USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 hydrogens (0 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0339 K(o=-0.034,f=-1.2!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.569! USER MOD Single : A 12 MET CE :methyl 144:sc= -0.643 (180deg=-3.82!) USER MOD Single : A 14 THR OG1 : rot -170:sc= -1.01 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.432 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.454 13.677 1.030 1.00 0.00 N ATOM 2 CA GLU A 1 2.979 14.997 0.525 1.00 0.00 C ATOM 3 C GLU A 1 1.549 14.876 -0.007 1.00 0.00 C ATOM 4 O GLU A 1 1.313 14.909 -1.198 1.00 0.00 O ATOM 5 CB GLU A 1 3.945 15.360 -0.604 1.00 0.00 C ATOM 6 CG GLU A 1 4.873 16.483 -0.138 1.00 0.00 C ATOM 7 CD GLU A 1 5.182 17.415 -1.311 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.253 17.768 -2.020 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.339 17.761 -1.479 1.00 0.00 O ATOM 0 H1 GLU A 1 4.426 13.772 1.388 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.831 13.355 1.798 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.437 12.983 0.256 1.00 0.00 H new ATOM 0 HA GLU A 1 2.962 15.757 1.306 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.530 14.486 -0.892 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.388 15.676 -1.486 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.404 17.043 0.671 1.00 0.00 H new ATOM 0 HG3 GLU A 1 5.797 16.063 0.259 1.00 0.00 H new ATOM 18 N ASN A 2 0.592 14.735 0.870 1.00 0.00 N ATOM 19 CA ASN A 2 -0.825 14.610 0.419 1.00 0.00 C ATOM 20 C ASN A 2 -0.991 13.379 -0.475 1.00 0.00 C ATOM 21 O ASN A 2 -0.789 13.436 -1.672 1.00 0.00 O ATOM 22 CB ASN A 2 -1.106 15.888 -0.372 1.00 0.00 C ATOM 23 CG ASN A 2 -2.611 16.017 -0.621 1.00 0.00 C ATOM 24 OD1 ASN A 2 -3.410 15.649 0.217 1.00 0.00 O ATOM 25 ND2 ASN A 2 -3.033 16.525 -1.746 1.00 0.00 N ATOM 0 H ASN A 2 0.730 14.701 1.880 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.513 14.489 1.256 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.742 16.756 0.178 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.571 15.865 -1.321 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.034 16.613 -1.922 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.362 16.834 -2.450 1.00 0.00 H new ATOM 32 N PHE A 3 -1.362 12.266 0.097 1.00 0.00 N ATOM 33 CA PHE A 3 -1.545 11.032 -0.721 1.00 0.00 C ATOM 34 C PHE A 3 -0.372 10.857 -1.690 1.00 0.00 C ATOM 35 O PHE A 3 0.609 11.571 -1.629 1.00 0.00 O ATOM 36 CB PHE A 3 -2.845 11.261 -1.490 1.00 0.00 C ATOM 37 CG PHE A 3 -3.830 10.170 -1.153 1.00 0.00 C ATOM 38 CD1 PHE A 3 -3.993 9.762 0.176 1.00 0.00 C ATOM 39 CD2 PHE A 3 -4.580 9.565 -2.168 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.908 8.749 0.490 1.00 0.00 C ATOM 41 CE2 PHE A 3 -5.494 8.553 -1.855 1.00 0.00 C ATOM 42 CZ PHE A 3 -5.658 8.145 -0.526 1.00 0.00 C ATOM 0 H PHE A 3 -1.546 12.157 1.094 1.00 0.00 H new ATOM 0 HA PHE A 3 -1.584 10.132 -0.108 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.264 12.235 -1.235 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.649 11.269 -2.562 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.413 10.228 0.959 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -4.453 9.879 -3.193 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.035 8.434 