USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 hydrogens (6 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 28 DTH HN2 : A 28 DTH N : A 27 PHE C :(H bumps) USER MOD NoAdj-H: A 28 DTH HA : A 28 DTH CA : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 28 DTH H : A 28 DTH N : A 27 PHE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -174:sc= -0.625 (180deg=-0.661) USER MOD Single : A 2 ASN : amide:sc= -0.0382 K(o=-0.038,f=-1) USER MOD Single : A 12 SER OG : rot 60:sc= 0.747 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.24 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 DTH OG1 : rot 22:sc= 0.836 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.620 -0.114 -0.427 1.00 61.33 N ATOM 2 CA GLY A 1 1.125 -1.174 -1.286 1.00 64.15 C ATOM 3 C GLY A 1 0.426 -0.641 -2.521 1.00 43.32 C ATOM 4 O GLY A 1 -0.481 -1.279 -3.053 1.00 40.11 O ATOM 0 H1 GLY A 1 2.176 -0.527 0.349 1.00 61.33 H new ATOM 0 H2 GLY A 1 2.221 0.529 -0.981 1.00 61.33 H new ATOM 0 H3 GLY A 1 0.817 0.417 -0.033 1.00 61.33 H new ATOM 0 HA2 GLY A 1 1.957 -1.810 -1.589 1.00 64.15 H new ATOM 0 HA3 GLY A 1 0.433 -1.801 -0.723 1.00 64.15 H new ATOM 8 N ASN A 2 0.848 0.534 -2.977 1.00 44.12 N ATOM 9 CA ASN A 2 0.255 1.154 -4.156 1.00 53.51 C ATOM 10 C ASN A 2 0.773 0.501 -5.434 1.00 10.42 C ATOM 11 O ASN A 2 1.957 0.185 -5.545 1.00 40.10 O ATOM 12 CB ASN A 2 0.559 2.654 -4.177 1.00 32.22 C ATOM 13 CG ASN A 2 -0.252 3.422 -3.152 1.00 13.55 C ATOM 14 OD1 ASN A 2 -1.394 3.069 -2.855 1.00 25.13 O ATOM 15 ND2 ASN A 2 0.335 4.481 -2.605 1.00 63.32 N ATOM 0 H ASN A 2 1.598 1.076 -2.548 1.00 44.12 H new ATOM 0 HA ASN A 2 -0.824 1.009 -4.107 1.00 53.51 H new ATOM 0 HB2 ASN A 2 1.621 2.809 -3.987 1.00 32.22 H new ATOM 0 HB3 ASN A 2 0.352 3.050 -5.171 1.00 32.22 H new ATOM 0 HD21 ASN A 2 -0.162 5.037 -1.910 1.00 63.32 H new ATOM 0 HD22 ASN A 2 1.283 4.738 -2.880 1.00 63.32 H new ATOM 22 N ALA A 3 -0.122 0.303 -6.396 1.00 14.14 N ATOM 23 CA ALA A 3 0.245 -0.309 -7.666 1.00 75.54 C ATOM 24 C ALA A 3 1.238 0.561 -8.429 1.00 22.44 C ATOM 25 O ALA A 3 2.026 0.062 -9.231 1.00 61.44 O ATOM 26 CB ALA A 3 -0.997 -0.559 -8.510 1.00 21.11 C ATOM 0 H ALA A 3 -1.107 0.558 -6.320 1.00 14.14 H new ATOM 0 HA ALA A 3 0.726 -1.264 -7.455 1.00 75.54 H new ATOM 0 HB1 ALA A 3 -0.708 -1.017 -9.456 1.00 21.11 H new ATOM 0 HB2 ALA A 3 -1.672 -1.227 -7.975 1.00 21.11 H new ATOM 0 HB3 ALA A 3 -1.502 0.387 -8.704 1.00 21.11 H new ATOM 32 N ALA A 4 1.195 1.864 -8.172 1.00 74.13 N ATOM 33 CA ALA A 4 2.092 2.803 -8.834 1.00 21.14 C ATOM 34 C ALA A 4 3.531 2.606 -8.369 1.00 43.35 C ATOM 35 O ALA A 4 4.464 2.645 -9.172 1.00 43.53 O ATOM 36 CB ALA A 4 1.643 4.233 -8.575 1.00 50.52 C ATOM 0 H ALA A 4 0.549 2.293 -7.510 1.00 74.13 H new ATOM 0 HA ALA A 4 2.054 2.611 -9.906 1.00 21.14 H new ATOM 0 HB1 ALA A 4 2.322 4.924 -9.075 1.00 50.52 H new ATOM 0 HB2 ALA A 4 0.633 4.373 -8.961 1.00 50.52 H new ATOM 0 HB3 ALA A 4 1.652 4.429 -7.503 1.00 50.52 H new ATOM 42 N CYS A 5 3.705 2.395 -7.069 1.00 41.41 N ATOM 43 CA CYS A 5 5.031 2.194 -6.497 1.00 72.21 C ATOM 44 C CYS A 5 5.688 0.944 -7.075 1.00 63.11 C ATOM 45 O CYS A 5 6.903 0.902 -7.270 1.00 61.20 O ATOM 46 CB CYS A 5 4.940 2.078 -4.974 1.00 72.32 C ATOM 47 SG CYS A 5 6.509 1.623 -4.168 1.00 51.11 S ATOM 0 H CYS A 5 2.944 2.359 -6.391 1.00 41.41 H new ATOM 0 HA CYS A 5 5.645 3.058 -6.753 1.00 72.21 H new ATOM 0 HB2 CYS A 5 4.598 3.030 -4.568 1.00 72.32 H new ATOM 0 HB3 CYS A 5 4.185 1.334 -4.721 1.00 72.32 H new ATOM 52 N VAL A 6 4.877 -0.073 -7.347 1.00 54.04 N ATOM 53 CA VAL A 6 5.378 -1.324 -7.904 1.00 41.44 C ATOM 54 C VAL A 6 6.139 -1.081 -9.203 1.00 53.12 C ATOM 55 O VAL A 6 7.020 -1.858 -9.573 1.00 15.12 O ATOM 56 CB VAL A 6 4.233 -2.318 -8.171 1.00 71.42 C ATOM 57 CG1 VAL A 6 4.779 -3.625 -8.725 1.00 71.51 C ATOM 58 CG2 VAL A 6 3.432 -2.561 -6.901 1.00 30.31 C ATOM 0 H VAL A 6 3.869 -0.055 -7.191 1.00 54.04 H new ATOM 0 HA VAL A 6 6.055 -1.751 -7.164 1.00 41.44 H new ATOM 0 HB VAL A 6 3.566 -1.886 -8.917 1.00 71.42 H new ATOM 0 HG11 VAL A 6 3.955 -4.315 -8.908 1.00 71.51 H new ATOM 0 HG12 VAL A 6 5.305 -3.432 -9.660 1.00 71.51 H new ATOM 0 HG13 VAL A 6 5.469 -4.066 -8.005 1.00 71.51 H new ATOM 0 HG21 VAL A 6 2.627 -3.266 -7.108 1.00 30.31 H new ATOM 0 HG22 VAL A 6 4.086 -2.972 -6.132 1.00 30.31 H new ATOM 0 HG23 VAL A 6 3.009 -1.619 -6.552 1.00 30.31 H new ATOM 68 N ILE A 7 5.793 0.002 -9.891 1.00 70.02 N ATOM 69 CA ILE A 7 6.445 0.348 -11.148 1.00 74.13 C ATOM 70 C ILE A 7 7.929 0.629 -10.939 1.00 73.22 C ATOM 71 O ILE A 7 8.727 0.533 -11.871 1.00 14.33 O ATOM 72 CB ILE A 7 5.788 1.578 -11.803 1.00 21.21 C ATOM 73 CG1 ILE A 7 4.309 1.304 -12.085 1.00 3.21 C ATOM 74 CG2 ILE A 7 6.518 1.948 -13.085 1.00 51.04 C ATOM 75 CD1 ILE A 7 3.452 2.551 -12.078 1.00 62.40 C ATOM 0 H ILE A 7 5.065 0.655 -9.599 1.00 70.02 H new ATOM 0 HA ILE A 7 6.330 -0.511 -11.810 1.00 74.13 H new ATOM 0 HB ILE A 7 5.857 2.419 -11.113 1.00 21.21 H new ATOM 0 HG12 ILE A 7 4.217 0.815 -13.055 1.00 3.21 H new ATOM 0 HG13 ILE A 7 3.928 0.607 -11.339 1.00 3.21 H new ATOM 0 HG21 ILE A 7 6.042 2.819 -13.536 1.00 51.04 H new ATOM 0 HG22 ILE A 7 7.558 2.180 -12.857 1.00 51.04 H new ATOM 0 HG23 ILE A 7 6.477 1.111 -13.782 1.00 51.04 H new ATOM 0 HD11 ILE A 7 2.416 2.282 -12.285 1.00 62.40 H new ATOM 0 HD12 ILE A 7 3.514 3.030 -11.101 1.00 62.40 H new ATOM 0 HD13 ILE A 7 3.807 3.241 -12.843 1.00 62.40 H new ATOM 87 N GLY A 8 8.292 0.975 -9.708 