USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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 Set 1.1: A 7 TYR OH : rot -20:sc= 1.2 USER MOD Set 1.2: A 14 GLN : amide:sc= 0.0976 K(o=1.3,f=0.65) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 178:sc= 0 (180deg=-0.0092) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc=-0.00393 (180deg=-0.117) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 1.03 (180deg=0.988) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 1.631 3.219 5.761 1.00 10.00 N ATOM 54 CA ILE A 4 1.467 1.913 6.399 1.00 10.00 C ATOM 55 C ILE A 4 2.003 1.871 7.826 1.00 10.00 C ATOM 56 O ILE A 4 1.295 1.508 8.762 1.00 10.00 O ATOM 57 CB ILE A 4 2.047 0.765 5.537 1.00 10.00 C ATOM 58 CG1 ILE A 4 3.028 1.162 4.415 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.892 -0.015 4.896 1.00 10.00 C ATOM 60 CD1 ILE A 4 4.309 1.874 4.861 1.00 10.00 C ATOM 0 HA ILE A 4 0.391 1.754 6.472 1.00 10.00 H new ATOM 0 HB ILE A 4 2.636 0.178 6.242 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.308 0.261 3.870 1.00 10.00 H new ATOM 0 HG13 ILE A 4 2.502 1.809 3.713 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.294 -0.825 4.287 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.255 -0.430 5.677 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.305 0.655 4.267 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.920 2.104 3.988 1.00 10.00 H new ATOM 0 HD12 ILE A 4 4.051 2.799 5.377 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.869 1.227 5.536 1.00 10.00 H new ATOM 72 N PHE A 5 3.264 2.255 7.971 1.00 10.00 N ATOM 73 CA PHE A 5 3.884 2.532 9.257 1.00 10.00 C ATOM 74 C PHE A 5 4.585 3.880 9.124 1.00 10.00 C ATOM 75 O PHE A 5 5.687 4.076 9.626 1.00 10.00 O ATOM 76 CB PHE A 5 4.788 1.373 9.700 1.00 10.00 C ATOM 77 CG PHE A 5 5.737 0.822 8.650 1.00 10.00 C ATOM 78 CD1 PHE A 5 5.344 -0.272 7.855 1.00 10.00 C ATOM 79 CD2 PHE A 5 7.053 1.311 8.560 1.00 10.00 C ATOM 80 CE1 PHE A 5 6.258 -0.859 6.961 1.00 10.00 C ATOM 81 CE2 PHE A 5 7.967 0.722 7.668 1.00 10.00 C ATOM 82 CZ PHE A 5 7.572 -0.366 6.874 1.00 10.00 C ATOM 0 H PHE A 5 3.896 2.385 7.181 1.00 10.00 H new ATOM 0 HA PHE A 5 3.152 2.605 10.061 1.00 10.00 H new ATOM 0 HB2 PHE A 5 5.378 1.706 10.554 1.00 10.00 H new ATOM 0 HB3 PHE A 5 4.154 0.558 10.049 1.00 10.00 H new ATOM 0 HD1 PHE A 5 4.339 -0.661 7.932 1.00 10.00 H new ATOM 0 HD2 PHE A 5 7.362 2.141 9.178 1.00 10.00 H new ATOM 0 HE1 PHE A 5 5.950 -1.688 6.341 1.00 10.00 H new ATOM 0 HE2 PHE A 5 8.973 1.107 7.594 1.00 10.00 H new ATOM 0 HZ PHE A 5 8.277 -0.824 6.196 1.00 10.00 H new ATOM 92 N THR A 6 3.907 4.806 8.433 1.00 10.00 N ATOM 93 CA THR A 6 4.437 6.093 7.992 1.00 10.00 C ATOM 94 C THR A 6 5.368 5.864 6.800 1.00 10.00 C ATOM 95 O THR A 6 6.476 5.350 6.951 1.00 10.00 O ATOM 96 CB THR A 6 5.115 6.883 9.127 1.00 10.00 C ATOM 97 OG1 THR A 6 4.291 6.867 10.273 1.00 10.00 O ATOM 98 CG2 THR A 6 5.338 8.342 8.721 1.00 10.00 C ATOM 0 H THR A 6 2.935 4.668 8.157 1.00 10.00 H new ATOM 