USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 175 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 8 GLN : amide:sc= -3.96! K(o=-8.1!,f=-4.3) USER MOD Set 1.2: A 12 MET CE :methyl -169:sc= -4.16! (180deg=-2.56) USER MOD Single : A 1 ARG N :NH3+ 148:sc= -0.017 (180deg=-0.844) USER MOD Single : A 2 GLN : amide:sc= -0.149 X(o=-0.15,f=-0.008) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.218) USER MOD Single : A 9 ASN : amide:sc= -1.15 X(o=-1.1,f=-1.3) USER MOD Single : A 13 LYS NZ :NH3+ -143:sc= 1.23 (180deg=-0.382) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.338 15.833 -3.006 1.00 0.00 N ATOM 2 CA ARG A 1 3.705 14.901 -3.984 1.00 0.00 C ATOM 3 C ARG A 1 3.151 13.672 -3.270 1.00 0.00 C ATOM 4 O ARG A 1 2.991 13.657 -2.066 1.00 0.00 O ATOM 5 CB ARG A 1 4.818 14.508 -4.956 1.00 0.00 C ATOM 6 CG ARG A 1 5.987 13.915 -4.177 1.00 0.00 C ATOM 7 CD ARG A 1 6.890 13.148 -5.137 1.00 0.00 C ATOM 8 NE ARG A 1 7.567 14.198 -5.945 1.00 0.00 N ATOM 9 CZ ARG A 1 7.848 13.977 -7.200 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.805 13.151 -7.519 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.169 14.582 -8.136 1.00 0.00 N ATOM 0 H1 ARG A 1 5.131 16.328 -3.462 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.635 16.528 -2.684 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.690 15.293 -2.190 1.00 0.00 H new ATOM 0 HA ARG A 1 2.867 15.366 -4.502 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.444 13.784 -5.680 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.148 15.381 -5.520 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.550 14.707 -3.683 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.619 13.251 -3.395 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.613 12.537 -4.597 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.313 12.474 -5.769 1.00 0.00 H new ATOM 0 HE ARG A 1 7.812 15.091 -5.518 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.335 12.677 -6.787 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.024 12.979 -8.500 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.419 15.227 -7.886 1.00 0.00 H new ATOM 0 HH22 ARG A 1 7.388 14.410 -9.117 1.00 0.00 H new ATOM 27 N GLN A 2 2.817 12.660 -4.016 1.00 0.00 N ATOM 28 CA GLN A 2 2.225 11.445 -3.410 1.00 0.00 C ATOM 29 C GLN A 2 2.994 10.191 -3.815 1.00 0.00 C ATOM 30 O GLN A 2 4.174 10.224 -4.097 1.00 0.00 O ATOM 31 CB GLN A 2 0.816 11.422 -3.991 1.00 0.00 C ATOM 32 CG GLN A 2 0.099 12.722 -3.633 1.00 0.00 C ATOM 33 CD GLN A 2 -0.324 12.672 -2.171 1.00 0.00 C ATOM 34 OE1 GLN A 2 0.042 13.524 -1.386 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.089 11.698 -1.771 1.00 0.00 N ATOM 0 H GLN A 2 2.931 12.625 -5.029 1.00 0.00 H new ATOM 0 HA GLN A 2 2.246 11.462 -2.320 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.859 11.304 -5.074 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.263 10.569 -3.599 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.757 13.574 -3.805 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.773 12.859 -4.272 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.394 10.985 -2.433 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.383 11.648 -0.796 1.00 0.00 H new ATOM 44 N ILE A 3 2.313 9.088 -3.804 1.00 0.00 N ATOM 45 CA ILE A 3 2.923 7.779 -4.140 1.00 0.00 C ATOM 46 C ILE A 3 3.906 7.353 -3.032 1.00 0.00 C ATOM 47 O ILE A 3 4.932 6.754 -3.284 1.00 0.00 O ATOM 48 CB ILE A 3 3.610 7.902 -5.508 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.562 7.697 -6.608 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.668 6.803 -5.664 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.298 8.491 -6.289 1.00 0.00 C ATOM 0 H ILE A 3 1.322 9.038 -3.567 1.00 0.00 H new ATOM 0 HA ILE A 3 2.161 7.002 -4.202 1.00 0.00 H new ATOM 0 HB ILE A 3 4.076 8.885 -5.584 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.966 8.015 -7.569 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.321 6.638 -6.698 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.150 6.898 -6.637 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.416 6.903 -4.877 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.191 5.826 -5.589 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.562 8.336 -7.078 