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+ 140:sc= -0.31 (180deg=-2!) USER MOD Single : A 2 ASN : amide:sc= -2.16! C(o=-2.2!,f=-7.5!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.543 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -160:sc= -1.77! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.877 19.701 -3.880 1.00 0.00 N ATOM 2 CA GLU A 1 -3.559 19.308 -3.295 1.00 0.00 C ATOM 3 C GLU A 1 -3.424 17.784 -3.277 1.00 0.00 C ATOM 4 O GLU A 1 -4.399 17.065 -3.191 1.00 0.00 O ATOM 5 CB GLU A 1 -3.568 19.861 -1.867 1.00 0.00 C ATOM 6 CG GLU A 1 -4.754 19.274 -1.099 1.00 0.00 C ATOM 7 CD GLU A 1 -5.455 20.384 -0.314 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.680 21.436 -0.888 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.756 20.163 0.848 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.270 20.500 -3.344 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.746 19.981 -4.873 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.533 18.895 -3.831 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.722 19.698 -3.874 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.635 19.610 -1.363 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.637 20.949 -1.887 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.454 18.807 -1.792 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.410 18.495 -0.419 1.00 0.00 H new ATOM 18 N ASN A 2 -2.221 17.284 -3.361 1.00 0.00 N ATOM 19 CA ASN A 2 -2.025 15.806 -3.350 1.00 0.00 C ATOM 20 C ASN A 2 -1.086 15.405 -2.210 1.00 0.00 C ATOM 21 O ASN A 2 -0.657 16.230 -1.427 1.00 0.00 O ATOM 22 CB ASN A 2 -1.392 15.482 -4.703 1.00 0.00 C ATOM 23 CG ASN A 2 0.049 15.993 -4.728 1.00 0.00 C ATOM 24 OD1 ASN A 2 0.849 15.633 -3.888 1.00 0.00 O ATOM 25 ND2 ASN A 2 0.418 16.824 -5.665 1.00 0.00 N ATOM 0 H ASN A 2 -1.366 17.835 -3.437 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.960 15.267 -3.196 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.410 14.406 -4.877 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.967 15.944 -5.505 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.377 17.170 -5.691 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.253 17.127 -6.371 1.00 0.00 H new ATOM 32 N PHE A 3 -0.762 14.146 -2.110 1.00 0.00 N ATOM 33 CA PHE A 3 0.151 13.695 -1.022 1.00 0.00 C ATOM 34 C PHE A 3 1.531 13.363 -1.598 1.00 0.00 C ATOM 35 O PHE A 3 1.751 12.294 -2.132 1.00 0.00 O ATOM 36 CB PHE A 3 -0.505 12.441 -0.443 1.00 0.00 C ATOM 37 CG PHE A 3 0.421 11.815 0.572 1.00 0.00 C ATOM 38 CD1 PHE A 3 0.400 12.253 1.901 1.00 0.00 C ATOM 39 CD2 PHE A 3 1.302 10.800 0.182 1.00 0.00 C ATOM 40 CE1 PHE A 3 1.261 11.676 2.842 1.00 0.00 C ATOM 41 CE2 PHE A 3 2.163 10.223 1.123 1.00 0.00 C ATOM 42 CZ PHE A 3 2.142 10.660 2.453 1.00 0.00 C ATOM 0 H PHE A 3 -1.090 13.409 -2.735 1.00 0.00 H new ATOM 0 HA PHE A 3 0.298 14.462 -0.262 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.456 12.697 0.025 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.723 11.730 -1.240 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.281 13.036 2.201 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.318 10.462 -0.844 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.246 12.014 3.867 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.844 