USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 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 -29:sc= 1.26 USER MOD Set 1.2: A 11 GLN : amide:sc= 2.49 K(o=5.2,f=2.4) USER MOD Set 1.3: A 14 GLN : amide:sc= 1.44 K(o=5.2,f=-4.8!) USER MOD Single : A 6 THR OG1 : rot 128:sc= -0.0935 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 1.11 K(o=1.1,f=-0.0038) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 1.03 (180deg=0.988) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 1.779 2.708 6.174 1.00 10.00 N ATOM 54 CA ILE A 4 1.898 1.343 6.671 1.00 10.00 C ATOM 55 C ILE A 4 2.645 1.340 7.999 1.00 10.00 C ATOM 56 O ILE A 4 2.040 1.174 9.055 1.00 10.00 O ATOM 57 CB ILE A 4 2.497 0.388 5.608 1.00 10.00 C ATOM 58 CG1 ILE A 4 3.144 1.060 4.378 1.00 10.00 C ATOM 59 CG2 ILE A 4 1.378 -0.529 5.094 1.00 10.00 C ATOM 60 CD1 ILE A 4 4.426 1.850 4.664 1.00 10.00 C ATOM 0 HA ILE A 4 0.902 0.945 6.866 1.00 10.00 H new ATOM 0 HB ILE A 4 3.302 -0.137 6.123 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.368 0.290 3.639 1.00 10.00 H new ATOM 0 HG13 ILE A 4 2.415 1.733 3.926 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.781 -1.209 4.344 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.970 -1.105 5.924 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.588 0.076 4.649 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.801 2.282 3.737 1.00 10.00 H new ATOM 0 HD12 ILE A 4 4.211 2.647 5.375 1.00 10.00 H new ATOM 0 HD13 ILE A 4 5.179 1.183 5.084 1.00 10.00 H new ATOM 72 N PHE A 5 3.951 1.584 7.947 1.00 10.00 N ATOM 73 CA PHE A 5 4.776 1.844 9.121 1.00 10.00 C ATOM 74 C PHE A 5 5.312 3.271 9.020 1.00 10.00 C ATOM 75 O PHE A 5 6.422 3.561 9.456 1.00 10.00 O ATOM 76 CB PHE A 5 5.876 0.781 9.259 1.00 10.00 C ATOM 77 CG PHE A 5 6.768 0.580 8.045 1.00 10.00 C ATOM 78 CD1 PHE A 5 6.419 -0.368 7.066 1.00 10.00 C ATOM 79 CD2 PHE A 5 8.016 1.229 7.973 1.00 10.00 C ATOM 80 CE1 PHE A 5 7.306 -0.657 6.014 1.00 10.00 C ATOM 81 CE2 PHE A 5 8.907 0.932 6.929 1.00 10.00 C ATOM 82 CZ PHE A 5 8.557 -0.017 5.953 1.00 10.00 C ATOM 0 H PHE A 5 4.474 1.607 7.072 1.00 10.00 H new ATOM 0 HA PHE A 5 4.189 1.769 10.036 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.506 1.048 10.107 1.00 10.00 H new ATOM 0 HB3 PHE A 5 5.404 -0.172 9.500 1.00 10.00 H new ATOM 0 HD1 PHE A 5 5.467 -0.875 7.123 1.00 10.00 H new ATOM 0 HD2 PHE A 5 8.288 1.957 8.723 1.00 10.00 H new ATOM 0 HE1 PHE A 5 7.027 -1.370 5.253 1.00 10.00 H new ATOM 0 HE2 PHE A 5 9.862 1.433 6.876 1.00 10.00 H new ATOM 0 HZ PHE A 5 9.248 -0.254 5.157 1.00 10.00 H new ATOM 92 N THR A 6 4.486 4.159 8.453 1.00 10.00 N ATOM 93 CA THR A 6 4.813 5.533 8.093 1.00 10.00 C ATOM 94 C THR A 6 5.488 5.543 6.720 1.00 10.00 C ATOM 95 O THR A 6 6.610 5.054 6.570 1.00 10.00 O ATOM 96 CB THR A 6 5.672 6.253 9.150 1.00 10.00 C ATOM 97 OG1 THR A 6 5.289 5.883 10.455 1.00 10.00 O ATOM 98 CG2 THR A 6 5.550 7.773 9.022 1.00 10.00 C ATOM 0 H THR A 6 3.521 3.920 8.223 1.00 10.00 H new ATOM 0 HA THR A 6 3.881 