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 Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.98 K(o=0.98,f=-0.13) USER MOD Single : A 13 MET CE :methyl 172:sc= 0 (180deg=-0.0992) USER MOD Single : A 14 GLN : amide:sc= 1.04 K(o=1,f=-4.7!) USER MOD Single : A 16 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0277) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0.191 (180deg=0.138) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 1.559 3.236 5.359 1.00 10.00 N ATOM 54 CA ILE A 4 1.589 1.792 5.557 1.00 10.00 C ATOM 55 C ILE A 4 2.575 1.332 6.624 1.00 10.00 C ATOM 56 O ILE A 4 2.203 0.670 7.591 1.00 10.00 O ATOM 57 CB ILE A 4 1.809 1.057 4.221 1.00 10.00 C ATOM 58 CG1 ILE A 4 3.117 1.343 3.447 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.593 1.224 3.299 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.413 2.806 3.084 1.00 10.00 C ATOM 0 HA ILE A 4 0.606 1.522 5.944 1.00 10.00 H new ATOM 0 HB ILE A 4 1.929 0.020 4.536 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.950 0.967 4.041 1.00 10.00 H new ATOM 0 HG13 ILE A 4 3.097 0.763 2.524 1.00 10.00 H new ATOM 0 HG21 ILE A 4 0.772 0.697 2.362 1.00 10.00 H new ATOM 0 HG22 ILE A 4 -0.291 0.811 3.785 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.434 2.283 3.095 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.359 2.863 2.545 1.00 10.00 H new ATOM 0 HD12 ILE A 4 2.612 3.194 2.454 1.00 10.00 H new ATOM 0 HD13 ILE A 4 3.479 3.401 3.995 1.00 10.00 H new ATOM 72 N PHE A 5 3.829 1.718 6.434 1.00 10.00 N ATOM 73 CA PHE A 5 4.895 1.553 7.411 1.00 10.00 C ATOM 74 C PHE A 5 5.488 2.932 7.667 1.00 10.00 C ATOM 75 O PHE A 5 6.676 3.045 7.943 1.00 10.00 O ATOM 76 CB PHE A 5 5.968 0.595 6.867 1.00 10.00 C ATOM 77 CG PHE A 5 5.452 -0.697 6.257 1.00 10.00 C ATOM 78 CD1 PHE A 5 4.492 -1.472 6.936 1.00 10.00 C ATOM 79 CD2 PHE A 5 5.929 -1.124 5.003 1.00 10.00 C ATOM 80 CE1 PHE A 5 3.980 -2.638 6.344 1.00 10.00 C ATOM 81 CE2 PHE A 5 5.416 -2.292 4.412 1.00 10.00 C ATOM 82 CZ PHE A 5 4.437 -3.046 5.081 1.00 10.00 C ATOM 0 H PHE A 5 4.141 2.167 5.573 1.00 10.00 H new ATOM 0 HA PHE A 5 4.512 1.125 8.337 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.551 1.123 6.113 1.00 10.00 H new ATOM 0 HB3 PHE A 5 6.650 0.344 7.679 1.00 10.00 H new ATOM 0 HD1 PHE A 5 4.149 -1.169 7.914 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.691 -0.553 4.494 1.00 10.00 H new ATOM 0 HE1 PHE A 5 3.233 -3.222 6.861 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.774 -2.610 3.444 1.00 10.00 H new ATOM 0 HZ PHE A 5 