USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 hydrogens (3 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 1 MET CE :methyl 162:sc= -0.0844 (180deg=-0.557) USER MOD Single : A 5 THR OG1 : rot -32:sc= 0.428 USER MOD Single : A 7 GLN : amide:sc= -0.667 X(o=-0.67,f=-0.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.514 K(o=-0.51,f=-1.2) USER MOD Single : A 15 LYS NZ :NH3+ 147:sc= -0.0746 (180deg=-0.422) USER MOD Single : A 16 HIS : no HD1:sc=-0.00627 X(o=-0.0063,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -167:sc= -0.0166 (180deg=-0.206) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.458 -2.881 -5.597 1.00 0.00 C HETATM 2 O ACE A 0 6.515 -3.444 -5.313 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.159 -3.638 -5.608 1.00 0.00 C HETATM 0 H1 ACE A 0 3.472 -3.192 -4.888 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.720 -3.593 -6.605 1.00 0.00 H new HETATM 0 H3 ACE A 0 4.342 -4.678 -5.339 1.00 0.00 H new ATOM 7 N MET A 1 5.386 -1.591 -5.908 1.00 0.00 N ATOM 8 CA MET A 1 6.572 -0.742 -5.935 1.00 0.00 C ATOM 9 C MET A 1 6.867 -0.176 -4.550 1.00 0.00 C ATOM 10 O MET A 1 5.963 0.277 -3.848 1.00 0.00 O ATOM 11 CB MET A 1 6.384 0.399 -6.938 1.00 0.00 C ATOM 12 CG MET A 1 7.596 1.311 -7.057 1.00 0.00 C ATOM 13 SD MET A 1 9.077 0.437 -7.599 1.00 0.00 S ATOM 14 CE MET A 1 8.560 -0.135 -9.216 1.00 0.00 C ATOM 0 H MET A 1 4.518 -1.110 -6.145 1.00 0.00 H new ATOM 0 HA MET A 1 7.420 -1.353 -6.245 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.160 -0.023 -7.918 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.520 0.994 -6.641 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.374 2.112 -7.762 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.789 1.779 -6.092 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.437 -0.406 -9.804 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.915 -1.006 -9.105 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.013 0.659 -9.725 1.00 0.00 H new ATOM 24 N ASP A 2 8.140 -0.204 -4.163 1.00 0.00 N ATOM 25 CA ASP A 2 8.557 0.308 -2.863 1.00 0.00 C ATOM 26 C ASP A 2 10.069 0.495 -2.818 1.00 0.00 C ATOM 27 O ASP A 2 10.778 0.034 -3.711 1.00 0.00 O ATOM 28 CB ASP A 2 8.112 -0.641 -1.748 1.00 0.00 C ATOM 29 CG ASP A 2 8.624 -2.052 -1.953 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.848 -2.900 -2.441 1.00 0.00 O ATOM 31 OD2 ASP A 2 9.802 -2.309 -1.627 1.00 0.00 O ATOM 0 H ASP A 2 8.900 -0.576 -4.732 1.00 0.00 H new ATOM 0 HA ASP A 2 8.083 1.277 -2.711 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.468 -0.264 -0.789 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.023 -0.656 -1.700 1.00 0.00 H new ATOM 36 N TRP A 3 10.551 1.167 -1.773 1.00 0.00 N ATOM 37 CA TRP A 3 11.982 1.427 -1.613 1.00 0.00 C ATOM 38 C TRP A 3 12.511 2.282 -2.751 1.00 0.00 C ATOM 39 O TRP A 3 12.693 3.493 -2.623 1.00 0.00 O ATOM 40 CB TRP A 3 12.783 0.116 -1.570 1.00 0.00 C ATOM 41 CG TRP A 3 14.258 0.315 -1.807 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.039 -0.266 -2.765 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.114 1.182 -1.077 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.336 0.176 -2.651 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.404 1.073 -1.620 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.899 2.030 -0.011 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.483 1.797 -1.116 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.961 2.755 0.494 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.243 2.634 -0.060 1.00 0.00 C ATOM 0 H TRP A 3 9.970 1.542 -1.023 1.00 0.00 H new ATOM 0 HA TRP A 3 12.105 1.958 -0.669 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.638 -0.359 -0.600 1.00 0.00 H new ATOM 0 HB3 TRP A 3 12.389 -0.568 -2.322 1.00 0.00 H new ATOM 0 HD1 TRP A 3 14.689 -0.970 -3.505 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.118 -0.116 -3.238 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.915 2.126 0.