6.097 8.050 1.00 10.00 H new ATOM 0 HB THR A 6 6.705 5.954 8.973 1.00 10.00 H new ATOM 0 HG1 THR A 6 6.078 5.592 10.957 1.00 10.00 H new ATOM 0 HG21 THR A 6 6.167 8.253 9.781 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.886 8.083 8.032 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.510 8.068 9.161 1.00 10.00 H new ATOM 106 N TYR A 7 4.810 6.112 5.718 1.00 10.00 N ATOM 107 CA TYR A 7 5.320 6.215 4.354 1.00 10.00 C ATOM 108 C TYR A 7 6.776 6.677 4.328 1.00 10.00 C ATOM 109 O TYR A 7 7.612 6.077 3.659 1.00 10.00 O ATOM 110 CB TYR A 7 4.448 7.175 3.534 1.00 10.00 C ATOM 111 CG TYR A 7 5.029 7.490 2.168 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.356 6.443 1.284 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.428 8.805 1.865 1.00 10.00 C ATOM 114 CE1 TYR A 7 6.052 6.716 0.094 1.00 10.00 C ATOM 115 CE2 TYR A 7 6.085 9.081 0.656 1.00 10.00 C ATOM 116 CZ TYR A 7 6.414 8.037 -0.222 1.00 10.00 C ATOM 117 OH TYR A 7 7.117 8.312 -1.353 1.00 10.00 O ATOM 0 H TYR A 7 3.882 6.517 5.836 1.00 10.00 H new ATOM 0 HA TYR A 7 5.279 5.220 3.910 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.457 6.738 3.409 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.319 8.104 4.090 1.00 10.00 H new ATOM 0 HD1 TYR A 7 5.071 5.429 1.521 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.228 9.603 2.564 1.00 10.00 H new ATOM 0 HE1 TYR A 7 6.309 5.910 -0.578 1.00 10.00 H new ATOM 0 HE2 TYR A 7 6.338 10.099 0.401 1.00 10.00 H new ATOM 0 HH TYR A 7 7.677 7.542 -1.586 1.00 10.00 H new ATOM 127 N GLY A 8 7.073 7.741 5.072 1.00 10.00 N ATOM 128 CA GLY A 8 8.416 8.290 5.189 1.00 10.00 C ATOM 129 C GLY A 8 9.448 7.215 5.537 1.00 10.00 C ATOM 130 O GLY A 8 10.530 7.183 4.954 1.00 10.00 O ATOM 0 H GLY A 8 6.376 8.250 5.616 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.694 8.769 4.250 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.426 9.063 5.957 1.00 10.00 H new ATOM 134 N GLU A 9 9.117 6.325 6.476 1.00 10.00 N ATOM 135 CA GLU A 9 10.023 5.272 6.905 1.00 10.00 C ATOM 136 C GLU A 9 10.177 4.215 5.815 1.00 10.00 C ATOM 137 O GLU A 9 11.285 3.737 5.582 1.00 10.00 O ATOM 138 CB GLU A 9 9.546 4.663 8.225 1.00 10.00 C ATOM 139 CG GLU A 9 9.653 5.685 9.365 1.00 10.00 C ATOM 140 CD GLU A 9 9.441 5.022 10.722 1.00 10.00 C ATOM 141 OE1 GLU A 9 10.403 4.359 11.173 1.00 10.00 O ATOM 142 OE2 GLU A 9 8.337 5.193 11.278 1.00 10.00 O ATOM 0 H GLU A 9 8.216 6.319 6.955 1.00 10.00 H new ATOM 0 HA GLU A 9 11.008 5.705 7.078 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.513 4.329 8.125 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.144 3.783 8.462 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.633 6.161 9.339 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.912 6.472 9.222 1.00 10.00 H new ATOM 149 N LEU A 10 9.089 3.852 5.126 1.00 10.00 N ATOM 150 CA LEU A 10 9.206 2.975 3.966 1.00 10.00 C ATOM 151 C LEU A 10 10.135 3.609 2.932 1.00 10.00 C ATOM 152 O LEU A 10 11.046 2.960 2.426 1.00 10.00 O ATOM 153 CB LEU A 