1.515 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.073 8.087 -2.639 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.364 7.364 -0.284 1.00 0.00 H new ATOM 52 N ALA A 4 -0.467 9.911 -2.584 1.00 0.00 N ATOM 53 CA ALA A 4 0.640 9.689 -3.557 1.00 0.00 C ATOM 54 C ALA A 4 1.995 9.776 -2.849 1.00 0.00 C ATOM 55 O ALA A 4 2.922 10.389 -3.338 1.00 0.00 O ATOM 56 CB ALA A 4 0.496 10.813 -4.583 1.00 0.00 C ATOM 0 H ALA A 4 -1.264 9.282 -2.683 1.00 0.00 H new ATOM 0 HA ALA A 4 0.590 8.704 -4.022 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.278 10.720 -5.337 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.481 10.745 -5.062 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.588 11.777 -4.082 1.00 0.00 H new ATOM 62 N GLY A 5 2.116 9.163 -1.703 1.00 0.00 N ATOM 63 CA GLY A 5 3.413 9.208 -0.970 1.00 0.00 C ATOM 64 C GLY A 5 4.410 8.270 -1.653 1.00 0.00 C ATOM 65 O GLY A 5 4.841 7.287 -1.084 1.00 0.00 O ATOM 0 H GLY A 5 1.375 8.634 -1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.803 10.226 -0.958 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.268 8.910 0.068 1.00 0.00 H new ATOM 69 N GLY A 6 4.775 8.565 -2.872 1.00 0.00 N ATOM 70 CA GLY A 6 5.740 7.687 -3.593 1.00 0.00 C ATOM 71 C GLY A 6 5.122 6.298 -3.774 1.00 0.00 C ATOM 72 O GLY A 6 5.818 5.311 -3.903 1.00 0.00 O ATOM 0 H GLY A 6 4.447 9.375 -3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.986 8.118 -4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.671 7.613 -3.032 1.00 0.00 H new ATOM 76 N CYS A 7 3.819 6.216 -3.780 1.00 0.00 N ATOM 77 CA CYS A 7 3.154 4.892 -3.949 1.00 0.00 C ATOM 78 C CYS A 7 2.165 4.943 -5.116 1.00 0.00 C ATOM 79 O CYS A 7 2.133 5.893 -5.873 1.00 0.00 O ATOM 80 CB CYS A 7 2.419 4.651 -2.631 1.00 0.00 C ATOM 81 SG CYS A 7 3.627 4.424 -1.303 1.00 0.00 S ATOM 0 H CYS A 7 3.186 7.009 -3.675 1.00 0.00 H new ATOM 0 HA CYS A 7 3.864 4.096 -4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.768 5.496 -2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.782 3.770 -2.713 1.00 0.00 H new ATOM 86 N ALA A 8 1.356 3.929 -5.269 1.00 0.00 N ATOM 87 CA ALA A 8 0.372 3.926 -6.390 1.00 0.00 C ATOM 88 C ALA A 8 -0.973 4.486 -5.917 1.00 0.00 C ATOM 89 O ALA A 8 -1.091 5.000 -4.822 1.00 0.00 O ATOM 90 CB ALA A 8 0.235 2.463 -6.803 1.00 0.00 C ATOM 0 H ALA A 8 1.334 3.105 -4.668 1.00 0.00 H new ATOM 0 HA ALA A 8 0.697 4.549 -7.223 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.475 2.382 -7.626 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.205 2.083 -7.122 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.123 1.878 -5.956 1.00 0.00 H new ATOM 96 N THR A 9 -1.984 4.393 -6.737 1.00 0.00 N ATOM 97 CA THR A 9 -3.325 4.925 -6.347 1.00 0.00 C ATOM 98 C THR A 9 -3.645 4.593 -4.882 1.00 0.00 C ATOM 99 O THR A 9 -3.233 5.291 -3.977 1.00 0.00 O ATOM 100 CB THR A 9 -4.324 4.241 -7.291 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.616 4.261 -6.700 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.902 2.791 -7.546 1.00 0.00 C ATOM 0 H THR A 9 -1.941 3.970 -7.664 1.00 0.00 H new ATOM 0 HA THR A 9 -3.366 6.011 -6.430 1.00 0.00 H new ATOM 0 HB THR A 9 -4.343 4.776 -8.240 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.257 3.827 -7.301 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.618 