USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 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 167:sc= 0.523 USER MOD Set 1.2: A 11 GLN : amide:sc= 1.34 K(o=2.8,f=1.8) USER MOD Set 1.3: A 14 GLN : amide:sc= 0.983 K(o=2.8,f=1.8) USER MOD Single : A 6 THR OG1 : rot 129:sc= -0.0896 USER MOD Single : A 13 MET CE :methyl -165:sc= -0.0444 (180deg=-0.325) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.243 X(o=-0.24,f=-0.055) USER MOD Single : A 20 LYS NZ :NH3+ 175:sc= 0.825 (180deg=0.807) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 2.113 2.453 5.970 1.00 10.00 N ATOM 54 CA ILE A 4 2.137 1.123 6.586 1.00 10.00 C ATOM 55 C ILE A 4 2.965 1.076 7.868 1.00 10.00 C ATOM 56 O ILE A 4 2.482 0.652 8.914 1.00 10.00 O ATOM 57 CB ILE A 4 2.577 0.013 5.601 1.00 10.00 C ATOM 58 CG1 ILE A 4 3.184 0.487 4.270 1.00 10.00 C ATOM 59 CG2 ILE A 4 1.385 -0.902 5.296 1.00 10.00 C ATOM 60 CD1 ILE A 4 4.502 1.254 4.407 1.00 10.00 C ATOM 0 HA ILE A 4 1.103 0.920 6.863 1.00 10.00 H new ATOM 0 HB ILE A 4 3.384 -0.506 6.119 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.349 -0.381 3.632 1.00 10.00 H new ATOM 0 HG13 ILE A 4 2.460 1.124 3.762 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.695 -1.684 4.602 1.00 10.00 H new ATOM 0 HG22 ILE A 4 1.030 -1.357 6.221 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.582 -0.316 4.848 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.856 1.549 3.419 1.00 10.00 H new ATOM 0 HD12 ILE A 4 4.343 2.144 5.016 1.00 10.00 H new ATOM 0 HD13 ILE A 4 5.246 0.616 4.884 1.00 10.00 H new ATOM 72 N PHE A 5 4.217 1.515 7.767 1.00 10.00 N ATOM 73 CA PHE A 5 5.072 1.776 8.917 1.00 10.00 C ATOM 74 C PHE A 5 5.572 3.216 8.830 1.00 10.00 C ATOM 75 O PHE A 5 6.677 3.523 9.269 1.00 10.00 O ATOM 76 CB PHE A 5 6.194 0.732 9.028 1.00 10.00 C ATOM 77 CG PHE A 5 7.103 0.584 7.818 1.00 10.00 C ATOM 78 CD1 PHE A 5 6.807 -0.375 6.831 1.00 10.00 C ATOM 79 CD2 PHE A 5 8.317 1.293 7.755 1.00 10.00 C ATOM 80 CE1 PHE A 5 7.695 -0.586 5.761 1.00 10.00 C ATOM 81 CE2 PHE A 5 9.209 1.078 6.689 1.00 10.00 C ATOM 82 CZ PHE A 5 8.897 0.140 5.691 1.00 10.00 C ATOM 0 H PHE A 5 4.670 1.701 6.872 1.00 10.00 H new ATOM 0 HA PHE A 5 4.508 1.675 9.844 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.811 0.985 9.890 1.00 10.00 H new ATOM 0 HB3 PHE A 5 5.740 -0.237 9.234 1.00 10.00 H new ATOM 0 HD1 PHE A 5 5.895 -0.950 6.896 1.00 10.00 H new ATOM 0 HD2 PHE A 5 8.565 2.005 8.528 1.00 10.00 H new ATOM 0 HE1 PHE A 5 7.454 -1.306 4.993 1.00 10.00 H new ATOM 0 HE2 PHE A 5 10.134 1.634 6.638 1.00 10.00 H