4.036 -3.939 4.624 1.00 10.00 H new ATOM 92 N THR A 6 4.654 3.971 7.532 1.00 10.00 N ATOM 93 CA THR A 6 5.084 5.363 7.470 1.00 10.00 C ATOM 94 C THR A 6 5.909 5.551 6.192 1.00 10.00 C ATOM 95 O THR A 6 7.084 5.190 6.136 1.00 10.00 O ATOM 96 CB THR A 6 5.821 5.799 8.747 1.00 10.00 C ATOM 97 OG1 THR A 6 5.016 5.489 9.864 1.00 10.00 O ATOM 98 CG2 THR A 6 6.076 7.309 8.754 1.00 10.00 C ATOM 0 H THR A 6 3.643 3.859 7.462 1.00 10.00 H new ATOM 0 HA THR A 6 4.216 6.021 7.423 1.00 10.00 H new ATOM 0 HB THR A 6 6.777 5.276 8.784 1.00 10.00 H new ATOM 0 HG1 THR A 6 5.477 5.761 10.685 1.00 10.00 H new ATOM 0 HG21 THR A 6 6.598 7.586 9.670 1.00 10.00 H new ATOM 0 HG22 THR A 6 6.686 7.579 7.892 1.00 10.00 H new ATOM 0 HG23 THR A 6 5.125 7.839 8.705 1.00 10.00 H new ATOM 106 N TYR A 7 5.285 6.090 5.139 1.00 10.00 N ATOM 107 CA TYR A 7 5.884 6.139 3.809 1.00 10.00 C ATOM 108 C TYR A 7 7.306 6.698 3.815 1.00 10.00 C ATOM 109 O TYR A 7 8.173 6.172 3.129 1.00 10.00 O ATOM 110 CB TYR A 7 4.988 6.910 2.837 1.00 10.00 C ATOM 111 CG TYR A 7 5.600 7.029 1.455 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.718 5.881 0.648 1.00 10.00 C ATOM 113 CD2 TYR A 7 6.273 8.210 1.087 1.00 10.00 C ATOM 114 CE1 TYR A 7 6.517 5.908 -0.508 1.00 10.00 C ATOM 115 CE2 TYR A 7 7.071 8.236 -0.069 1.00 10.00 C ATOM 116 CZ TYR A 7 7.203 7.083 -0.860 1.00 10.00 C ATOM 117 OH TYR A 7 8.019 7.105 -1.952 1.00 10.00 O ATOM 0 H TYR A 7 4.353 6.502 5.189 1.00 10.00 H new ATOM 0 HA TYR A 7 5.964 5.108 3.464 1.00 10.00 H new ATOM 0 HB2 TYR A 7 4.023 6.409 2.762 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.799 7.907 3.235 1.00 10.00 H new ATOM 0 HD1 TYR A 7 5.193 4.977 0.918 1.00 10.00 H new ATOM 0 HD2 TYR A 7 6.176 9.098 1.695 1.00 10.00 H new ATOM 0 HE1 TYR A 7 6.604 5.026 -1.125 1.00 10.00 H new ATOM 0 HE2 TYR A 7 7.584 9.144 -0.350 1.00 10.00 H new ATOM 0 HH TYR A 7 8.412 7.997 -2.049 1.00 10.00 H new ATOM 127 N GLY A 8 7.557 7.743 4.603 1.00 10.00 N ATOM 128 CA GLY A 8 8.893 8.301 4.763 1.00 10.00 C ATOM 129 C GLY A 8 9.906 7.235 5.198 1.00 10.00 C ATOM 130 O GLY A 8 11.006 7.152 4.654 1.00 10.00 O ATOM 0 H GLY A 8 6.839 8.223 5.146 1.00 10.00 H new ATOM 0 HA2 GLY A 8 9.216 8.747 3.822 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.867 9.101 5.503 1.00 10.00 H new ATOM 134 N GLU A 9 9.533 6.405 6.177 1.00 10.00 N ATOM 135 CA GLU A 9 10.395 5.345 6.676 1.00 10.00 C ATOM 136 C GLU A 9 10.596 4.307 5.576 1.00 10.00 C ATOM 137 O GLU A 9 11.720 3.875 5.344 1.00 10.00 O ATOM 138 CB GLU A 9 9.797 4.734 7.954 1.00 10.00 C