USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 144 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 4 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0552) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.279 X(o=-0.28,f=-0.054) USER MOD Single : A 11 GLN : amide:sc= -0.0019 K(o=-0.0019,f=-2.2!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 19 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.00758) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 8.429 -4.895 -2.281 1.00 33.40 N ATOM 33 CA TRP A 3 8.371 -5.528 -3.594 1.00 15.01 C ATOM 34 C TRP A 3 9.063 -6.886 -3.575 1.00 63.10 C ATOM 35 O TRP A 3 8.546 -7.866 -4.112 1.00 41.22 O ATOM 36 CB TRP A 3 9.018 -4.626 -4.646 1.00 75.24 C ATOM 37 CG TRP A 3 8.201 -3.412 -4.971 1.00 4.44 C ATOM 38 CD1 TRP A 3 8.285 -2.185 -4.376 1.00 23.12 C ATOM 39 CD2 TRP A 3 7.177 -3.308 -5.965 1.00 71.13 C ATOM 40 NE1 TRP A 3 7.374 -1.325 -4.941 1.00 25.32 N ATOM 41 CE2 TRP A 3 6.683 -1.990 -5.919 1.00 11.31 C ATOM 42 CE3 TRP A 3 6.630 -4.200 -6.892 1.00 2.21 C ATOM 43 CZ2 TRP A 3 5.669 -1.545 -6.763 1.00 34.03 C ATOM 44 CZ3 TRP A 3 5.623 -3.757 -7.729 1.00 24.05 C ATOM 45 CH2 TRP A 3 5.152 -2.439 -7.660 1.00 75.41 C ATOM 0 HA TRP A 3 7.323 -5.680 -3.851 1.00 15.01 H new ATOM 0 HB2 TRP A 3 9.999 -4.311 -4.290 1.00 75.24 H new ATOM 0 HB3 TRP A 3 9.180 -5.201 -5.558 1.00 75.24 H new ATOM 0 HD1 TRP A 3 8.967 -1.929 -3.579 1.00 23.12 H new ATOM 0 HE1 TRP A 3 7.235 -0.350 -4.675 1.00 25.32 H new ATOM 0 HE3 TRP A 3 6.988 -5.217 -6.953 1.00 2.21 H new ATOM 0 HZ2 TRP A 3 5.304 -0.530 -6.711 1.00 34.03 H new ATOM 0 HZ3 TRP A 3 5.192 -4.438 -8.448 1.00 24.05 H new ATOM 0 HH2 TRP A 3 4.365 -2.123 -8.329 1.00 75.41 H new ATOM 56 N LYS A 4 10.236 -6.938 -2.953 1.00 63.51 N ATOM 57 CA LYS A 4 11.000 -8.177 -2.863 1.00 21.25 C ATOM 58 C LYS A 4 10.137 -9.310 -2.315 1.00 42.41 C ATOM 59 O LYS A 4 10.157 -10.424 -2.837 1.00 30.05 O ATOM 60 CB LYS A 4 12.227 -7.980 -1.970 1.00 3.42 C ATOM 61 CG LYS A 4 13.370 -8.929 -2.287 1.00 75.12 C ATOM 62 CD LYS A 4 14.530 -8.748 -1.323 1.00 35.14 C ATOM 63 CE LYS A 4 15.363 -7.526 -1.677 1.00 22.24 C ATOM 64 NZ LYS A 4 16.219 -7.766 -2.871 1.00 41.24 N ATOM 0 H LYS A 4 10.678 -6.136 -2.504 1.00 63.51 H new ATOM 0 HA LYS A 4 11.328 -8.446 -3.867 1.00 21.25 H new ATOM 0 HB2 LYS A 4 12.579 -6.954 -2.073 1.00 3.42 H new ATOM 0 HB3 