USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 158 hydrogens (19 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 28 3HD H1 : A 28 3HD C1 : A 2 THR OG1 :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.559 K(o=-0.56,f=-5.5!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -2.46 X(o=-2.5,f=-2.8!) USER MOD Single : A 20 ASN : amide:sc= 0.00255 K(o=0.0026,f=-2.2!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -46:sc= 0.23 USER MOD Single : A 28 3HD O2 : rot 148:sc= 0.057 USER MOD Single : A 28 3HD O4 : rot -150:sc= 0.806 USER MOD Single : A 28 3HD O6 : rot 180:sc= 0.91 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 13.113 3.136 -5.999 1.00 41.45 N HETATM 2 CA PCA A 1 12.337 2.220 -5.146 1.00 12.44 C HETATM 3 CB PCA A 1 13.190 0.948 -5.100 1.00 12.20 C HETATM 4 CG PCA A 1 14.144 1.089 -6.287 1.00 11.14 C HETATM 5 CD PCA A 1 14.081 2.558 -6.699 1.00 53.33 C HETATM 6 OE PCA A 1 14.800 3.139 -7.539 1.00 20.12 O HETATM 7 C PCA A 1 12.113 2.793 -3.748 1.00 21.43 C HETATM 8 O PCA A 1 13.091 3.084 -3.060 1.00 32.40 O HETATM 0 H2 PCA A 1 13.243 2.709 -6.939 1.00 41.45 H new HETATM 0 HA PCA A 1 11.335 2.042 -5.537 1.00 12.44 H new HETATM 0 HB2 PCA A 1 13.735 0.868 -4.159 1.00 12.20 H new HETATM 0 HB3 PCA A 1 12.574 0.053 -5.189 1.00 12.20 H new HETATM 0 HG2 PCA A 1 15.159 0.804 -6.009 1.00 11.14 H new HETATM 0 HG3 PCA A 1 13.844 0.439 -7.109 1.00 11.14 H new ATOM 15 N THR A 2 10.855 2.946 -3.351 1.00 31.23 N ATOM 16 CA THR A 2 10.528 3.482 -2.035 1.00 22.54 C ATOM 17 C THR A 2 9.189 2.943 -1.544 1.00 22.24 C ATOM 18 O THR A 2 8.295 2.653 -2.340 1.00 52.05 O ATOM 19 CB THR A 2 10.488 5.011 -2.080 1.00 4.30 C ATOM 20 OG1 THR A 2 9.403 5.477 -2.894 1.00 12.14 O ATOM 21 CG2 THR A 2 11.776 5.571 -2.645 1.00 32.14 C ATOM 0 H THR A 2 10.044 2.706 -3.922 1.00 31.23 H new ATOM 0 HA THR A 2 11.304 3.165 -1.339 1.00 22.54 H new ATOM 0 HB THR A 2 10.352 5.354 -1.054 1.00 4.30 H new ATOM 0 HG21 THR A 2 11.721 6.659 -2.666 1.00 32.14 H new ATOM 0 HG22 THR A 2 12.613 5.262 -2.019 1.00 32.14 H new ATOM 0 HG23 THR A 2 11.923 5.196 -3.658 1.00 32.14 H new ATOM 28 N CYS A 3 9.056 2.810 -0.228 1.00 12.30 N ATOM 29 CA CYS A 3 7.825 2.305 0.368 1.00 4.40 C ATOM 30 C CYS A 3 7.268 3.293 1.391 1.00 53.11 C ATOM 31 O CYS A 3 8.018 3.880 2.171 1.00 43.15 O ATOM 32 CB CYS A 3 8.072 0.949 1.033 1.00 12.35 C ATOM 33 SG CYS A 3 7.956 -0.473 -0.102 1.00 2.02 S ATOM 0 H CYS A 3 9.785 3.045 0.445 1.00 12.30 H new ATOM 0 HA CYS A 3 7.091 2.182 -0.428 