9.440 0.823 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.805 10.213 3.179 1.00 0.00 H new ATOM 52 N ALA A 4 2.460 14.273 -1.494 1.00 0.00 N ATOM 53 CA ALA A 4 3.823 14.012 -2.038 1.00 0.00 C ATOM 54 C ALA A 4 4.398 12.725 -1.440 1.00 0.00 C ATOM 55 O ALA A 4 4.965 12.727 -0.365 1.00 0.00 O ATOM 56 CB ALA A 4 4.656 15.220 -1.611 1.00 0.00 C ATOM 0 H ALA A 4 2.335 15.186 -1.056 1.00 0.00 H new ATOM 0 HA ALA A 4 3.817 13.881 -3.120 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.677 15.104 -1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 4 4.222 16.128 -2.031 1.00 0.00 H new ATOM 0 HB3 ALA A 4 4.664 15.291 -0.523 1.00 0.00 H new ATOM 62 N GLY A 5 4.259 11.625 -2.129 1.00 0.00 N ATOM 63 CA GLY A 5 4.798 10.339 -1.601 1.00 0.00 C ATOM 64 C GLY A 5 5.445 9.550 -2.740 1.00 0.00 C ATOM 65 O GLY A 5 6.045 10.111 -3.635 1.00 0.00 O ATOM 0 H GLY A 5 3.795 11.561 -3.035 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.531 10.534 -0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.996 9.755 -1.149 1.00 0.00 H new ATOM 69 N GLY A 6 5.330 8.249 -2.715 1.00 0.00 N ATOM 70 CA GLY A 6 5.939 7.428 -3.799 1.00 0.00 C ATOM 71 C GLY A 6 5.203 6.089 -3.905 1.00 0.00 C ATOM 72 O GLY A 6 5.809 5.051 -4.080 1.00 0.00 O ATOM 0 H GLY A 6 4.841 7.721 -1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.883 7.961 -4.748 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.995 7.258 -3.591 1.00 0.00 H new ATOM 76 N CYS A 7 3.902 6.105 -3.800 1.00 0.00 N ATOM 77 CA CYS A 7 3.131 4.832 -3.896 1.00 0.00 C ATOM 78 C CYS A 7 2.134 4.903 -5.057 1.00 0.00 C ATOM 79 O CYS A 7 2.037 5.902 -5.743 1.00 0.00 O ATOM 80 CB CYS A 7 2.397 4.715 -2.561 1.00 0.00 C ATOM 81 SG CYS A 7 3.602 4.483 -1.229 1.00 0.00 S ATOM 0 H CYS A 7 3.340 6.943 -3.652 1.00 0.00 H new ATOM 0 HA CYS A 7 3.773 3.971 -4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.806 5.612 -2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.702 3.875 -2.588 1.00 0.00 H new ATOM 86 N ALA A 8 1.395 3.851 -5.286 1.00 0.00 N ATOM 87 CA ALA A 8 0.411 3.862 -6.406 1.00 0.00 C ATOM 88 C ALA A 8 -0.929 4.436 -5.937 1.00 0.00 C ATOM 89 O ALA A 8 -1.045 4.960 -4.847 1.00 0.00 O ATOM 90 CB ALA A 8 0.255 2.400 -6.820 1.00 0.00 C ATOM 0 H ALA A 8 1.430 2.986 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 8 0.746 4.484 -7.236 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.457 2.329 -7.643 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.220 2.007 -7.140 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.110 1.819 -5.973 1.00 0.00 H new ATOM 96 N THR A 9 -1.939 4.346 -6.760 1.00 0.00 N ATOM 97 CA THR A 9 -3.276 4.891 -6.378 1.00 0.00 C ATOM 98 C THR A 9 -3.608 4.563 -4.915 1.00 0.00 C ATOM 99 O THR A 9 -3.190 5.256 -4.009 1.00 0.00 O ATOM 100 CB THR A 9 -4.273 4.219 -7.333 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.574 4.274 -6.768 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.878 2.757 -7.568 1.00 0.00 C ATOM 0 H THR A 9 -1.896 3.917 -7.684 1.00 0.00 H new ATOM 0 HA THR A 9 -3.308 5.978 -6.458 1.00 0.00 H new ATOM 0 HB THR A 9 -4.263 4.745 -8.288 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.213 3.847 -7.376 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.593 2.292 -8.247 