USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=5 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+ -146:sc= -0.124 (180deg=-1.22) USER MOD Single : A 2 ASN : amide:sc= -0.0252 X(o=-0.025,f=-0.33) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.573! USER MOD Single : A 12 MET CE :methyl -162:sc= 0 (180deg=-0.394) USER MOD Single : A 14 THR OG1 : rot 148:sc= -0.866 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 135:sc= 0.0573! USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.052 15.679 7.953 1.00 0.00 N ATOM 2 CA GLU A 1 4.478 15.840 8.360 1.00 0.00 C ATOM 3 C GLU A 1 5.407 15.400 7.225 1.00 0.00 C ATOM 4 O GLU A 1 5.708 14.232 7.074 1.00 0.00 O ATOM 5 CB GLU A 1 4.648 14.930 9.576 1.00 0.00 C ATOM 6 CG GLU A 1 3.649 15.336 10.661 1.00 0.00 C ATOM 7 CD GLU A 1 2.675 14.183 10.916 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.069 13.046 10.719 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.552 14.458 11.302 1.00 0.00 O ATOM 0 H1 GLU A 1 2.481 16.434 8.384 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.978 15.737 6.917 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.702 14.754 8.274 1.00 0.00 H new ATOM 0 HA GLU A 1 4.727 16.876 8.588 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.488 13.890 9.291 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.666 15.003 9.959 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.177 15.590 11.580 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.102 16.227 10.352 1.00 0.00 H new ATOM 18 N ASN A 2 5.863 16.325 6.425 1.00 0.00 N ATOM 19 CA ASN A 2 6.774 15.957 5.301 1.00 0.00 C ATOM 20 C ASN A 2 6.188 14.785 4.508 1.00 0.00 C ATOM 21 O ASN A 2 6.658 13.668 4.594 1.00 0.00 O ATOM 22 CB ASN A 2 8.087 15.551 5.971 1.00 0.00 C ATOM 23 CG ASN A 2 8.886 16.805 6.326 1.00 0.00 C ATOM 24 OD1 ASN A 2 9.058 17.683 5.504 1.00 0.00 O ATOM 25 ND2 ASN A 2 9.386 16.928 7.525 1.00 0.00 N ATOM 0 H ASN A 2 5.645 17.319 6.500 1.00 0.00 H new ATOM 0 HA ASN A 2 6.914 16.777 4.597 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.884 14.969 6.870 1.00 0.00 H new ATOM 0 HB3 ASN A 2 8.667 14.914 5.303 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.921 17.761 7.772 1.00 0.00 H new ATOM 0 HD22 ASN A 2 9.242 16.191 8.216 1.00 0.00 H new ATOM 32 N PHE A 3 5.166 15.034 3.737 1.00 0.00 N ATOM 33 CA PHE A 3 4.550 13.935 2.938 1.00 0.00 C ATOM 34 C PHE A 3 5.463 13.556 1.768 1.00 0.00 C ATOM 35 O PHE A 3 5.545 14.258 0.780 1.00 0.00 O ATOM 36 CB PHE A 3 3.232 14.514 2.423 1.00 0.00 C ATOM 37 CG PHE A 3 2.140 14.269 3.437 1.00 0.00 C ATOM 38 CD1 PHE A 3 1.475 13.038 3.466 1.00 0.00 C ATOM 39 CD2 PHE A 3 1.795 15.273 4.349 1.00 0.00 C ATOM 40 CE1 PHE A 3 0.463 12.810 4.407 1.00 0.00 C ATOM 41 CE2 PHE A 3 0.783 15.047 5.290 1.00 0.00 C ATOM 42 CZ PHE A 3 0.118 13.815 5.319 1.00 0.00 C ATOM 0 H PHE A 3 4.730 15.949 3.625 1.00 0.00 H new ATOM 0 HA PHE A 3 4.397 13.031 3.527 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.340 15.583 2.241 1.00 0.00 H new ATOM 0 HB3 PHE A 3 2.968 14.053 1.471 1.00 0.00 H new ATOM 0 HD1 PHE A 3 1.742 12.263 2.762 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.309 16.222 4.327 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -0.051 11.860 4.429 1.00 0.00 H new ATOM 0 