LYS A 4 11.933 -8.114 -0.929 1.00 3.42 H new ATOM 0 HG2 LYS A 4 13.013 -9.958 -2.239 1.00 75.12 H new ATOM 0 HG3 LYS A 4 13.714 -8.758 -3.307 1.00 75.12 H new ATOM 0 HD2 LYS A 4 14.148 -8.647 -0.307 1.00 35.14 H new ATOM 0 HD3 LYS A 4 15.161 -9.637 -1.340 1.00 35.14 H new ATOM 0 HE2 LYS A 4 14.703 -6.679 -1.867 1.00 22.24 H new ATOM 0 HE3 LYS A 4 15.991 -7.256 -0.828 1.00 22.24 H new ATOM 0 HZ1 LYS A 4 16.902 -6.988 -2.970 1.00 41.24 H new ATOM 0 HZ2 LYS A 4 16.731 -8.664 -2.756 1.00 41.24 H new ATOM 0 HZ3 LYS A 4 15.623 -7.814 -3.722 1.00 41.24 H new ATOM 78 N GLU A 5 9.380 -9.015 -1.263 1.00 23.44 N ATOM 79 CA GLU A 5 8.510 -10.010 -0.646 1.00 62.03 C ATOM 80 C GLU A 5 7.361 -10.380 -1.579 1.00 54.01 C ATOM 81 O GLU A 5 6.826 -11.487 -1.515 1.00 71.10 O ATOM 82 CB GLU A 5 7.957 -9.484 0.680 1.00 74.23 C ATOM 83 CG GLU A 5 7.484 -10.581 1.619 1.00 11.45 C ATOM 84 CD GLU A 5 8.593 -11.542 1.999 1.00 63.34 C ATOM 85 OE1 GLU A 5 8.304 -12.746 2.162 1.00 34.22 O ATOM 86 OE2 GLU A 5 9.750 -11.092 2.132 1.00 41.21 O ATOM 0 H GLU A 5 9.351 -8.096 -0.820 1.00 23.44 H new ATOM 0 HA GLU A 5 9.102 -10.905 -0.454 1.00 62.03 H new ATOM 0 HB2 GLU A 5 8.729 -8.898 1.179 1.00 74.23 H new ATOM 0 HB3 GLU A 5 7.126 -8.809 0.475 1.00 74.23 H new ATOM 0 HG2 GLU A 5 7.075 -10.129 2.522 1.00 11.45 H new ATOM 0 HG3 GLU A 5 6.674 -11.136 1.145 1.00 11.45 H new ATOM 93 N VAL A 6 6.985 -9.445 -2.446 1.00 12.55 N ATOM 94 CA VAL A 6 5.899 -9.671 -3.392 1.00 64.13 C ATOM 95 C VAL A 6 6.358 -10.544 -4.555 1.00 54.11 C ATOM 96 O VAL A 6 5.570 -11.297 -5.128 1.00 63.12 O ATOM 97 CB VAL A 6 5.352 -8.342 -3.947 1.00 33.53 C ATOM 98 CG1 VAL A 6 4.106 -8.586 -4.785 1.00 21.52 C ATOM 99 CG2 VAL A 6 5.059 -7.372 -2.812 1.00 23.40 C ATOM 0 H VAL A 6 7.417 -8.523 -2.513 1.00 12.55 H new ATOM 0 HA VAL A 6 5.105 -10.182 -2.847 1.00 64.13 H new ATOM 0 HB VAL A 6 6.111 -7.896 -4.589 1.00 33.53 H new ATOM 0 HG11 VAL A 6 3.734 -7.636 -5.169 1.00 21.52 H new ATOM 0 HG12 VAL A 6 4.352 -9.243 -5.619 1.00 21.52 H new ATOM 0 HG13 VAL A 6 3.339 -9.054 -4.168 1.00 21.52 H new ATOM 0 HG21 VAL A 6 4.673 -6.438 -3.222 1.00 23.40 H new ATOM 0 HG22 VAL A 6 4.317 -7.808 -2.143 1.00 23.40 H new ATOM 0 HG23 VAL A 6 5.976 -7.173 -2.257 1.00 23.40 H new ATOM 109 N VAL A 7 7.637 -10.438 -4.899 1.00 63.10 N ATOM 110 CA VAL A 7 8.202 -11.219 -5.993 1.00 61.10 C ATOM 111 C VAL A 7 