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.881 2.715 -8.007 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.879 2.223 -6.618 1.00 0.00 H new ATOM 110 N GLY A 10 -4.363 3.525 -4.673 1.00 0.00 N ATOM 111 CA GLY A 10 -4.721 3.180 -3.266 1.00 0.00 C ATOM 112 C GLY A 10 -3.650 2.267 -2.665 1.00 0.00 C ATOM 113 O GLY A 10 -3.945 1.203 -2.164 1.00 0.00 O ATOM 0 H GLY A 10 -4.746 2.903 -5.385 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.812 4.089 -2.671 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.691 2.684 -3.240 1.00 0.00 H new ATOM 117 N PHE A 11 -2.411 2.680 -2.706 1.00 0.00 N ATOM 118 CA PHE A 11 -1.318 1.868 -2.151 1.00 0.00 C ATOM 119 C PHE A 11 -0.979 2.383 -0.745 1.00 0.00 C ATOM 120 O PHE A 11 -0.603 3.525 -0.571 1.00 0.00 O ATOM 121 CB PHE A 11 -0.176 2.157 -3.112 1.00 0.00 C ATOM 122 CG PHE A 11 0.019 1.023 -4.104 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.021 0.650 -4.967 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.256 0.369 -4.190 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.823 -0.375 -5.903 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.452 -0.649 -5.129 1.00 0.00 C ATOM 127 CZ PHE A 11 0.413 -1.021 -5.985 1.00 0.00 C ATOM 0 H PHE A 11 -2.116 3.568 -3.113 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.543 0.806 -2.059 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.379 3.082 -3.651 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.744 2.311 -2.549 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.975 1.153 -4.911 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.061 0.652 -3.528 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.628 -0.666 -6.562 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.408 -1.148 -5.192 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.565 -1.807 -6.710 1.00 0.00 H new ATOM 137 N MET A 12 -1.119 1.562 0.256 1.00 0.00 N ATOM 138 CA MET A 12 -0.816 2.019 1.641 1.00 0.00 C ATOM 139 C MET A 12 0.583 1.559 2.061 1.00 0.00 C ATOM 140 O MET A 12 0.879 0.381 2.092 1.00 0.00 O ATOM 141 CB MET A 12 -1.881 1.356 2.514 1.00 0.00 C ATOM 142 CG MET A 12 -1.511 1.524 3.989 1.00 0.00 C ATOM 143 SD MET A 12 -0.718 0.010 4.586 1.00 0.00 S ATOM 144 CE MET A 12 -1.385 0.052 6.268 1.00 0.00 C ATOM 0 H MET A 12 -1.430 0.594 0.176 1.00 0.00 H new ATOM 0 HA MET A 12 -0.830 3.105 1.729 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.856 1.804 2.320 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.961 0.297 2.267 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.838 2.373 4.112 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.404 1.737 4.577 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.017 -0.809 6.827 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.066 0.969 6.763 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.474 0.021 6.229 1.00 0.00 H new ATOM 154 N ARG A 13 1.445 2.485 2.383 1.00 0.00 N ATOM 155 CA ARG A 13 2.825 2.107 2.801 1.00 0.00 C ATOM 156 C ARG A 13 2.781 0.919 3.765 1.00 0.00 C ATOM 157 O ARG A 13 2.082 0.939 4.759 1.00 0.00 O ATOM 158 CB ARG A 13 3.380 3.347 3.503 1.00 0.00 C ATOM 159 CG ARG A 13 4.889 3.433 3.271 1.00 0.00 C ATOM 160 CD ARG A 13 5.164 3.642 1.782 1.00 0.00 C ATOM 161 NE ARG A 13 6.045 4.839 1.719 1.00 0.00 N ATOM 162 CZ ARG A 13 7.325 4.719 