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.886 8.153 -5.338 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.541 9.551 -6.223 1.00 0.00 H new ATOM 63 N LYS A 4 3.573 7.605 -1.798 1.00 0.00 N ATOM 64 CA LYS A 4 4.472 7.148 -0.696 1.00 0.00 C ATOM 65 C LYS A 4 3.707 6.124 0.122 1.00 0.00 C ATOM 66 O LYS A 4 4.188 5.054 0.435 1.00 0.00 O ATOM 67 CB LYS A 4 4.833 8.359 0.179 1.00 0.00 C ATOM 68 CG LYS A 4 4.081 9.596 -0.273 1.00 0.00 C ATOM 69 CD LYS A 4 4.804 10.166 -1.481 1.00 0.00 C ATOM 70 CE LYS A 4 6.095 10.815 -0.996 1.00 0.00 C ATOM 71 NZ LYS A 4 6.960 10.920 -2.204 1.00 0.00 N ATOM 0 H LYS A 4 2.731 8.100 -1.504 1.00 0.00 H new ATOM 0 HA LYS A 4 5.389 6.707 -1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.595 8.144 1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.906 8.542 0.129 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.051 9.345 -0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.040 10.332 0.530 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.021 9.378 -2.202 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.177 10.899 -1.989 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.903 11.797 -0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.571 10.213 -0.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.746 11.574 -2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.340 9.982 -2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.399 11.278 -3.003 1.00 0.00 H new ATOM 85 N ILE A 5 2.495 6.463 0.443 1.00 0.00 N ATOM 86 CA ILE A 5 1.630 5.552 1.216 1.00 0.00 C ATOM 87 C ILE A 5 0.345 5.270 0.430 1.00 0.00 C ATOM 88 O ILE A 5 -0.414 4.386 0.757 1.00 0.00 O ATOM 89 CB ILE A 5 1.329 6.307 2.509 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.634 7.635 2.185 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.632 6.584 3.260 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.819 7.364 1.788 1.00 0.00 C ATOM 0 H ILE A 5 2.063 7.353 0.195 1.00 0.00 H new ATOM 0 HA ILE A 5 2.097 4.587 1.414 1.00 0.00 H new ATOM 0 HB ILE A 5 0.673 5.699 3.132 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.669 8.297 3.050 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.156 8.143 1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.413 7.123 4.182 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.122 5.640 3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.291 7.187 2.635 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.315 8.307 1.557 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.842 6.718 0.911 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.336 6.874 2.613 1.00 0.00 H new ATOM 104 N TRP A 6 0.110 6.031 -0.600 1.00 0.00 N ATOM 105 CA TRP A 6 -1.091 5.879 -1.445 1.00 0.00 C ATOM 106 C TRP A 6 -1.438 4.415 -1.706 1.00 0.00 C ATOM 107 O TRP A 6 -2.037 3.752 -0.886 1.00 0.00 O ATOM 108 CB TRP A 6 -0.663 6.593 -2.736 1.00 0.00 C ATOM 109 CG TRP A 6 0.566 5.933 -3.322 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.737 5.646 -2.688 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.726 5.453 -4.675 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.603 5.064 -3.598 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.015 4.915 -4.834 1.00 0.00 C ATOM 114 CE3 TRP A 6 -0.130 5.454 -5.758 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.438 4.393 -6.050 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.275 4.924 -6.995 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.567 4.394 -7.139 1.00 0.00 C ATOM 0 H TRP A 6 0.733 6.782 -0.897 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.992 6.286 -0.987 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.477 6.568 -3.460 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.455 7.642 -2.527 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.954 5.840 -1.648 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.558 4.781 -3.380 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.122 5.867 -5.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.435 3.989 -6.