HE2 PHE A 3 0.516 15.822 5.993 1.00 0.00 H new ATOM 0 HZ PHE A 3 -0.662 13.640 6.045 1.00 0.00 H new ATOM 52 N ALA A 4 6.148 12.450 1.872 1.00 0.00 N ATOM 53 CA ALA A 4 7.055 12.026 0.767 1.00 0.00 C ATOM 54 C ALA A 4 7.214 10.503 0.772 1.00 0.00 C ATOM 55 O ALA A 4 7.308 9.883 1.813 1.00 0.00 O ATOM 56 CB ALA A 4 8.392 12.703 1.068 1.00 0.00 C ATOM 0 H ALA A 4 6.119 11.821 2.675 1.00 0.00 H new ATOM 0 HA ALA A 4 6.669 12.305 -0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.115 12.439 0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.257 13.784 1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.759 12.369 2.039 1.00 0.00 H new ATOM 62 N GLY A 5 7.243 9.895 -0.382 1.00 0.00 N ATOM 63 CA GLY A 5 7.396 8.413 -0.438 1.00 0.00 C ATOM 64 C GLY A 5 7.347 7.949 -1.894 1.00 0.00 C ATOM 65 O GLY A 5 8.346 7.939 -2.587 1.00 0.00 O ATOM 0 H GLY A 5 7.168 10.359 -1.287 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.341 8.117 0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.602 7.933 0.134 1.00 0.00 H new ATOM 69 N GLY A 6 6.193 7.565 -2.367 1.00 0.00 N ATOM 70 CA GLY A 6 6.083 7.104 -3.779 1.00 0.00 C ATOM 71 C GLY A 6 5.234 5.831 -3.843 1.00 0.00 C ATOM 72 O GLY A 6 5.747 4.739 -3.983 1.00 0.00 O ATOM 0 H GLY A 6 5.322 7.551 -1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.632 7.884 -4.392 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.075 6.912 -4.187 1.00 0.00 H new ATOM 76 N CYS A 7 3.938 5.965 -3.745 1.00 0.00 N ATOM 77 CA CYS A 7 3.056 4.762 -3.805 1.00 0.00 C ATOM 78 C CYS A 7 2.074 4.889 -4.972 1.00 0.00 C ATOM 79 O CYS A 7 1.954 5.931 -5.585 1.00 0.00 O ATOM 80 CB CYS A 7 2.303 4.753 -2.473 1.00 0.00 C ATOM 81 SG CYS A 7 3.469 4.489 -1.113 1.00 0.00 S ATOM 0 H CYS A 7 3.452 6.854 -3.626 1.00 0.00 H new ATOM 0 HA CYS A 7 3.621 3.843 -3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.777 5.698 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.549 3.966 -2.476 1.00 0.00 H new ATOM 86 N ALA A 8 1.369 3.835 -5.286 1.00 0.00 N ATOM 87 CA ALA A 8 0.398 3.901 -6.415 1.00 0.00 C ATOM 88 C ALA A 8 -0.935 4.487 -5.937 1.00 0.00 C ATOM 89 O ALA A 8 -1.043 4.995 -4.839 1.00 0.00 O ATOM 90 CB ALA A 8 0.214 2.454 -6.873 1.00 0.00 C ATOM 0 H ALA A 8 1.424 2.934 -4.811 1.00 0.00 H new ATOM 0 HA ALA A 8 0.754 4.540 -7.223 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.490 2.422 -7.705 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.174 2.049 -7.194 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.173 1.857 -6.047 1.00 0.00 H new ATOM 96 N THR A 9 -1.946 4.422 -6.759 1.00 0.00 N ATOM 97 CA THR A 9 -3.277 4.977 -6.367 1.00 0.00 C ATOM 98 C THR A 9 -3.606 4.637 -4.905 1.00 0.00 C ATOM 99 O THR A 9 -3.181 5.319 -3.993 1.00 0.00 O ATOM 100 CB THR A 9 -4.287 4.323 -7.319 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.580 4.369 -6.732 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.899 2.863 -7.579 1.00 0.00 C ATOM 0 H THR A 9 -1.909 4.007 -7.690 1.00 0.00 H new ATOM 0 HA THR A 9 -3.297 6.064 -6.440 1.00 0.00 H new ATOM 0 HB THR A 9 -4.288 4.864 -8.265 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.229 3.954 -7.338 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.623 2.409 -8.256 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.907 