1.00 24.42 N ATOM 88 CA GLY A 8 9.681 1.262 -9.398 1.00 14.34 C ATOM 89 C GLY A 8 10.337 0.156 -8.596 1.00 71.20 C ATOM 90 O GLY A 8 11.561 0.113 -8.469 1.00 10.43 O ATOM 0 H GLY A 8 7.650 1.062 -8.920 1.00 24.42 H new ATOM 0 HA2 GLY A 8 10.234 1.411 -10.326 1.00 14.34 H new ATOM 0 HA3 GLY A 8 9.740 2.196 -8.839 1.00 14.34 H new ATOM 94 N CYS A 9 9.522 -0.742 -8.052 1.00 41.02 N ATOM 95 CA CYS A 9 10.030 -1.853 -7.257 1.00 34.24 C ATOM 96 C CYS A 9 10.790 -2.846 -8.131 1.00 53.04 C ATOM 97 O CYS A 9 11.572 -3.656 -7.633 1.00 33.12 O ATOM 98 CB CYS A 9 8.878 -2.564 -6.542 1.00 4.41 C ATOM 99 SG CYS A 9 8.661 -2.064 -4.804 1.00 22.14 S ATOM 0 H CYS A 9 8.507 -0.722 -8.148 1.00 41.02 H new ATOM 0 HA CYS A 9 10.718 -1.450 -6.514 1.00 34.24 H new ATOM 0 HB2 CYS A 9 7.952 -2.369 -7.084 1.00 4.41 H new ATOM 0 HB3 CYS A 9 9.049 -3.640 -6.581 1.00 4.41 H new ATOM 104 N ILE A 10 10.554 -2.776 -9.437 1.00 64.32 N ATOM 105 CA ILE A 10 11.218 -3.667 -10.381 1.00 75.50 C ATOM 106 C ILE A 10 12.731 -3.487 -10.337 1.00 21.55 C ATOM 107 O ILE A 10 13.485 -4.386 -10.707 1.00 71.32 O ATOM 108 CB ILE A 10 10.726 -3.429 -11.821 1.00 34.31 C ATOM 109 CG1 ILE A 10 9.218 -3.672 -11.915 1.00 12.34 C ATOM 110 CG2 ILE A 10 11.474 -4.330 -12.792 1.00 72.30 C ATOM 111 CD1 ILE A 10 8.409 -2.401 -12.054 1.00 20.01 C ATOM 0 H ILE A 10 9.909 -2.112 -9.865 1.00 64.32 H new ATOM 0 HA ILE A 10 10.967 -4.685 -10.083 1.00 75.50 H new ATOM 0 HB ILE A 10 10.926 -2.392 -12.090 1.00 34.31 H new ATOM 0 HG12 ILE A 10 9.015 -4.318 -12.769 1.00 12.34 H new ATOM 0 HG13 ILE A 10 8.888 -4.208 -11.025 1.00 12.34 H new ATOM 0 HG21 ILE A 10 11.115 -4.150 -13.805 1.00 72.30 H new ATOM 0 HG22 ILE A 10 12.541 -4.113 -12.741 1.00 72.30 H new ATOM 0 HG23 ILE A 10 11.303 -5.373 -12.526 1.00 72.30 H new ATOM 0 HD11 ILE A 10 7.349 -2.649 -12.115 1.00 20.01 H new ATOM 0 HD12 ILE A 10 8.583 -1.763 -11.188 1.00 20.01 H new ATOM 0 HD13 ILE A 10 8.711 -1.875 -12.959 1.00 20.01 H new ATOM 123 N GLY A 11 13.170 -2.319 -9.878 1.00 54.10 N ATOM 124 CA GLY A 11 14.592 -2.042 -9.791 1.00 74.34 C ATOM 125 C GLY A 11 14.883 -0.577 -9.537 1.00 52.42 C ATOM 126 O GLY A 11 15.511 0.090 -10.360 1.00 14.24 O ATOM 0 H GLY A 11 12.566 -1.559 -9.565 1.00 54.10 H new ATOM 0 HA2 GLY A 11 15.027 -2.640 -8.990 1.00 74.34 H new ATOM 0 HA3 GLY A 11 15.076 -2.350 -10.718 1.00 74.34 H new ATOM 130 N SER A 12 14.424 -0.073 -8.396 1.00 22.13 N ATOM 131 CA SER A 12 14.634 1.325 -8.038 1.00 22.21 C ATOM 132 C SER A 12 15.967 1.507 -7.318 1.00 40.01 C ATOM 133 O SER A 12 16.854 2.214 -7.798 1.00 14.42 O ATOM 134 CB SER A 12 13.491 1.824 -7.152 1.00 70.12 C ATOM 135 OG SER A 12 12.514 2.509 -7.918 1.00 25.44 O ATOM 0 H SER A 12 13.904 -0.612 -7.703 