ATOM 139 CG GLU A 9 10.716 3.696 8.618 1.00 10.00 C ATOM 140 CD GLU A 9 12.026 4.302 9.115 1.00 10.00 C ATOM 141 OE1 GLU A 9 11.947 5.157 10.026 1.00 10.00 O ATOM 142 OE2 GLU A 9 13.082 3.915 8.571 1.00 10.00 O ATOM 0 H GLU A 9 8.626 6.454 6.641 1.00 10.00 H new ATOM 0 HA GLU A 9 11.372 5.746 6.944 1.00 10.00 H new ATOM 0 HB2 GLU A 9 9.587 5.532 8.666 1.00 10.00 H new ATOM 0 HB3 GLU A 9 8.844 4.264 7.712 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.192 3.236 9.456 1.00 10.00 H new ATOM 0 HG3 GLU A 9 10.935 2.902 7.905 1.00 10.00 H new ATOM 149 N LEU A 10 9.521 3.923 4.880 1.00 10.00 N ATOM 150 CA LEU A 10 9.620 3.001 3.750 1.00 10.00 C ATOM 151 C LEU A 10 10.618 3.545 2.720 1.00 10.00 C ATOM 152 O LEU A 10 11.555 2.857 2.322 1.00 10.00 O ATOM 153 CB LEU A 10 8.224 2.760 3.151 1.00 10.00 C ATOM 154 CG LEU A 10 8.108 1.485 2.292 1.00 10.00 C ATOM 155 CD1 LEU A 10 6.633 1.262 1.943 1.00 10.00 C ATOM 156 CD2 LEU A 10 8.903 1.545 0.982 1.00 10.00 C ATOM 0 H LEU A 10 8.572 4.238 5.082 1.00 10.00 H new ATOM 0 HA LEU A 10 9.998 2.035 4.085 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.499 2.703 3.963 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.951 3.620 2.540 1.00 10.00 H new ATOM 0 HG LEU A 10 8.525 0.671 2.885 1.00 10.00 H new ATOM 0 HD11 LEU A 10 6.535 0.363 1.335 1.00 10.00 H new ATOM 0 HD12 LEU A 10 6.056 1.145 2.860 1.00 10.00 H new ATOM 0 HD13 LEU A 10 6.257 2.120 1.385 1.00 10.00 H new ATOM 0 HD21 LEU A 10 8.771 0.612 0.434 1.00 10.00 H new ATOM 0 HD22 LEU A 10 8.543 2.376 0.376 1.00 10.00 H new ATOM 0 HD23 LEU A 10 9.960 1.689 1.204 1.00 10.00 H new ATOM 168 N GLN A 11 10.437 4.799 2.305 1.00 10.00 N ATOM 169 CA GLN A 11 11.299 5.472 1.347 1.00 10.00 C ATOM 170 C GLN A 11 12.746 5.442 1.831 1.00 10.00 C ATOM 171 O GLN A 11 13.644 5.138 1.048 1.00 10.00 O ATOM 172 CB GLN A 11 10.774 6.897 1.105 1.00 10.00 C ATOM 173 CG GLN A 11 11.445 7.626 -0.071 1.00 10.00 C ATOM 174 CD GLN A 11 12.675 8.441 0.331 1.00 10.00 C ATOM 175 OE1 GLN A 11 12.569 9.633 0.597 1.00 10.00 O ATOM 176 NE2 GLN A 11 13.849 7.821 0.361 1.00 10.00 N ATOM 0 H GLN A 11 9.669 5.383 2.636 1.00 10.00 H new ATOM 0 HA GLN A 11 11.283 4.952 0.389 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.700 6.850 0.924 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.919 7.484 2.012 1.00 10.00 H new ATOM 0 HG2 GLN A 11 11.736 6.893 -0.823 1.00 10.00 H new ATOM 0 HG3 GLN A 11 10.717 8.290 -0.538 1.00 10.00 H new ATOM 0 HE21 GLN A 11 13.907 6.828 0.135 1.00 10.00 H new ATOM 0 HE22 GLN A 11 14.692 8.338 