1.00 4.40 H new ATOM 0 HB2 CYS A 3 9.062 0.956 1.489 1.00 12.35 H new ATOM 0 HB3 CYS A 3 7.351 0.816 1.839 1.00 12.35 H new ATOM 38 N VAL A 4 5.951 3.471 1.378 1.00 35.52 N ATOM 39 CA VAL A 4 5.294 4.388 2.304 1.00 63.33 C ATOM 40 C VAL A 4 4.456 3.632 3.328 1.00 11.04 C ATOM 41 O VAL A 4 4.275 2.418 3.225 1.00 15.00 O ATOM 42 CB VAL A 4 4.391 5.391 1.559 1.00 3.32 C ATOM 43 CG1 VAL A 4 5.209 6.226 0.587 1.00 31.20 C ATOM 44 CG2 VAL A 4 3.264 4.668 0.837 1.00 11.20 C ATOM 0 H VAL A 4 5.318 2.993 0.737 1.00 35.52 H new ATOM 0 HA VAL A 4 6.085 4.934 2.818 1.00 63.33 H new ATOM 0 HB VAL A 4 3.945 6.062 2.293 1.00 3.32 H new ATOM 0 HG11 VAL A 4 4.555 6.928 0.070 1.00 31.20 H new ATOM 0 HG12 VAL A 4 5.973 6.778 1.135 1.00 31.20 H new ATOM 0 HG13 VAL A 4 5.687 5.572 -0.142 1.00 31.20 H new ATOM 0 HG21 VAL A 4 2.639 5.395 0.318 1.00 11.20 H new ATOM 0 HG22 VAL A 4 3.684 3.969 0.114 1.00 11.20 H new ATOM 0 HG23 VAL A 4 2.660 4.121 1.561 1.00 11.20 H new ATOM 54 N SER A 5 3.944 4.359 4.317 1.00 2.54 N ATOM 55 CA SER A 5 3.121 3.760 5.361 1.00 55.22 C ATOM 56 C SER A 5 1.919 3.035 4.763 1.00 43.32 C ATOM 57 O SER A 5 1.784 1.819 4.902 1.00 41.34 O ATOM 58 CB SER A 5 2.646 4.832 6.343 1.00 32.14 C ATOM 59 OG SER A 5 2.588 4.325 7.665 1.00 52.42 O ATOM 0 H SER A 5 4.085 5.364 4.417 1.00 2.54 H new ATOM 0 HA SER A 5 3.732 3.032 5.894 1.00 55.22 H new ATOM 0 HB2 SER A 5 3.322 5.687 6.308 1.00 32.14 H new ATOM 0 HB3 SER A 5 1.661 5.192 6.045 1.00 32.14 H new ATOM 0 HG SER A 5 2.283 5.031 8.273 1.00 52.42 H new ATOM 65 N CYS A 6 1.048 3.787 4.096 1.00 24.51 N ATOM 66 CA CYS A 6 -0.140 3.212 3.479 1.00 14.50 C ATOM 67 C CYS A 6 -0.518 3.957 2.204 1.00 42.54 C ATOM 68 O CYS A 6 -0.595 5.185 2.192 1.00 54.32 O ATOM 69 CB CYS A 6 -1.322 3.261 4.447 1.00 51.04 C ATOM 70 SG CYS A 6 -1.083 2.338 5.998 1.00 2.34 S ATOM 0 H CYS A 6 1.144 4.795 3.970 1.00 24.51 H new ATOM 0 HA CYS A 6 0.093 2.177 3.230 1.00 14.50 H new ATOM 0 HB2 CYS A 6 -1.531 4.303 4.690 1.00 51.04 H new ATOM 0 HB3 CYS A 6 -2.204 2.869 3.940 1.00 51.04 H new ATOM 75 N VAL A 7 -0.782 3.206 1.141 1.00 74.44 N ATOM 76 CA VAL A 7 -1.186 3.797 -0.128 1.00 11.50 C ATOM 77 C VAL A 7 -2.598 3.346 -0.479 1.00 74.44 C ATOM 78 O VAL A 7 -2.867 2.151 -0.582 1.00 74.44 O ATOM 79 CB VAL A 7 -0.228 3.414 -1.275 1.00 42.02 C ATOM 80 CG1 VAL A 7 1.018 4.288 -1.246 1.00 1.04 C ATOM 81 CG2 VAL A 7 0.141 1.941 -1.195 1.00 41.21 C ATOM 0 H VAL A 7 -0.723 2.188 1.133 1.00 74.44 H new ATOM 0 HA VAL A 7 -1.153 4.880 -0.011 