1.00 22.13 H new ATOM 0 HA SER A 12 14.654 1.911 -8.957 1.00 22.21 H new ATOM 0 HB2 SER A 12 13.030 0.980 -6.639 1.00 70.12 H new ATOM 0 HB3 SER A 12 13.886 2.488 -6.383 1.00 70.12 H new ATOM 0 HG SER A 12 12.151 1.906 -8.599 1.00 25.44 H new ATOM 141 N CYS A 13 16.101 0.864 -6.163 1.00 63.43 N ATOM 142 CA CYS A 13 17.324 0.953 -5.375 1.00 44.30 C ATOM 143 C CYS A 13 18.538 0.548 -6.206 1.00 62.13 C ATOM 144 O CYS A 13 19.603 1.158 -6.109 1.00 51.41 O ATOM 145 CB CYS A 13 17.223 0.064 -4.134 1.00 15.40 C ATOM 146 SG CYS A 13 16.718 -1.650 -4.487 1.00 24.21 S ATOM 0 H CYS A 13 15.377 0.275 -5.752 1.00 63.43 H new ATOM 0 HA CYS A 13 17.449 1.990 -5.062 1.00 44.30 H new ATOM 0 HB2 CYS A 13 18.190 0.050 -3.630 1.00 15.40 H new ATOM 0 HB3 CYS A 13 16.508 0.507 -3.440 1.00 15.40 H new ATOM 151 N VAL A 14 18.370 -0.486 -7.024 1.00 72.41 N ATOM 152 CA VAL A 14 19.450 -0.973 -7.874 1.00 21.13 C ATOM 153 C VAL A 14 20.083 0.166 -8.665 1.00 0.23 C ATOM 154 O VAL A 14 21.290 0.171 -8.908 1.00 21.31 O ATOM 155 CB VAL A 14 18.951 -2.050 -8.856 1.00 14.45 C ATOM 156 CG1 VAL A 14 18.431 -3.263 -8.099 1.00 43.21 C ATOM 157 CG2 VAL A 14 17.875 -1.480 -9.768 1.00 43.33 C ATOM 0 H VAL A 14 17.496 -1.003 -7.116 1.00 72.41 H new ATOM 0 HA VAL A 14 20.198 -1.413 -7.214 1.00 21.13 H new ATOM 0 HB VAL A 14 19.789 -2.370 -9.475 1.00 14.45 H new ATOM 0 HG11 VAL A 14 18.083 -4.013 -8.809 1.00 43.21 H new ATOM 0 HG12 VAL A 14 19.232 -3.683 -7.491 1.00 43.21 H new ATOM 0 HG13 VAL A 14 17.605 -2.963 -7.454 1.00 43.21 H new ATOM 0 HG21 VAL A 14 17.533 -2.254 -10.456 1.00 43.33 H new ATOM 0 HG22 VAL A 14 17.035 -1.132 -9.167 1.00 43.33 H new ATOM 0 HG23 VAL A 14 18.285 -0.645 -10.336 1.00 43.33 H new ATOM 167 N ILE A 15 19.261 1.131 -9.063 1.00 74.21 N ATOM 168 CA ILE A 15 19.740 2.277 -9.825 1.00 65.34 C ATOM 169 C ILE A 15 20.619 3.179 -8.966 1.00 43.43 C ATOM 170 O ILE A 15 21.601 3.747 -9.446 1.00 74.32 O ATOM 171 CB ILE A 15 18.572 3.105 -10.392 1.00 63.01 C ATOM 172 CG1 ILE A 15 17.702 2.241 -11.307 1.00 64.33 C ATOM 173 CG2 ILE A 15 19.099 4.318 -11.144 1.00 11.32 C ATOM 174 CD1 ILE A 15 18.422 1.762 -12.549 1.00 34.01 C ATOM 0 H ILE A 15 18.259 1.142 -8.870 1.00 74.21 H new ATOM 0 HA ILE A 15 20.329 1.882 -10.653 1.00 65.34 H new ATOM 0 HB ILE A 15 17.958 3.455 -9.562 1.00 63.01 H new ATOM 0 HG12 ILE A 15 17.346 1.376 -10.747 1.00 64.33 H new ATOM 0 HG13 ILE A 15 16.822 2.812 -11.604 1.00 64.33 H new ATOM 0 HG21 ILE A 15 18.262 4.893 -11.539 1.00 11.32 H new ATOM 0 HG22 ILE A 15 19.680 4.942 -10.466 1.00 11.32 H new ATOM 0 HG23 ILE A 15 19.733 3.989 -11.967 1.00 11.32 H new ATOM 0 HD11 ILE A 15 17.745 1.156 -13.151 1.00 34.01 H new ATOM 0 HD12 ILE A 15 18.754 2.621 -13.131 1.00 