0 HA THR A 6 3.605 6.722 7.677 1.00 10.00 H new ATOM 0 HB THR A 6 6.076 6.414 9.335 1.00 10.00 H new ATOM 0 HG1 THR A 6 4.725 7.369 10.995 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.818 8.878 9.540 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.976 8.381 7.838 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.379 8.808 8.496 1.00 10.00 H new ATOM 106 N TYR A 7 4.911 6.235 5.599 1.00 10.00 N ATOM 107 CA TYR A 7 5.590 5.884 4.358 1.00 10.00 C ATOM 108 C TYR A 7 7.044 6.341 4.355 1.00 10.00 C ATOM 109 O TYR A 7 7.884 5.660 3.786 1.00 10.00 O ATOM 110 CB TYR A 7 4.842 6.424 3.134 1.00 10.00 C ATOM 111 CG TYR A 7 5.483 6.016 1.817 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.510 4.657 1.448 1.00 10.00 C ATOM 113 CD2 TYR A 7 6.212 6.953 1.061 1.00 10.00 C ATOM 114 CE1 TYR A 7 6.302 4.232 0.365 1.00 10.00 C ATOM 115 CE2 TYR A 7 6.970 6.533 -0.046 1.00 10.00 C ATOM 116 CZ TYR A 7 7.044 5.169 -0.375 1.00 10.00 C ATOM 117 OH TYR A 7 7.854 4.763 -1.396 1.00 10.00 O ATOM 0 H TYR A 7 4.062 6.785 5.466 1.00 10.00 H new ATOM 0 HA TYR A 7 5.590 4.796 4.296 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.813 6.066 3.157 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.802 7.512 3.190 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.921 3.938 1.998 1.00 10.00 H new ATOM 0 HD2 TYR A 7 6.189 7.998 1.332 1.00 10.00 H new ATOM 0 HE1 TYR A 7 6.340 3.185 0.102 1.00 10.00 H new ATOM 0 HE2 TYR A 7 7.497 7.261 -0.645 1.00 10.00 H new ATOM 0 HH TYR A 7 8.061 3.811 -1.291 1.00 10.00 H new ATOM 127 N GLY A 8 7.353 7.462 5.014 1.00 10.00 N ATOM 128 CA GLY A 8 8.716 7.942 5.203 1.00 10.00 C ATOM 129 C GLY A 8 9.692 6.827 5.602 1.00 10.00 C ATOM 130 O GLY A 8 10.818 6.786 5.110 1.00 10.00 O ATOM 0 H GLY A 8 6.649 8.067 5.436 1.00 10.00 H new ATOM 0 HA2 GLY A 8 9.063 8.409 4.281 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.720 8.714 5.972 1.00 10.00 H new ATOM 134 N GLU A 9 9.263 5.909 6.474 1.00 10.00 N ATOM 135 CA GLU A 9 10.091 4.792 6.904 1.00 10.00 C ATOM 136 C GLU A 9 10.383 3.867 5.718 1.00 10.00 C ATOM 137 O GLU A 9 11.535 3.555 5.424 1.00 10.00 O ATOM 138 CB GLU A 9 9.377 4.035 8.034 1.00 10.00 C ATOM 139 CG GLU A 9 9.009 4.924 9.231 1.00 10.00 C ATOM 140 CD GLU A 9 10.232 5.580 9.855 1.00 10.00 C ATOM 141 OE1 GLU A 9 10.923 4.883 10.628 1.00 10.00 O ATOM 142 OE2 GLU A 9 10.488 6.757 9.517 1.00 10.00 O ATOM 0 H GLU A 9 8.335 5.924 6.897 1.00 10.00 H new ATOM 0 HA GLU A 9 11.044 5.164 7.281 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.470 3.579 7.638 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.018 3.223 8.378 1.00 10.00 H new ATOM 0 HG2 GLU A 9 8.310 5.695 8.908 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.496 4.324 9.983 1.00 10.00 H new ATOM 149 N LEU A 10 9.324 3.442 5.028 1.00 10.00 N ATOM 150 CA LEU A 10 9.402 2.577 3.856 1.00 10.00 C ATOM 151 C LEU A 10 10.292 3.243 2.796 1.00 10.00 C ATOM 152 O LEU A 10 11.184 2.624 2.224 1.00 10.00 O ATOM 153 CB LEU A 10 7.965 2.323 