2.316 -8.217 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.912 2.775 -8.002 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.875 2.248 -6.601 1.00 0.00 H new ATOM 110 N GLY A 10 -4.385 3.544 -4.638 1.00 0.00 N ATOM 111 CA GLY A 10 -4.733 3.191 -3.232 1.00 0.00 C ATOM 112 C GLY A 10 -3.662 2.268 -2.647 1.00 0.00 C ATOM 113 O GLY A 10 -3.957 1.203 -2.146 1.00 0.00 O ATOM 0 H GLY A 10 -4.762 2.918 -5.350 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.814 4.096 -2.630 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.705 2.700 -3.201 1.00 0.00 H new ATOM 117 N PHE A 11 -2.422 2.674 -2.703 1.00 0.00 N ATOM 118 CA PHE A 11 -1.326 1.853 -2.167 1.00 0.00 C ATOM 119 C PHE A 11 -0.960 2.359 -0.764 1.00 0.00 C ATOM 120 O PHE A 11 -0.570 3.497 -0.592 1.00 0.00 O ATOM 121 CB PHE A 11 -0.202 2.144 -3.146 1.00 0.00 C ATOM 122 CG PHE A 11 -0.032 1.019 -4.151 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.091 0.658 -4.998 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.200 0.363 -4.268 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.912 -0.352 -5.954 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.373 -0.650 -5.217 1.00 0.00 C ATOM 127 CZ PHE A 11 0.318 -1.006 -6.061 1.00 0.00 C ATOM 0 H PHE A 11 -2.128 3.562 -3.109 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.555 0.792 -2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.410 3.075 -3.673 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.730 2.288 -2.599 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.044 1.158 -4.913 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.020 0.641 -3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.726 -0.625 -6.609 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.323 -1.157 -5.297 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.453 -1.786 -6.796 1.00 0.00 H new ATOM 137 N MET A 12 -1.093 1.534 0.238 1.00 0.00 N ATOM 138 CA MET A 12 -0.763 1.987 1.620 1.00 0.00 C ATOM 139 C MET A 12 0.639 1.517 2.014 1.00 0.00 C ATOM 140 O MET A 12 0.940 0.340 1.994 1.00 0.00 O ATOM 141 CB MET A 12 -1.819 1.332 2.512 1.00 0.00 C ATOM 142 CG MET A 12 -2.602 2.413 3.259 1.00 0.00 C ATOM 143 SD MET A 12 -2.125 2.407 5.005 1.00 0.00 S ATOM 144 CE MET A 12 -0.459 3.077 4.788 1.00 0.00 C ATOM 0 H MET A 12 -1.415 0.569 0.161 1.00 0.00 H new ATOM 0 HA MET A 12 -0.768 3.073 1.710 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.497 0.730 1.908 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.342 0.658 3.223 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.402 3.390 2.820 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.673 2.233 3.163 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.217 3.730 5.627 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.260 2.259 4.747 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.414 3.647 3.860 1.00 0.00 H new ATOM 154 N ARG A 13 1.499 2.433 2.370 1.00 0.00 N ATOM 155 CA ARG A 13 2.883 2.045 2.763 1.00 0.00 C ATOM 156 C ARG A 13 2.847 0.858 3.727 1.00 0.00 C ATOM 157 O ARG A 13 2.155 0.875 4.725 1.00 0.00 O ATOM 158 CB ARG A 13 3.463 3.280 3.454 1.00 0.00 C ATOM 159 CG ARG A 13 4.915 3.475 3.021 1.00 0.00 C ATOM 160 CD ARG A 13 4.971 3.659 1.504 1.00 0.00 C ATOM 161 NE ARG A 13 5.585 5.000 1.300 1.00 0.00 N ATOM 162 