ATOM 357 C GLY A 26 12.709 -10.255 -4.481 1.00 54.00 C ATOM 358 O GLY A 26 13.446 -9.776 -5.342 1.00 73.02 O ATOM 0 H GLY A 26 11.630 -10.535 -1.476 1.00 43.04 H new ATOM 0 HA2 GLY A 26 12.846 -8.627 -3.101 1.00 3.55 H new ATOM 0 HA3 GLY A 26 13.567 -10.117 -2.527 1.00 3.55 H new ATOM 362 N ALA A 27 11.876 -11.263 -4.720 1.00 51.33 N ATOM 363 CA ALA A 27 11.777 -11.876 -6.039 1.00 43.41 C ATOM 364 C ALA A 27 11.481 -10.831 -7.109 1.00 54.43 C ATOM 365 O ALA A 27 11.823 -11.011 -8.278 1.00 1.51 O ATOM 366 CB ALA A 27 10.705 -12.955 -6.041 1.00 12.23 C ATOM 0 H ALA A 27 11.260 -11.672 -4.017 1.00 51.33 H new ATOM 0 HA ALA A 27 12.738 -12.334 -6.272 1.00 43.41 H new ATOM 0 HB1 ALA A 27 10.642 -13.404 -7.032 1.00 12.23 H new ATOM 0 HB2 ALA A 27 10.960 -13.723 -5.311 1.00 12.23 H new ATOM 0 HB3 ALA A 27 9.743 -12.513 -5.782 1.00 12.23 H new HETATM 372 N DSN A 28 10.841 -9.739 -6.702 1.00 42.34 N HETATM 373 CA DSN A 28 10.501 -8.663 -7.626 1.00 70.15 C HETATM 374 C DSN A 28 11.754 -8.105 -8.295 1.00 55.12 C HETATM 375 O DSN A 28 11.701 -7.600 -9.417 1.00 52.12 O HETATM 376 CB DSN A 28 9.522 -9.166 -8.690 1.00 25.04 C HETATM 377 OG DSN A 28 8.990 -8.090 -9.442 1.00 71.04 O HETATM 0 HG DSN A 28 9.289 -8.162 -10.373 1.00 71.04 H new HETATM 0 HB3 DSN A 28 10.030 -9.863 -9.356 1.00 25.04 H new HETATM 0 HB2 DSN A 28 8.711 -9.716 -8.212 1.00 25.04 H new ATOM 382 N THR A 29 12.881 -8.200 -7.598 1.00 4.43 N ATOM 383 CA THR A 29 14.148 -7.704 -8.122 1.00 31.04 C ATOM 384 C THR A 29 14.741 -8.675 -9.136 1.00 30.10 C ATOM 385 O THR A 29 15.521 -8.282 -10.003 1.00 21.22 O ATOM 386 CB THR A 29 15.170 -7.471 -6.993 1.00 12.40 C ATOM 387 OG1 THR A 29 15.623 -8.726 -6.475 1.00 62.42 O ATOM 388 CG2 THR A 29 14.558 -6.645 -5.871 1.00 41.03 C ATOM 0 H THR A 29 12.943 -8.616 -6.669 1.00 4.43 H new ATOM 0 HA THR A 29 13.937 -6.754 -8.613 1.00 31.04 H new ATOM 0 HB THR A 29 16.016 -6.923 -7.407 1.00 12.40 H new ATOM 0 HG1 THR A 29 14.852 -9.261 -6.193 1.00 62.42 H new ATOM 0 HG21 THR A 29 15.298 -6.493 -5.085 1.00 41.03 H new ATOM 0 HG22 THR A 29 14.241 -5.678 -6.262 1.00 41.03 H new ATOM 0 HG23 THR A 29 13.696 -7.171 -5.461 1.00 41.03 H new ATOM 396 N ALA A 30 14.366 -9.945 -9.022 1.00 54.12 N ATOM 397 CA ALA A 30 14.859 -10.972 -9.932 1.00 13.34 C ATOM 398 C ALA A 30 14.102 -10.942 -11.255 1.00 70.12 C ATOM 399 O ALA A 30 14.599 -11.417 -12.276 1.00 45.53 O ATOM 400 CB ALA A 30 14.746 -12.346 -9.288 1.00 12.45 C ATOM 0 H ALA A 30 13.722 -10.287 -8.309 1.00 54.12 H new ATOM 0 HA ALA A 30 15.909 -10.765 -10.139 1.00 13.34 H new ATOM 0 HB1 ALA A 30 15.118 -13.103 -9.978 1.00 12.45 H new ATOM 0 HB2 ALA A 30 15.337 -12.368 -8.372 1.00 12.45 H new ATOM 0 HB3 ALA A 30 13.702 -12.552 -9.051 1.00 12.45 H new ATOM 406 N SER A 31 12.897 -10.383 -11.230 1.00 54.51 N ATOM 407 CA SER A 31 12.069 -10.295 -12.428 1.00 22.44 C ATOM 408 C SER A 31 11.160 -9.071 -12.372 1.00 65.12 C ATOM 409 O SER A 31 10.205 -9.030 -11.599 1.00 54.03 O ATOM 410 CB SER A 31 11.227 -11.563 -12.585 1.00 0.13 C ATOM 411 OG SER A 31 10.549 -11.574 -13.829 1.00 11.31 O ATOM 0 H SER A 31 12.472 -9.984 -10.393 1.00 54.51 H new ATOM 0 HA SER A 31 12.729 -10.196 -13.290 1.00 22.44 H new ATOM 0 HB2 SER A 31 11.868 -12.441 -12.509 1.00 0.13 H new ATOM 0 HB3 SER A 31 10.503 -11.626 -11.772 1.00 0.13 H new ATOM 0 HG SER A 31 10.019 -12.395 -13.906 1.00 11.31 H new TER 417 SER A 31