1.00 11.50 H new ATOM 0 HB VAL A 7 -0.740 3.584 -2.222 1.00 42.02 H new ATOM 0 HG11 VAL A 7 1.682 4.003 -2.062 1.00 1.04 H new ATOM 0 HG12 VAL A 7 0.732 5.334 -1.359 1.00 1.04 H new ATOM 0 HG13 VAL A 7 1.534 4.154 -0.295 1.00 1.04 H new ATOM 0 HG21 VAL A 7 0.817 1.690 -2.012 1.00 41.21 H new ATOM 0 HG22 VAL A 7 0.632 1.740 -0.243 1.00 41.21 H new ATOM 0 HG23 VAL A 7 -0.762 1.335 -1.272 1.00 41.21 H new ATOM 91 N ASN A 8 -3.501 4.304 -0.642 1.00 35.50 N ATOM 92 CA ASN A 8 -4.890 3.992 -0.956 1.00 64.33 C ATOM 93 C ASN A 8 -5.073 3.651 -2.431 1.00 74.21 C ATOM 94 O ASN A 8 -4.397 4.201 -3.301 1.00 12.03 O ATOM 95 CB ASN A 8 -5.795 5.164 -0.572 1.00 63.43 C ATOM 96 CG ASN A 8 -7.223 4.730 -0.310 1.00 23.14 C ATOM 97 OD1 ASN A 8 -7.877 4.148 -1.175 1.00 31.30 O ATOM 98 ND2 ASN A 8 -7.715 5.013 0.891 1.00 11.44 N ATOM 0 H ASN A 8 -3.298 5.300 -0.562 1.00 35.50 H new ATOM 0 HA ASN A 8 -5.170 3.114 -0.374 1.00 64.33 H new ATOM 0 HB2 ASN A 8 -5.397 5.650 0.319 1.00 63.43 H new ATOM 0 HB3 ASN A 8 -5.784 5.905 -1.371 1.00 63.43 H new ATOM 0 HD21 ASN A 8 -8.671 4.746 1.126 1.00 11.44 H new ATOM 0 HD22 ASN A 8 -7.137 5.497 1.578 1.00 11.44 H new ATOM 105 N PHE A 9 -6.002 2.739 -2.697 1.00 41.24 N ATOM 106 CA PHE A 9 -6.300 2.308 -4.056 1.00 32.20 C ATOM 107 C PHE A 9 -7.802 2.095 -4.227 1.00 40.11 C ATOM 108 O PHE A 9 -8.434 1.392 -3.435 1.00 43.13 O ATOM 109 CB PHE A 9 -5.553 1.014 -4.383 1.00 31.21 C ATOM 110 CG PHE A 9 -4.059 1.141 -4.298 1.00 53.41 C ATOM 111 CD1 PHE A 9 -3.405 2.204 -4.899 1.00 12.24 C ATOM 112 CD2 PHE A 9 -3.309 0.195 -3.618 1.00 3.00 C ATOM 113 CE1 PHE A 9 -2.031 2.322 -4.823 1.00 55.02 C ATOM 114 CE2 PHE A 9 -1.934 0.307 -3.538 1.00 51.42 C ATOM 115 CZ PHE A 9 -1.294 1.372 -4.141 1.00 22.21 C ATOM 0 H PHE A 9 -6.566 2.281 -1.981 1.00 41.24 H new ATOM 0 HA PHE A 9 -5.971 3.088 -4.743 1.00 32.20 H new ATOM 0 HB2 PHE A 9 -5.882 0.232 -3.698 1.00 31.21 H new ATOM 0 HB3 PHE A 9 -5.825 0.692 -5.388 1.00 31.21 H new ATOM 0 HD1 PHE A 9 -3.976 2.949 -5.433 1.00 12.24 H new ATOM 0 HD2 PHE A 9 -3.805 -0.640 -3.145 1.00 3.00 H new ATOM 0 HE1 PHE A 9 -1.533 3.156 -5.296 1.00 55.02 H new ATOM 0 HE2 PHE A 9 -1.361 -0.437 -3.005 1.00 51.42 H new ATOM 0 HZ PHE A 9 -0.220 1.462 -4.080 1.00 22.21 H new ATOM 125 N GLY A 10 -8.368 2.713 -5.259 1.00 0.23 N ATOM 126 CA GLY A 10 -9.790 2.583 -5.512 1.00 60.32 C ATOM 127 C GLY A 10 -10.636 3.122 -4.373 1.00 15.21 C ATOM 128 O GLY A 10 -11.826 2.818 -4.281 1.00 61.13 O ATOM 0 H GLY A 10 -7.866 3.301 -5.924 1.00 0.23 H new ATOM 0 HA2 GLY A 10 -10.042 3.114 -6.430 1.00 60.32 H new ATOM 0 HA3 GLY A 10 -10.032 1.533 -5.674 1.00 60.32 H new ATOM 132 N ASN A 11 -10.025 3.922 -3.503 1.00 11.23 N ATOM 133 CA ASN A 11 -10.733 4.502 -2.367 1.00 71.23 C ATOM 134 C ASN A 11 -11.361 3.411 -1.504 1.00 72.34 C ATOM 135 O ASN A 11 -12.536 3.490 -1.142 1.00 65.53 O ATOM 136 CB ASN A 11 -11.812 5.472 -2.853 1.00 24.44 C ATOM 137 CG ASN A 11 -11.231 6.781 -3.350 1.00 2.21 C ATOM 138 OD1 ASN A 11 -11.190 7.772 -2.621 1.00 40.53 O ATOM 139 ND2 ASN A 11 -10.776 6.791 -4.598 1.00 74.32 N ATOM 0 H ASN A 11 -9.041 4.183 -3.564 1.00 11.23 H new ATOM 0 HA ASN A 11 -10.011 5.049 -1.760 1.00 71.23 H new ATOM 0 HB2 ASN A 11 -12.383 5.004 -3.654 1.00 24.44 H new ATOM 0 HB3 ASN A 11 -12.509 5.673 -2.040 1.00 24.44 H new ATOM 0 HD21 ASN A 11 -10.373 7.643 -4.987 1.00 74.32 H new ATOM 0 HD22 ASN A 11 -10.830 5.946 -5.167 1.00 74.32 H new ATOM 146 N GLY A 12 -10.571 2.393 -1.178 1.00 72.25 N ATOM 147 CA GLY A 12 -11.072 1.303 -0.361 1.00 31.12 C ATOM 148 C GLY A 12 -9.979 0.352 0.089 1.00 60.42 C ATOM 149 O GLY A 12 -10.019 -0.162 1.208 1.00 63.42 O ATOM 0 H GLY A 12 -9.596 2.303 -1.464 1.00 72.25 H new ATOM 0 HA2 GLY A 12 -11.573 1.713 0.516 1.00 31.12 H new ATOM 0 HA3 GLY A 12 -11.821 0.747 -0.925 1.00 31.12 H new ATOM 153 N PHE A 13 -9.001 0.108 -0.780 1.00 12.42 N ATOM 154 CA PHE A 13 -7.903 -0.794 -0.453 1.00 52.42 C ATOM 155 C PHE A 13 -6.617 -0.021 -0.185 1.00 13.20 C ATOM 156 O PHE A 13 -6.443 1.098 -0.663 1.00 4.43 O ATOM 157 CB PHE A 13 -7.681 -1.793 -1.591 1.00 24.15 C ATOM 158 CG PHE A 13 -8.635 -2.954 -1.566 1.00 4.11 C ATOM 159 CD1 PHE A 13 -10.004 -2.742 -1.584 1.00 13.04 C ATOM 160 CD2 PHE A 13 -8.162 -4.255 -1.522 1.00 12.34 C ATOM 161 CE1 PHE A 13 -10.884 -3.808 -1.562 1.00 43.52 C ATOM 162 CE2 PHE A 13 -9.036 -5.324 -1.499 1.00 53.31 C ATOM 163 CZ PHE A 13 -10.399 -5.101 -1.519 1.00 63.22 C ATOM 0 H PHE A 13 -8.947 0.521 -1.711 1.00 12.42 H new ATOM 0 HA PHE A 13 -8.173 -1.335 0.454 1.00 52.42 H new ATOM 0 HB2 PHE A 13 -7.779 -1.273 -2.544 1.00 24.15 H new ATOM 0 HB3 PHE A 13 -6.660 -2.171 -1.538 1.00 24.15 H new ATOM 0 HD1 PHE A 13 -10.388 -1.733 -1.616 1.00 13.04 H new ATOM 0 HD2 PHE A 13 -7.097 -4.436 -1.505 1.00 12.34 H new ATOM 0 HE1 PHE A 13 -11.949 -3.630 -1.578 1.00 43.52 H new ATOM 0 HE2 PHE A 13 -8.654 -6.334 -1.465 1.00 53.31 H new ATOM 0 HZ PHE A 13 -11.084 -5.936 -1.501 1.00 63.22 H new ATOM 173 N CYS A 14 -5.717 -0.629 0.580 1.00 43.43 N