0.610 1.00 10.00 H new ATOM 185 N ARG A 12 12.990 5.764 3.101 1.00 10.00 N ATOM 186 CA ARG A 12 14.332 5.732 3.665 1.00 10.00 C ATOM 187 C ARG A 12 14.907 4.314 3.669 1.00 10.00 C ATOM 188 O ARG A 12 16.062 4.122 3.296 1.00 10.00 O ATOM 189 CB ARG A 12 14.317 6.355 5.061 1.00 10.00 C ATOM 190 CG ARG A 12 14.263 7.882 4.924 1.00 10.00 C ATOM 191 CD ARG A 12 13.804 8.543 6.227 1.00 10.00 C ATOM 192 NE ARG A 12 14.521 7.988 7.386 1.00 10.00 N ATOM 193 CZ ARG A 12 13.954 7.379 8.439 1.00 10.00 C ATOM 194 NH1 ARG A 12 12.642 7.467 8.673 1.00 10.00 N ATOM 195 NH2 ARG A 12 14.714 6.655 9.266 1.00 10.00 N ATOM 0 H ARG A 12 12.267 6.052 3.760 1.00 10.00 H new ATOM 0 HA ARG A 12 14.995 6.325 3.035 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.455 5.997 5.624 1.00 10.00 H new ATOM 0 HB3 ARG A 12 15.207 6.058 5.616 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.248 8.259 4.650 1.00 10.00 H new ATOM 0 HG3 ARG A 12 13.582 8.153 4.117 1.00 10.00 H new ATOM 0 HD2 ARG A 12 13.974 9.618 6.172 1.00 10.00 H new ATOM 0 HD3 ARG A 12 12.732 8.396 6.355 1.00 10.00 H new ATOM 0 HE ARG A 12 15.537 8.074 7.389 1.00 10.00 H new ATOM 0 HH11 ARG A 12 12.047 8.006 8.044 1.00 10.00 H new ATOM 0 HH12 ARG A 12 12.235 6.995 9.480 1.00 10.00 H new ATOM 0 HH21 ARG A 12 15.716 6.569 9.094 1.00 10.00 H new ATOM 0 HH22 ARG A 12 14.292 6.188 10.069 1.00 10.00 H new ATOM 209 N MET A 13 14.119 3.311 4.060 1.00 10.00 N ATOM 210 CA MET A 13 14.535 1.917 4.002 1.00 10.00 C ATOM 211 C MET A 13 14.942 1.562 2.569 1.00 10.00 C ATOM 212 O MET A 13 16.004 0.981 2.347 1.00 10.00 O ATOM 213 CB MET A 13 13.404 1.021 4.525 1.00 10.00 C ATOM 214 CG MET A 13 13.815 -0.455 4.586 1.00 10.00 C ATOM 215 SD MET A 13 12.591 -1.578 5.315 1.00 10.00 S ATOM 216 CE MET A 13 11.226 -1.413 4.143 1.00 10.00 C ATOM 0 H MET A 13 13.176 3.447 4.425 1.00 10.00 H new ATOM 0 HA MET A 13 15.404 1.754 4.639 1.00 10.00 H new ATOM 0 HB2 MET A 13 13.108 1.355 5.519 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.531 1.127 3.881 1.00 10.00 H new ATOM 0 HG2 MET A 13 14.036 -0.794 3.574 1.00 10.00 H new ATOM 0 HG3 MET A 13 14.740 -0.533 5.158 1.00 10.00 H new ATOM 0 HE1 MET A 13 10.455 -2.148 4.376 1.00 10.00 H new ATOM 0 HE2 MET A 13 10.805 -0.410 4.214 1.00 10.00 H new ATOM 0 HE3 MET A 13 11.593 -1.581 3.131 1.00 10.00 H new ATOM 226 N GLN A 14 14.113 1.937 1.591 1.00 10.00 N ATOM 227 CA GLN A 14 14.426 1.747 0.185 1.00 10.00 C ATOM 228 C GLN A 14 15.734 2.463 -0.165 1.00 10.00 C ATOM 229 O GLN A 14 16.588 1.885 -0.833 1.00 10.00 O ATOM 230 CB GLN