new ATOM 0 HZ PHE A 5 9.580 -0.023 4.870 1.00 10.00 H new ATOM 92 N THR A 6 4.729 4.099 8.281 1.00 10.00 N ATOM 93 CA THR A 6 5.025 5.493 7.971 1.00 10.00 C ATOM 94 C THR A 6 5.668 5.570 6.585 1.00 10.00 C ATOM 95 O THR A 6 6.776 5.081 6.370 1.00 10.00 O ATOM 96 CB THR A 6 5.887 6.197 9.037 1.00 10.00 C ATOM 97 OG1 THR A 6 5.526 5.785 10.336 1.00 10.00 O ATOM 98 CG2 THR A 6 5.735 7.718 8.956 1.00 10.00 C ATOM 0 H THR A 6 3.774 3.842 8.030 1.00 10.00 H new ATOM 0 HA THR A 6 4.081 6.038 7.973 1.00 10.00 H new ATOM 0 HB THR A 6 6.922 5.920 8.837 1.00 10.00 H new ATOM 0 HG1 THR A 6 6.327 5.501 10.823 1.00 10.00 H new ATOM 0 HG21 THR A 6 6.355 8.187 9.720 1.00 10.00 H new ATOM 0 HG22 THR A 6 6.050 8.063 7.971 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.692 7.989 9.119 1.00 10.00 H new ATOM 106 N TYR A 7 4.971 6.197 5.634 1.00 10.00 N ATOM 107 CA TYR A 7 5.433 6.304 4.256 1.00 10.00 C ATOM 108 C TYR A 7 6.846 6.885 4.173 1.00 10.00 C ATOM 109 O TYR A 7 7.669 6.420 3.390 1.00 10.00 O ATOM 110 CB TYR A 7 4.440 7.121 3.422 1.00 10.00 C ATOM 111 CG TYR A 7 4.946 7.395 2.019 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.075 6.329 1.109 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.510 8.647 1.712 1.00 10.00 C ATOM 114 CE1 TYR A 7 5.765 6.514 -0.101 1.00 10.00 C ATOM 115 CE2 TYR A 7 6.218 8.825 0.512 1.00 10.00 C ATOM 116 CZ TYR A 7 6.353 7.757 -0.389 1.00 10.00 C ATOM 117 OH TYR A 7 7.084 7.923 -1.527 1.00 10.00 O ATOM 0 H TYR A 7 4.070 6.644 5.802 1.00 10.00 H new ATOM 0 HA TYR A 7 5.483 5.298 3.840 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.492 6.586 3.365 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.241 8.068 3.924 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.643 5.367 1.341 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.398 9.472 2.400 1.00 10.00 H new ATOM 0 HE1 TYR A 7 5.843 5.702 -0.809 1.00 10.00 H new ATOM 0 HE2 TYR A 7 6.659 9.784 0.282 1.00 10.00 H new ATOM 0 HH TYR A 7 7.237 8.879 -1.681 1.00 10.00 H new ATOM 127 N GLY A 8 7.136 7.885 5.004 1.00 10.00 N ATOM 128 CA GLY A 8 8.475 8.447 5.123 1.00 10.00 C ATOM 129 C GLY A 8 9.520 7.356 5.369 1.00 10.00 C ATOM 130 O GLY A 8 10.577 7.349 4.742 1.00 10.00 O ATOM 0 H GLY A 8 6.447 8.327 5.613 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.724 8.993 4.213 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.498 9.166 5.942 1.00 10.00 H new ATOM 134 N GLU A 9 9.219 6.414 6.267 1.00 10.00 N ATOM 135 CA GLU A 9 10.119 5.321 6.588 1.00 10.00 C ATOM 136 C GLU A 9 10.183 4.317 5.435 1.00 10.00 C ATOM 