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 -112:sc= 1 USER MOD Set 1.2: A 11 GLN : amide:sc= -0.613 K(o=0.48,f=-2.4) USER MOD Set 1.3: A 14 GLN : amide:sc= 0.0871 X(o=0.48,f=0.12) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0113 USER MOD Single : A 13 MET CE :methyl -172:sc= 0 (180deg=-0.0657) USER MOD Single : A 16 LYS NZ :NH3+ 172:sc= 0.754 (180deg=0.637) USER MOD Single : A 19 ASN : amide:sc= -0.0285 X(o=-0.028,f=-0.12) USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0101) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 1.783 2.497 5.770 1.00 10.00 N ATOM 54 CA ILE A 4 1.941 1.132 6.275 1.00 10.00 C ATOM 55 C ILE A 4 2.714 1.067 7.591 1.00 10.00 C ATOM 56 O ILE A 4 2.253 0.487 8.571 1.00 10.00 O ATOM 57 CB ILE A 4 2.537 0.180 5.208 1.00 10.00 C ATOM 58 CG1 ILE A 4 3.228 0.833 3.992 1.00 10.00 C ATOM 59 CG2 ILE A 4 1.424 -0.738 4.687 1.00 10.00 C ATOM 60 CD1 ILE A 4 4.412 1.752 4.316 1.00 10.00 C ATOM 0 HA ILE A 4 0.934 0.778 6.497 1.00 10.00 H new ATOM 0 HB ILE A 4 3.333 -0.347 5.735 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.576 0.043 3.327 1.00 10.00 H new ATOM 0 HG13 ILE A 4 2.485 1.409 3.441 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.832 -1.413 3.935 1.00 10.00 H new ATOM 0 HG22 ILE A 4 1.015 -1.320 5.513 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.633 -0.134 4.242 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.822 2.157 3.391 1.00 10.00 H new ATOM 0 HD12 ILE A 4 4.074 2.570 4.952 1.00 10.00 H new ATOM 0 HD13 ILE A 4 5.182 1.183 4.836 1.00 10.00 H new ATOM 72 N PHE A 5 3.893 1.677 7.595 1.00 10.00 N ATOM 73 CA PHE A 5 4.653 1.965 8.802 1.00 10.00 C ATOM 74 C PHE A 5 5.109 3.418 8.702 1.00 10.00 C ATOM 75 O PHE A 5 6.190 3.780 9.160 1.00 10.00 O ATOM 76 CB PHE A 5 5.797 0.958 8.994 1.00 10.00 C ATOM 77 CG PHE A 5 6.743 0.784 7.818 1.00 10.00 C ATOM 78 CD1 PHE A 5 6.497 -0.219 6.860 1.00 10.00 C ATOM 79 CD2 PHE A 5 7.941 1.519 7.763 1.00 10.00 C ATOM 80 CE1 PHE A 5 7.441 -0.477 5.851 1.00 10.00 C ATOM 81 CE2 PHE A 5 8.883 1.264 6.752 1.00 10.00 C ATOM 82 CZ PHE A 5 8.638 0.256 5.803 1.00 10.00 C ATOM 0 H PHE A 5 4.355 1.991 6.742 1.00 10.00 H new ATOM 0 HA PHE A 5 4.045 1.850 9.700 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.382 1.265 9.861 1.00 10.00 H new ATOM 0 HB3 PHE A 5 5.362 -0.013 9.230 1.00 10.00 H new ATOM 0 HD1 PHE A 5 5.582 -0.791 6.901 1.00 10.00 H new ATOM 0 HD2 PHE A 5 8.138 2.283 8.501 1.00 10.00 H new ATOM 0 HE1 PHE A 5 7.246 -1.240 5.112 1.00 10.00 H new ATOM 0 HE2 PHE A 5 9.794 1.842 6.704 1.00 10.00 