A 14 13.255 2.226 -0.681 1.00 10.00 C ATOM 231 CG GLN A 14 13.425 1.777 -2.138 1.00 10.00 C ATOM 232 CD GLN A 14 12.354 2.377 -3.040 1.00 10.00 C ATOM 233 OE1 GLN A 14 12.666 3.080 -3.997 1.00 10.00 O ATOM 234 NE2 GLN A 14 11.083 2.111 -2.750 1.00 10.00 N ATOM 0 H GLN A 14 13.209 2.379 1.758 1.00 10.00 H new ATOM 0 HA GLN A 14 14.572 0.686 -0.018 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.320 1.833 -0.283 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.188 3.313 -0.638 1.00 10.00 H new ATOM 0 HG2 GLN A 14 14.411 2.072 -2.497 1.00 10.00 H new ATOM 0 HG3 GLN A 14 13.379 0.689 -2.192 1.00 10.00 H new ATOM 0 HE21 GLN A 14 10.855 1.523 -1.948 1.00 10.00 H new ATOM 0 HE22 GLN A 14 10.337 2.495 -3.330 1.00 10.00 H new ATOM 243 N GLU A 15 15.899 3.709 0.289 1.00 10.00 N ATOM 244 CA GLU A 15 17.097 4.501 0.051 1.00 10.00 C ATOM 245 C GLU A 15 18.333 3.739 0.534 1.00 10.00 C ATOM 246 O GLU A 15 19.288 3.558 -0.217 1.00 10.00 O ATOM 247 CB GLU A 15 16.952 5.866 0.735 1.00 10.00 C ATOM 248 CG GLU A 15 17.900 6.929 0.170 1.00 10.00 C ATOM 249 CD GLU A 15 17.653 8.283 0.832 1.00 10.00 C ATOM 250 OE1 GLU A 15 16.478 8.716 0.817 1.00 10.00 O ATOM 251 OE2 GLU A 15 18.636 8.852 1.352 1.00 10.00 O ATOM 0 H GLU A 15 15.192 4.197 0.839 1.00 10.00 H new ATOM 0 HA GLU A 15 17.224 4.677 -1.017 1.00 10.00 H new ATOM 0 HB2 GLU A 15 15.924 6.212 0.627 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.140 5.752 1.803 1.00 10.00 H new ATOM 0 HG2 GLU A 15 18.934 6.623 0.331 1.00 10.00 H new ATOM 0 HG3 GLU A 15 17.757 7.014 -0.907 1.00 10.00 H new ATOM 258 N LYS A 16 18.301 3.268 1.783 1.00 10.00 N ATOM 259 CA LYS A 16 19.368 2.460 2.357 1.00 10.00 C ATOM 260 C LYS A 16 19.600 1.207 1.509 1.00 10.00 C ATOM 261 O LYS A 16 20.741 0.873 1.189 1.00 10.00 O ATOM 262 CB LYS A 16 19.026 2.094 3.807 1.00 10.00 C ATOM 263 CG LYS A 16 19.014 3.331 4.717 1.00 10.00 C ATOM 264 CD LYS A 16 18.530 2.943 6.120 1.00 10.00 C ATOM 265 CE LYS A 16 18.370 4.171 7.025 1.00 10.00 C ATOM 266 NZ LYS A 16 19.650 4.866 7.244 1.00 10.00 N ATOM 0 H LYS A 16 17.527 3.440 2.425 1.00 10.00 H new ATOM 0 HA LYS A 16 20.292 3.038 2.360 1.00 10.00 H new ATOM 0 HB2 LYS A 16 18.050 1.609 3.840 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.753 1.374 4.182 1.00 10.00 H new ATOM 0 HG2 LYS A 16 20.014 3.761 4.774 1.00 10.00 H new ATOM 0 HG3 LYS A 16 18.361 4.096 4.296 1.00 10.00 H new ATOM 0 HD2 LYS A 16 17.577 2.420 6.044 1.00 10.00 H new ATOM 0 HD3 LYS A 16 19.239 2.249 6.571 1.00 10.00 H new ATOM 0 HE2 LYS A 16 17.655 4.861 