3.363 1.00 10.00 C ATOM 154 CG LEU A 10 7.732 1.087 2.479 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.650 1.044 1.259 1.00 10.00 C ATOM 156 CD2 LEU A 10 7.840 -0.223 3.265 1.00 10.00 C ATOM 0 H LEU A 10 8.368 3.697 5.276 1.00 10.00 H new ATOM 0 HA LEU A 10 9.857 1.614 4.087 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.318 2.240 4.236 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.639 3.202 2.807 1.00 10.00 H new ATOM 0 HG LEU A 10 6.708 1.186 2.119 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.437 0.149 0.675 1.00 10.00 H new ATOM 0 HD12 LEU A 10 8.479 1.927 0.644 1.00 10.00 H new ATOM 0 HD13 LEU A 10 9.690 1.025 1.586 1.00 10.00 H new ATOM 0 HD21 LEU A 10 7.667 -1.065 2.595 1.00 10.00 H new ATOM 0 HD22 LEU A 10 8.836 -0.305 3.701 1.00 10.00 H new ATOM 0 HD23 LEU A 10 7.094 -0.233 4.060 1.00 10.00 H new ATOM 168 N GLN A 11 10.076 4.535 2.555 1.00 10.00 N ATOM 169 CA GLN A 11 10.875 5.335 1.650 1.00 10.00 C ATOM 170 C GLN A 11 12.344 5.283 2.068 1.00 10.00 C ATOM 171 O GLN A 11 13.205 4.980 1.250 1.00 10.00 O ATOM 172 CB GLN A 11 10.328 6.766 1.620 1.00 10.00 C ATOM 173 CG GLN A 11 10.886 7.558 0.433 1.00 10.00 C ATOM 174 CD GLN A 11 10.262 8.946 0.366 1.00 10.00 C ATOM 175 OE1 GLN A 11 9.474 9.240 -0.525 1.00 10.00 O ATOM 176 NE2 GLN A 11 10.599 9.813 1.317 1.00 10.00 N ATOM 0 H GLN A 11 9.321 5.060 2.997 1.00 10.00 H new ATOM 0 HA GLN A 11 10.814 4.935 0.638 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.240 6.739 1.561 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.584 7.274 2.550 1.00 10.00 H new ATOM 0 HG2 GLN A 11 11.969 7.645 0.525 1.00 10.00 H new ATOM 0 HG3 GLN A 11 10.687 7.020 -0.494 1.00 10.00 H new ATOM 0 HE21 GLN A 11 11.258 9.540 2.046 1.00 10.00 H new ATOM 0 HE22 GLN A 11 10.199 10.751 1.317 1.00 10.00 H new ATOM 185 N ARG A 12 12.646 5.555 3.340 1.00 10.00 N ATOM 186 CA ARG A 12 14.015 5.473 3.827 1.00 10.00 C ATOM 187 C ARG A 12 14.601 4.081 3.562 1.00 10.00 C ATOM 188 O ARG A 12 15.735 3.973 3.101 1.00 10.00 O ATOM 189 CB ARG A 12 14.090 5.870 5.307 1.00 10.00 C ATOM 190 CG ARG A 12 15.555 5.997 5.746 1.00 10.00 C ATOM 191 CD ARG A 12 15.697 6.527 7.177 1.00 10.00 C ATOM 192 NE ARG A 12 15.119 5.601 8.162 1.00 10.00 N ATOM 193 CZ ARG A 12 13.915 5.718 8.744 1.00 10.00 C ATOM 194 NH1 ARG A 12 13.071 6.694 8.392 1.00 10.00 N ATOM 195 NH2 ARG A 12 13.564 4.838 9.687 1.00 10.00 N ATOM 0 H ARG A 12 11.962 5.832 4.044 1.00 10.00 H new ATOM 0 HA ARG A 12 14.628 6.186 3.277 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.572 6.816 5.464 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.583 5.123 5.918 1.00 10.00 H new ATOM 0 HG2 ARG A 12 16.038 5.023 5.674 1.00 10.00 H new ATOM 0 HG3 ARG A 12 16.079 6.664 5.062 1.00 10.00 H new ATOM 0 HD2 ARG A 12 16.751 6.686 7.403 1.00 10.00 H new ATOM 0 HD3 ARG A 12 15.204 7.496 7.256 1.00 10.00 H new ATOM 0 HE ARG A 12 15.685 4.795 8.428 1.00 10.00 H new ATOM 0 HH11 ARG A 12 13.338 7.364 7.671 1.00 10.00 H new ATOM 0 HH12 ARG