1.944 1.00 0.00 C ATOM 163 NH1 ARG A 13 8.053 3.958 1.174 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.876 5.359 2.940 1.00 0.00 N ATOM 0 H ARG A 13 1.253 3.487 2.375 1.00 0.00 H new ATOM 0 HA ARG A 13 3.444 1.806 1.956 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.891 4.243 3.121 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.168 3.299 4.571 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.310 4.256 3.849 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.374 2.520 3.617 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.650 2.770 1.344 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.239 3.803 1.228 1.00 0.00 H new ATOM 0 HE ARG A 13 5.649 5.753 1.500 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.622 3.457 0.397 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.053 3.864 1.349 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.306 5.953 3.542 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.876 5.265 3.116 1.00 0.00 H new ATOM 178 N THR A 14 3.525 -0.114 3.480 1.00 0.00 N ATOM 179 CA THR A 14 3.529 -1.301 4.381 1.00 0.00 C ATOM 180 C THR A 14 4.664 -1.181 5.400 1.00 0.00 C ATOM 181 O THR A 14 5.703 -0.616 5.119 1.00 0.00 O ATOM 182 CB THR A 14 3.761 -2.500 3.459 1.00 0.00 C ATOM 183 OG1 THR A 14 4.317 -2.050 2.231 1.00 0.00 O ATOM 184 CG2 THR A 14 2.431 -3.206 3.191 1.00 0.00 C ATOM 0 H THR A 14 4.130 -0.188 2.662 1.00 0.00 H new ATOM 0 HA THR A 14 2.601 -1.396 4.945 1.00 0.00 H new ATOM 0 HB THR A 14 4.449 -3.198 3.936 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.175 -2.730 1.539 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.598 -4.060 2.534 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.006 -3.551 4.133 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.740 -2.511 2.714 1.00 0.00 H new ATOM 192 N ALA A 15 4.473 -1.703 6.582 1.00 0.00 N ATOM 193 CA ALA A 15 5.541 -1.614 7.620 1.00 0.00 C ATOM 194 C ALA A 15 6.906 -1.934 7.007 1.00 0.00 C ATOM 195 O ALA A 15 7.929 -1.471 7.471 1.00 0.00 O ATOM 196 CB ALA A 15 5.163 -2.663 8.667 1.00 0.00 C ATOM 0 H ALA A 15 3.624 -2.187 6.874 1.00 0.00 H new ATOM 0 HA ALA A 15 5.615 -0.615 8.051 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.902 -2.661 9.468 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.181 -2.429 9.079 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.136 -3.648 8.202 1.00 0.00 H new ATOM 202 N ASP A 16 6.930 -2.721 5.968 1.00 0.00 N ATOM 203 CA ASP A 16 8.231 -3.067 5.326 1.00 0.00 C ATOM 204 C ASP A 16 8.808 -1.842 4.616 1.00 0.00 C ATOM 205 O ASP A 16 9.927 -1.854 4.144 1.00 0.00 O ATOM 206 CB ASP A 16 7.890 -4.162 4.312 1.00 0.00 C ATOM 207 CG ASP A 16 8.566 -5.474 4.722 1.00 0.00 C ATOM 208 OD1 ASP A 16 9.178 -5.499 5.776 1.00 0.00 O ATOM 209 OD2 ASP A 16 8.458 -6.430 3.973 1.00 0.00 O ATOM 0 H ASP A 16 6.107 -3.140 5.535 1.00 0.00 H new ATOM 0 HA ASP A 16 8.977 -3.397 6.049 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.810 -4.299 4.260 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.222 -3.866 3.317 1.00 0.00 H new ATOM 214 N GLY A 17 8.048 -0.786 4.530 1.00 0.00 N ATOM 215 CA GLY A 17 8.546 0.438 3.845 1.00 0.00 C ATOM 216 C GLY A 17 8.252 0.320 2.352 1.00 0.00 C ATOM 217 O GLY A 17 9.045 0.706 1.517 1.00 0.00 O ATOM 0 H GLY A 17 