137 O GLU A 9 11.253 3.784 5.156 1.00 10.00 O ATOM 138 CB GLU A 9 9.709 4.657 7.904 1.00 10.00 C ATOM 139 CG GLU A 9 9.868 5.631 9.079 1.00 10.00 C ATOM 140 CD GLU A 9 9.664 4.926 10.416 1.00 10.00 C ATOM 141 OE1 GLU A 9 10.579 4.157 10.788 1.00 10.00 O ATOM 142 OE2 GLU A 9 8.610 5.174 11.040 1.00 10.00 O ATOM 0 H GLU A 9 8.342 6.394 6.788 1.00 10.00 H new ATOM 0 HA GLU A 9 11.124 5.721 6.724 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.673 4.323 7.841 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.320 3.771 8.075 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.861 6.080 9.050 1.00 10.00 H new ATOM 0 HG3 GLU A 9 9.148 6.443 8.980 1.00 10.00 H new ATOM 149 N LEU A 10 9.064 4.062 4.749 1.00 10.00 N ATOM 150 CA LEU A 10 9.097 3.251 3.533 1.00 10.00 C ATOM 151 C LEU A 10 10.064 3.871 2.520 1.00 10.00 C ATOM 152 O LEU A 10 10.932 3.186 1.985 1.00 10.00 O ATOM 153 CB LEU A 10 7.692 3.092 2.929 1.00 10.00 C ATOM 154 CG LEU A 10 7.677 2.189 1.679 1.00 10.00 C ATOM 155 CD1 LEU A 10 7.789 0.706 2.053 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.406 2.434 0.857 1.00 10.00 C ATOM 0 H LEU A 10 8.138 4.401 5.012 1.00 10.00 H new ATOM 0 HA LEU A 10 9.452 2.254 3.792 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.023 2.674 3.681 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.301 4.075 2.666 1.00 10.00 H new ATOM 0 HG LEU A 10 8.547 2.447 1.075 1.00 10.00 H new ATOM 0 HD11 LEU A 10 7.775 0.100 1.147 1.00 10.00 H new ATOM 0 HD12 LEU A 10 8.723 0.535 2.589 1.00 10.00 H new ATOM 0 HD13 LEU A 10 6.949 0.427 2.689 1.00 10.00 H new ATOM 0 HD21 LEU A 10 6.411 1.789 -0.022 1.00 10.00 H new ATOM 0 HD22 LEU A 10 5.530 2.211 1.466 1.00 10.00 H new ATOM 0 HD23 LEU A 10 6.372 3.477 0.541 1.00 10.00 H new ATOM 168 N GLN A 11 9.914 5.169 2.250 1.00 10.00 N ATOM 169 CA GLN A 11 10.764 5.878 1.309 1.00 10.00 C ATOM 170 C GLN A 11 12.223 5.822 1.775 1.00 10.00 C ATOM 171 O GLN A 11 13.114 5.507 0.991 1.00 10.00 O ATOM 172 CB GLN A 11 10.242 7.311 1.126 1.00 10.00 C ATOM 173 CG GLN A 11 11.009 8.085 0.046 1.00 10.00 C ATOM 174 CD GLN A 11 10.920 7.428 -1.328 1.00 10.00 C ATOM 175 OE1 GLN A 11 11.859 6.781 -1.784 1.00 10.00 O ATOM 176 NE2 GLN A 11 9.787 7.563 -2.011 1.00 10.00 N ATOM 0 H GLN A 11 9.198 5.753 2.681 1.00 10.00 H new ATOM 0 HA GLN A 11 10.732 5.398 0.331 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.185 7.278 0.862 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.318 7.845 2.073 1.00 10.00 H new ATOM 0 HG2 GLN A 11 10.616 9.100 -0.015 1.00 10.00 H new ATOM 0 HG3 GLN A 11 