A 12 12.160 6.768 8.845 1.00 10.00 H new ATOM 0 HH21 ARG A 12 14.207 4.093 9.954 1.00 10.00 H new ATOM 0 HH22 ARG A 12 12.653 4.912 10.140 1.00 10.00 H new ATOM 209 N MET A 13 13.830 3.017 3.814 1.00 10.00 N ATOM 210 CA MET A 13 14.252 1.661 3.483 1.00 10.00 C ATOM 211 C MET A 13 14.588 1.550 1.988 1.00 10.00 C ATOM 212 O MET A 13 15.662 1.062 1.644 1.00 10.00 O ATOM 213 CB MET A 13 13.204 0.629 3.923 1.00 10.00 C ATOM 214 CG MET A 13 13.058 0.573 5.451 1.00 10.00 C ATOM 215 SD MET A 13 11.546 -0.221 6.060 1.00 10.00 S ATOM 216 CE MET A 13 11.723 -1.872 5.349 1.00 10.00 C ATOM 0 H MET A 13 12.909 3.075 4.248 1.00 10.00 H new ATOM 0 HA MET A 13 15.163 1.437 4.038 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.241 0.877 3.476 1.00 10.00 H new ATOM 0 HB3 MET A 13 13.485 -0.356 3.549 1.00 10.00 H new ATOM 0 HG2 MET A 13 13.917 0.043 5.862 1.00 10.00 H new ATOM 0 HG3 MET A 13 13.096 1.591 5.840 1.00 10.00 H new ATOM 0 HE1 MET A 13 10.885 -2.495 5.663 1.00 10.00 H new ATOM 0 HE2 MET A 13 11.734 -1.800 4.261 1.00 10.00 H new ATOM 0 HE3 MET A 13 12.656 -2.318 5.693 1.00 10.00 H new ATOM 226 N GLN A 14 13.712 2.029 1.094 1.00 10.00 N ATOM 227 CA GLN A 14 14.001 2.070 -0.341 1.00 10.00 C ATOM 228 C GLN A 14 15.342 2.767 -0.598 1.00 10.00 C ATOM 229 O GLN A 14 16.188 2.225 -1.309 1.00 10.00 O ATOM 230 CB GLN A 14 12.884 2.778 -1.128 1.00 10.00 C ATOM 231 CG GLN A 14 11.543 2.028 -1.118 1.00 10.00 C ATOM 232 CD GLN A 14 10.351 2.873 -1.583 1.00 10.00 C ATOM 233 OE1 GLN A 14 9.216 2.403 -1.592 1.00 10.00 O ATOM 234 NE2 GLN A 14 10.546 4.137 -1.952 1.00 10.00 N ATOM 0 H GLN A 14 12.793 2.395 1.344 1.00 10.00 H new ATOM 0 HA GLN A 14 14.057 1.039 -0.691 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.735 3.774 -0.711 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.208 2.909 -2.160 1.00 10.00 H new ATOM 0 HG2 GLN A 14 11.625 1.150 -1.759 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.348 1.668 -0.108 1.00 10.00 H new ATOM 0 HE21 GLN A 14 11.487 4.531 -1.946 1.00 10.00 H new ATOM 0 HE22 GLN A 14 9.754 4.712 -2.241 1.00 10.00 H new ATOM 243 N GLU A 15 15.546 3.957 -0.020 1.00 10.00 N ATOM 244 CA GLU A 15 16.800 4.682 -0.176 1.00 10.00 C ATOM 245 C GLU A 15 17.987 3.830 0.281 1.00 10.00 C ATOM 246 O GLU A 15 18.980 3.741 -0.434 1.00 10.00 O ATOM 247 CB GLU A 15 16.787 6.036 0.552 1.00 10.00 C ATOM 248 CG GLU A 15 15.651 6.984 0.133 1.00 10.00 C ATOM 249 CD GLU A 15 15.441 7.029 -1.375 1.00 10.00 C ATOM 250 OE1 GLU A 15 16.299 7.637 -2.048 1.00 10.00 O ATOM 251 OE2 GLU A 15 14.449 6.421 -1.836 1.00 10.00 O ATOM 0 H GLU A 15 14.855 4.433 0.559 1.00 10.00 H new ATOM 0 HA GLU A 15 16.914 4.892 -1.240 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.713 5.855 1.624 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.740 6.535 0.378 1.00 10.00 H new ATOM 0 HG2 GLU A 15 14.725 6.668 0.614 1.00 10.00 H new ATOM 0 HG3 GLU A 15 15.871 7.989 0.494 1.00 10.00 H new ATOM 258 N LYS A 16 17.896 3.201 1.455 1.00 10.00 N ATOM 259 