2.825 -8.030 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.891 2.315 -6.637 1.00 0.00 H new ATOM 110 N GLY A 10 -4.367 3.600 -4.672 1.00 0.00 N ATOM 111 CA GLY A 10 -4.723 3.240 -3.270 1.00 0.00 C ATOM 112 C GLY A 10 -3.663 2.303 -2.688 1.00 0.00 C ATOM 113 O GLY A 10 -3.971 1.235 -2.201 1.00 0.00 O ATOM 0 H GLY A 10 -4.756 2.989 -5.390 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.798 4.141 -2.662 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.700 2.757 -3.246 1.00 0.00 H new ATOM 117 N PHE A 11 -2.419 2.698 -2.732 1.00 0.00 N ATOM 118 CA PHE A 11 -1.333 1.860 -2.195 1.00 0.00 C ATOM 119 C PHE A 11 -0.983 2.343 -0.780 1.00 0.00 C ATOM 120 O PHE A 11 -0.627 3.486 -0.579 1.00 0.00 O ATOM 121 CB PHE A 11 -0.190 2.161 -3.154 1.00 0.00 C ATOM 122 CG PHE A 11 0.011 1.041 -4.161 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.019 0.691 -5.047 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.241 0.376 -4.235 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.814 -0.322 -5.996 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.444 -0.630 -5.188 1.00 0.00 C ATOM 127 CZ PHE A 11 0.417 -0.979 -6.067 1.00 0.00 C ATOM 0 H PHE A 11 -2.114 3.587 -3.128 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.570 0.799 -2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.394 3.092 -3.682 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.730 2.310 -2.588 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.970 1.201 -4.999 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.037 0.640 -3.554 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.610 -0.595 -6.673 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.396 -1.136 -5.243 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.574 -1.756 -6.801 1.00 0.00 H new ATOM 137 N MET A 12 -1.091 1.491 0.200 1.00 0.00 N ATOM 138 CA MET A 12 -0.775 1.915 1.594 1.00 0.00 C ATOM 139 C MET A 12 0.638 1.473 1.980 1.00 0.00 C ATOM 140 O MET A 12 1.003 0.323 1.836 1.00 0.00 O ATOM 141 CB MET A 12 -1.816 1.210 2.464 1.00 0.00 C ATOM 142 CG MET A 12 -1.679 1.687 3.912 1.00 0.00 C ATOM 143 SD MET A 12 -1.826 0.273 5.032 1.00 0.00 S ATOM 144 CE MET A 12 -3.522 -0.183 4.600 1.00 0.00 C ATOM 0 H MET A 12 -1.384 0.519 0.097 1.00 0.00 H new ATOM 0 HA MET A 12 -0.807 2.998 1.713 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.819 1.422 2.093 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.678 0.130 2.411 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.716 2.178 4.054 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.450 2.424 4.137 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.937 -0.821 5.380 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.129 0.718 4.507 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.524 -0.721 3.652 1.00 0.00 H new ATOM 154 N ARG A 13 1.435 2.383 2.467 1.00 0.00 N ATOM 155 CA ARG A 13 2.828 2.028 2.862 1.00 0.00 C ATOM 156 C ARG A 13 2.824 0.857 3.848 1.00 0.00 C ATOM 157 O ARG A 13 2.116 0.866 4.836 1.00 0.00 O ATOM 158 CB ARG A 13 3.381 3.290 3.527 1.00 0.00 C ATOM 159 CG ARG A 13 4.903 3.312 3.396 1.00 0.00 C ATOM 160 CD ARG A 13 5.284 3.423 1.919 1.00 0.00 C ATOM 161 NE ARG A 13 6.088 4.673 1.820 1.00 0.00 N ATOM 162 CZ ARG A 13 7.293 4.716 2.320 1.00 0.00 C ATOM 