ATOM 174 CA CYS A 14 -4.442 0.000 0.907 1.00 12.42 C ATOM 175 C CYS A 14 -3.276 -0.868 0.452 1.00 45.31 C ATOM 176 O CYS A 14 -3.432 -2.068 0.220 1.00 64.43 O ATOM 177 CB CYS A 14 -4.334 0.257 2.410 1.00 31.42 C ATOM 178 SG CYS A 14 -5.082 1.824 2.953 1.00 64.23 S ATOM 0 H CYS A 14 -5.846 -1.556 0.985 1.00 43.43 H new ATOM 0 HA CYS A 14 -4.399 0.953 0.380 1.00 12.42 H new ATOM 0 HB2 CYS A 14 -4.812 -0.565 2.943 1.00 31.42 H new ATOM 0 HB3 CYS A 14 -3.282 0.252 2.694 1.00 31.42 H new ATOM 183 N GLY A 15 -2.107 -0.251 0.333 1.00 0.05 N ATOM 184 CA GLY A 15 -0.924 -0.973 -0.086 1.00 5.31 C ATOM 185 C GLY A 15 0.305 -0.563 0.698 1.00 44.12 C ATOM 186 O GLY A 15 0.407 0.576 1.154 1.00 44.41 O ATOM 0 H GLY A 15 -1.958 0.741 0.520 1.00 0.05 H new ATOM 0 HA2 GLY A 15 -1.091 -2.043 0.037 1.00 5.31 H new ATOM 0 HA3 GLY A 15 -0.751 -0.798 -1.148 1.00 5.31 H new ATOM 190 N ASP A 16 1.238 -1.490 0.853 1.00 0.10 N ATOM 191 CA ASP A 16 2.470 -1.221 1.585 1.00 42.41 C ATOM 192 C ASP A 16 3.507 -0.552 0.684 1.00 34.10 C ATOM 193 O ASP A 16 4.548 -0.095 1.156 1.00 53.41 O ATOM 194 CB ASP A 16 3.041 -2.525 2.147 1.00 22.42 C ATOM 195 CG ASP A 16 3.590 -3.426 1.056 1.00 45.15 C ATOM 196 OD1 ASP A 16 3.252 -3.196 -0.128 1.00 43.33 O ATOM 197 OD2 ASP A 16 4.362 -4.351 1.376 1.00 54.01 O ATOM 0 H ASP A 16 1.167 -2.437 0.482 1.00 0.10 H new ATOM 0 HA ASP A 16 2.236 -0.543 2.406 1.00 42.41 H new ATOM 0 HB2 ASP A 16 3.833 -2.296 2.860 1.00 22.42 H new ATOM 0 HB3 ASP A 16 2.262 -3.054 2.696 1.00 22.42 H new ATOM 202 N ASN A 17 3.224 -0.516 -0.618 1.00 2.44 N ATOM 203 CA ASN A 17 4.136 0.075 -1.590 1.00 43.34 C ATOM 204 C ASN A 17 5.328 -0.848 -1.846 1.00 0.11 C ATOM 205 O ASN A 17 6.270 -0.478 -2.546 1.00 34.34 O ATOM 206 CB ASN A 17 4.627 1.445 -1.112 1.00 14.40 C ATOM 207 CG ASN A 17 5.244 2.260 -2.232 1.00 60.33 C ATOM 208 OD1 ASN A 17 5.462 1.757 -3.334 1.00 53.35 O ATOM 209 ND2 ASN A 17 5.530 3.527 -1.955 1.00 4.32 N ATOM 0 H ASN A 17 2.366 -0.891 -1.023 1.00 2.44 H new ATOM 0 HA ASN A 17 3.590 0.207 -2.524 1.00 43.34 H new ATOM 0 HB2 ASN A 17 3.792 1.998 -0.682 1.00 14.40 H new ATOM 0 HB3 ASN A 17 5.362 1.308 -0.318 1.00 14.40 H new ATOM 0 HD21 ASN A 17 5.947 4.124 -2.669 1.00 4.32 H new ATOM 0 HD22 ASN A 17 5.333 3.903 -1.028 1.00 4.32 H new ATOM 216 N CYS A 18 5.278 -2.052 -1.276 1.00 2.05 N ATOM 217 CA CYS A 18 6.349 -3.025 -1.444 1.00 25.34 C ATOM 218 C CYS A 18 5.825 -4.306 -2.097 1.00 53.42 C ATOM 219 O CYS A 18 6.600 -5.201 -2.434 1.00 41.43 O ATOM 220 CB