10 7.830 2.648 3.367 1.00 10.00 C ATOM 154 CG LEU A 10 7.918 1.865 2.041 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.588 0.496 2.209 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.522 1.665 1.449 1.00 10.00 C ATOM 0 H LEU A 10 8.138 4.147 5.349 1.00 10.00 H new ATOM 0 HA LEU A 10 9.640 2.028 4.286 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.255 2.066 4.088 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.284 3.576 3.198 1.00 10.00 H new ATOM 0 HG LEU A 10 8.534 2.461 1.368 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.624 -0.012 1.245 1.00 10.00 H new ATOM 0 HD12 LEU A 10 9.602 0.631 2.586 1.00 10.00 H new ATOM 0 HD13 LEU A 10 8.015 -0.105 2.915 1.00 10.00 H new ATOM 0 HD21 LEU A 10 6.599 1.111 0.513 1.00 10.00 H new ATOM 0 HD22 LEU A 10 5.905 1.105 2.152 1.00 10.00 H new ATOM 0 HD23 LEU A 10 6.065 2.636 1.259 1.00 10.00 H new ATOM 168 N GLN A 11 9.908 4.880 2.603 1.00 10.00 N ATOM 169 CA GLN A 11 10.687 5.559 1.584 1.00 10.00 C ATOM 170 C GLN A 11 12.161 5.600 1.997 1.00 10.00 C ATOM 171 O GLN A 11 13.030 5.222 1.217 1.00 10.00 O ATOM 172 CB GLN A 11 10.082 6.946 1.305 1.00 10.00 C ATOM 173 CG GLN A 11 10.548 7.536 -0.034 1.00 10.00 C ATOM 174 CD GLN A 11 10.200 6.610 -1.198 1.00 10.00 C ATOM 175 OE1 GLN A 11 9.032 6.427 -1.530 1.00 10.00 O ATOM 176 NE2 GLN A 11 11.202 5.976 -1.790 1.00 10.00 N ATOM 0 H GLN A 11 9.186 5.458 3.033 1.00 10.00 H new ATOM 0 HA GLN A 11 10.648 5.011 0.643 1.00 10.00 H new ATOM 0 HB2 GLN A 11 8.995 6.871 1.306 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.355 7.626 2.112 1.00 10.00 H new ATOM 0 HG2 GLN A 11 10.081 8.509 -0.188 1.00 10.00 H new ATOM 0 HG3 GLN A 11 11.625 7.700 -0.006 1.00 10.00 H new ATOM 0 HE21 GLN A 11 12.162 6.149 -1.492 1.00 10.00 H new ATOM 0 HE22 GLN A 11 11.013 5.315 -2.544 1.00 10.00 H new ATOM 185 N ARG A 12 12.439 6.002 3.241 1.00 10.00 N ATOM 186 CA ARG A 12 13.764 5.925 3.843 1.00 10.00 C ATOM 187 C ARG A 12 14.368 4.534 3.624 1.00 10.00 C ATOM 188 O ARG A 12 15.483 4.417 3.116 1.00 10.00 O ATOM 189 CB ARG A 12 13.654 6.260 5.337 1.00 10.00 C ATOM 190 CG ARG A 12 14.999 6.226 6.078 1.00 10.00 C ATOM 191 CD ARG A 12 14.765 6.333 7.589 1.00 10.00 C ATOM 192 NE ARG A 12 14.047 5.152 8.092 1.00 10.00 N ATOM 193 CZ ARG A 12 13.358 5.088 9.241 1.00 10.00 C ATOM 194 NH1 ARG A 12 13.358 6.116 10.096 1.00 10.00 N ATOM 195 NH2 ARG A 12 12.658 3.986 9.526 1.00 10.00 N ATOM 0 H ARG A 12 11.734 6.396 3.864 1.00 10.00 H new ATOM 0 HA ARG A 12 14.429 6.647 3.370 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.214 7.251 5.447 1.00 10.00 H new ATOM 0 HB3 ARG A 12 12.971 5.554 5.809 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.528 5.301 5.848 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.631 7.047 5.740 1.00 10.00 H new ATOM 0 HD2 ARG A 12 15.721 6.429 8.104 1.00 10.00 H new ATOM 0 HD3 ARG A 12 14.192 7.234 7.810 1.00 10.00 H new ATOM 0 HE ARG A 12 14.075 4.309 7.518 1.00 10.00 H new ATOM 0 HH11 ARG A 12 13.886 6.961 9.878 1.00 