163 NH1 ARG A 13 8.189 3.845 1.940 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.604 5.630 3.198 1.00 0.00 N ATOM 0 H ARG A 13 1.181 3.361 2.609 1.00 0.00 H new ATOM 0 HA ARG A 13 3.431 1.716 2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.953 4.177 3.060 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.096 3.314 4.579 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.315 4.153 3.953 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.329 2.406 3.826 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.860 2.557 1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.398 3.473 1.286 1.00 0.00 H new ATOM 0 HE ARG A 13 5.697 5.496 1.361 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.947 3.131 1.253 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.131 3.879 2.331 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.905 6.312 3.494 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.546 5.663 3.588 1.00 0.00 H new ATOM 178 N THR A 14 3.618 -0.147 3.590 1.00 0.00 N ATOM 179 CA THR A 14 3.669 -1.317 4.512 1.00 0.00 C ATOM 180 C THR A 14 4.814 -1.140 5.512 1.00 0.00 C ATOM 181 O THR A 14 5.847 -0.588 5.191 1.00 0.00 O ATOM 182 CB THR A 14 3.925 -2.524 3.606 1.00 0.00 C ATOM 183 OG1 THR A 14 5.179 -2.368 2.957 1.00 0.00 O ATOM 184 CG2 THR A 14 2.815 -2.621 2.560 1.00 0.00 C ATOM 0 H THR A 14 4.234 -0.207 2.779 1.00 0.00 H new ATOM 0 HA THR A 14 2.753 -1.434 5.091 1.00 0.00 H new ATOM 0 HB THR A 14 3.937 -3.434 4.205 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.585 -3.248 2.814 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.997 -3.480 1.915 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.854 -2.740 3.060 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.801 -1.712 1.958 1.00 0.00 H new ATOM 192 N ALA A 15 4.635 -1.600 6.721 1.00 0.00 N ATOM 193 CA ALA A 15 5.711 -1.453 7.747 1.00 0.00 C ATOM 194 C ALA A 15 7.081 -1.773 7.141 1.00 0.00 C ATOM 195 O ALA A 15 8.093 -1.253 7.566 1.00 0.00 O ATOM 196 CB ALA A 15 5.360 -2.465 8.837 1.00 0.00 C ATOM 0 H ALA A 15 3.790 -2.072 7.044 1.00 0.00 H new ATOM 0 HA ALA A 15 5.769 -0.436 8.134 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.106 -2.419 9.630 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.378 -2.231 9.248 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.345 -3.468 8.411 1.00 0.00 H new ATOM 202 N ASP A 16 7.121 -2.623 6.153 1.00 0.00 N ATOM 203 CA ASP A 16 8.429 -2.973 5.525 1.00 0.00 C ATOM 204 C ASP A 16 8.973 -1.777 4.739 1.00 0.00 C ATOM 205 O ASP A 16 10.123 -1.746 4.350 1.00 0.00 O ATOM 206 CB ASP A 16 8.117 -4.137 4.584 1.00 0.00 C ATOM 207 CG ASP A 16 9.412 -4.639 3.943 1.00 0.00 C ATOM 208 OD1 ASP A 16 10.460 -4.436 4.533 1.00 0.00 O ATOM 209 OD2 ASP A 16 9.334 -5.219 2.872 1.00 0.00 O ATOM 0 H ASP A 16 6.307 -3.090 5.753 1.00 0.00 H new ATOM 0 HA ASP A 16 9.185 -3.238 6.264 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.635 -4.945 5.135 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.418 -3.816 3.812 1.00 0.00 H new ATOM 214 N GLY A 17 8.150 -0.793 4.499 1.00 0.00 N ATOM 215 CA GLY A 17 8.613 0.400 3.736 1.00 0.00 C ATOM 216 C GLY A 17 8.256 0.223 2.262 1.00 0.00 C ATOM 217 O GLY A 17 9.044 0.510 1.383 1.00 0.00 O ATOM 0 H GLY A 17 7.176 -0.764 4.799 