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.406 4.924 -7.833 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.885 3.989 -8.088 1.00 0.00 H new ATOM 128 N PHE A 7 -1.061 3.905 -2.840 1.00 0.00 N ATOM 129 CA PHE A 7 -1.342 2.501 -3.163 1.00 0.00 C ATOM 130 C PHE A 7 -0.757 1.606 -2.070 1.00 0.00 C ATOM 131 O PHE A 7 -1.069 0.445 -1.985 1.00 0.00 O ATOM 132 CB PHE A 7 -0.705 2.312 -4.542 1.00 0.00 C ATOM 133 CG PHE A 7 0.791 2.129 -4.481 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.533 2.565 -3.380 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.436 1.525 -5.563 1.00 0.00 C ATOM 136 CE1 PHE A 7 2.915 2.395 -3.368 1.00 0.00 C ATOM 137 CE2 PHE A 7 2.820 1.353 -5.550 1.00 0.00 C ATOM 138 CZ PHE A 7 3.561 1.790 -4.452 1.00 0.00 C ATOM 0 H PHE A 7 -0.561 4.419 -3.565 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.399 2.237 -3.199 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.152 1.444 -5.027 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.934 3.177 -5.164 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.037 3.032 -2.542 1.00 0.00 H new ATOM 0 HD2 PHE A 7 0.860 1.190 -6.413 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.491 2.731 -2.519 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.316 0.883 -6.387 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.633 1.661 -4.438 1.00 0.00 H new ATOM 148 N GLN A 8 0.041 2.169 -1.188 1.00 0.00 N ATOM 149 CA GLN A 8 0.573 1.385 -0.063 1.00 0.00 C ATOM 150 C GLN A 8 -0.612 1.146 0.853 1.00 0.00 C ATOM 151 O GLN A 8 -0.772 0.095 1.436 1.00 0.00 O ATOM 152 CB GLN A 8 1.620 2.282 0.589 1.00 0.00 C ATOM 153 CG GLN A 8 1.417 2.306 2.099 1.00 0.00 C ATOM 154 CD GLN A 8 1.745 0.939 2.696 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.867 0.478 2.618 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.800 0.270 3.295 1.00 0.00 N ATOM 0 H GLN A 8 0.338 3.144 -1.214 1.00 0.00 H new ATOM 0 HA GLN A 8 1.026 0.429 -0.327 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.620 1.918 0.354 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.546 3.293 0.188 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.054 3.069 2.547 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.386 2.575 2.331 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.140 0.661 3.358 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.001 -0.644 3.701 1.00 0.00 H new ATOM 165 N ASN A 9 -1.472 2.128 0.937 1.00 0.00 N ATOM 166 CA ASN A 9 -2.690 1.972 1.776 1.00 0.00 C ATOM 167 C ASN A 9 -3.655 1.041 1.055 1.00 0.00 C ATOM 168 O ASN A 9 -4.448 0.346 1.654 1.00 0.00 O ATOM 169 CB ASN A 9 -3.269 3.368 1.926 1.00 0.00 C ATOM 170 CG ASN A 9 -2.612 4.081 3.103 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.258 4.388 4.085 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.347 4.359 3.042 1.00 0.00 N ATOM 0 H ASN A 9 -1.381 3.026 0.462 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.485 1.541 2.756 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.109 3.937 1.010 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.346 3.309 2.081 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.892 4.837 3.820 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.807 4.100 2.216 1.00 0.00 H new ATOM 179 N ARG A 10 -3.532 0.984 -0.226 1.00 0.00 N ATOM 180 CA ARG A 10 -4.352 0.048 -1.026 1.00 0.00 C ATOM 181 C ARG A 10 -3.549 -1.249 -1.095 1.00 0.00 C ATOM 182 O ARG A 10 -4.044 -2.308 -1.427 1.00 0.00 O ATOM 183 CB ARG A 10 -4.481 0.756 -2.373 1.00 0.00 C ATOM 184 CG ARG A 10 -3.553 0.131 -3.423 1.00 0.00 C ATOM 185 CD ARG A 10 -3.703 0.884 -4.744 1.00 0.00 C ATOM 186 NE ARG A 10 -4.977 0.382 -5.331 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.990 -0.104 -6.542 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.630 -1.342 -6.752 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.363 0.646 -7.543 1.00 0.00 N ATOM 0 H ARG A 10 -2.885 1.557 -0.768 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.342 -0.198 -0.642 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.513 0.700 -2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.241 1.813 -2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.519 0.174 -3.082 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.799 -0.922 -3.562 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.740 1.961 -4.582 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.860 0.690 -5.407 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.839 0.418 -4.787 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.339 -1.928 -5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.640 -1.722 -7.698 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.645 1.613 -7.379 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.373 0.266 -8.489 1.00 0.00 H new ATOM 203 N ARG A 11 -2.300 -1.141 -0.728 1.00 0.00 N ATOM 204 CA ARG A 11 -1.396 -2.307 -0.689 1.00 0.00 C ATOM 205 C ARG A 11 -1.596 -2.998 0.635 1.00 0.00 C ATOM 206 O ARG A 11 -1.783 -4.192 0.699 1.00 0.00 O ATOM 207 CB ARG A 11 0.013 -1.710 -0.751 1.00 0.00 C ATOM 208 CG ARG A 11 0.890 -2.533 -1.686 1.00 0.00 C ATOM 209 CD ARG A 11 2.357 -2.240 -1.381 1.00 0.00 C ATOM 210 NE ARG A 11 2.532 -0.807 -1.740 1.00 0.00 N ATOM 211 CZ ARG A 11 3.694 -0.234 -1.579 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.045 0.214 -0.405 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.508 -0.115 -2.593 1.00 0.00 N ATOM 0 H ARG A 11 -1.865 -0.263 -0.447 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.569 -3.022 -1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.036 -0.678 -1.100 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.452 -1.689 0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.684 -3.596 -1.557 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.666 -2.289 -2.724 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.587 -2.417 -0.330 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.019 -2.879 -1.965 1.00 0.00 H new ATOM 0 HE ARG A 11 1.746 -0.273 -2.111 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.411 0.117 0.388 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.953 0.661 -0.280 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.236 -0.470 -3.510 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.416 0.333 -2.468 1.00 0.00 H new ATOM 227 N MET A 12 -1.572 -2.241 1.701 1.00 0.00 N ATOM 228 CA MET A 12 -1.779 -2.850 3.032 1.00 0.00 C ATOM 229 C MET A 12 -2.996 -3.777 2.943 1.00 0.00 C ATOM 230 O MET A 12 -3.041 -4.837 3.533 1.00 0.00 O ATOM 231 CB MET A 12 -1.976 -1.688 4.003 1.00 0.00 C ATOM 232 CG MET A 12 -3.007 -0.737 3.465 1.00 0.00 C ATOM 233 SD MET A 12 -3.497 0.430 4.766 1.00 0.00 S ATOM 234 CE MET A 12 -1.847 1.027 5.213 1.00 0.00 C ATOM 0 H MET A 12 -1.418 -1.233 1.700 1.00 0.00 H new ATOM 0 HA MET A 12 -0.942 -3.457 3.377 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.291 -2.066 4.976 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.031 -1.166 4.154 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.605 -0.195 2.609 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.877 -1.290 3.112 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.908 1.611 6.131 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.182 0.177 5.367 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.456 1.652 4.410 1.00 0.00 H new ATOM 244 N LYS A 13 -3.948 -3.390 2.136 1.00 0.00 N ATOM 245 CA LYS A 13 -5.158 -4.226 1.882 1.00 0.00 C ATOM 246 C LYS A 13 -4.770 -5.501 1.128 1.00 0.00 C ATOM 247 O LYS A 13 -5.462 -5.917 0.219 1.00 0.00 O ATOM 248 CB LYS A 13 -5.995 -3.359 0.950 1.00 0.00 C ATOM 249 CG LYS A 13 -6.268 -2.044 1.623 1.00 0.00 C ATOM 250 CD LYS A 13 -6.960 -2.322 2.928 1.00 0.00 C ATOM 251 CE LYS A 13 -6.022 -2.049 4.078 1.00 0.00 C ATOM 252 NZ LYS A 13 -6.272 -0.628 4.447 1.00 0.00 N ATOM 0 H LYS A 13 -3.936 -2.505 1.629 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.665 -4.518 2.802 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.468 -3.199 0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.932 -3.861 0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.337 -1.503 1.793 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.891 -1.414 0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.849 -1.698 3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.294 -3.359 2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.221 -2.716 4.917 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.983 -2.205 3.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.375 -0.177 4.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.681 -0.125 3.