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.471 1.701 -1.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.801 3.424 1.327 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.056 3.212 0.354 1.00 0.00 H new ATOM 60 N GLY A 4 12.749 1.616 -3.864 1.00 0.00 N ATOM 61 CA GLY A 4 13.280 2.249 -5.039 1.00 0.00 C ATOM 62 C GLY A 4 13.496 1.210 -6.121 1.00 0.00 C ATOM 63 O GLY A 4 13.417 1.500 -7.315 1.00 0.00 O ATOM 0 H GLY A 4 12.576 0.617 -3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.594 3.019 -5.392 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.222 2.745 -4.803 1.00 0.00 H new ATOM 67 N THR A 5 13.764 -0.011 -5.665 1.00 0.00 N ATOM 68 CA THR A 5 13.977 -1.162 -6.532 1.00 0.00 C ATOM 69 C THR A 5 13.878 -2.447 -5.705 1.00 0.00 C ATOM 70 O THR A 5 14.371 -3.502 -6.102 1.00 0.00 O ATOM 71 CB THR A 5 15.353 -1.108 -7.229 1.00 0.00 C ATOM 72 OG1 THR A 5 15.626 0.224 -7.683 1.00 0.00 O ATOM 73 CG2 THR A 5 15.401 -2.062 -8.414 1.00 0.00 C ATOM 0 H THR A 5 13.840 -0.229 -4.672 1.00 0.00 H new ATOM 0 HA THR A 5 13.208 -1.146 -7.304 1.00 0.00 H new ATOM 0 HB THR A 5 16.108 -1.410 -6.503 1.00 0.00 H new ATOM 0 HG1 THR A 5 14.785 0.666 -7.925 1.00 0.00 H new ATOM 0 HG21 THR A 5 16.381 -2.005 -8.888 1.00 0.00 H new ATOM 0 HG22 THR A 5 15.224 -3.081 -8.069 1.00 0.00 H new ATOM 0 HG23 THR A 5 14.633 -1.785 -9.136 1.00 0.00 H new ATOM 81 N LEU A 6 13.224 -2.337 -4.547 1.00 0.00 N ATOM 82 CA LEU A 6 13.053 -3.463 -3.630 1.00 0.00 C ATOM 83 C LEU A 6 11.605 -3.928 -3.611 1.00 0.00 C ATOM 84 O LEU A 6 10.808 -3.548 -4.470 1.00 0.00 O ATOM 85 CB LEU A 6 13.454 -3.040 -2.215 1.00 0.00 C ATOM 86 CG LEU A 6 13.932 -4.158 -1.290 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.404 -3.969 -0.959 1.00 0.00 C ATOM 88 CD2 LEU A 6 13.101 -4.181 -0.019 1.00 0.00 C ATOM 0 H LEU A 6 12.800 -1.469 -4.221 1.00 0.00 H new ATOM 0 HA LEU A 6 13.686 -4.281 -3.972 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.246 -2.295 -2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.600 -2.550 -1.748 1.00 0.00 H new ATOM 0 HG LEU A 6 13.809 -5.113 -1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.734 -4.771 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.989 -3.991 -1.878 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.545 -3.009 -0.462 1.00 0.00 H new ATOM 0 HD21 LEU A 6 13.452 -4.982 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 6 13.199 -3.226 0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 6 12.054 -4.351 -0.272 1.00 0.00 H new ATOM 100 N GLN A 7 11.272 -4.754 -2.627 1.00 0.00 N ATOM 101 CA GLN A 7 9.922 -5.252 -2.479 1.00 0.00 C ATOM 102 C GLN A 7 9.573 -5.407 -1.004 1.00 0.00 C ATOM 103 O GLN A 7 8.629 -4.784 -0.520 1.00 0.00 O ATOM 104 CB GLN A 7 9.766 -6.578 -3.231 1.00 0.00 C ATOM 105 CG GLN A 7 8.772 -7.539 -2.602 1.00 0.00 C ATOM 106 CD GLN A 7 7.334 -7.083 -2.752 1.00 0.00 C ATOM 107 OE1 GLN A 7 6.686 -7.364 -3.760 1.00 0.00 O ATOM 108 NE2 GLN A 7 6.823 -6.386 -1.745 1.00 0.00 N ATOM 0 H GLN A 7 11.926 -5.091 -1.920 1.00 0.00 H new ATOM 0 HA GLN A 7 9.227 -4.533 -2.912 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.453 -6.368 -4.254 1.00 0.00 H new ATOM 0 HB3 GLN A 7 10.739 -7.066 -3.289 1.00 0.00 H new ATOM 0 HG2 GLN A 7 8.886 -8.522 -3.059 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.004 -7.651 -1.543 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.396 -6.175 -0.928 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.857 -6.061 -1.788 1.00 0.00 H new ATOM 117 N THR A 8 10.334 -6.234 -0.290 1.00 0.00 N ATOM 118 CA THR A 8 10.086 -6.436 1.130 1.00 0.00 C ATOM 119 C THR A 8 10.270 -5.133 1.879 1.00 0.00 C ATOM 120 O THR A 8 11.356 -4.812 2.362 1.00 0.00 O ATOM 121 CB THR A 8 10.992 -7.528 1.734 1.00 0.00 C ATOM 122 OG1 THR A 8 10.913 -7.497 3.164 1.00 0.00 O ATOM 123 CG2 THR A 8 12.438 -7.344 1.295 1.00 0.00 C ATOM 0 H THR A 8 11.117 -6.767 -0.668 1.00 0.00 H new ATOM 0 HA THR A 8 9.056 -6.777 1.234 1.00 0.00 H new ATOM 0 HB THR A 8 10.643 -8.495 1.372 