7.102 -0.718 4.905 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.062 1.324 4.256 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.617 0.554 4.011 1.00 0.00 H new ATOM 221 N ARG A 18 7.115 -0.225 2.012 1.00 0.00 N ATOM 222 CA ARG A 18 6.767 -0.385 0.572 1.00 0.00 C ATOM 223 C ARG A 18 5.322 0.052 0.315 1.00 0.00 C ATOM 224 O ARG A 18 4.507 0.105 1.214 1.00 0.00 O ATOM 225 CB ARG A 18 6.927 -1.879 0.300 1.00 0.00 C ATOM 226 CG ARG A 18 8.394 -2.276 0.472 1.00 0.00 C ATOM 227 CD ARG A 18 9.065 -2.355 -0.900 1.00 0.00 C ATOM 228 NE ARG A 18 9.019 -3.799 -1.265 1.00 0.00 N ATOM 229 CZ ARG A 18 10.127 -4.477 -1.393 1.00 0.00 C ATOM 230 NH1 ARG A 18 10.862 -4.331 -2.460 1.00 0.00 N ATOM 231 NH2 ARG A 18 10.501 -5.299 -0.452 1.00 0.00 N ATOM 0 H ARG A 18 6.413 -0.566 2.669 1.00 0.00 H new ATOM 0 HA ARG A 18 7.398 0.225 -0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.302 -2.453 0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.592 -2.113 -0.711 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.908 -1.547 1.099 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.464 -3.238 0.979 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.538 -1.745 -1.634 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.091 -1.990 -0.860 1.00 0.00 H new ATOM 0 HE ARG A 18 8.121 -4.258 -1.415 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.571 -3.687 -3.195 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.728 -4.861 -2.559 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.928 -5.412 0.384 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.367 -5.829 -0.552 1.00 0.00 H new ATOM 245 N CYS A 19 5.003 0.360 -0.910 1.00 0.00 N ATOM 246 CA CYS A 19 3.621 0.788 -1.247 1.00 0.00 C ATOM 247 C CYS A 19 2.779 -0.433 -1.632 1.00 0.00 C ATOM 248 O CYS A 19 3.114 -1.167 -2.542 1.00 0.00 O ATOM 249 CB CYS A 19 3.815 1.719 -2.439 1.00 0.00 C ATOM 250 SG CYS A 19 4.882 3.098 -1.952 1.00 0.00 S ATOM 0 H CYS A 19 5.649 0.333 -1.699 1.00 0.00 H new ATOM 0 HA CYS A 19 3.101 1.274 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.261 1.175 -3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.851 2.094 -2.783 1.00 0.00 H new ATOM 255 N LYS A 20 1.692 -0.661 -0.946 1.00 0.00 N ATOM 256 CA LYS A 20 0.835 -1.838 -1.275 1.00 0.00 C ATOM 257 C LYS A 20 -0.625 -1.399 -1.431 1.00 0.00 C ATOM 258 O LYS A 20 -1.154 -0.707 -0.590 1.00 0.00 O ATOM 259 CB LYS A 20 0.988 -2.780 -0.080 1.00 0.00 C ATOM 260 CG LYS A 20 0.696 -4.216 -0.518 1.00 0.00 C ATOM 261 CD LYS A 20 -0.143 -4.913 0.555 1.00 0.00 C ATOM 262 CE LYS A 20 -0.882 -6.101 -0.064 1.00 0.00 C ATOM 263 NZ LYS A 20 0.040 -7.257 0.106 1.00 0.00 N ATOM 0 H LYS A 20 1.360 -0.085 -0.173 1.00 0.00 H new ATOM 0 HA LYS A 20 1.125 -2.315 -2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.998 -2.711 0.324 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.305 -2.486 0.717 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.164 -4.217 -1.469 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.629 -4.757 -0.674 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.498 -5.254 1.368 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.857 -4.211 0.985 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.834 -6.278 0.436 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.103 -5.924 -1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.397 -8.111 -0.