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.935 -0.589 5.247 1.00 0.00 H new ATOM 266 N TRP A 14 -3.644 -6.087 1.432 1.00 0.00 N ATOM 267 CA TRP A 14 -3.210 -7.264 0.665 1.00 0.00 C ATOM 268 C TRP A 14 -3.210 -8.558 1.469 1.00 0.00 C ATOM 269 O TRP A 14 -3.828 -8.683 2.507 1.00 0.00 O ATOM 270 CB TRP A 14 -1.791 -6.904 0.269 1.00 0.00 C ATOM 271 CG TRP A 14 -1.755 -6.628 -1.156 1.00 0.00 C ATOM 272 CD1 TRP A 14 -2.218 -5.544 -1.767 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.231 -7.488 -2.137 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.975 -5.684 -3.134 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.356 -6.902 -3.400 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.654 -8.726 -2.007 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.897 -7.565 -4.539 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.194 -9.411 -3.121 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.311 -8.834 -4.400 1.00 0.00 C ATOM 0 H TRP A 14 -3.014 -5.794 2.179 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.886 -7.463 -0.167 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.453 -6.033 0.830 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.113 -7.722 0.512 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.698 -4.702 -1.290 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.218 -4.990 -3.841 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.557 -9.171 -1.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.991 -7.109 -5.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.254 -10.387 -3.008 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.048 -9.364 -5.270 1.00 0.00 H new ATOM 290 N LYS A 15 -2.510 -9.527 0.947 1.00 0.00 N ATOM 291 CA LYS A 15 -2.421 -10.859 1.595 1.00 0.00 C ATOM 292 C LYS A 15 -0.950 -11.221 1.849 1.00 0.00 C ATOM 293 O LYS A 15 -0.648 -12.226 2.462 1.00 0.00 O ATOM 294 CB LYS A 15 -3.048 -11.856 0.598 1.00 0.00 C ATOM 295 CG LYS A 15 -3.076 -11.280 -0.827 1.00 0.00 C ATOM 296 CD LYS A 15 -4.155 -10.192 -0.936 1.00 0.00 C ATOM 297 CE LYS A 15 -5.303 -10.689 -1.819 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.600 -9.556 -2.741 1.00 0.00 N ATOM 0 H LYS A 15 -1.984 -9.445 0.077 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.936 -10.876 2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.480 -12.786 0.605 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.062 -12.100 0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.101 -10.862 -1.078 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.277 -12.075 -1.545 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.530 -9.938 0.055 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.727 -9.283 -1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.016 -11.583 -2.372 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.176 -10.950 -1.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.378 -9.822 -3.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.877 -8.721 -2.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.753 -9.334 -3.302 1.00 0.00 H new ATOM 312 N LYS A 16 -0.032 -10.411 1.372 1.00 0.00 N ATOM 313 CA LYS A 16 1.419 -10.705 1.572 1.00 0.00 C ATOM 314 C LYS A 16 1.711 -11.020 3.044 1.00 0.00 C ATOM 315 O LYS A 16 2.330 -12.040 3.300 1.00 0.00 O ATOM 316 CB LYS A 16 2.149 -9.429 1.144 1.00 0.00 C ATOM 317 CG LYS A 16 2.895 -9.685 -0.172 1.00 0.00 C ATOM 318 CD LYS A 16 2.304 -8.816 -1.288 1.00 0.00 C ATOM 319 CE LYS A 16 3.366 -7.831 -1.787 1.00 0.00 C ATOM 320 NZ LYS A 16 2.642 -6.923 -2.720 1.00 0.00 N ATOM 321 OXT LYS A 16 1.311 -10.234 3.888 1.00 0.00 O ATOM 0 H LYS A 16 -0.230 -9.557 0.851 1.00 0.00 H new ATOM 0 HA LYS A 16 1.739 -11.574 0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.436 -8.614 1.018 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.851 -9.121 1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.955 -9.461 -0.048 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.821 -10.738 -0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.961 -9.445 -2.110 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.434 -8.273 -0.918 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.809 -7.276 -0.960 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.179 -8.351 -2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.305 -6.219 -3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.237 -7.478 -3.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.878 -6.437 -2.208 1.00 0.00 H new