10.00 H new ATOM 0 HH12 ARG A 12 12.830 6.055 10.967 1.00 10.00 H new ATOM 0 HH21 ARG A 12 12.651 3.203 8.872 1.00 10.00 H new ATOM 0 HH22 ARG A 12 12.131 3.928 10.397 1.00 10.00 H new ATOM 209 N MET A 13 13.638 3.481 4.003 1.00 10.00 N ATOM 210 CA MET A 13 14.082 2.107 3.822 1.00 10.00 C ATOM 211 C MET A 13 14.451 1.856 2.355 1.00 10.00 C ATOM 212 O MET A 13 15.549 1.374 2.081 1.00 10.00 O ATOM 213 CB MET A 13 13.027 1.141 4.386 1.00 10.00 C ATOM 214 CG MET A 13 13.455 -0.330 4.345 1.00 10.00 C ATOM 215 SD MET A 13 13.200 -1.174 2.763 1.00 10.00 S ATOM 216 CE MET A 13 13.794 -2.823 3.196 1.00 10.00 C ATOM 0 H MET A 13 12.722 3.564 4.444 1.00 10.00 H new ATOM 0 HA MET A 13 14.995 1.922 4.388 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.808 1.418 5.417 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.102 1.257 3.821 1.00 10.00 H new ATOM 0 HG2 MET A 13 14.513 -0.390 4.602 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.908 -0.871 5.117 1.00 10.00 H new ATOM 0 HE1 MET A 13 13.709 -3.479 2.330 1.00 10.00 H new ATOM 0 HE2 MET A 13 14.838 -2.764 3.505 1.00 10.00 H new ATOM 0 HE3 MET A 13 13.195 -3.222 4.014 1.00 10.00 H new ATOM 226 N GLN A 14 13.583 2.230 1.407 1.00 10.00 N ATOM 227 CA GLN A 14 13.918 2.136 -0.011 1.00 10.00 C ATOM 228 C GLN A 14 15.250 2.838 -0.298 1.00 10.00 C ATOM 229 O GLN A 14 16.118 2.251 -0.940 1.00 10.00 O ATOM 230 CB GLN A 14 12.829 2.714 -0.922 1.00 10.00 C ATOM 231 CG GLN A 14 11.478 1.997 -0.864 1.00 10.00 C ATOM 232 CD GLN A 14 10.468 2.675 -1.791 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.837 3.396 -2.718 1.00 10.00 O ATOM 234 NE2 GLN A 14 9.178 2.465 -1.548 1.00 10.00 N ATOM 0 H GLN A 14 12.651 2.597 1.598 1.00 10.00 H new ATOM 0 HA GLN A 14 14.002 1.073 -0.235 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.677 3.761 -0.660 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.189 2.692 -1.950 1.00 10.00 H new ATOM 0 HG2 GLN A 14 11.601 0.953 -1.153 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.101 2.002 0.159 1.00 10.00 H new ATOM 0 HE21 GLN A 14 8.896 1.863 -0.774 1.00 10.00 H new ATOM 0 HE22 GLN A 14 8.470 2.905 -2.136 1.00 10.00 H new ATOM 243 N GLU A 15 15.433 4.080 0.173 1.00 10.00 N ATOM 244 CA GLU A 15 16.695 4.783 -0.034 1.00 10.00 C ATOM 245 C GLU A 15 17.873 3.956 0.481 1.00 10.00 C ATOM 246 O GLU A 15 18.865 3.806 -0.231 1.00 10.00 O ATOM 247 CB GLU A 15 16.713 6.190 0.589 1.00 10.00 C ATOM 248 CG GLU A 15 15.533 7.100 0.215 1.00 10.00 C ATOM 249 CD GLU A 15 15.059 6.921 -1.223 1.00 10.00 C ATOM 250 OE1 GLU A 15 15.903 7.093 -2.130 1.00 10.00 O ATOM 251 OE2 GLU A 15 13.864 6.592 -1.393 1.00 10.00 O ATOM 0 H GLU A 15 14.731 4.607 0.692 1.00 10.00 H new ATOM 0 HA GLU A 15 16.796 4.915 -1.111 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.738 6.087 1.674 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.638 6.686 0.294 1.00 10.00 H new ATOM 0 HG2 GLU A 15 14.702 6.900 0.891 1.00 10.00 H new ATOM 0 HG3 GLU A 15 15.824 8.139 0.367 1.00 10.00 H