CZ ARG A 13 6.884 5.132 1.300 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.597 4.559 0.369 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.469 5.836 2.230 1.00 0.00 N ATOM 0 H ARG A 13 1.302 3.433 2.405 1.00 0.00 H new ATOM 0 HA ARG A 13 3.483 1.739 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.875 4.162 3.199 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.408 3.163 4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.341 4.345 3.520 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.513 2.613 3.316 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.567 2.877 1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.975 3.610 1.064 1.00 0.00 H new ATOM 0 HE ARG A 13 4.990 5.817 1.160 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.139 4.009 -0.358 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.612 4.662 0.368 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.911 6.284 2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.484 5.939 2.229 1.00 0.00 H new ATOM 178 N THR A 14 3.591 -0.173 3.436 1.00 0.00 N ATOM 179 CA THR A 14 3.603 -1.361 4.336 1.00 0.00 C ATOM 180 C THR A 14 4.691 -1.196 5.399 1.00 0.00 C ATOM 181 O THR A 14 5.747 -0.654 5.138 1.00 0.00 O ATOM 182 CB THR A 14 3.912 -2.552 3.427 1.00 0.00 C ATOM 183 OG1 THR A 14 4.371 -2.081 2.166 1.00 0.00 O ATOM 184 CG2 THR A 14 2.646 -3.387 3.231 1.00 0.00 C ATOM 0 H THR A 14 4.191 -0.245 2.614 1.00 0.00 H new ATOM 0 HA THR A 14 2.657 -1.493 4.862 1.00 0.00 H new ATOM 0 HB THR A 14 4.685 -3.168 3.887 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.418 -2.829 1.535 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.866 -4.236 2.583 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.296 -3.750 4.198 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.872 -2.772 2.772 1.00 0.00 H new ATOM 192 N ALA A 15 4.435 -1.654 6.596 1.00 0.00 N ATOM 193 CA ALA A 15 5.445 -1.521 7.688 1.00 0.00 C ATOM 194 C ALA A 15 6.851 -1.829 7.165 1.00 0.00 C ATOM 195 O ALA A 15 7.833 -1.316 7.665 1.00 0.00 O ATOM 196 CB ALA A 15 5.026 -2.547 8.739 1.00 0.00 C ATOM 0 H ALA A 15 3.567 -2.116 6.866 1.00 0.00 H new ATOM 0 HA ALA A 15 5.479 -0.509 8.092 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.721 -2.513 9.578 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.020 -2.318 9.091 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.038 -3.544 8.299 1.00 0.00 H new ATOM 202 N ASP A 16 6.958 -2.662 6.170 1.00 0.00 N ATOM 203 CA ASP A 16 8.304 -2.999 5.624 1.00 0.00 C ATOM 204 C ASP A 16 8.893 -1.791 4.893 1.00 0.00 C ATOM 205 O ASP A 16 10.085 -1.709 4.666 1.00 0.00 O ATOM 206 CB ASP A 16 8.056 -4.148 4.648 1.00 0.00 C ATOM 207 CG ASP A 16 9.397 -4.729 4.194 1.00 0.00 C ATOM 208 OD1 ASP A 16 10.345 -4.649 4.958 1.00 0.00 O ATOM 209 OD2 ASP A 16 9.452 -5.242 3.089 1.00 0.00 O ATOM 0 H ASP A 16 6.174 -3.125 5.710 1.00 0.00 H new ATOM 0 HA ASP A 16 9.012 -3.274 6.406 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.455 -4.922 5.126 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.491 -3.792 3.786 1.00 0.00 H new ATOM 214 N GLY A 17 8.067 -0.853 4.522 1.00 0.00 N ATOM 215 CA GLY A 17 8.574 0.350 3.806 1.00 0.00 C ATOM 216 C GLY A 17 8.279 0.211 2.312 1.00 0.00 C ATOM 217 O GLY A 17 9.114 0.495 1.476 1.00 0.00 