12.056 8.166 0.338 1.00 10.00 H new ATOM 0 HE21 GLN A 11 9.016 8.104 -1.618 1.00 10.00 H new ATOM 0 HE22 GLN A 11 9.689 7.126 -2.927 1.00 10.00 H new ATOM 185 N ARG A 12 12.473 6.092 3.059 1.00 10.00 N ATOM 186 CA ARG A 12 13.799 5.952 3.646 1.00 10.00 C ATOM 187 C ARG A 12 14.374 4.565 3.343 1.00 10.00 C ATOM 188 O ARG A 12 15.484 4.461 2.828 1.00 10.00 O ATOM 189 CB ARG A 12 13.723 6.203 5.155 1.00 10.00 C ATOM 190 CG ARG A 12 15.101 6.154 5.831 1.00 10.00 C ATOM 191 CD ARG A 12 14.936 6.172 7.355 1.00 10.00 C ATOM 192 NE ARG A 12 14.242 4.960 7.818 1.00 10.00 N ATOM 193 CZ ARG A 12 13.533 4.849 8.950 1.00 10.00 C ATOM 194 NH1 ARG A 12 13.514 5.841 9.846 1.00 10.00 N ATOM 195 NH2 ARG A 12 12.833 3.735 9.179 1.00 10.00 N ATOM 0 H ARG A 12 11.761 6.413 3.715 1.00 10.00 H new ATOM 0 HA ARG A 12 14.468 6.691 3.206 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.268 7.177 5.335 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.072 5.458 5.611 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.634 5.254 5.525 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.703 7.005 5.512 1.00 10.00 H new ATOM 0 HD2 ARG A 12 15.914 6.241 7.831 1.00 10.00 H new ATOM 0 HD3 ARG A 12 14.373 7.056 7.654 1.00 10.00 H new ATOM 0 HE ARG A 12 14.306 4.132 7.226 1.00 10.00 H new ATOM 0 HH11 ARG A 12 14.043 6.695 9.672 1.00 10.00 H new ATOM 0 HH12 ARG A 12 12.970 5.743 10.703 1.00 10.00 H new ATOM 0 HH21 ARG A 12 12.841 2.978 8.495 1.00 10.00 H new ATOM 0 HH22 ARG A 12 12.290 3.641 10.038 1.00 10.00 H new ATOM 209 N MET A 13 13.630 3.500 3.658 1.00 10.00 N ATOM 210 CA MET A 13 14.052 2.133 3.384 1.00 10.00 C ATOM 211 C MET A 13 14.388 1.987 1.897 1.00 10.00 C ATOM 212 O MET A 13 15.479 1.542 1.546 1.00 10.00 O ATOM 213 CB MET A 13 12.964 1.165 3.879 1.00 10.00 C ATOM 214 CG MET A 13 13.300 -0.319 3.674 1.00 10.00 C ATOM 215 SD MET A 13 13.174 -0.995 1.993 1.00 10.00 S ATOM 216 CE MET A 13 11.431 -0.705 1.613 1.00 10.00 C ATOM 0 H MET A 13 12.718 3.567 4.110 1.00 10.00 H new ATOM 0 HA MET A 13 14.964 1.882 3.925 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.791 1.343 4.940 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.031 1.389 3.362 1.00 10.00 H new ATOM 0 HG2 MET A 13 14.319 -0.483 4.025 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.643 -0.903 4.319 1.00 10.00 H new ATOM 0 HE1 MET A 13 11.145 -1.295 0.742 1.00 10.00 H new ATOM 0 HE2 MET A 13 10.819 -0.998 2.466 1.00 10.00 H new ATOM 0 HE3 MET A 13 11.276 0.353 1.401 1.00 10.00 H new ATOM 226 N GLN A 14 13.469 2.409 1.024 1.00 10.00 N ATOM 227 CA