34.01 H new ATOM 0 HD13 ILE A 15 19.286 1.163 -12.261 1.00 34.01 H new ATOM 186 N SER A 16 20.261 3.307 -7.693 1.00 30.54 N ATOM 187 CA SER A 16 21.016 4.142 -6.766 1.00 32.11 C ATOM 188 C SER A 16 21.983 3.300 -5.939 1.00 72.34 C ATOM 189 O SER A 16 22.377 3.688 -4.841 1.00 1.25 O ATOM 190 CB SER A 16 20.064 4.902 -5.840 1.00 70.11 C ATOM 191 OG SER A 16 19.686 6.145 -6.406 1.00 61.21 O ATOM 0 H SER A 16 19.452 2.843 -7.279 1.00 30.54 H new ATOM 0 HA SER A 16 21.594 4.859 -7.350 1.00 32.11 H new ATOM 0 HB2 SER A 16 19.176 4.299 -5.652 1.00 70.11 H new ATOM 0 HB3 SER A 16 20.545 5.069 -4.876 1.00 70.11 H new ATOM 0 HG SER A 16 19.076 6.610 -5.796 1.00 61.21 H new ATOM 197 N GLU A 17 22.360 2.144 -6.478 1.00 1.14 N ATOM 198 CA GLU A 17 23.280 1.246 -5.790 1.00 2.14 C ATOM 199 C GLU A 17 22.823 0.993 -4.356 1.00 22.31 C ATOM 200 O GLU A 17 23.625 1.017 -3.424 1.00 4.45 O ATOM 201 CB GLU A 17 24.694 1.831 -5.790 1.00 23.40 C ATOM 202 CG GLU A 17 25.785 0.784 -5.636 1.00 3.54 C ATOM 203 CD GLU A 17 27.082 1.367 -5.109 1.00 2.54 C ATOM 204 OE1 GLU A 17 27.095 1.833 -3.950 1.00 13.32 O ATOM 205 OE2 GLU A 17 28.084 1.358 -5.854 1.00 53.21 O ATOM 0 H GLU A 17 22.043 1.808 -7.387 1.00 1.14 H new ATOM 0 HA GLU A 17 23.287 0.296 -6.324 1.00 2.14 H new ATOM 0 HB2 GLU A 17 24.853 2.375 -6.721 1.00 23.40 H new ATOM 0 HB3 GLU A 17 24.779 2.554 -4.979 1.00 23.40 H new ATOM 0 HG2 GLU A 17 25.441 0.002 -4.959 1.00 3.54 H new ATOM 0 HG3 GLU A 17 25.969 0.311 -6.601 1.00 3.54 H new ATOM 212 N GLY A 18 21.527 0.750 -4.188 1.00 73.43 N ATOM 213 CA GLY A 18 20.984 0.496 -2.866 1.00 63.04 C ATOM 214 C GLY A 18 21.029 -0.973 -2.493 1.00 54.44 C ATOM 215 O GLY A 18 20.675 -1.835 -3.298 1.00 42.13 O ATOM 0 H GLY A 18 20.843 0.724 -4.944 1.00 73.43 H new ATOM 0 HA2 GLY A 18 21.544 1.072 -2.130 1.00 63.04 H new ATOM 0 HA3 GLY A 18 19.953 0.846 -2.827 1.00 63.04 H new ATOM 219 N ILE A 19 21.465 -1.258 -1.271 1.00 60.14 N ATOM 220 CA ILE A 19 21.555 -2.633 -0.795 1.00 13.45 C ATOM 221 C ILE A 19 20.170 -3.213 -0.526 1.00 43.22 C ATOM 222 O ILE A 19 19.999 -4.429 -0.455 1.00 15.15 O ATOM 223 CB ILE A 19 22.397 -2.729 0.491 1.00 2.41 C ATOM 224 CG1 ILE A 19 21.820 -1.815 1.574 1.00 4.33 C ATOM 225 CG2 ILE A 19 23.847 -2.368 0.203 1.00 53.43 C ATOM 226 CD1 ILE A 19 22.421 -2.046 2.943 1.00 5.00 C ATOM 0 H ILE A 19 21.761 -0.556 -0.593 1.00 60.14 H new ATOM 0 HA ILE A 19 22.041 -3.209 -1.582 1.00 13.45 H new ATOM 0 HB ILE A 19 22.364 -3.756 0.854 1.00 2.41 H new ATOM 0 HG12 ILE A 19 21.982 -0.776 1.286 1.00 4.33 H new ATOM 0 HG13 ILE A 19 20.742 -1.966 1.629 1.00 4.33 H new ATOM 0 HG21 ILE A 19 24.429 -2.440 1.122 1.00 53.43 H new ATOM 0 HG22 ILE A 19 24.253 -3.056 -0.539 1.00 53.43 H