O ATOM 0 H GLY A 17 7.060 -0.868 4.684 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.099 1.249 4.200 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.646 0.459 3.968 1.00 0.00 H new ATOM 221 N ARG A 18 7.095 -0.224 1.967 1.00 0.00 N ATOM 222 CA ARG A 18 6.758 -0.379 0.520 1.00 0.00 C ATOM 223 C ARG A 18 5.313 0.051 0.250 1.00 0.00 C ATOM 224 O ARG A 18 4.506 0.156 1.151 1.00 0.00 O ATOM 225 CB ARG A 18 6.932 -1.866 0.221 1.00 0.00 C ATOM 226 CG ARG A 18 8.408 -2.162 -0.054 1.00 0.00 C ATOM 227 CD ARG A 18 8.655 -3.669 0.037 1.00 0.00 C ATOM 228 NE ARG A 18 8.210 -4.213 -1.276 1.00 0.00 N ATOM 229 CZ ARG A 18 8.809 -3.841 -2.374 1.00 0.00 C ATOM 230 NH1 ARG A 18 10.113 -3.806 -2.427 1.00 0.00 N ATOM 231 NH2 ARG A 18 8.105 -3.504 -3.420 1.00 0.00 N ATOM 0 H ARG A 18 6.352 -0.477 2.618 1.00 0.00 H new ATOM 0 HA ARG A 18 7.395 0.243 -0.109 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.582 -2.461 1.065 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.327 -2.148 -0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.684 -1.797 -1.043 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.035 -1.636 0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.708 -3.886 0.218 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.093 -4.112 0.859 1.00 0.00 H new ATOM 0 HE ARG A 18 7.437 -4.877 -1.317 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.664 -4.070 -1.610 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.581 -3.515 -3.285 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.086 -3.531 -3.379 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.574 -3.213 -4.278 1.00 0.00 H new ATOM 245 N CYS A 19 4.989 0.302 -0.987 1.00 0.00 N ATOM 246 CA CYS A 19 3.611 0.730 -1.339 1.00 0.00 C ATOM 247 C CYS A 19 2.762 -0.480 -1.744 1.00 0.00 C ATOM 248 O CYS A 19 3.065 -1.171 -2.698 1.00 0.00 O ATOM 249 CB CYS A 19 3.818 1.666 -2.525 1.00 0.00 C ATOM 250 SG CYS A 19 4.897 3.032 -2.028 1.00 0.00 S ATOM 0 H CYS A 19 5.630 0.227 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 19 3.087 1.207 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.261 1.122 -3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.859 2.052 -2.870 1.00 0.00 H new ATOM 255 N LYS A 20 1.697 -0.734 -1.035 1.00 0.00 N ATOM 256 CA LYS A 20 0.825 -1.892 -1.386 1.00 0.00 C ATOM 257 C LYS A 20 -0.631 -1.432 -1.506 1.00 0.00 C ATOM 258 O LYS A 20 -1.132 -0.736 -0.648 1.00 0.00 O ATOM 259 CB LYS A 20 0.986 -2.877 -0.228 1.00 0.00 C ATOM 260 CG LYS A 20 0.688 -4.295 -0.717 1.00 0.00 C ATOM 261 CD LYS A 20 1.473 -5.303 0.127 1.00 0.00 C ATOM 262 CE LYS A 20 2.267 -6.230 -0.795 1.00 0.00 C ATOM 263 NZ LYS A 20 2.038 -7.599 -0.250 1.00 0.00 N ATOM 0 H LYS A 20 1.392 -0.190 -0.228 1.00 0.00 H new ATOM 0 HA LYS A 20 1.097 -2.343 -2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.999 -2.824 0.170 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.310 -2.612 0.585 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.380 -4.499 -0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.961 -4.394 -1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.149 -4.779 0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.790 -5.885 0.746 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.922 -6.152 -1.826 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.327 -5.976 -0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.551 -8.294 -0.