new ATOM 258 N LYS A 16 17.779 3.417 1.701 1.00 10.00 N ATOM 259 CA LYS A 16 18.829 2.564 2.247 1.00 10.00 C ATOM 260 C LYS A 16 19.102 1.378 1.313 1.00 10.00 C ATOM 261 O LYS A 16 20.260 1.088 1.001 1.00 10.00 O ATOM 262 CB LYS A 16 18.480 2.087 3.665 1.00 10.00 C ATOM 263 CG LYS A 16 18.308 3.220 4.688 1.00 10.00 C ATOM 264 CD LYS A 16 19.611 3.988 4.950 1.00 10.00 C ATOM 265 CE LYS A 16 19.410 4.992 6.089 1.00 10.00 C ATOM 266 NZ LYS A 16 20.643 5.754 6.355 1.00 10.00 N ATOM 0 H LYS A 16 16.985 3.559 2.326 1.00 10.00 H new ATOM 0 HA LYS A 16 19.741 3.156 2.318 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.558 1.507 3.624 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.264 1.415 4.013 1.00 10.00 H new ATOM 0 HG2 LYS A 16 17.548 3.914 4.330 1.00 10.00 H new ATOM 0 HG3 LYS A 16 17.942 2.803 5.626 1.00 10.00 H new ATOM 0 HD2 LYS A 16 20.408 3.290 5.206 1.00 10.00 H new ATOM 0 HD3 LYS A 16 19.923 4.510 4.045 1.00 10.00 H new ATOM 0 HE2 LYS A 16 18.603 5.679 5.833 1.00 10.00 H new ATOM 0 HE3 LYS A 16 19.104 4.464 6.992 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 20.475 6.426 7.131 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 21.405 5.099 6.622 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 20.920 6.276 5.499 1.00 10.00 H new ATOM 280 N GLU A 17 18.046 0.696 0.856 1.00 10.00 N ATOM 281 CA GLU A 17 18.182 -0.415 -0.077 1.00 10.00 C ATOM 282 C GLU A 17 18.912 0.021 -1.350 1.00 10.00 C ATOM 283 O GLU A 17 19.859 -0.643 -1.763 1.00 10.00 O ATOM 284 CB GLU A 17 16.825 -1.058 -0.390 1.00 10.00 C ATOM 285 CG GLU A 17 16.188 -1.719 0.840 1.00 10.00 C ATOM 286 CD GLU A 17 17.060 -2.821 1.434 1.00 10.00 C ATOM 287 OE1 GLU A 17 17.069 -3.920 0.841 1.00 10.00 O ATOM 288 OE2 GLU A 17 17.712 -2.539 2.463 1.00 10.00 O ATOM 0 H GLU A 17 17.083 0.900 1.123 1.00 10.00 H new ATOM 0 HA GLU A 17 18.792 -1.179 0.404 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.148 -0.298 -0.781 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.953 -1.805 -1.174 1.00 10.00 H new ATOM 0 HG2 GLU A 17 16.001 -0.960 1.600 1.00 10.00 H new ATOM 0 HG3 GLU A 17 15.220 -2.137 0.563 1.00 10.00 H new ATOM 295 N ARG A 18 18.505 1.134 -1.967 1.00 10.00 N ATOM 296 CA ARG A 18 19.194 1.641 -3.150 1.00 10.00 C ATOM 297 C ARG A 18 20.661 1.944 -2.834 1.00 10.00 C ATOM 298 O ARG A 18 21.546 1.584 -3.609 1.00 10.00 O ATOM 299 CB ARG A 18 18.491 2.879 -3.723 1.00 10.00 C ATOM 300 CG ARG A 18 17.081 2.551 -4.225 1.00 10.00 C ATOM 301 CD ARG A 18 16.504 3.709 -5.048 1.00 10.00 C ATOM 302 NE ARG A 18 15.062 3.519 -5.267 1.00 10.00 N ATOM 303 CZ ARG A 18 14.100 3.858 -4.395 1.00 10.00 C ATOM 304 NH1 ARG A 18 14.408 4.521 -3.275 1.00 10.00 N ATOM 305 NH2 ARG A 18 12.832 3.519 -4.647 1.00 10.00 N ATOM 0 H ARG A 18 17.708 1.695 -1.667 1.00 10.00 H new ATOM 0 HA ARG A 18 19.161 0.862 -3.912 1.00 10.00 H new ATOM 0 HB2 ARG A 18 18.433 3.652 -2.956 1.00 10.00 H new ATOM 0 HB3 ARG A 18 19.083 3.287 -4.542 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.110 