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.145 1.302 4.130 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.690 0.524 3.849 1.00 0.00 H new ATOM 221 N ARG A 18 7.073 -0.256 1.983 1.00 0.00 N ATOM 222 CA ARG A 18 6.671 -0.456 0.561 1.00 0.00 C ATOM 223 C ARG A 18 5.219 -0.022 0.340 1.00 0.00 C ATOM 224 O ARG A 18 4.421 0.013 1.254 1.00 0.00 O ATOM 225 CB ARG A 18 6.822 -1.959 0.318 1.00 0.00 C ATOM 226 CG ARG A 18 8.249 -2.394 0.660 1.00 0.00 C ATOM 227 CD ARG A 18 8.542 -3.747 0.006 1.00 0.00 C ATOM 228 NE ARG A 18 10.028 -3.839 -0.039 1.00 0.00 N ATOM 229 CZ ARG A 18 10.629 -4.169 -1.150 1.00 0.00 C ATOM 230 NH1 ARG A 18 10.809 -3.276 -2.084 1.00 0.00 N ATOM 231 NH2 ARG A 18 11.049 -5.392 -1.327 1.00 0.00 N ATOM 0 H ARG A 18 6.371 -0.516 2.675 1.00 0.00 H new ATOM 0 HA ARG A 18 7.280 0.137 -0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.107 -2.510 0.929 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.599 -2.193 -0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.962 -1.647 0.310 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.369 -2.467 1.741 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.113 -4.566 0.584 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.112 -3.803 -0.994 1.00 0.00 H new ATOM 0 HE ARG A 18 10.576 -3.644 0.799 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.480 -2.320 -1.946 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.279 -3.534 -2.952 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.908 -6.090 -0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.518 -5.649 -2.195 1.00 0.00 H new ATOM 245 N CYS A 19 4.875 0.305 -0.876 1.00 0.00 N ATOM 246 CA CYS A 19 3.487 0.737 -1.186 1.00 0.00 C ATOM 247 C CYS A 19 2.646 -0.469 -1.625 1.00 0.00 C ATOM 248 O CYS A 19 2.985 -1.162 -2.562 1.00 0.00 O ATOM 249 CB CYS A 19 3.668 1.721 -2.335 1.00 0.00 C ATOM 250 SG CYS A 19 4.742 3.078 -1.803 1.00 0.00 S ATOM 0 H CYS A 19 5.507 0.290 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 19 2.970 1.178 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.103 1.215 -3.197 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.700 2.111 -2.650 1.00 0.00 H new ATOM 255 N LYS A 20 1.553 -0.723 -0.956 1.00 0.00 N ATOM 256 CA LYS A 20 0.693 -1.884 -1.339 1.00 0.00 C ATOM 257 C LYS A 20 -0.756 -1.424 -1.531 1.00 0.00 C ATOM 258 O LYS A 20 -1.305 -0.746 -0.691 1.00 0.00 O ATOM 259 CB LYS A 20 0.794 -2.858 -0.164 1.00 0.00 C ATOM 260 CG LYS A 20 0.344 -4.249 -0.615 1.00 0.00 C ATOM 261 CD LYS A 20 1.203 -5.313 0.074 1.00 0.00 C ATOM 262 CE LYS A 20 0.674 -5.558 1.489 1.00 0.00 C ATOM 263 NZ LYS A 20 0.399 -7.022 1.547 1.00 0.00 N ATOM 0 H LYS A 20 1.218 -0.178 -0.162 1.00 0.00 H new ATOM 0 HA LYS A 20 1.010 -2.343 -2.276 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.820 -2.897 0.203 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.173 -2.513 0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.707 -4.400 -0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.434 -4.339 -1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.182 -6.240 -0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.242 -4.987 0.114 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.406 -5.263 2.241 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.229 -4.978 1.