new ATOM 0 HG23 ILE A 19 23.899 -1.349 -0.180 1.00 53.43 H new ATOM 0 HD11 ILE A 19 21.965 -1.364 3.660 1.00 5.00 H new ATOM 0 HD12 ILE A 19 22.236 -3.075 3.253 1.00 5.00 H new ATOM 0 HD13 ILE A 19 23.495 -1.866 2.904 1.00 5.00 H new ATOM 238 N GLY A 20 19.184 -2.333 -0.380 1.00 72.12 N ATOM 239 CA GLY A 20 17.826 -2.777 -0.123 1.00 42.12 C ATOM 240 C GLY A 20 17.013 -2.920 -1.394 1.00 53.12 C ATOM 241 O GLY A 20 15.807 -2.670 -1.399 1.00 45.33 O ATOM 0 H GLY A 20 19.301 -1.321 -0.435 1.00 72.12 H new ATOM 0 HA2 GLY A 20 17.852 -3.734 0.397 1.00 42.12 H new ATOM 0 HA3 GLY A 20 17.334 -2.066 0.541 1.00 42.12 H new ATOM 245 N SER A 21 17.673 -3.322 -2.475 1.00 71.15 N ATOM 246 CA SER A 21 17.004 -3.493 -3.760 1.00 41.40 C ATOM 247 C SER A 21 15.817 -4.442 -3.632 1.00 54.14 C ATOM 248 O SER A 21 14.710 -4.134 -4.078 1.00 20.24 O ATOM 249 CB SER A 21 17.987 -4.025 -4.804 1.00 64.21 C ATOM 250 OG SER A 21 18.366 -5.360 -4.514 1.00 53.33 O ATOM 0 H SER A 21 18.670 -3.535 -2.487 1.00 71.15 H new ATOM 0 HA SER A 21 16.635 -2.519 -4.082 1.00 41.40 H new ATOM 0 HB2 SER A 21 17.532 -3.980 -5.793 1.00 64.21 H new ATOM 0 HB3 SER A 21 18.872 -3.390 -4.831 1.00 64.21 H new ATOM 0 HG SER A 21 18.993 -5.678 -5.197 1.00 53.33 H new ATOM 255 N LEU A 22 16.054 -5.597 -3.022 1.00 21.35 N ATOM 256 CA LEU A 22 15.005 -6.594 -2.834 1.00 40.42 C ATOM 257 C LEU A 22 13.835 -6.011 -2.049 1.00 15.32 C ATOM 258 O LEU A 22 12.673 -6.298 -2.340 1.00 24.34 O ATOM 259 CB LEU A 22 15.562 -7.819 -2.107 1.00 51.14 C ATOM 260 CG LEU A 22 16.131 -8.925 -2.996 1.00 60.42 C ATOM 261 CD1 LEU A 22 16.981 -9.884 -2.177 1.00 3.21 C ATOM 262 CD2 LEU A 22 15.009 -9.674 -3.701 1.00 12.25 C ATOM 0 H LEU A 22 16.964 -5.867 -2.648 1.00 21.35 H new ATOM 0 HA LEU A 22 14.645 -6.896 -3.817 1.00 40.42 H new ATOM 0 HB2 LEU A 22 16.346 -7.487 -1.427 1.00 51.14 H new ATOM 0 HB3 LEU A 22 14.768 -8.245 -1.494 1.00 51.14 H new ATOM 0 HG LEU A 22 16.766 -8.465 -3.753 1.00 60.42 H new ATOM 0 HD11 LEU A 22 17.377 -10.664 -2.827 1.00 3.21 H new ATOM 0 HD12 LEU A 22 17.806 -9.339 -1.719 1.00 3.21 H new ATOM 0 HD13 LEU A 22 16.369 -10.337 -1.397 1.00 3.21 H new ATOM 0 HD21 LEU A 22 15.433 -10.457 -4.329 1.00 12.25 H new ATOM 0 HD22 LEU A 22 14.348 -10.122 -2.959 1.00 12.25 H new ATOM 0 HD23 LEU A 22 14.441 -8.980 -4.320 1.00 12.25 H new ATOM 274 N VAL A 23 14.148 -5.188 -1.053 1.00 10.11 N ATOM 275 CA VAL A 23 13.122 -4.561 -0.227 1.00 64.34 C ATOM 276 C VAL A 23 12.688 -3.222 -0.812 1.00 64.14 C ATOM 277 O VAL A 23 11.980 -2.451 -0.166 1.00 44.25 O ATOM 278 CB VAL A 23 13.619 -4.343 1.214 1.00 14.33 C ATOM 279 CG1 VAL A 23 13.848 -5.677 1.908 1.00 13.44 C ATOM 280 CG2 VAL A 23 14.888 -3.505 1.219 1.00 2.21 C ATOM 0 H