1.647 -4.834 1.00 10.00 H new ATOM 0 HG3 ARG A 18 16.429 2.344 -3.377 1.00 10.00 H new ATOM 0 HD2 ARG A 18 16.678 4.652 -4.530 1.00 10.00 H new ATOM 0 HD3 ARG A 18 17.018 3.772 -6.007 1.00 10.00 H new ATOM 0 HE ARG A 18 14.771 3.097 -6.149 1.00 10.00 H new ATOM 0 HH11 ARG A 18 15.378 4.771 -3.081 1.00 10.00 H new ATOM 0 HH12 ARG A 18 13.673 4.777 -2.615 1.00 10.00 H new ATOM 0 HH21 ARG A 18 12.601 3.006 -5.498 1.00 10.00 H new ATOM 0 HH22 ARG A 18 12.096 3.773 -3.989 1.00 10.00 H new ATOM 319 N ASN A 19 20.923 2.598 -1.699 1.00 10.00 N ATOM 320 CA ASN A 19 22.273 2.982 -1.299 1.00 10.00 C ATOM 321 C ASN A 19 23.186 1.763 -1.221 1.00 10.00 C ATOM 322 O ASN A 19 24.277 1.790 -1.781 1.00 10.00 O ATOM 323 CB ASN A 19 22.279 3.758 0.028 1.00 10.00 C ATOM 324 CG ASN A 19 22.101 5.258 -0.180 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.050 6.025 -0.053 1.00 10.00 O ATOM 326 ND2 ASN A 19 20.890 5.701 -0.499 1.00 10.00 N ATOM 0 H ASN A 19 20.202 2.875 -1.033 1.00 10.00 H new ATOM 0 HA ASN A 19 22.660 3.651 -2.067 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.480 3.385 0.669 1.00 10.00 H new ATOM 0 HB3 ASN A 19 23.218 3.574 0.550 1.00 10.00 H new ATOM 0 HD21 ASN A 19 20.734 6.698 -0.644 1.00 10.00 H new ATOM 0 HD22 ASN A 19 20.116 5.044 -0.599 1.00 10.00 H new ATOM 333 N LYS A 20 22.765 0.694 -0.534 1.00 10.00 N ATOM 334 CA LYS A 20 23.581 -0.518 -0.487 1.00 10.00 C ATOM 335 C LYS A 20 23.603 -1.225 -1.850 1.00 10.00 C ATOM 336 O LYS A 20 24.643 -1.725 -2.277 1.00 10.00 O ATOM 337 CB LYS A 20 23.160 -1.439 0.671 1.00 10.00 C ATOM 338 CG LYS A 20 21.761 -2.049 0.517 1.00 10.00 C ATOM 339 CD LYS A 20 21.379 -2.972 1.685 1.00 10.00 C ATOM 340 CE LYS A 20 21.257 -2.256 3.036 1.00 10.00 C ATOM 341 NZ LYS A 20 20.250 -1.182 3.002 1.00 10.00 N ATOM 0 H LYS A 20 21.887 0.645 -0.017 1.00 10.00 H new ATOM 0 HA LYS A 20 24.611 -0.228 -0.277 1.00 10.00 H new ATOM 0 HB2 LYS A 20 23.887 -2.246 0.761 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.196 -0.873 1.602 1.00 10.00 H new ATOM 0 HG2 LYS A 20 21.027 -1.247 0.439 1.00 10.00 H new ATOM 0 HG3 LYS A 20 21.717 -2.613 -0.415 1.00 10.00 H new ATOM 0 HD2 LYS A 20 20.430 -3.456 1.456 1.00 10.00 H new ATOM 0 HD3 LYS A 20 22.127 -3.761 1.770 1.00 10.00 H new ATOM 0 HE2 LYS A 20 20.990 -2.979 3.807 1.00 10.00 H new ATOM 0 HE3 LYS A 20 22.224 -1.837 3.313 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 20.151 -0.769 3.951 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 20.551 -0.445 2.333 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 19.336 -1.573 2.697 1.00 10.00 H new ATOM 355 N GLY A 21 22.451 -1.271 -2.525 1.00 10.00 N ATOM 356 CA GLY A 21 22.252 -1.985 -3.776 1.00 10.00 C ATOM 357 C GLY A 21 23.158 -1.468 -4.891 1.00 10.00 C ATOM 358 O GLY A 21 23.721 -2.264 -5.639 1.00 10.00 O ATOM 0 H GLY A 21 21.609 -0.796 -2.200 1.00 10.00 H new ATOM 0 HA2 GLY A 21 22.442 -3.047 -3.620 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.211 -1.890 -4.084 1.00 10.00 H new