GLN A 14 13.649 2.369 -0.419 1.00 10.00 C ATOM 228 C GLN A 14 14.972 3.026 -0.831 1.00 10.00 C ATOM 229 O GLN A 14 15.714 2.457 -1.635 1.00 10.00 O ATOM 230 CB GLN A 14 12.430 3.006 -1.104 1.00 10.00 C ATOM 231 CG GLN A 14 12.482 2.843 -2.625 1.00 10.00 C ATOM 232 CD GLN A 14 11.187 3.286 -3.294 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.500 2.483 -3.915 1.00 10.00 O ATOM 234 NE2 GLN A 14 10.834 4.562 -3.186 1.00 10.00 N ATOM 0 H GLN A 14 12.568 2.792 1.310 1.00 10.00 H new ATOM 0 HA GLN A 14 13.714 1.332 -0.749 1.00 10.00 H new ATOM 0 HB2 GLN A 14 11.518 2.549 -0.721 1.00 10.00 H new ATOM 0 HB3 GLN A 14 12.385 4.066 -0.853 1.00 10.00 H new ATOM 0 HG2 GLN A 14 13.313 3.425 -3.023 1.00 10.00 H new ATOM 0 HG3 GLN A 14 12.678 1.799 -2.871 1.00 10.00 H new ATOM 0 HE21 GLN A 14 11.422 5.211 -2.664 1.00 10.00 H new ATOM 0 HE22 GLN A 14 9.975 4.892 -3.625 1.00 10.00 H new ATOM 243 N GLU A 15 15.284 4.202 -0.276 1.00 10.00 N ATOM 244 CA GLU A 15 16.564 4.858 -0.514 1.00 10.00 C ATOM 245 C GLU A 15 17.712 3.984 0.003 1.00 10.00 C ATOM 246 O GLU A 15 18.675 3.731 -0.719 1.00 10.00 O ATOM 247 CB GLU A 15 16.584 6.247 0.138 1.00 10.00 C ATOM 248 CG GLU A 15 15.615 7.216 -0.553 1.00 10.00 C ATOM 249 CD GLU A 15 15.534 8.555 0.176 1.00 10.00 C ATOM 250 OE1 GLU A 15 16.586 8.990 0.693 1.00 10.00 O ATOM 251 OE2 GLU A 15 14.421 9.124 0.204 1.00 10.00 O ATOM 0 H GLU A 15 14.660 4.718 0.344 1.00 10.00 H new ATOM 0 HA GLU A 15 16.698 4.991 -1.587 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.319 6.158 1.191 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.595 6.653 0.097 1.00 10.00 H new ATOM 0 HG2 GLU A 15 15.938 7.381 -1.581 1.00 10.00 H new ATOM 0 HG3 GLU A 15 14.623 6.767 -0.599 1.00 10.00 H new ATOM 258 N LYS A 16 17.619 3.510 1.247 1.00 10.00 N ATOM 259 CA LYS A 16 18.647 2.669 1.845 1.00 10.00 C ATOM 260 C LYS A 16 18.950 1.442 0.981 1.00 10.00 C ATOM 261 O LYS A 16 20.112 1.052 0.894 1.00 10.00 O ATOM 262 CB LYS A 16 18.288 2.279 3.286 1.00 10.00 C ATOM 263 CG LYS A 16 18.303 3.470 4.256 1.00 10.00 C ATOM 264 CD LYS A 16 19.730 3.930 4.594 1.00 10.00 C ATOM 265 CE LYS A 16 19.694 5.057 5.630 1.00 10.00 C ATOM 266 NZ LYS A 16 21.053 5.528 5.952 1.00 10.00 N ATOM 0 H LYS A 16 16.829 3.700 1.864 1.00 10.00 H new ATOM 0 HA LYS A 16 19.562 3.259 1.890 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.298 1.823 3.296 1.00 10.00 H new ATOM 0 HB3 LYS A 16 18.991 1.524 3.637 1.00 10.00 H new ATOM 0 HG2 LYS A 16 17.751 4.301 3.816 1.00 10.00 H new ATOM 0 HG3 LYS A 16 17.786 3.194 5.175 1.00 10.00 H new