H new ATOM 0 HZ PHE A 5 9.370 0.045 5.037 1.00 10.00 H new ATOM 92 N THR A 6 4.243 4.253 8.112 1.00 10.00 N ATOM 93 CA THR A 6 4.532 5.620 7.689 1.00 10.00 C ATOM 94 C THR A 6 5.267 5.561 6.347 1.00 10.00 C ATOM 95 O THR A 6 6.425 5.154 6.276 1.00 10.00 O ATOM 96 CB THR A 6 5.319 6.431 8.735 1.00 10.00 C ATOM 97 OG1 THR A 6 4.856 6.144 10.036 1.00 10.00 O ATOM 98 CG2 THR A 6 5.175 7.934 8.480 1.00 10.00 C ATOM 0 H THR A 6 3.282 3.977 7.910 1.00 10.00 H new ATOM 0 HA THR A 6 3.588 6.154 7.579 1.00 10.00 H new ATOM 0 HB THR A 6 6.368 6.148 8.649 1.00 10.00 H new ATOM 0 HG1 THR A 6 5.368 6.666 10.688 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.739 8.486 9.231 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.560 8.173 7.489 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.123 8.214 8.538 1.00 10.00 H new ATOM 106 N TYR A 7 4.588 5.955 5.267 1.00 10.00 N ATOM 107 CA TYR A 7 5.070 5.770 3.903 1.00 10.00 C ATOM 108 C TYR A 7 6.461 6.375 3.714 1.00 10.00 C ATOM 109 O TYR A 7 7.338 5.763 3.105 1.00 10.00 O ATOM 110 CB TYR A 7 4.049 6.356 2.924 1.00 10.00 C ATOM 111 CG TYR A 7 4.356 6.081 1.468 1.00 10.00 C ATOM 112 CD1 TYR A 7 4.093 4.810 0.926 1.00 10.00 C ATOM 113 CD2 TYR A 7 4.919 7.085 0.658 1.00 10.00 C ATOM 114 CE1 TYR A 7 4.449 4.524 -0.404 1.00 10.00 C ATOM 115 CE2 TYR A 7 5.273 6.799 -0.671 1.00 10.00 C ATOM 116 CZ TYR A 7 5.068 5.508 -1.192 1.00 10.00 C ATOM 117 OH TYR A 7 5.688 5.139 -2.347 1.00 10.00 O ATOM 0 H TYR A 7 3.679 6.416 5.319 1.00 10.00 H new ATOM 0 HA TYR A 7 5.173 4.704 3.700 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.064 5.952 3.159 1.00 10.00 H new ATOM 0 HB3 TYR A 7 3.995 7.434 3.075 1.00 10.00 H new ATOM 0 HD1 TYR A 7 3.617 4.053 1.532 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.079 8.075 1.058 1.00 10.00 H new ATOM 0 HE1 TYR A 7 4.246 3.548 -0.819 1.00 10.00 H new ATOM 0 HE2 TYR A 7 5.703 7.570 -1.293 1.00 10.00 H new ATOM 0 HH TYR A 7 6.656 5.260 -2.252 1.00 10.00 H new ATOM 127 N GLY A 8 6.673 7.563 4.284 1.00 10.00 N ATOM 128 CA GLY A 8 7.970 8.223 4.328 1.00 10.00 C ATOM 129 C GLY A 8 9.085 7.271 4.770 1.00 10.00 C ATOM 130 O GLY A 8 10.149 7.233 4.155 1.00 10.00 O ATOM 0 H GLY A 8 5.932 8.099 4.735 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.206 8.624 3.342 1.00 10.00 H new ATOM 0 HA3 GLY A 8 7.923 9.069 5.014 1.00 10.00 H new ATOM 134 N GLU A 9 8.840 6.470 5.811 1.00 10.00 N ATOM 135 CA GLU A 9 9.830 5.532 6.313 1.00 10.00 C ATOM 136 C GLU A 9 10.061 4.397 5.315 1.00 10.00 C ATOM 137 O GLU A 9 11.185 3.924 5.188 1.00 10.00 