8.170 -12.710 -5.678 1.00 33.34 C ATOM 112 O VAL A 7 8.101 -13.544 -6.580 1.00 50.34 O ATOM 113 CB VAL A 7 9.654 -10.800 -6.291 1.00 10.12 C ATOM 114 CG1 VAL A 7 10.161 -11.486 -7.550 1.00 34.50 C ATOM 115 CG2 VAL A 7 9.756 -9.288 -6.421 1.00 15.45 C ATOM 0 H VAL A 7 8.302 -9.819 -4.436 1.00 63.10 H new ATOM 0 HA VAL A 7 7.587 -11.023 -6.872 1.00 61.10 H new ATOM 0 HB VAL A 7 10.282 -11.114 -5.457 1.00 10.12 H new ATOM 0 HG11 VAL A 7 11.188 -11.177 -7.744 1.00 34.50 H new ATOM 0 HG12 VAL A 7 10.126 -12.567 -7.414 1.00 34.50 H new ATOM 0 HG13 VAL A 7 9.532 -11.206 -8.395 1.00 34.50 H new ATOM 0 HG21 VAL A 7 10.789 -9.010 -6.631 1.00 15.45 H new ATOM 0 HG22 VAL A 7 9.116 -8.949 -7.235 1.00 15.45 H new ATOM 0 HG23 VAL A 7 9.437 -8.820 -5.490 1.00 15.45 H new ATOM 125 N GLN A 8 8.219 -13.038 -4.391 1.00 23.54 N ATOM 126 CA GLN A 8 8.196 -14.430 -3.956 1.00 72.22 C ATOM 127 C GLN A 8 7.015 -15.173 -4.573 1.00 21.01 C ATOM 128 O GLN A 8 7.158 -16.298 -5.049 1.00 33.54 O ATOM 129 CB GLN A 8 8.123 -14.509 -2.430 1.00 75.14 C ATOM 130 CG GLN A 8 8.726 -15.781 -1.857 1.00 63.02 C ATOM 131 CD GLN A 8 7.815 -16.458 -0.852 1.00 62.25 C ATOM 132 OE1 GLN A 8 7.876 -16.179 0.345 1.00 4.12 O ATOM 133 NE2 GLN A 8 6.963 -17.354 -1.336 1.00 31.53 N ATOM 0 H GLN A 8 8.275 -12.359 -3.632 1.00 23.54 H new ATOM 0 HA GLN A 8 9.117 -14.905 -4.293 1.00 72.22 H new ATOM 0 HB2 GLN A 8 8.640 -13.648 -2.005 1.00 75.14 H new ATOM 0 HB3 GLN A 8 7.080 -14.440 -2.120 1.00 75.14 H new ATOM 0 HG2 GLN A 8 8.942 -16.474 -2.670 1.00 63.02 H new ATOM 0 HG3 GLN A 8 9.676 -15.544 -1.378 1.00 63.02 H new ATOM 0 HE21 GLN A 8 6.947 -17.554 -2.336 1.00 31.53 H new ATOM 0 HE22 GLN A 8 6.325 -17.842 -0.708 1.00 31.53 H new ATOM 142 N ASN A 9 5.849 -14.535 -4.560 1.00 62.13 N ATOM 143 CA ASN A 9 4.643 -15.136 -5.118 1.00 30.43 C ATOM 144 C ASN A 9 4.773 -15.317 -6.627 1.00 71.20 C ATOM 145 O ASN A 9 4.135 -16.189 -7.215 1.00 62.45 O ATOM 146 CB ASN A 9 3.423 -14.270 -4.800 1.00 35.13 C ATOM 147 CG ASN A 9 2.237 -14.593 -5.689 1.00 2.41 C ATOM 148 OD1 ASN A 9 1.431 -15.468 -5.374 1.00 13.21 O ATOM 149 ND2 ASN A 9 2.127 -13.885 -6.807 1.00 52.02 N ATOM 0 H ASN A 9 5.714 -13.603 -4.169 1.00 62.13 H new ATOM 0 HA ASN A 9 4.512 -16.118 -4.663 1.00 30.43 H new ATOM 0 HB2 ASN A 9 3.141 -14.413 -3.757 1.00 35.13 H new ATOM 0 HB3 ASN A 9 3.686 -13.219 -4.918 1.00 35.13 H