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.382 -7.644 0.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.021 -7.815 -0.270 1.00 0.00 H new ATOM 277 N PRO A 21 -1.263 -1.840 -2.571 1.00 0.00 N ATOM 278 CA PRO A 21 -2.673 -1.462 -2.806 1.00 0.00 C ATOM 279 C PRO A 21 -3.622 -2.218 -1.881 1.00 0.00 C ATOM 280 O PRO A 21 -3.509 -3.411 -1.678 1.00 0.00 O ATOM 281 CB PRO A 21 -2.908 -1.793 -4.272 1.00 0.00 C ATOM 282 CG PRO A 21 -1.861 -2.802 -4.633 1.00 0.00 C ATOM 283 CD PRO A 21 -0.733 -2.690 -3.637 1.00 0.00 C ATOM 0 HA PRO A 21 -2.865 -0.411 -2.591 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.909 -2.195 -4.427 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.823 -0.901 -4.893 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.282 -3.807 -4.619 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.494 -2.624 -5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.443 -3.669 -3.256 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.154 -2.249 -4.091 1.00 0.00 H new ATOM 291 N THR A 22 -4.550 -1.505 -1.309 1.00 0.00 N ATOM 292 CA THR A 22 -5.525 -2.125 -0.372 1.00 0.00 C ATOM 293 C THR A 22 -6.562 -2.942 -1.145 1.00 0.00 C ATOM 294 O THR A 22 -6.853 -4.072 -0.808 1.00 0.00 O ATOM 295 CB THR A 22 -6.189 -0.934 0.333 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.167 -0.365 -0.527 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.133 0.127 0.674 1.00 0.00 C ATOM 0 H THR A 22 -4.676 -0.503 -1.454 1.00 0.00 H new ATOM 0 HA THR A 22 -5.052 -2.810 0.331 1.00 0.00 H new ATOM 0 HB THR A 22 -6.661 -1.279 1.253 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.594 0.395 -0.079 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.612 0.969 1.174 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.381 -0.307 1.333 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.656 0.473 -0.243 1.00 0.00 H new ATOM 305 N PHE A 23 -7.120 -2.376 -2.174 1.00 0.00 N ATOM 306 CA PHE A 23 -8.140 -3.116 -2.971 1.00 0.00 C ATOM 307 C PHE A 23 -7.981 -2.802 -4.461 1.00 0.00 C ATOM 308 O PHE A 23 -8.525 -3.542 -5.264 1.00 0.00 O ATOM 309 CB PHE A 23 -9.486 -2.607 -2.456 1.00 0.00 C ATOM 310 CG PHE A 23 -10.262 -3.754 -1.853 1.00 0.00 C ATOM 311 CD1 PHE A 23 -9.918 -4.245 -0.588 1.00 0.00 C ATOM 312 CD2 PHE A 23 -11.328 -4.326 -2.559 1.00 0.00 C ATOM 313 CE1 PHE A 23 -10.637 -5.308 -0.029 1.00 0.00 C ATOM 314 CE2 PHE A 23 -12.046 -5.389 -2.000 1.00 0.00 C ATOM 315 CZ PHE A 23 -11.702 -5.880 -0.735 1.00 0.00 C ATOM 316 OXT PHE A 23 -7.318 -1.827 -4.773 1.00 0.00 O ATOM 0 H PHE A 23 -6.916 -1.432 -2.501 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.043 -4.196 -2.865 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.331 -1.827 -1.710 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.054 -2.159 -3.272 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.097 -3.803 -0.043 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -11.596 -3.947 -3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -10.370 -5.687 0.947 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -12.867 -5.831 -2.545 1.00 0.00 H new ATOM 0 HZ PHE A 23 -12.258 -6.700 -0.304 1.00 0.00 H new TER 326 PHE A 23