CYS A 18 6.981 -3.357 -0.091 1.00 60.35 C ATOM 221 SG CYS A 18 7.137 -1.935 1.043 1.00 51.34 S ATOM 0 H CYS A 18 4.505 -2.374 -0.694 1.00 2.05 H new ATOM 0 HA CYS A 18 7.105 -2.586 -2.096 1.00 25.34 H new ATOM 0 HB2 CYS A 18 6.384 -4.129 0.395 1.00 60.35 H new ATOM 0 HB3 CYS A 18 7.971 -3.780 -0.261 1.00 60.35 H new ATOM 226 N GLY A 19 4.506 -4.389 -2.274 1.00 1.20 N ATOM 227 CA GLY A 19 3.910 -5.563 -2.885 1.00 51.41 C ATOM 228 C GLY A 19 2.772 -6.152 -2.065 1.00 2.31 C ATOM 229 O GLY A 19 2.338 -7.275 -2.321 1.00 1.53 O ATOM 0 H GLY A 19 3.842 -3.663 -2.004 1.00 1.20 H new ATOM 0 HA2 GLY A 19 3.538 -5.300 -3.875 1.00 51.41 H new ATOM 0 HA3 GLY A 19 4.679 -6.322 -3.025 1.00 51.41 H new ATOM 233 N ASN A 20 2.286 -5.401 -1.077 1.00 5.31 N ATOM 234 CA ASN A 20 1.195 -5.872 -0.229 1.00 62.21 C ATOM 235 C ASN A 20 -0.082 -5.072 -0.472 1.00 15.55 C ATOM 236 O ASN A 20 -0.036 -3.873 -0.741 1.00 11.00 O ATOM 237 CB ASN A 20 1.585 -5.775 1.247 1.00 11.23 C ATOM 238 CG ASN A 20 0.664 -6.579 2.142 1.00 0.11 C ATOM 239 OD1 ASN A 20 -0.034 -7.483 1.684 1.00 2.32 O ATOM 240 ND2 ASN A 20 0.657 -6.252 3.429 1.00 53.05 N ATOM 0 H ASN A 20 2.629 -4.469 -0.846 1.00 5.31 H new ATOM 0 HA ASN A 20 1.005 -6.914 -0.486 1.00 62.21 H new ATOM 0 HB2 ASN A 20 2.609 -6.127 1.373 1.00 11.23 H new ATOM 0 HB3 ASN A 20 1.567 -4.730 1.557 1.00 11.23 H new ATOM 0 HD21 ASN A 20 0.057 -6.758 4.080 1.00 53.05 H new ATOM 0 HD22 ASN A 20 1.252 -5.495 3.766 1.00 53.05 H new ATOM 247 N SER A 21 -1.219 -5.750 -0.359 1.00 23.55 N ATOM 248 CA SER A 21 -2.518 -5.115 -0.553 1.00 25.24 C ATOM 249 C SER A 21 -3.526 -5.659 0.454 1.00 54.31 C ATOM 250 O SER A 21 -3.541 -6.854 0.746 1.00 71.31 O ATOM 251 CB SER A 21 -3.014 -5.341 -1.979 1.00 22.41 C ATOM 252 OG SER A 21 -3.683 -6.585 -2.099 1.00 0.21 O ATOM 0 H SER A 21 -1.267 -6.743 -0.133 1.00 23.55 H new ATOM 0 HA SER A 21 -2.409 -4.042 -0.392 1.00 25.24 H new ATOM 0 HB2 SER A 21 -3.688 -4.534 -2.264 1.00 22.41 H new ATOM 0 HB3 SER A 21 -2.171 -5.311 -2.669 1.00 22.41 H new ATOM 0 HG SER A 21 -3.991 -6.703 -3.022 1.00 0.21 H new ATOM 258 N TRP A 22 -4.356 -4.775 0.999 1.00 73.12 N ATOM 259 CA TRP A 22 -5.347 -5.177 1.990 1.00 24.21 C ATOM 260 C TRP A 22 -6.460 -4.140 2.118 1.00 15.35 C ATOM 261 O TRP A 22 -6.232 -2.946 1.933 1.00 45.02 O ATOM 262 CB TRP A 22 -4.665 -5.363 3.343 1.00 2.12 C ATOM 263 CG TRP A 22 -4.044 -4.100 3.848 1.00 20.21 C ATOM 264 CD1 TRP A 22 -4.587 -3.229 4.743 1.00 41.51 C ATOM 265 CD2 TRP A 22 -2.774 -3.554 3.471 