new ATOM 0 HD21 ASN A 9 1.350 -14.057 -7.445 1.00 52.02 H new ATOM 0 HD22 ASN A 9 2.819 -13.169 -7.027 1.00 52.02 H new ATOM 156 N GLY A 10 5.605 -14.486 -7.248 1.00 34.10 N ATOM 157 CA GLY A 10 5.804 -14.571 -8.683 1.00 12.31 C ATOM 158 C GLY A 10 6.887 -15.561 -9.060 1.00 65.14 C ATOM 159 O GLY A 10 6.878 -16.110 -10.162 1.00 20.44 O ATOM 0 H GLY A 10 6.144 -13.756 -6.783 1.00 34.10 H new ATOM 0 HA2 GLY A 10 4.868 -14.862 -9.160 1.00 12.31 H new ATOM 0 HA3 GLY A 10 6.066 -13.586 -9.069 1.00 12.31 H new ATOM 163 N GLN A 11 7.824 -15.788 -8.145 1.00 64.14 N ATOM 164 CA GLN A 11 8.921 -16.717 -8.390 1.00 21.41 C ATOM 165 C GLN A 11 8.518 -18.143 -8.027 1.00 52.24 C ATOM 166 O GLN A 11 8.863 -19.095 -8.728 1.00 41.01 O ATOM 167 CB GLN A 11 10.156 -16.304 -7.587 1.00 60.44 C ATOM 168 CG GLN A 11 10.660 -14.909 -7.921 1.00 32.41 C ATOM 169 CD GLN A 11 11.587 -14.895 -9.120 1.00 70.02 C ATOM 170 OE1 GLN A 11 11.441 -15.699 -10.042 1.00 2.42 O ATOM 171 NE2 GLN A 11 12.548 -13.979 -9.115 1.00 10.31 N ATOM 0 H GLN A 11 7.846 -15.342 -7.228 1.00 64.14 H new ATOM 0 HA GLN A 11 9.160 -16.685 -9.453 1.00 21.41 H new ATOM 0 HB2 GLN A 11 9.920 -16.351 -6.524 1.00 60.44 H new ATOM 0 HB3 GLN A 11 10.955 -17.023 -7.769 1.00 60.44 H new ATOM 0 HG2 GLN A 11 9.809 -14.257 -8.117 1.00 32.41 H new ATOM 0 HG3 GLN A 11 11.183 -14.499 -7.057 1.00 32.41 H new ATOM 0 HE21 GLN A 11 12.632 -13.333 -8.330 1.00 10.31 H new ATOM 0 HE22 GLN A 11 13.202 -13.922 -9.896 1.00 10.31 H new ATOM 180 N THR A 12 7.785 -18.284 -6.927 1.00 54.33 N ATOM 181 CA THR A 12 7.335 -19.593 -6.471 1.00 5.24 C ATOM 182 C THR A 12 6.636 -20.356 -7.590 1.00 2.51 C ATOM 183 O THR A 12 6.672 -21.586 -7.632 1.00 2.31 O ATOM 184 CB THR A 12 6.377 -19.471 -5.271 1.00 52.21 C ATOM 185 OG1 THR A 12 6.040 -20.773 -4.778 1.00 44.45 O ATOM 186 CG2 THR A 12 5.109 -18.729 -5.665 1.00 54.22 C ATOM 0 H THR A 12 7.490 -17.507 -6.335 1.00 54.33 H new ATOM 0 HA THR A 12 8.224 -20.142 -6.162 1.00 5.24 H new ATOM 0 HB THR A 12 6.882 -18.906 -4.487 1.00 52.21 H new ATOM 0 HG1 THR A 12 5.432 -20.686 -4.014 1.00 44.45 H new ATOM 0 HG21 THR A 12 4.448 -18.655 -4.802 1.00 54.22 H new ATOM 0 HG22 THR A 12 5.366 -17.728 -6.012 1.00 54.22 H new ATOM 0 HG23 THR A 12 4.603 -19.271 -6.464 1.00 54.22 H new ATOM 194 N ILE A 13 6.002 -19.618 -8.495 1.00 74.51 N ATOM 195 CA ILE A 13 5.296 -20.227 -9.616 