VAL A 23 15.104 -4.940 -0.798 1.00 10.11 H new ATOM 0 HA VAL A 23 12.269 -5.240 -0.211 1.00 64.34 H new ATOM 0 HB VAL A 23 12.851 -3.801 1.766 1.00 14.33 H new ATOM 0 HG11 VAL A 23 14.199 -5.502 2.925 1.00 13.44 H new ATOM 0 HG12 VAL A 23 12.913 -6.237 1.938 1.00 13.44 H new ATOM 0 HG13 VAL A 23 14.596 -6.249 1.359 1.00 13.44 H new ATOM 0 HG21 VAL A 23 15.225 -3.361 2.246 1.00 2.21 H new ATOM 0 HG22 VAL A 23 15.664 -4.017 0.651 1.00 2.21 H new ATOM 0 HG23 VAL A 23 14.685 -2.535 0.764 1.00 2.21 H new ATOM 290 N GLY A 24 13.118 -2.952 -2.041 1.00 62.04 N ATOM 291 CA GLY A 24 12.764 -1.705 -2.694 1.00 32.21 C ATOM 292 C GLY A 24 11.267 -1.554 -2.882 1.00 3.15 C ATOM 293 O GLY A 24 10.773 -0.455 -3.138 1.00 23.24 O ATOM 0 H GLY A 24 13.705 -3.575 -2.596 1.00 62.04 H new ATOM 0 HA2 GLY A 24 13.139 -0.870 -2.103 1.00 32.21 H new ATOM 0 HA3 GLY A 24 13.256 -1.654 -3.665 1.00 32.21 H new ATOM 297 N THR A 25 10.542 -2.661 -2.756 1.00 14.33 N ATOM 298 CA THR A 25 9.093 -2.647 -2.916 1.00 21.32 C ATOM 299 C THR A 25 8.442 -1.670 -1.944 1.00 54.23 C ATOM 300 O THR A 25 7.331 -1.195 -2.178 1.00 53.04 O ATOM 301 CB THR A 25 8.491 -4.048 -2.698 1.00 32.10 C ATOM 302 OG1 THR A 25 8.503 -4.375 -1.304 1.00 34.11 O ATOM 303 CG2 THR A 25 9.268 -5.098 -3.477 1.00 70.50 C ATOM 0 H THR A 25 10.934 -3.578 -2.544 1.00 14.33 H new ATOM 0 HA THR A 25 8.891 -2.327 -3.938 1.00 21.32 H new ATOM 0 HB THR A 25 7.463 -4.038 -3.059 1.00 32.10 H new ATOM 0 HG1 THR A 25 8.117 -5.266 -1.174 1.00 34.11 H new ATOM 0 HG21 THR A 25 8.824 -6.079 -3.307 1.00 70.50 H new ATOM 0 HG22 THR A 25 9.232 -4.862 -4.541 1.00 70.50 H new ATOM 0 HG23 THR A 25 10.305 -5.106 -3.142 1.00 70.50 H new ATOM 310 N ALA A 26 9.140 -1.373 -0.854 1.00 2.45 N ATOM 311 CA ALA A 26 8.630 -0.449 0.152 1.00 23.02 C ATOM 312 C ALA A 26 8.947 0.996 -0.218 1.00 62.23 C ATOM 313 O ALA A 26 8.150 1.900 0.030 1.00 14.33 O ATOM 314 CB ALA A 26 9.209 -0.785 1.519 1.00 41.42 C ATOM 0 H ALA A 26 10.061 -1.759 -0.644 1.00 2.45 H new ATOM 0 HA ALA A 26 7.546 -0.557 0.192 1.00 23.02 H new ATOM 0 HB1 ALA A 26 8.820 -0.087 2.260 1.00 41.42 H new ATOM 0 HB2 ALA A 26 8.927 -1.801 1.794 1.00 41.42 H new ATOM 0 HB3 ALA A 26 10.296 -0.707 1.483 1.00 41.42 H new ATOM 320 N PHE A 27 10.117 1.206 -0.813 1.00 54.34 N ATOM 321 CA PHE A 27 10.540 2.542 -1.217 1.00 13.33 C ATOM 322 C PHE A 27 9.463 3.224 -2.056 1.00 32.31 C ATOM 323 O PHE A 27 9.310 4.445 -2.019 1.00 11.10 O ATOM 324 CB PHE A 27 11.848 2.469 -2.007 1.00 11.20 C ATOM 325 CG PHE A 27 13.074 2.514 -1.141 1.00 65.33 C ATOM 326 CD1 PHE A 27 13.313 1.522 -0.203 1.00 52.32 C ATOM 327 CD2 PHE A 27 13.989 3.547 -1.265 1.00 51.33 C ATOM 328 CE1 PHE A 27 14.441 1.560 0.595 1.00 72.12 C ATOM 329 