ATOM 0 HD2 LYS A 16 20.308 3.090 4.980 1.00 10.00 H new ATOM 0 HD3 LYS A 16 20.232 4.274 3.690 1.00 10.00 H new ATOM 0 HE2 LYS A 16 19.100 5.887 5.248 1.00 10.00 H new ATOM 0 HE3 LYS A 16 19.204 4.705 6.538 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 20.998 6.291 6.656 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 21.611 4.740 6.338 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 21.510 5.885 5.089 1.00 10.00 H new ATOM 280 N GLU A 17 17.962 0.858 0.294 1.00 10.00 N ATOM 281 CA GLU A 17 18.246 -0.221 -0.652 1.00 10.00 C ATOM 282 C GLU A 17 19.325 0.171 -1.672 1.00 10.00 C ATOM 283 O GLU A 17 20.168 -0.655 -2.017 1.00 10.00 O ATOM 284 CB GLU A 17 16.979 -0.716 -1.365 1.00 10.00 C ATOM 285 CG GLU A 17 15.886 -1.222 -0.414 1.00 10.00 C ATOM 286 CD GLU A 17 16.408 -2.232 0.605 1.00 10.00 C ATOM 287 OE1 GLU A 17 16.776 -3.342 0.164 1.00 10.00 O ATOM 288 OE2 GLU A 17 16.450 -1.875 1.802 1.00 10.00 O ATOM 0 H GLU A 17 16.977 1.110 0.374 1.00 10.00 H new ATOM 0 HA GLU A 17 18.636 -1.048 -0.058 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.574 0.096 -1.969 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.250 -1.519 -2.051 1.00 10.00 H new ATOM 0 HG2 GLU A 17 15.449 -0.374 0.113 1.00 10.00 H new ATOM 0 HG3 GLU A 17 15.088 -1.681 -0.997 1.00 10.00 H new ATOM 295 N ARG A 18 19.337 1.421 -2.147 1.00 10.00 N ATOM 296 CA ARG A 18 20.372 1.868 -3.073 1.00 10.00 C ATOM 297 C ARG A 18 21.720 1.882 -2.352 1.00 10.00 C ATOM 298 O ARG A 18 22.724 1.455 -2.920 1.00 10.00 O ATOM 299 CB ARG A 18 20.056 3.246 -3.680 1.00 10.00 C ATOM 300 CG ARG A 18 18.988 3.213 -4.785 1.00 10.00 C ATOM 301 CD ARG A 18 17.604 2.792 -4.284 1.00 10.00 C ATOM 302 NE ARG A 18 16.612 2.833 -5.366 1.00 10.00 N ATOM 303 CZ ARG A 18 15.435 2.197 -5.314 1.00 10.00 C ATOM 304 NH1 ARG A 18 15.025 1.628 -4.175 1.00 10.00 N ATOM 305 NH2 ARG A 18 14.671 2.128 -6.408 1.00 10.00 N ATOM 0 H ARG A 18 18.647 2.132 -1.906 1.00 10.00 H new ATOM 0 HA ARG A 18 20.411 1.167 -3.907 1.00 10.00 H new ATOM 0 HB2 ARG A 18 19.722 3.913 -2.886 1.00 10.00 H new ATOM 0 HB3 ARG A 18 20.973 3.671 -4.088 1.00 10.00 H new ATOM 0 HG2 ARG A 18 18.916 4.201 -5.239 1.00 10.00 H new ATOM 0 HG3 ARG A 18 19.307 2.525 -5.568 1.00 10.00 H new ATOM 0 HD2 ARG A 18 17.655 1.784 -3.872 1.00 10.00 H new ATOM 0 HD3 ARG A 18 17.291 3.452 -3.475 1.00 10.00 H new ATOM 0 HE ARG A 18 16.831 3.375 -6.202 1.00 10.00 H new ATOM 0 HH11 ARG A 18 15.610 1.677 -3.341 1.00 10.00 H new ATOM 0 HH12 ARG A 18 14.127 1.145 -4.141 1.00 10.00 H new ATOM 0 HH21 ARG A 18 14.985 2.559 -7.278 1.00 10.00 H new ATOM 0 HH22 ARG A 18 13.773 1.645 -6.374 1.00 10.00 H new ATOM 319 N ASN A 19 21.742 2.347 -1.099 1.00 10.00 N ATOM 320 CA ASN A 19 22.953 2.348 -0.284 1.00 10.00 C ATOM 321 C ASN A 19 23.479 0.921 -0.112 1.00 10.00 C ATOM 322 O ASN A 19 24.683 0.700 -0.216 1.00 10.00 O ATOM 323 CB ASN A 19 22.694 3.010 1.077 1.00 10.00 C ATOM 324 CG ASN A 19 23.958 3.403 1.849 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.884 4.257 2.725 1.00 10.00 O ATOM 326 ND2 ASN A 19 25.124 2.820 1.570 1.00 10.00 N ATOM 0 H ASN A 19 20.924 2.731 -0.626 1.00 10.00 H new ATOM 0 HA ASN A 19 23.716 2.933 -0.797 1.00 10.00 H new ATOM 0 HB2 ASN A 19 22.087 3.902 0.922 1.00 10.00 H new ATOM 0 HB3 ASN A 19 22.107 2.328 1.692 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.963 3.084 2.087 1.00 10.00 H new ATOM 0 HD22 ASN A 19 25.177 2.110 0.840 1.00 10.00 H new ATOM 333 N LYS A 20 22.592 -0.038 0.166 1.00 10.00 N ATOM 334 CA LYS A 20 22.959 -1.446 0.267 1.00 10.00 C ATOM 335 C LYS A 20 23.520 -1.933 -1.072 1.00 10.00 C ATOM 336 O LYS A 20 24.554 -2.593 -1.110 1.00 10.00 O ATOM 337 CB LYS A 20 21.748 -2.289 0.690 1.00 10.00 C ATOM 338 CG LYS A 20 21.255 -1.937 2.099 1.00 10.00 C ATOM 339 CD LYS A 20 19.976 -2.721 2.413 1.00 10.00 C ATOM 340 CE LYS A 20 19.371 -2.268 3.745 1.00 10.00 C ATOM 341 NZ LYS A 20 18.077 -2.926 3.991 1.00 10.00 N ATOM 0 H LYS A 20 21.601 0.143 0.327 1.00 10.00 H new ATOM 0 HA LYS A 20 23.729 -1.558 1.030 1.00 10.00 H new ATOM 0 HB2 LYS A 20 20.938 -2.140 -0.024 1.00 10.00 H new ATOM 0 HB3 LYS A 20 22.014 -3.346 0.654 1.00 10.00 H new ATOM 0 HG2 LYS A 20 22.026 -2.172 2.833 1.00 10.00 H new ATOM 0 HG3 LYS A 20 21.063 -0.866 2.170 1.00 10.00 H new ATOM 0 HD2 LYS A 20 19.251 -2.578 1.612 1.00 10.00 H new ATOM 0 HD3 LYS A 20 20.199 -3.787 2.454 1.00 10.00 H new ATOM 0 HE2 LYS A 20 20.060 -2.498 4.558 1.00 10.00 H new ATOM 0 HE3 LYS A 20 19.237 -1.186 3.738 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 17.730 -2.667 4.937 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 17.389 -2.619 3.274 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 18.196 -3.958 3.937 1.00 10.00 H new ATOM 355 N GLY A 21 22.831 -1.601 -2.169 1.00 10.00 N ATOM 356 CA GLY A 21 23.260 -1.937 -3.517 1.00 10.00 C ATOM 357 C GLY A 21 24.672 -1.427 -3.810 1.00 10.00 C ATOM 358 O GLY A 21 25.487 -2.154 -4.374 1.00 10.00 O ATOM 0 H GLY A 21 21.951 -1.086 -2.138 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.230 -3.019 -3.648 1.00 10.00 H new ATOM 0 HA3 GLY A 21 22.563 -1.509 -4.237 1.00 10.00 H new