1.00 13.40 C ATOM 196 C ILE A 13 6.200 -20.340 -10.839 1.00 13.22 C ATOM 197 O ILE A 13 6.000 -21.202 -11.694 1.00 71.43 O ATOM 198 CB ILE A 13 4.039 -19.421 -9.994 1.00 14.14 C ATOM 199 CG1 ILE A 13 3.137 -19.238 -8.771 1.00 21.00 C ATOM 200 CG2 ILE A 13 3.283 -20.114 -11.117 1.00 74.50 C ATOM 201 CD1 ILE A 13 2.610 -20.540 -8.209 1.00 53.30 C ATOM 0 H ILE A 13 5.963 -18.599 -8.474 1.00 74.51 H new ATOM 0 HA ILE A 13 4.996 -21.225 -9.295 1.00 13.40 H new ATOM 0 HB ILE A 13 4.349 -18.436 -10.345 1.00 14.14 H new ATOM 0 HG12 ILE A 13 3.694 -18.715 -7.994 1.00 21.00 H new ATOM 0 HG13 ILE A 13 2.295 -18.601 -9.043 1.00 21.00 H new ATOM 0 HG21 ILE A 13 2.397 -19.532 -11.373 1.00 74.50 H new ATOM 0 HG22 ILE A 13 3.927 -20.197 -11.992 1.00 74.50 H new ATOM 0 HG23 ILE A 13 2.982 -21.110 -10.792 1.00 74.50 H new ATOM 0 HD11 ILE A 13 1.979 -20.334 -7.345 1.00 53.30 H new ATOM 0 HD12 ILE A 13 2.025 -21.055 -8.971 1.00 53.30 H new ATOM 0 HD13 ILE A 13 3.446 -21.170 -7.906 1.00 53.30 H new ATOM 213 N PHE A 14 7.196 -19.464 -10.914 1.00 41.22 N ATOM 214 CA PHE A 14 8.133 -19.465 -12.032 1.00 74.40 C ATOM 215 C PHE A 14 9.136 -20.607 -11.899 1.00 43.01 C ATOM 216 O PHE A 14 9.250 -21.454 -12.785 1.00 20.11 O ATOM 217 CB PHE A 14 8.872 -18.128 -12.108 1.00 14.32 C ATOM 218 CG PHE A 14 9.847 -18.046 -13.247 1.00 3.43 C ATOM 219 CD1 PHE A 14 11.212 -18.079 -13.011 1.00 2.32 C ATOM 220 CD2 PHE A 14 9.399 -17.935 -14.553 1.00 45.33 C ATOM 221 CE1 PHE A 14 12.113 -18.004 -14.057 1.00 12.33 C ATOM 222 CE2 PHE A 14 10.295 -17.860 -15.603 1.00 43.30 C ATOM 223 CZ PHE A 14 11.654 -17.893 -15.354 1.00 74.04 C ATOM 0 H PHE A 14 7.375 -18.744 -10.214 1.00 41.22 H new ATOM 0 HA PHE A 14 7.564 -19.609 -12.950 1.00 74.40 H new ATOM 0 HB2 PHE A 14 8.143 -17.324 -12.206 1.00 14.32 H new ATOM 0 HB3 PHE A 14 9.405 -17.963 -11.172 1.00 14.32 H new ATOM 0 HD1 PHE A 14 11.576 -18.164 -11.998 1.00 2.32 H new ATOM 0 HD2 PHE A 14 8.338 -17.907 -14.753 1.00 45.33 H new ATOM 0 HE1 PHE A 14 13.174 -18.032 -13.860 1.00 12.33 H new ATOM 0 HE2 PHE A 14 9.933 -17.776 -16.617 1.00 43.30 H new ATOM 0 HZ PHE A 14 12.356 -17.832 -16.173 1.00 74.04 H new ATOM 233 N SER A 15 9.863 -20.622 -10.786 1.00 14.30 N ATOM 234 CA SER A 15 10.860 -21.656 -10.538 1.00 3.11 C ATOM 235 C SER A 15 10.237 -23.045 -10.631 1.00 61.41 C ATOM 236 O SER A 15 10.911 -24.019 -10.966 1.00 