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.935 -7.062 -0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.227 -7.406 1.118 1.00 0.00 H new ATOM 277 N PRO A 21 -1.229 -1.823 -2.506 1.00 0.00 N ATOM 278 CA PRO A 21 -2.638 -1.464 -2.775 1.00 0.00 C ATOM 279 C PRO A 21 -3.595 -2.226 -1.865 1.00 0.00 C ATOM 280 O PRO A 21 -3.474 -3.417 -1.657 1.00 0.00 O ATOM 281 CB PRO A 21 -2.837 -1.808 -4.244 1.00 0.00 C ATOM 282 CG PRO A 21 -1.773 -2.810 -4.572 1.00 0.00 C ATOM 283 CD PRO A 21 -0.666 -2.675 -3.554 1.00 0.00 C ATOM 0 HA PRO A 21 -2.849 -0.414 -2.573 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.831 -2.220 -4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.746 -0.920 -4.870 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.184 -3.820 -4.555 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.388 -2.640 -5.577 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.371 -3.647 -3.159 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.224 -2.226 -3.994 1.00 0.00 H new ATOM 291 N THR A 22 -4.539 -1.519 -1.313 1.00 0.00 N ATOM 292 CA THR A 22 -5.527 -2.143 -0.391 1.00 0.00 C ATOM 293 C THR A 22 -6.537 -2.985 -1.178 1.00 0.00 C ATOM 294 O THR A 22 -7.121 -3.915 -0.658 1.00 0.00 O ATOM 295 CB THR A 22 -6.222 -0.955 0.284 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.178 -0.401 -0.611 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.186 0.118 0.646 1.00 0.00 C ATOM 0 H THR A 22 -4.670 -0.519 -1.464 1.00 0.00 H new ATOM 0 HA THR A 22 -5.060 -2.814 0.330 1.00 0.00 H new ATOM 0 HB THR A 22 -6.719 -1.297 1.192 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.626 0.358 -0.182 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.686 0.960 1.125 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.449 -0.304 1.330 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.686 0.461 -0.260 1.00 0.00 H new ATOM 305 N PHE A 23 -6.745 -2.666 -2.426 1.00 0.00 N ATOM 306 CA PHE A 23 -7.716 -3.449 -3.244 1.00 0.00 C ATOM 307 C PHE A 23 -7.125 -3.746 -4.624 1.00 0.00 C ATOM 308 O PHE A 23 -5.947 -4.059 -4.687 1.00 0.00 O ATOM 309 CB PHE A 23 -8.947 -2.548 -3.368 1.00 0.00 C ATOM 310 CG PHE A 23 -10.073 -3.318 -4.018 1.00 0.00 C ATOM 311 CD1 PHE A 23 -10.328 -4.642 -3.640 1.00 0.00 C ATOM 312 CD2 PHE A 23 -10.863 -2.707 -4.999 1.00 0.00 C ATOM 313 CE1 PHE A 23 -11.372 -5.354 -4.242 1.00 0.00 C ATOM 314 CE2 PHE A 23 -11.908 -3.420 -5.603 1.00 0.00 C ATOM 315 CZ PHE A 23 -12.161 -4.743 -5.223 1.00 0.00 C ATOM 316 OXT PHE A 23 -7.859 -3.655 -5.594 1.00 0.00 O ATOM 0 H PHE A 23 -6.285 -1.898 -2.915 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.959 -4.410 -2.790 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.254 -2.197 -2.383 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -8.706 -1.665 -3.961 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.719 -5.114 -2.883 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.667 -1.686 -5.291 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -11.569 -6.375 -3.949 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -12.517 -2.949 -6.360 1.00 0.00 H new ATOM 0 HZ PHE A 23 -12.966 -5.293 -5.687 1.00 0.00 H new TER 326 PHE A 23