CA LYS A 16 18.954 2.334 1.958 1.00 10.00 C ATOM 260 C LYS A 16 19.236 1.183 0.985 1.00 10.00 C ATOM 261 O LYS A 16 20.396 0.913 0.672 1.00 10.00 O ATOM 262 CB LYS A 16 18.606 1.814 3.359 1.00 10.00 C ATOM 263 CG LYS A 16 18.723 2.923 4.412 1.00 10.00 C ATOM 264 CD LYS A 16 18.349 2.370 5.794 1.00 10.00 C ATOM 265 CE LYS A 16 18.571 3.399 6.909 1.00 10.00 C ATOM 266 NZ LYS A 16 19.997 3.722 7.089 1.00 10.00 N ATOM 0 H LYS A 16 17.091 3.280 2.077 1.00 10.00 H new ATOM 0 HA LYS A 16 19.868 2.922 2.037 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.592 1.415 3.359 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.272 0.991 3.619 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.740 3.314 4.430 1.00 10.00 H new ATOM 0 HG3 LYS A 16 18.067 3.754 4.153 1.00 10.00 H new ATOM 0 HD2 LYS A 16 17.304 2.062 5.789 1.00 10.00 H new ATOM 0 HD3 LYS A 16 18.943 1.480 6.000 1.00 10.00 H new ATOM 0 HE2 LYS A 16 18.020 4.310 6.676 1.00 10.00 H new ATOM 0 HE3 LYS A 16 18.166 3.012 7.844 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 20.121 4.271 7.964 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 20.547 2.842 7.152 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 20.331 4.282 6.279 1.00 10.00 H new ATOM 280 N GLU A 17 18.192 0.496 0.509 1.00 10.00 N ATOM 281 CA GLU A 17 18.350 -0.594 -0.445 1.00 10.00 C ATOM 282 C GLU A 17 19.054 -0.096 -1.709 1.00 10.00 C ATOM 283 O GLU A 17 20.058 -0.668 -2.136 1.00 10.00 O ATOM 284 CB GLU A 17 16.992 -1.235 -0.763 1.00 10.00 C ATOM 285 CG GLU A 17 16.403 -1.984 0.444 1.00 10.00 C ATOM 286 CD GLU A 17 17.284 -3.146 0.891 1.00 10.00 C ATOM 287 OE1 GLU A 17 17.251 -4.184 0.197 1.00 10.00 O ATOM 288 OE2 GLU A 17 17.990 -2.967 1.909 1.00 10.00 O ATOM 0 H GLU A 17 17.225 0.681 0.774 1.00 10.00 H new ATOM 0 HA GLU A 17 18.977 -1.366 0.001 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.294 -0.462 -1.084 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.106 -1.927 -1.597 1.00 10.00 H new ATOM 0 HG2 GLU A 17 16.275 -1.288 1.273 1.00 10.00 H new ATOM 0 HG3 GLU A 17 15.413 -2.360 0.187 1.00 10.00 H new ATOM 295 N ARG A 18 18.544 0.988 -2.298 1.00 10.00 N ATOM 296 CA ARG A 18 19.136 1.580 -3.487 1.00 10.00 C ATOM 297 C ARG A 18 20.600 1.946 -3.226 1.00 10.00 C ATOM 298 O ARG A 18 21.467 1.658 -4.047 1.00 10.00 O ATOM 299 CB ARG A 18 18.306 2.794 -3.928 1.00 10.00 C ATOM 300 CG ARG A 18 18.728 3.271 -5.325 1.00 10.00 C ATOM 301 CD ARG A 18 17.905 4.471 -5.808 1.00 10.00 C ATOM 302 NE ARG A 18 16.472 4.149 -5.916 1.00 10.00 N ATOM 303 CZ ARG A 18 15.515 4.476 -5.032 1.00 10.00 C ATOM 304 NH1 ARG A 18 15.822 5.090 -3.886 1.00 10.00 N ATOM 305 NH2 ARG A 18 14.240 4.184 -5.306 1.00 10.00 N ATOM 0 H ARG A 18 17.713 1.474 -1.962 1.00 10.00 H new ATOM 0 HA ARG A 18 19.126 0.856 -4.302 1.00 10.00 H new ATOM 0 HB2 ARG A 18 17.248 2.533 -3.933 1.00 10.00 H new ATOM 0 HB3 ARG A 18 18.431 3.605 -3.210 1.00 10.00 H new ATOM 0 HG2 ARG A 18 19.784 3.541 -5.310 1.00 10.00 H new ATOM 0 HG3 ARG A 18 