43.34 O ATOM 237 CB SER A 15 11.496 -21.461 -9.160 1.00 11.00 C ATOM 238 OG SER A 15 12.610 -22.319 -8.986 1.00 71.33 O ATOM 0 H SER A 15 9.780 -19.929 -10.042 1.00 14.30 H new ATOM 0 HA SER A 15 11.633 -21.572 -11.302 1.00 3.11 H new ATOM 0 HB2 SER A 15 11.811 -20.424 -9.045 1.00 11.00 H new ATOM 0 HB3 SER A 15 10.757 -21.658 -8.384 1.00 11.00 H new ATOM 0 HG SER A 15 12.999 -22.174 -8.098 1.00 71.33 H new ATOM 244 N ALA A 16 8.945 -23.129 -10.331 1.00 50.24 N ATOM 245 CA ALA A 16 8.229 -24.397 -10.383 1.00 22.51 C ATOM 246 C ALA A 16 8.293 -25.007 -11.779 1.00 73.31 C ATOM 247 O ALA A 16 8.175 -26.221 -11.943 1.00 1.11 O ATOM 248 CB ALA A 16 6.782 -24.205 -9.954 1.00 41.33 C ATOM 0 H ALA A 16 8.373 -22.333 -10.049 1.00 50.24 H new ATOM 0 HA ALA A 16 8.712 -25.087 -9.691 1.00 22.51 H new ATOM 0 HB1 ALA A 16 6.260 -25.161 -9.998 1.00 41.33 H new ATOM 0 HB2 ALA A 16 6.753 -23.822 -8.934 1.00 41.33 H new ATOM 0 HB3 ALA A 16 6.296 -23.495 -10.622 1.00 41.33 H new ATOM 254 N GLY A 17 8.479 -24.157 -12.784 1.00 13.51 N ATOM 255 CA GLY A 17 8.554 -24.631 -14.153 1.00 55.23 C ATOM 256 C GLY A 17 9.653 -25.655 -14.353 1.00 0.01 C ATOM 257 O GLY A 17 9.617 -26.436 -15.304 1.00 12.44 O ATOM 0 H GLY A 17 8.579 -23.148 -12.674 1.00 13.51 H new ATOM 0 HA2 GLY A 17 7.597 -25.070 -14.435 1.00 55.23 H new ATOM 0 HA3 GLY A 17 8.725 -23.785 -14.818 1.00 55.23 H new ATOM 261 N GLN A 18 10.633 -25.651 -13.456 1.00 5.14 N ATOM 262 CA GLN A 18 11.749 -26.586 -13.540 1.00 4.42 C ATOM 263 C GLN A 18 11.450 -27.863 -12.762 1.00 55.13 C ATOM 264 O GLN A 18 11.824 -28.959 -13.179 1.00 62.04 O ATOM 265 CB GLN A 18 13.027 -25.937 -13.005 1.00 1.33 C ATOM 266 CG GLN A 18 13.408 -24.656 -13.729 1.00 44.21 C ATOM 267 CD GLN A 18 14.385 -23.807 -12.939 1.00 64.43 C ATOM 268 OE1 GLN A 18 15.344 -24.320 -12.361 1.00 43.13 O ATOM 269 NE2 GLN A 18 14.147 -22.501 -12.911 1.00 21.44 N ATOM 0 H GLN A 18 10.677 -25.011 -12.663 1.00 5.14 H new ATOM 0 HA GLN A 18 11.893 -26.846 -14.589 1.00 4.42 H new ATOM 0 HB2 GLN A 18 12.898 -25.721 -11.945 1.00 1.33 H new ATOM 0 HB3 GLN A 18 13.848 -26.649 -13.087 1.00 1.33 H new ATOM 0 HG2 GLN A 18 13.848 -24.906 -14.694 1.00 44.21 H new ATOM 0 HG3 GLN A 18 12.508 -24.075 -13.930 1.00 44.21 H new ATOM 0 HE21 GLN A 18 13.340 -22.119 -13.404 1.00 21.44 H new ATOM 0 HE22 GLN A 18 14.771 -21.880 -12.396 1.00 21.44 H new ATOM 