O ATOM 138 CB GLU A 9 9.426 5.009 7.698 1.00 10.00 C ATOM 139 CG GLU A 9 9.308 6.138 8.734 1.00 10.00 C ATOM 140 CD GLU A 9 10.612 6.908 8.928 1.00 10.00 C ATOM 141 OE1 GLU A 9 11.643 6.241 9.166 1.00 10.00 O ATOM 142 OE2 GLU A 9 10.552 8.153 8.831 1.00 10.00 O ATOM 0 H GLU A 9 7.957 6.458 6.321 1.00 10.00 H new ATOM 0 HA GLU A 9 10.779 6.056 6.427 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.473 4.486 7.623 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.163 4.281 8.039 1.00 10.00 H new ATOM 0 HG2 GLU A 9 8.527 6.831 8.421 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.996 5.716 9.689 1.00 10.00 H new ATOM 149 N LEU A 10 9.032 3.970 4.577 1.00 10.00 N ATOM 150 CA LEU A 10 9.226 3.022 3.483 1.00 10.00 C ATOM 151 C LEU A 10 10.064 3.662 2.365 1.00 10.00 C ATOM 152 O LEU A 10 10.846 2.981 1.700 1.00 10.00 O ATOM 153 CB LEU A 10 7.872 2.476 2.995 1.00 10.00 C ATOM 154 CG LEU A 10 7.969 1.544 1.771 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.796 0.282 2.044 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.567 1.127 1.317 1.00 10.00 C ATOM 0 H LEU A 10 8.066 4.264 4.717 1.00 10.00 H new ATOM 0 HA LEU A 10 9.791 2.162 3.841 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.396 1.935 3.812 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.223 3.316 2.747 1.00 10.00 H new ATOM 0 HG LEU A 10 8.476 2.111 0.990 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.828 -0.334 1.145 1.00 10.00 H new ATOM 0 HD12 LEU A 10 9.810 0.565 2.326 1.00 10.00 H new ATOM 0 HD13 LEU A 10 8.339 -0.284 2.856 1.00 10.00 H new ATOM 0 HD21 LEU A 10 6.646 0.469 0.452 1.00 10.00 H new ATOM 0 HD22 LEU A 10 6.063 0.602 2.128 1.00 10.00 H new ATOM 0 HD23 LEU A 10 5.993 2.014 1.047 1.00 10.00 H new ATOM 168 N GLN A 11 9.924 4.971 2.136 1.00 10.00 N ATOM 169 CA GLN A 11 10.735 5.647 1.128 1.00 10.00 C ATOM 170 C GLN A 11 12.186 5.713 1.604 1.00 10.00 C ATOM 171 O GLN A 11 13.103 5.391 0.854 1.00 10.00 O ATOM 172 CB GLN A 11 10.166 7.021 0.747 1.00 10.00 C ATOM 173 CG GLN A 11 8.680 7.017 0.342 1.00 10.00 C ATOM 174 CD GLN A 11 8.195 5.722 -0.317 1.00 10.00 C ATOM 175 OE1 GLN A 11 8.327 5.521 -1.521 1.00 10.00 O ATOM 176 NE2 GLN A 11 7.576 4.836 0.454 1.00 10.00 N ATOM 0 H GLN A 11 9.265 5.574 2.629 1.00 10.00 H new ATOM 0 HA GLN A 11 10.707 5.066 0.206 1.00 10.00 H new ATOM 0 HB2 GLN A 11 10.296 7.699 1.591 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.752 7.424 -0.079 1.00 10.00 H new ATOM 0 HG2 GLN A 11 8.076 7.204 1.230 1.00 10.00 H new ATOM 0 HG3 GLN A 11 8.503 7.845 -0.344 1.00 10.00 