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.490 -8.195 3.539 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.054 -8.128 1.736 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.499 -7.403 0.208 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.798 -6.370 1.626 1.00 0.00 H new ATOM 131 N ILE A 9 9.180 -4.390 1.967 1.00 0.00 N ATOM 132 CA ILE A 9 9.181 -3.093 2.605 1.00 0.00 C ATOM 133 C ILE A 9 7.793 -2.742 3.126 1.00 0.00 C ATOM 134 O ILE A 9 7.648 -2.130 4.186 1.00 0.00 O ATOM 135 CB ILE A 9 9.650 -2.044 1.582 1.00 0.00 C ATOM 136 CG1 ILE A 9 11.161 -1.832 1.685 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.898 -0.728 1.732 1.00 0.00 C ATOM 138 CD1 ILE A 9 11.609 -1.223 2.998 1.00 0.00 C ATOM 0 H ILE A 9 8.272 -4.672 1.597 1.00 0.00 H new ATOM 0 HA ILE A 9 9.859 -3.110 3.459 1.00 0.00 H new ATOM 0 HB ILE A 9 9.423 -2.428 0.587 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.662 -2.791 1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.484 -1.187 0.868 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.260 -0.016 0.991 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.832 -0.899 1.581 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.063 -0.327 2.732 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.693 -1.105 2.993 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.138 -0.248 3.127 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.319 -1.877 3.820 1.00 0.00 H new ATOM 150 N LEU A 10 6.784 -3.138 2.365 1.00 0.00 N ATOM 151 CA LEU A 10 5.396 -2.886 2.717 1.00 0.00 C ATOM 152 C LEU A 10 5.125 -1.402 2.778 1.00 0.00 C ATOM 153 O LEU A 10 5.472 -0.739 3.757 1.00 0.00 O ATOM 154 CB LEU A 10 5.072 -3.507 4.064 1.00 0.00 C ATOM 155 CG LEU A 10 3.835 -4.411 4.098 1.00 0.00 C ATOM 156 CD1 LEU A 10 2.577 -3.606 3.810 1.00 0.00 C ATOM 157 CD2 LEU A 10 3.977 -5.553 3.103 1.00 0.00 C ATOM 0 H LEU A 10 6.905 -3.643 1.487 1.00 0.00 H new ATOM 0 HA LEU A 10 4.766 -3.335 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.934 -4.089 4.392 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.934 -2.705 4.789 1.00 0.00 H new ATOM 0 HG LEU A 10 3.750 -4.837 5.098 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.709 -4.265 3.838 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.465 -2.825 4.562 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.655 -3.150 2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.088 -6.183 3.143 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.090 -5.148 2.097 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.855 -6.148 3.355 1.00 0.00 H new ATOM 169 N GLY A 11 4.510 -0.874 1.737 1.00 0.00 N ATOM 170 CA GLY A 11 4.220 0.530 1.733 1.00 0.00 C ATOM 171 C GLY A 11 2.748 0.815 1.943 1.00 0.00 C ATOM 172 O GLY A 11 2.261 1.895 1.608 1.00 0.00 O ATOM 0 H GLY A 11 4.212 -1.387 0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.798 1.020 2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.539 0.962 0.784 1.00 0.00 H new ATOM 176 N ARG A 12 2.040 -0.165 2.500 1.00 0.00 N ATOM 177 CA ARG A 12 0.611 -0.034 2.763 1.00 0.00 C ATOM 178 C ARG A 12 -0.157 0.266 1.479 1.00 0.00 C ATOM 179 O ARG A 12 -1.269 0.793 1.517 1.00 0.00 O ATOM 180 CB ARG A 12 0.351 1.068 3.796 1.00 0.00 C ATOM 181 CG ARG A 12 0.829 0.724 5.199 1.00 0.00 C ATOM 182 CD ARG A 12 2.346 0.774 5.307 1.00 0.00 C ATOM 183 NE ARG A 12 2.809 0.473 6.659 1.00 0.00 N ATOM 184 CZ ARG A 12 4.088 0.487 7.020 1.00 0.00 C ATOM 185 NH1 ARG A 12 5.029 0.785 6.133 1.00 0.00 N ATOM 186 NH2 ARG A 12 4.430 0.203 8.270 1.00 0.00 N ATOM 0 H ARG A 12 2.436 -1.063 2.779 1.00 0.00 H new ATOM 0 HA ARG A 12 0.258 -0.984 3.163 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.845 1.983 3.469 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.718 1.277 3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.391 1.421 5.913 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.478 -0.272 5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.783 0.061 