18.619 2.450 -6.034 1.00 10.00 H new ATOM 0 HD2 ARG A 18 18.038 5.304 -5.118 1.00 10.00 H new ATOM 0 HD3 ARG A 18 18.277 4.799 -6.779 1.00 10.00 H new ATOM 0 HE ARG A 18 16.178 3.627 -6.742 1.00 10.00 H new ATOM 0 HH11 ARG A 18 16.793 5.316 -3.673 1.00 10.00 H new ATOM 0 HH12 ARG A 18 15.085 5.332 -3.224 1.00 10.00 H new ATOM 0 HH21 ARG A 18 14.000 3.717 -6.180 1.00 10.00 H new ATOM 0 HH22 ARG A 18 13.506 4.428 -4.641 1.00 10.00 H new ATOM 319 N ASN A 19 20.877 2.570 -2.080 1.00 10.00 N ATOM 320 CA ASN A 19 22.213 2.997 -1.694 1.00 10.00 C ATOM 321 C ASN A 19 23.176 1.814 -1.610 1.00 10.00 C ATOM 322 O ASN A 19 24.254 1.872 -2.197 1.00 10.00 O ATOM 323 CB ASN A 19 22.170 3.760 -0.368 1.00 10.00 C ATOM 324 CG ASN A 19 23.576 4.104 0.116 1.00 10.00 C ATOM 325 OD1 ASN A 19 24.046 3.562 1.110 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.264 5.001 -0.583 1.00 10.00 N ATOM 0 H ASN A 19 20.164 2.794 -1.386 1.00 10.00 H new ATOM 0 HA ASN A 19 22.586 3.668 -2.468 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.591 4.675 -0.490 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.660 3.158 0.385 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.209 5.255 -0.296 1.00 10.00 H new ATOM 0 HD22 ASN A 19 23.847 5.435 -1.406 1.00 10.00 H new ATOM 333 N LYS A 20 22.820 0.752 -0.880 1.00 10.00 N ATOM 334 CA LYS A 20 23.708 -0.403 -0.782 1.00 10.00 C ATOM 335 C LYS A 20 23.849 -1.102 -2.138 1.00 10.00 C ATOM 336 O LYS A 20 24.925 -1.592 -2.464 1.00 10.00 O ATOM 337 CB LYS A 20 23.300 -1.354 0.355 1.00 10.00 C ATOM 338 CG LYS A 20 21.988 -2.108 0.106 1.00 10.00 C ATOM 339 CD LYS A 20 21.653 -3.109 1.222 1.00 10.00 C ATOM 340 CE LYS A 20 21.456 -2.465 2.599 1.00 10.00 C ATOM 341 NZ LYS A 20 20.393 -1.447 2.582 1.00 10.00 N ATOM 0 H LYS A 20 21.945 0.671 -0.362 1.00 10.00 H new ATOM 0 HA LYS A 20 24.701 -0.043 -0.512 1.00 10.00 H new ATOM 0 HB2 LYS A 20 24.099 -2.079 0.511 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.207 -0.780 1.277 1.00 10.00 H new ATOM 0 HG2 LYS A 20 21.174 -1.389 0.013 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.055 -2.639 -0.844 1.00 10.00 H new ATOM 0 HD2 LYS A 20 20.745 -3.649 0.952 1.00 10.00 H new ATOM 0 HD3 LYS A 20 22.454 -3.845 1.288 1.00 10.00 H new ATOM 0 HE2 LYS A 20 21.208 -3.236 3.328 1.00 10.00 H new ATOM 0 HE3 LYS A 20 22.391 -2.008 2.923 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 20.245 -1.084 3.545 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 20.672 -0.665 1.956 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 19.511 -1.872 2.233 1.00 10.00 H new ATOM 355 N GLY A 21 22.768 -1.148 -2.926 1.00 10.00 N ATOM 356 CA GLY A 21 22.790 -1.736 -4.256 1.00 10.00 C ATOM 357 C GLY A 21 23.771 -1.005 -5.174 1.00 10.00 C ATOM 358 O GLY A 21 24.674 -1.621 -5.732 1.00 10.00 O ATOM 0 H GLY A 21 21.858 -0.777 -2.653 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.069 -2.787 -4.186 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.790 -1.700 -4.688 1.00 10.00 H new