H new ATOM 0 HE21 GLN A 11 7.472 5.014 1.453 1.00 10.00 H new ATOM 0 HE22 GLN A 11 7.204 3.978 0.047 1.00 10.00 H new ATOM 185 N ARG A 12 12.391 6.079 2.869 1.00 10.00 N ATOM 186 CA ARG A 12 13.700 6.041 3.504 1.00 10.00 C ATOM 187 C ARG A 12 14.315 4.640 3.392 1.00 10.00 C ATOM 188 O ARG A 12 15.466 4.491 2.985 1.00 10.00 O ATOM 189 CB ARG A 12 13.554 6.496 4.960 1.00 10.00 C ATOM 190 CG ARG A 12 14.909 6.573 5.668 1.00 10.00 C ATOM 191 CD ARG A 12 14.732 7.117 7.088 1.00 10.00 C ATOM 192 NE ARG A 12 14.317 8.527 7.068 1.00 10.00 N ATOM 193 CZ ARG A 12 13.784 9.192 8.103 1.00 10.00 C ATOM 194 NH1 ARG A 12 13.563 8.577 9.270 1.00 10.00 N ATOM 195 NH2 ARG A 12 13.470 10.483 7.961 1.00 10.00 N ATOM 0 H ARG A 12 11.647 6.411 3.482 1.00 10.00 H new ATOM 0 HA ARG A 12 14.384 6.721 2.996 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.072 7.473 4.989 1.00 10.00 H new ATOM 0 HB3 ARG A 12 12.903 5.804 5.494 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.366 5.584 5.704 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.586 7.217 5.106 1.00 10.00 H new ATOM 0 HD2 ARG A 12 13.987 6.523 7.618 1.00 10.00 H new ATOM 0 HD3 ARG A 12 15.668 7.018 7.638 1.00 10.00 H new ATOM 0 HE ARG A 12 14.445 9.041 6.196 1.00 10.00 H new ATOM 0 HH11 ARG A 12 13.801 7.591 9.380 1.00 10.00 H new ATOM 0 HH12 ARG A 12 13.157 9.094 10.050 1.00 10.00 H new ATOM 0 HH21 ARG A 12 13.636 10.953 7.071 1.00 10.00 H new ATOM 0 HH22 ARG A 12 13.064 10.998 8.742 1.00 10.00 H new ATOM 209 N MET A 13 13.549 3.606 3.749 1.00 10.00 N ATOM 210 CA MET A 13 13.990 2.224 3.662 1.00 10.00 C ATOM 211 C MET A 13 14.457 1.917 2.241 1.00 10.00 C ATOM 212 O MET A 13 15.593 1.490 2.057 1.00 10.00 O ATOM 213 CB MET A 13 12.868 1.288 4.130 1.00 10.00 C ATOM 214 CG MET A 13 13.286 -0.188 4.103 1.00 10.00 C ATOM 215 SD MET A 13 12.033 -1.361 4.683 1.00 10.00 S ATOM 216 CE MET A 13 11.977 -0.970 6.447 1.00 10.00 C ATOM 0 H MET A 13 12.600 3.712 4.108 1.00 10.00 H new ATOM 0 HA MET A 13 14.841 2.061 4.323 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.571 1.560 5.143 1.00 10.00 H new ATOM 0 HB3 MET A 13 11.994 1.427 3.493 1.00 10.00 H new ATOM 0 HG2 MET A 13 13.561 -0.452 3.082 1.00 10.00 H new ATOM 0 HG3 MET A 13 14.181 -0.306 4.715 1.00 10.00 H new ATOM 0 HE1 MET A 13 11.357 -1.703 6.963 1.00 10.00 H new ATOM 0 HE2 MET A 13 12.986 -0.995 6.858 1.00 10.00 H new ATOM 0 HE3 MET A 13 11.554 0.025 6.586 1.00 10.00 H new ATOM 226 N GLN A 14 13.605 2.154 1.237 1.00 10.00 N ATOM 227 CA GLN A 14 13.995 1.984 -0.159 1.00 10.00 C ATOM 228 C GLN A 14 