CE2 PHE A 27 15.119 3.590 -0.470 1.00 72.05 C ATOM 330 CZ PHE A 27 15.344 2.596 0.462 1.00 64.25 C ATOM 0 H PHE A 27 10.789 0.468 -1.026 1.00 54.34 H new ATOM 0 HA PHE A 27 10.701 3.133 -0.315 1.00 13.33 H new ATOM 0 HB2 PHE A 27 11.859 1.549 -2.592 1.00 11.20 H new ATOM 0 HB3 PHE A 27 11.882 3.297 -2.715 1.00 11.20 H new ATOM 0 HD1 PHE A 27 12.610 0.710 -0.094 1.00 52.32 H new ATOM 0 HD2 PHE A 27 13.817 4.328 -1.991 1.00 51.33 H new ATOM 0 HE1 PHE A 27 14.616 0.780 1.322 1.00 72.12 H new ATOM 0 HE2 PHE A 27 15.825 4.400 -0.578 1.00 72.05 H new ATOM 0 HZ PHE A 27 16.225 2.629 1.086 1.00 64.25 H new HETATM 340 N DTH A 28 8.718 2.425 -2.814 1.00 34.24 N HETATM 341 CA DTH A 28 7.655 2.949 -3.662 1.00 33.11 C HETATM 342 CB DTH A 28 8.226 3.708 -4.875 1.00 23.55 C HETATM 343 CG2 DTH A 28 9.357 2.921 -5.521 1.00 53.11 C HETATM 344 OG1 DTH A 28 8.706 4.994 -4.466 1.00 73.43 O HETATM 345 C DTH A 28 6.737 3.881 -2.880 1.00 53.41 C HETATM 346 O DTH A 28 6.185 4.834 -3.433 1.00 63.02 O HETATM 0 HG23 DTH A 28 10.155 2.768 -4.795 1.00 53.11 H new HETATM 0 HG22 DTH A 28 8.982 1.954 -5.857 1.00 53.11 H new HETATM 0 HG21 DTH A 28 9.745 3.476 -6.375 1.00 53.11 H new HETATM 0 HG1 DTH A 28 8.893 4.982 -3.504 1.00 73.43 H new HETATM 0 HB DTH A 28 7.428 3.834 -5.606 1.00 23.55 H new ATOM 353 N LEU A 29 6.576 3.602 -1.591 1.00 73.25 N ATOM 354 CA LEU A 29 5.723 4.416 -0.733 1.00 12.23 C ATOM 355 C LEU A 29 6.542 5.101 0.357 1.00 70.41 C ATOM 356 O LEU A 29 6.203 5.033 1.538 1.00 63.54 O ATOM 357 CB LEU A 29 4.631 3.553 -0.099 1.00 34.20 C ATOM 358 CG LEU A 29 5.101 2.263 0.574 1.00 12.04 C ATOM 359 CD1 LEU A 29 4.195 1.910 1.744 1.00 53.33 C ATOM 360 CD2 LEU A 29 5.145 1.122 -0.431 1.00 64.13 C ATOM 0 H LEU A 29 7.025 2.818 -1.117 1.00 73.25 H new ATOM 0 HA LEU A 29 5.258 5.185 -1.350 1.00 12.23 H new ATOM 0 HB2 LEU A 29 4.105 4.155 0.642 1.00 34.20 H new ATOM 0 HB3 LEU A 29 3.907 3.293 -0.871 1.00 34.20 H new ATOM 0 HG LEU A 29 6.109 2.423 0.957 1.00 12.04 H new ATOM 0 HD11 LEU A 29 4.545 0.989 2.210 1.00 53.33 H new ATOM 0 HD12 LEU A 29 4.214 2.718 2.476 1.00 53.33 H new ATOM 0 HD13 LEU A 29 3.175 1.770 1.385 1.00 53.33 H new ATOM 0 HD21 LEU A 29 5.482 0.212 0.066 1.00 64.13 H new ATOM 0 HD22 LEU A 29 4.149 0.962 -0.844 1.00 64.13 H new ATOM 0 HD23 LEU A 29 5.836 1.373 -1.236 1.00 64.13 H new ATOM 372 N GLY A 30 7.622 5.762 -0.049 1.00 15.51 N ATOM 373 CA GLY A 30 8.471 6.452 0.905 1.00 60.24 C ATOM 374 C GLY A 30 9.940 6.134 0.708 1.00 60.10 C ATOM 375 O GLY A 30 10.786 7.027 0.749 1.00 41.01 O ATOM 0 H GLY A 30 7.924 5.832 -1.021 1.00 15.51 H new ATOM 0 HA2 GLY A 30 8.319 7.527 0.811 1.00 60.24 H new ATOM 0 HA3 GLY A 30 8.175 6.176 1.917 1.00 60.24 H new TER 379 GLY A 30