6.577 1.00 10.00 H new ATOM 0 HE3 LYS A 16 17.956 3.862 7.985 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 19.513 5.638 7.927 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 20.351 4.194 7.617 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 19.991 5.257 6.343 1.00 10.00 H new ATOM 280 N GLU A 17 18.522 0.500 1.157 1.00 10.00 N ATOM 281 CA GLU A 17 18.587 -0.708 0.350 1.00 10.00 C ATOM 282 C GLU A 17 19.355 -0.444 -0.949 1.00 10.00 C ATOM 283 O GLU A 17 20.360 -1.102 -1.211 1.00 10.00 O ATOM 284 CB GLU A 17 17.169 -1.246 0.102 1.00 10.00 C ATOM 285 CG GLU A 17 17.172 -2.625 -0.566 1.00 10.00 C ATOM 286 CD GLU A 17 15.747 -3.128 -0.774 1.00 10.00 C ATOM 287 OE1 GLU A 17 15.043 -2.506 -1.601 1.00 10.00 O ATOM 288 OE2 GLU A 17 15.383 -4.112 -0.095 1.00 10.00 O ATOM 0 H GLU A 17 17.574 0.758 1.430 1.00 10.00 H new ATOM 0 HA GLU A 17 19.138 -1.480 0.887 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.636 -1.307 1.051 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.622 -0.543 -0.526 1.00 10.00 H new ATOM 0 HG2 GLU A 17 17.686 -2.568 -1.525 1.00 10.00 H new ATOM 0 HG3 GLU A 17 17.726 -3.332 0.051 1.00 10.00 H new ATOM 295 N ARG A 18 18.903 0.519 -1.758 1.00 10.00 N ATOM 296 CA ARG A 18 19.567 0.814 -3.023 1.00 10.00 C ATOM 297 C ARG A 18 20.978 1.361 -2.795 1.00 10.00 C ATOM 298 O ARG A 18 21.886 1.036 -3.552 1.00 10.00 O ATOM 299 CB ARG A 18 18.713 1.711 -3.932 1.00 10.00 C ATOM 300 CG ARG A 18 18.499 3.136 -3.406 1.00 10.00 C ATOM 301 CD ARG A 18 17.697 4.011 -4.376 1.00 10.00 C ATOM 302 NE ARG A 18 16.337 3.497 -4.612 1.00 10.00 N ATOM 303 CZ ARG A 18 15.939 2.771 -5.669 1.00 10.00 C ATOM 304 NH1 ARG A 18 16.823 2.326 -6.569 1.00 10.00 N ATOM 305 NH2 ARG A 18 14.642 2.488 -5.823 1.00 10.00 N ATOM 0 H ARG A 18 18.088 1.100 -1.559 1.00 10.00 H new ATOM 0 HA ARG A 18 19.680 -0.126 -3.563 1.00 10.00 H new ATOM 0 HB2 ARG A 18 19.186 1.767 -4.912 1.00 10.00 H new ATOM 0 HB3 ARG A 18 17.740 1.240 -4.074 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.979 3.091 -2.449 1.00 10.00 H new ATOM 0 HG3 ARG A 18 19.468 3.600 -3.221 1.00 10.00 H new ATOM 0 HD2 ARG A 18 17.634 5.024 -3.978 1.00 10.00 H new ATOM 0 HD3 ARG A 18 18.227 4.074 -5.326 1.00 10.00 H new ATOM 0 HE ARG A 18 15.632 3.713 -3.907 1.00 10.00 H new ATOM 0 HH11 ARG A 18 17.815 2.537 -6.457 1.00 10.00 H new ATOM 0 HH12 ARG A 18 16.505 1.776 -7.367 1.00 10.00 H new ATOM 0 HH21 ARG A 18 13.962 2.823 -5.140 1.00 10.00 H new ATOM 0 HH22 ARG A 18 14.332 1.937 -6.623 1.00 10.00 H new ATOM 319 N ASN A 19 21.178 