1.00 75.22 C ATOM 266 NE1 TRP A 22 -3.733 -2.173 4.953 1.00 42.34 N ATOM 267 CE2 TRP A 22 -2.612 -2.349 4.182 1.00 20.23 C ATOM 268 CE3 TRP A 22 -1.757 -3.966 2.604 1.00 33.34 C ATOM 269 CZ2 TRP A 22 -1.476 -1.553 4.051 1.00 14.54 C ATOM 270 CZ3 TRP A 22 -0.632 -3.177 2.474 1.00 32.30 C ATOM 271 CH2 TRP A 22 -0.499 -1.981 3.194 1.00 34.42 C ATOM 0 H TRP A 22 -4.362 -3.781 0.772 1.00 73.12 H new ATOM 0 HA TRP A 22 -5.795 -6.115 1.663 1.00 24.21 H new ATOM 0 HB2 TRP A 22 -5.395 -5.721 4.069 1.00 2.12 H new ATOM 0 HB3 TRP A 22 -3.898 -6.133 3.257 1.00 2.12 H new ATOM 0 HD1 TRP A 22 -5.549 -3.350 5.219 1.00 41.51 H new ATOM 0 HE1 TRP A 22 -3.905 -1.387 5.580 1.00 42.34 H new ATOM 0 HE3 TRP A 22 -1.850 -4.886 2.046 1.00 33.34 H new ATOM 0 HZ2 TRP A 22 -1.371 -0.632 4.605 1.00 14.54 H new ATOM 0 HZ3 TRP A 22 0.159 -3.486 1.807 1.00 32.30 H new ATOM 0 HH2 TRP A 22 0.393 -1.385 3.069 1.00 34.42 H new ATOM 282 N ALA A 23 -7.663 -4.604 2.451 1.00 2.10 N ATOM 283 CA ALA A 23 -8.803 -3.710 2.619 1.00 11.41 C ATOM 284 C ALA A 23 -8.560 -2.758 3.784 1.00 35.43 C ATOM 285 O ALA A 23 -8.183 -3.186 4.875 1.00 12.22 O ATOM 286 CB ALA A 23 -10.076 -4.511 2.841 1.00 45.21 C ATOM 0 H ALA A 23 -7.871 -5.590 2.609 1.00 2.10 H new ATOM 0 HA ALA A 23 -8.922 -3.121 1.710 1.00 11.41 H new ATOM 0 HB1 ALA A 23 -10.918 -3.830 2.965 1.00 45.21 H new ATOM 0 HB2 ALA A 23 -10.255 -5.156 1.981 1.00 45.21 H new ATOM 0 HB3 ALA A 23 -9.970 -5.122 3.737 1.00 45.21 H new ATOM 292 N CYS A 24 -8.760 -1.466 3.549 1.00 4.44 N ATOM 293 CA CYS A 24 -8.539 -0.468 4.588 1.00 63.43 C ATOM 294 C CYS A 24 -9.606 0.621 4.567 1.00 54.03 C ATOM 295 O CYS A 24 -10.342 0.773 3.592 1.00 40.24 O ATOM 296 CB CYS A 24 -7.157 0.168 4.419 1.00 15.00 C ATOM 297 SG CYS A 24 -7.058 1.388 3.067 1.00 41.32 S ATOM 0 H CYS A 24 -9.072 -1.087 2.655 1.00 4.44 H new ATOM 0 HA CYS A 24 -8.598 -0.979 5.549 1.00 63.43 H new ATOM 0 HB2 CYS A 24 -6.876 0.654 5.353 1.00 15.00 H new ATOM 0 HB3 CYS A 24 -6.426 -0.620 4.237 1.00 15.00 H new ATOM 302 N SER A 25 -9.659 1.390 5.648 1.00 0.10 N ATOM 303 CA SER A 25 -10.606 2.490 5.767 1.00 33.35 C ATOM 304 C SER A 25 -9.864 3.821 5.885 1.00 71.15 C ATOM 305 O SER A 25 -10.438 4.829 6.298 1.00 2.43 O ATOM 306 CB SER A 25 -11.511 2.285 6.984 1.00 75.31 C ATOM 307 OG SER A 25 -12.657 3.115 6.915 1.00 43.21 O ATOM 0 H SER A 25 -9.053 1.270 6.459 1.00 0.10 H new ATOM 0 HA SER A 25 -11.224 2.511 4.869 1.00 33.35 H new ATOM 0 HB2 SER A 25 -11.818 1.241 7.041 1.00 75.31 H new ATOM 