15.304 2.729 -0.451 1.00 10.00 C ATOM 229 O GLN A 14 16.232 2.141 -1.006 1.00 10.00 O ATOM 230 CB GLN A 14 12.879 2.468 -1.087 1.00 10.00 C ATOM 231 CG GLN A 14 11.695 1.493 -1.128 1.00 10.00 C ATOM 232 CD GLN A 14 10.500 2.165 -1.791 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.201 1.931 -2.956 1.00 10.00 O ATOM 234 NE2 GLN A 14 9.834 3.036 -1.044 1.00 10.00 N ATOM 0 H GLN A 14 12.642 2.464 1.370 1.00 10.00 H new ATOM 0 HA GLN A 14 14.161 0.923 -0.344 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.531 3.446 -0.754 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.276 2.597 -2.094 1.00 10.00 H new ATOM 0 HG2 GLN A 14 11.971 0.594 -1.679 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.434 1.180 -0.117 1.00 10.00 H new ATOM 0 HE21 GLN A 14 10.117 3.201 -0.078 1.00 10.00 H new ATOM 0 HE22 GLN A 14 9.039 3.541 -1.436 1.00 10.00 H new ATOM 243 N GLU A 15 15.377 4.008 -0.062 1.00 10.00 N ATOM 244 CA GLU A 15 16.537 4.858 -0.292 1.00 10.00 C ATOM 245 C GLU A 15 17.804 4.175 0.224 1.00 10.00 C ATOM 246 O GLU A 15 18.791 4.096 -0.505 1.00 10.00 O ATOM 247 CB GLU A 15 16.294 6.248 0.326 1.00 10.00 C ATOM 248 CG GLU A 15 17.366 7.290 -0.029 1.00 10.00 C ATOM 249 CD GLU A 15 18.646 7.144 0.794 1.00 10.00 C ATOM 250 OE1 GLU A 15 18.551 7.323 2.028 1.00 10.00 O ATOM 251 OE2 GLU A 15 19.698 6.869 0.178 1.00 10.00 O ATOM 0 H GLU A 15 14.618 4.482 0.428 1.00 10.00 H new ATOM 0 HA GLU A 15 16.687 5.011 -1.361 1.00 10.00 H new ATOM 0 HB2 GLU A 15 15.322 6.615 -0.004 1.00 10.00 H new ATOM 0 HB3 GLU A 15 16.245 6.148 1.410 1.00 10.00 H new ATOM 0 HG2 GLU A 15 17.611 7.203 -1.088 1.00 10.00 H new ATOM 0 HG3 GLU A 15 16.957 8.289 0.123 1.00 10.00 H new ATOM 258 N LYS A 16 17.777 3.664 1.460 1.00 10.00 N ATOM 259 CA LYS A 16 18.909 2.922 2.003 1.00 10.00 C ATOM 260 C LYS A 16 19.153 1.644 1.196 1.00 10.00 C ATOM 261 O LYS A 16 20.292 1.359 0.824 1.00 10.00 O ATOM 262 CB LYS A 16 18.712 2.600 3.494 1.00 10.00 C ATOM 263 CG LYS A 16 19.181 3.734 4.419 1.00 10.00 C ATOM 264 CD LYS A 16 18.189 4.901 4.470 1.00 10.00 C ATOM 265 CE LYS A 16 18.735 6.073 5.292 1.00 10.00 C ATOM 266 NZ LYS A 16 19.844 6.750 4.597 1.00 10.00 N ATOM 0 H LYS A 16 16.985 3.753 2.097 1.00 10.00 H new ATOM 0 HA LYS A 16 19.792 3.556 1.920 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.657 2.399 3.681 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.258 1.689 3.739 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.326 3.341 5.425 1.00 10.00 H new ATOM 0 HG3 LYS A 16 20.149 4.100 4.077 1.00 10.00 H new ATOM 0 HD2 LYS A 