278 N LYS A 19 10.772 -27.714 -11.629 1.00 73.41 N ATOM 279 CA LYS A 19 10.420 -28.856 -10.792 1.00 50.54 C ATOM 280 C LYS A 19 9.261 -29.639 -11.400 1.00 61.22 C ATOM 281 O LYS A 19 9.128 -30.843 -11.177 1.00 72.31 O ATOM 282 CB LYS A 19 10.049 -28.386 -9.384 1.00 31.12 C ATOM 283 CG LYS A 19 11.181 -27.676 -8.661 1.00 52.05 C ATOM 284 CD LYS A 19 10.763 -27.233 -7.269 1.00 71.42 C ATOM 285 CE LYS A 19 10.839 -28.380 -6.273 1.00 64.53 C ATOM 286 NZ LYS A 19 12.240 -28.650 -5.845 1.00 32.52 N ATOM 0 H LYS A 19 10.455 -26.814 -11.269 1.00 73.41 H new ATOM 0 HA LYS A 19 11.288 -29.513 -10.733 1.00 50.54 H new ATOM 0 HB2 LYS A 19 9.193 -27.715 -9.448 1.00 31.12 H new ATOM 0 HB3 LYS A 19 9.736 -29.247 -8.794 1.00 31.12 H new ATOM 0 HG2 LYS A 19 12.042 -28.341 -8.589 1.00 52.05 H new ATOM 0 HG3 LYS A 19 11.496 -26.808 -9.240 1.00 52.05 H new ATOM 0 HD2 LYS A 19 11.406 -26.418 -6.937 1.00 71.42 H new ATOM 0 HD3 LYS A 19 9.745 -26.844 -7.300 1.00 71.42 H new ATOM 0 HE2 LYS A 19 10.231 -28.144 -5.399 1.00 64.53 H new ATOM 0 HE3 LYS A 19 10.416 -29.279 -6.721 1.00 64.53 H new ATOM 0 HZ1 LYS A 19 12.242 -29.380 -5.104 1.00 32.52 H new ATOM 0 HZ2 LYS A 19 12.794 -28.982 -6.660 1.00 32.52 H new ATOM 0 HZ3 LYS A 19 12.663 -27.777 -5.471 1.00 32.52 H new ATOM 300 N LEU A 20 8.426 -28.950 -12.170 1.00 1.02 N ATOM 301 CA LEU A 20 7.279 -29.582 -12.812 1.00 33.23 C ATOM 302 C LEU A 20 7.617 -30.004 -14.238 1.00 32.31 C ATOM 303 O LEU A 20 6.742 -30.417 -14.998 1.00 52.41 O ATOM 304 CB LEU A 20 6.084 -28.627 -12.820 1.00 72.11 C ATOM 305 CG LEU A 20 4.761 -29.202 -12.311 1.00 65.00 C ATOM 306 CD1 LEU A 20 4.342 -30.399 -13.150 1.00 31.34 C ATOM 307 CD2 LEU A 20 4.878 -29.590 -10.844 1.00 62.43 C ATOM 0 H LEU A 20 8.522 -27.953 -12.365 1.00 1.02 H new ATOM 0 HA LEU A 20 7.020 -30.474 -12.241 1.00 33.23 H new ATOM 0 HB2 LEU A 20 6.336 -27.757 -12.214 1.00 72.11 H new ATOM 0 HB3 LEU A 20 5.935 -28.273 -13.840 1.00 72.11 H new ATOM 0 HG LEU A 20 3.993 -28.434 -12.403 1.00 65.00 H new ATOM 0 HD11 LEU A 20 3.399 -30.795 -12.773 1.00 31.34 H new ATOM 0 HD12 LEU A 20 4.217 -30.090 -14.188 1.00 31.34 H new ATOM 0 HD13 LEU A 20 5.109 -31.171 -13.091 1.00 31.34 H new ATOM 0 HD21 LEU A 20 3.928 -29.997 -10.498 1.00 62.43 H new ATOM 0 HD22 LEU A 20 5.659 -30.342 -10.728 1.00 62.43 H new ATOM 0 HD23 LEU A 20 5.131 -28.709 -10.254 1.00 62.43 H new