0 HB3 SER A 25 -10.955 2.504 7.895 1.00 75.31 H new ATOM 0 HG SER A 25 -12.388 4.024 6.667 1.00 43.21 H new ATOM 313 N GLY A 26 -8.581 3.815 5.518 1.00 24.43 N ATOM 314 CA GLY A 26 -7.778 5.022 5.589 1.00 40.12 C ATOM 315 C GLY A 26 -6.834 5.023 6.777 1.00 11.54 C ATOM 316 O GLY A 26 -7.234 5.350 7.895 1.00 53.15 O ATOM 0 H GLY A 26 -8.086 2.993 5.173 1.00 24.43 H new ATOM 0 HA2 GLY A 26 -7.201 5.125 4.670 1.00 40.12 H new ATOM 0 HA3 GLY A 26 -8.436 5.889 5.651 1.00 40.12 H new ATOM 320 N CYS A 27 -5.574 4.658 6.538 1.00 11.03 N ATOM 321 CA CYS A 27 -4.572 4.624 7.602 1.00 4.34 C ATOM 322 C CYS A 27 -4.489 5.969 8.319 1.00 14.40 C ATOM 323 O CYS A 27 -3.976 6.000 9.457 1.00 51.43 O ATOM 324 CB CYS A 27 -3.198 4.253 7.039 1.00 12.42 C ATOM 325 SG CYS A 27 -2.902 2.459 6.896 1.00 61.31 S ATOM 326 OXT CYS A 27 -4.937 6.978 7.736 1.00 30.39 O ATOM 0 H CYS A 27 -5.224 4.383 5.620 1.00 11.03 H new ATOM 0 HA CYS A 27 -4.878 3.864 8.321 1.00 4.34 H new ATOM 0 HB2 CYS A 27 -3.088 4.707 6.054 1.00 12.42 H new ATOM 0 HB3 CYS A 27 -2.428 4.686 7.678 1.00 12.42 H new TER 331 CYS A 27 HETATM 332 C1 3HD A 28 8.760 6.628 -2.330 1.00 0.00 C HETATM 333 C2 3HD A 28 7.467 6.971 -3.062 1.00 0.00 C HETATM 334 O2 3HD A 28 6.831 8.066 -2.419 1.00 0.00 O HETATM 335 C3 3HD A 28 7.767 7.335 -4.511 1.00 0.00 C HETATM 336 O3 3HD A 28 6.573 7.775 -5.144 1.00 0.00 O HETATM 337 CH3 3HD A 28 6.481 7.338 -6.494 1.00 0.00 C HETATM 338 C4 3HD A 28 8.812 8.444 -4.560 1.00 0.00 C HETATM 339 O4 3HD A 28 9.182 8.696 -5.908 1.00 0.00 O HETATM 340 C5 3HD A 28 10.045 8.034 -3.761 1.00 0.00 C HETATM 341 O5 3HD A 28 9.676 7.724 -2.404 1.00 0.00 O HETATM 342 C6 3HD A 28 11.085 9.134 -3.700 1.00 0.00 C HETATM 343 O6 3HD A 28 11.593 9.433 -4.992 1.00 0.00 O HETATM 0 HO6 3HD A 28 12.261 10.147 -4.924 1.00 0.00 H new HETATM 0 HO4 3HD A 28 10.113 9.001 -5.940 1.00 0.00 H new HETATM 0 HO2 3HD A 28 6.356 8.605 -3.085 1.00 0.00 H new HETATM 0 HC1 3HD A 28 8.545 6.394 -1.287 1.00 0.00 H new HETATM 0 H62 3HD A 28 10.645 10.030 -3.263 1.00 0.00 H new HETATM 0 H61 3HD A 28 11.902 8.829 -3.047 1.00 0.00 H new HETATM 0 H5 3HD A 28 10.465 7.167 -4.271 1.00 0.00 H new HETATM 0 H4 3HD A 28 8.388 9.349 -4.125 1.00 0.00 H new HETATM 0 H33 3HD A 28 7.326 7.729 -7.061 1.00 0.00 H new HETATM 0 H32 3HD A 28 6.496 6.249 -6.526 1.00 0.00 H new HETATM 0 H31 3HD A 28 5.551 7.701 -6.931 1.00 0.00 H new HETATM 0 H3 3HD A 28 8.153 6.458 -5.031 1.00 0.00 H new HETATM 0 H2 3HD A 28 6.807 6.104 -3.042 1.00 0.00 H new