16 17.971 5.238 3.457 1.00 10.00 H new ATOM 0 HD3 LYS A 16 17.248 4.560 4.902 1.00 10.00 H new ATOM 0 HE2 LYS A 16 17.935 6.788 5.485 1.00 10.00 H new ATOM 0 HE3 LYS A 16 19.079 5.710 6.261 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 20.100 7.616 5.113 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 20.667 6.115 4.556 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 19.549 6.997 3.631 1.00 10.00 H new ATOM 280 N GLU A 17 18.101 0.864 0.931 1.00 10.00 N ATOM 281 CA GLU A 17 18.215 -0.413 0.235 1.00 10.00 C ATOM 282 C GLU A 17 18.928 -0.280 -1.113 1.00 10.00 C ATOM 283 O GLU A 17 19.658 -1.196 -1.493 1.00 10.00 O ATOM 284 CB GLU A 17 16.848 -1.094 0.088 1.00 10.00 C ATOM 285 CG GLU A 17 16.325 -1.648 1.422 1.00 10.00 C ATOM 286 CD GLU A 17 17.181 -2.800 1.943 1.00 10.00 C ATOM 287 OE1 GLU A 17 17.129 -3.877 1.312 1.00 10.00 O ATOM 288 OE2 GLU A 17 17.884 -2.578 2.953 1.00 10.00 O ATOM 0 H GLU A 17 17.146 1.104 1.195 1.00 10.00 H new ATOM 0 HA GLU A 17 18.840 -1.056 0.855 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.130 -0.379 -0.312 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.925 -1.906 -0.635 1.00 10.00 H new ATOM 0 HG2 GLU A 17 16.305 -0.849 2.163 1.00 10.00 H new ATOM 0 HG3 GLU A 17 15.298 -1.990 1.294 1.00 10.00 H new ATOM 295 N ARG A 18 18.776 0.853 -1.812 1.00 10.00 N ATOM 296 CA ARG A 18 19.564 1.147 -3.014 1.00 10.00 C ATOM 297 C ARG A 18 21.043 0.783 -2.836 1.00 10.00 C ATOM 298 O ARG A 18 21.679 0.287 -3.767 1.00 10.00 O ATOM 299 CB ARG A 18 19.493 2.631 -3.389 1.00 10.00 C ATOM 300 CG ARG A 18 18.078 3.127 -3.711 1.00 10.00 C ATOM 301 CD ARG A 18 18.127 4.576 -4.202 1.00 10.00 C ATOM 302 NE ARG A 18 18.764 5.452 -3.207 1.00 10.00 N ATOM 303 CZ ARG A 18 19.284 6.657 -3.480 1.00 10.00 C ATOM 304 NH1 ARG A 18 19.137 7.200 -4.694 1.00 10.00 N ATOM 305 NH2 ARG A 18 19.954 7.319 -2.533 1.00 10.00 N ATOM 0 H ARG A 18 18.110 1.584 -1.563 1.00 10.00 H new ATOM 0 HA ARG A 18 19.127 0.539 -3.806 1.00 10.00 H new ATOM 0 HB2 ARG A 18 19.896 3.222 -2.567 1.00 10.00 H new ATOM 0 HB3 ARG A 18 20.134 2.808 -4.253 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.626 2.492 -4.473 1.00 10.00 H new ATOM 0 HG3 ARG A 18 17.449 3.057 -2.824 1.00 10.00 H new ATOM 0 HD2 ARG A 18 18.678 4.626 -5.141 1.00 10.00 H new ATOM 0 HD3 ARG A 18 17.116 4.928 -4.407 1.00 10.00 H new ATOM 0 HE ARG A 18 18.813 5.120 -2.244 1.00 10.00 H new ATOM 0 HH11 ARG A 18 18.626 6.697 -5.419 1.00 10.00 H new ATOM 0 HH12 ARG A 18 19.536 8.117 -4.894 1.00 10.00 H new ATOM 0 HH21 ARG A 18 20.068 6.907 -1.607 1.00 10.00 H new ATOM 0 HH22 ARG A 18 20.351 8.236 -2.736 1.00 10.00 H new ATOM 319 N ASN A 19 21.602 1.021 -1.644 1.00 10.00 N ATOM 320 CA ASN A 19 23.009 0.772 -1.374 1.00 10.00 C ATOM 321 C ASN A 19 23.414 -0.687 -1.612 1.00 10.00 C ATOM 322 O ASN A 19 24.570 -0.949 -1.922 1.00 10.00 O ATOM 323 CB ASN A 19 23.377 1.209 0.046 1.00 10.00 C ATOM 324 CG ASN A 19 24.888 1.122 0.254 1.00 10.00 C ATOM 325 OD1 ASN A 19 25.658 1.690 -0.517 1.00 10.00 O ATOM 326 ND2 ASN A 19 25.331 0.421 1.292 1.00 10.00 N ATOM 0 H ASN A 19 21.087 1.391 -0.845 1.00 10.00 H new ATOM 0 HA ASN A 19 23.572 1.374 -2.087 1.00 10.00 H new ATOM 0 HB2 ASN A 19 23.038 2.230 0.219 1.00 10.00 H new ATOM 0 HB3 ASN A 19 22.866 0.576 0.772 1.00 10.00 H new ATOM 0 HD21 ASN A 19 26.333 0.344 1.465 1.00 10.00 H new ATOM 0 HD22 ASN A 19 24.669 -0.040 1.916 1.00 10.00 H new ATOM 333 N LYS A 20 22.486 -1.642 -1.480 1.00 10.00 N ATOM 334 CA LYS A 20 22.779 -3.035 -1.806 1.00 10.00 C ATOM 335 C LYS A 20 22.979 -3.198 -3.317 1.00 10.00 C ATOM 336 O LYS A 20 23.749 -4.050 -3.750 1.00 10.00 O ATOM 337 CB LYS A 20 21.665 -3.967 -1.301 1.00 10.00 C ATOM 338 CG LYS A 20 21.702 -4.232 0.212 1.00 10.00 C ATOM 339 CD LYS A 20 21.415 -2.981 1.052 1.00 10.00 C ATOM 340 CE LYS A 20 21.107 -3.331 2.512 1.00 10.00 C ATOM 341 NZ LYS A 20 22.249 -3.987 3.173 1.00 10.00 N ATOM 0 H LYS A 20 21.535 -1.474 -1.152 1.00 10.00 H new ATOM 0 HA LYS A 20 23.703 -3.316 -1.301 1.00 10.00 H new ATOM 0 HB2 LYS A 20 20.699 -3.533 -1.559 1.00 10.00 H new ATOM 0 HB3 LYS A 20 21.737 -4.919 -1.827 1.00 10.00 H new ATOM 0 HG2 LYS A 20 20.971 -5.002 0.457 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.682 -4.626 0.481 1.00 10.00 H new ATOM 0 HD2 LYS A 20 22.275 -2.312 1.013 1.00 10.00 H new ATOM 0 HD3 LYS A 20 20.571 -2.441 0.622 1.00 10.00 H new ATOM 0 HE2 LYS A 20 20.846 -2.423 3.056 1.00 10.00 H new ATOM 0 HE3 LYS A 20 20.238 -3.988 2.552 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 22.019 -4.161 4.172 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 22.450 -4.892 2.701 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 23.085 -3.372 3.113 1.00 10.00 H new ATOM 355 N GLY A 21 22.279 -2.392 -4.122 1.00 10.00 N ATOM 356 CA GLY A 21 22.460 -2.355 -5.564 1.00 10.00 C ATOM 357 C GLY A 21 23.748 -1.613 -5.918 1.00 10.00 C ATOM 358 O GLY A 21 24.481 -2.027 -6.812 1.00 10.00 O ATOM 0 H GLY A 21 21.568 -1.745 -3.782 1.00 10.00 H new ATOM 0 HA2 GLY A 21 22.497 -3.370 -5.959 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.608 -1.862 -6.032 1.00 10.00 H new