2.180 -1.756 1.00 10.00 N ATOM 320 CA ASN A 19 22.487 2.725 -1.421 1.00 10.00 C ATOM 321 C ASN A 19 23.497 1.608 -1.164 1.00 10.00 C ATOM 322 O ASN A 19 24.617 1.665 -1.669 1.00 10.00 O ATOM 323 CB ASN A 19 22.388 3.660 -0.212 1.00 10.00 C ATOM 324 CG ASN A 19 23.764 4.102 0.274 1.00 10.00 C ATOM 325 OD1 ASN A 19 24.158 3.796 1.394 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.512 4.824 -0.555 1.00 10.00 N ATOM 0 H ASN A 19 20.433 2.480 -1.127 1.00 10.00 H new ATOM 0 HA ASN A 19 22.841 3.305 -2.274 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.797 4.537 -0.477 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.862 3.154 0.597 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.438 5.137 -0.264 1.00 10.00 H new ATOM 0 HD22 ASN A 19 24.160 5.064 -1.481 1.00 10.00 H new ATOM 333 N LYS A 20 23.115 0.589 -0.391 1.00 10.00 N ATOM 334 CA LYS A 20 23.949 -0.596 -0.247 1.00 10.00 C ATOM 335 C LYS A 20 24.069 -1.310 -1.596 1.00 10.00 C ATOM 336 O LYS A 20 25.172 -1.605 -2.052 1.00 10.00 O ATOM 337 CB LYS A 20 23.381 -1.522 0.835 1.00 10.00 C ATOM 338 CG LYS A 20 23.518 -0.886 2.226 1.00 10.00 C ATOM 339 CD LYS A 20 23.149 -1.865 3.351 1.00 10.00 C ATOM 340 CE LYS A 20 21.708 -2.383 3.266 1.00 10.00 C ATOM 341 NZ LYS A 20 20.730 -1.282 3.257 1.00 10.00 N ATOM 0 H LYS A 20 22.243 0.564 0.138 1.00 10.00 H new ATOM 0 HA LYS A 20 24.949 -0.299 0.070 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.331 -1.730 0.627 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.905 -2.477 0.814 1.00 10.00 H new ATOM 0 HG2 LYS A 20 24.543 -0.543 2.367 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.876 -0.007 2.287 1.00 10.00 H new ATOM 0 HD2 LYS A 20 23.833 -2.713 3.322 1.00 10.00 H new ATOM 0 HD3 LYS A 20 23.293 -1.372 4.312 1.00 10.00 H new ATOM 0 HE2 LYS A 20 21.590 -2.981 2.363 1.00 10.00 H new ATOM 0 HE3 LYS A 20 21.508 -3.040 4.112 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 19.767 -1.673 3.284 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 20.882 -0.676 4.089 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 20.850 -0.718 2.392 1.00 10.00 H new ATOM 355 N GLY A 21 22.937 -1.579 -2.249 1.00 10.00 N ATOM 356 CA GLY A 21 22.879 -2.300 -3.512 1.00 10.00 C ATOM 357 C GLY A 21 23.299 -1.448 -4.713 1.00 10.00 C ATOM 358 O GLY A 21 22.579 -1.398 -5.708 1.00 10.00 O ATOM 0 H GLY A 21 22.020 -1.294 -1.904 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.525 -3.176 -3.453 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.863 -2.663 -3.670 1.00 10.00 H new