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.032 -7.269 2.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.306 -7.272 0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.278 -7.548 1.369 1.00 0.00 H new ATOM 277 N PRO A 21 -1.329 -1.810 -2.636 1.00 0.00 N ATOM 278 CA PRO A 21 -2.724 -1.423 -2.941 1.00 0.00 C ATOM 279 C PRO A 21 -3.730 -2.177 -2.076 1.00 0.00 C ATOM 280 O PRO A 21 -3.693 -3.385 -1.948 1.00 0.00 O ATOM 281 CB PRO A 21 -2.885 -1.744 -4.420 1.00 0.00 C ATOM 282 CG PRO A 21 -1.827 -2.757 -4.731 1.00 0.00 C ATOM 283 CD PRO A 21 -0.744 -2.644 -3.686 1.00 0.00 C ATOM 0 HA PRO A 21 -2.917 -0.372 -2.725 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.879 -2.139 -4.629 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.762 -0.849 -5.031 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.251 -3.761 -4.732 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.415 -2.584 -5.725 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.460 -3.624 -3.302 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.157 -2.189 -4.097 1.00 0.00 H new ATOM 291 N THR A 22 -4.628 -1.445 -1.478 1.00 0.00 N ATOM 292 CA THR A 22 -5.661 -2.061 -0.602 1.00 0.00 C ATOM 293 C THR A 22 -6.521 -3.050 -1.398 1.00 0.00 C ATOM 294 O THR A 22 -6.193 -4.213 -1.518 1.00 0.00 O ATOM 295 CB THR A 22 -6.492 -0.870 -0.113 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.262 -0.351 -1.190 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.555 0.225 0.407 1.00 0.00 C ATOM 0 H THR A 22 -4.690 -0.430 -1.561 1.00 0.00 H new ATOM 0 HA THR A 22 -5.234 -2.632 0.222 1.00 0.00 H new ATOM 0 HB THR A 22 -7.156 -1.198 0.687 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.179 -0.184 -0.886 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.144 1.073 0.755 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.960 -0.167 1.232 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.893 0.549 -0.396 1.00 0.00 H new ATOM 305 N PHE A 23 -7.620 -2.601 -1.941 1.00 0.00 N ATOM 306 CA PHE A 23 -8.497 -3.518 -2.724 1.00 0.00 C ATOM 307 C PHE A 23 -7.834 -3.874 -4.058 1.00 0.00 C ATOM 308 O PHE A 23 -7.823 -5.045 -4.397 1.00 0.00 O ATOM 309 CB PHE A 23 -9.785 -2.728 -2.958 1.00 0.00 C ATOM 310 CG PHE A 23 -10.614 -2.730 -1.697 1.00 0.00 C ATOM 311 CD1 PHE A 23 -10.903 -3.939 -1.051 1.00 0.00 C ATOM 312 CD2 PHE A 23 -11.093 -1.524 -1.172 1.00 0.00 C ATOM 313 CE1 PHE A 23 -11.671 -3.940 0.120 1.00 0.00 C ATOM 314 CE2 PHE A 23 -11.861 -1.527 -0.001 1.00 0.00 C ATOM 315 CZ PHE A 23 -12.150 -2.734 0.645 1.00 0.00 C ATOM 316 OXT PHE A 23 -7.350 -2.967 -4.716 1.00 0.00 O ATOM 0 H PHE A 23 -7.949 -1.638 -1.876 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.684 -4.457 -2.203 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.548 -1.704 -3.249 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.351 -3.170 -3.778 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.534 -4.870 -1.456 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.870 -0.592 -1.670 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -11.894 -4.872 0.618 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -12.231 -0.597 0.404 1.00 0.00 H new ATOM 0 HZ PHE A 23 -12.742 -2.735 1.548 1.00 0.00 H new TER 326 PHE A 23