4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.698 1.764 5.015 1.00 0.00 H new ATOM 0 HE ARG A 12 2.112 0.239 7.366 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.772 1.004 5.171 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.010 0.795 6.414 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.711 -0.027 8.956 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.412 0.214 8.545 1.00 0.00 H new ATOM 200 N VAL A 13 0.440 -0.082 0.344 1.00 0.00 N ATOM 201 CA VAL A 13 -0.188 0.150 -0.952 1.00 0.00 C ATOM 202 C VAL A 13 -1.100 -1.010 -1.338 1.00 0.00 C ATOM 203 O VAL A 13 -1.750 -0.981 -2.383 1.00 0.00 O ATOM 204 CB VAL A 13 0.865 0.353 -2.059 1.00 0.00 C ATOM 205 CG1 VAL A 13 1.705 1.589 -1.776 1.00 0.00 C ATOM 206 CG2 VAL A 13 1.747 -0.880 -2.193 1.00 0.00 C ATOM 0 H VAL A 13 1.357 -0.525 0.295 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.783 1.058 -0.856 1.00 0.00 H new ATOM 0 HB VAL A 13 0.345 0.503 -3.005 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.443 1.716 -2.568 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.060 2.466 -1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.215 1.471 -0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.484 -0.717 -2.980 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.259 -1.065 -1.249 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.131 -1.742 -2.447 1.00 0.00 H new ATOM 216 N ASN A 14 -1.142 -2.031 -0.487 1.00 0.00 N ATOM 217 CA ASN A 14 -1.974 -3.203 -0.738 1.00 0.00 C ATOM 218 C ASN A 14 -3.286 -3.114 0.035 1.00 0.00 C ATOM 219 O ASN A 14 -3.521 -2.154 0.768 1.00 0.00 O ATOM 220 CB ASN A 14 -1.225 -4.478 -0.350 1.00 0.00 C ATOM 221 CG ASN A 14 -0.835 -4.498 1.116 1.00 0.00 C ATOM 222 OD1 ASN A 14 0.242 -4.033 1.489 1.00 0.00 O ATOM 223 ND2 ASN A 14 -1.712 -5.037 1.954 1.00 0.00 N ATOM 0 H ASN A 14 -0.610 -2.070 0.382 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.203 -3.235 -1.803 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.850 -5.344 -0.568 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.328 -4.570 -0.963 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.505 -5.078 2.952 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.593 -5.410 1.600 1.00 0.00 H new ATOM 230 N LYS A 15 -4.136 -4.121 -0.135 1.00 0.00 N ATOM 231 CA LYS A 15 -5.424 -4.158 0.548 1.00 0.00 C ATOM 232 C LYS A 15 -5.247 -4.482 2.028 1.00 0.00 C ATOM 233 O LYS A 15 -5.485 -3.637 2.891 1.00 0.00 O ATOM 234 CB LYS A 15 -6.344 -5.193 -0.107 1.00 0.00 C ATOM 235 CG LYS A 15 -7.726 -5.267 0.524 1.00 0.00 C ATOM 236 CD LYS A 15 -8.603 -6.301 -0.166 1.00 0.00 C ATOM 237 CE LYS A 15 -8.076 -7.712 0.039 1.00 0.00 C ATOM 238 NZ LYS A 15 -8.008 -8.075 1.482 1.00 0.00 N ATOM 0 H LYS A 15 -3.956 -4.922 -0.740 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.880 -3.172 0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.450 -4.954 -1.165 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.874 -6.174 -0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.631 -5.517 1.581 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.204 -4.289 0.469 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.620 -6.232 0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.653 -6.082 -1.233 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.720 -8.420 -0.483 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.084 -7.797 -0.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.199 -9.091 1.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.060 -7.858 1.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.718 -7.530 2.011 1.00 0.00 H new ATOM 252 N HIS A 16 -4.825 -5.710 2.313 1.00 0.00 N ATOM 253 CA HIS A 16 -4.615 -6.146 3.690 1.00 0.00 C ATOM 254 C HIS A 16 -3.713 -7.376 3.735 1.00 0.00 C ATOM 255 O HIS A 16 -2.895 -7.526 4.643 1.00 0.00 O ATOM 256 CB HIS A 16 -5.955 -6.455 4.360 1.00 0.00 C ATOM 257 CG HIS A 16 -5.834 -6.813 5.809 1.00 0.00 C ATOM 258 ND1 HIS A 16 -5.920 -5.883 6.824 1.00 0.00 N ATOM 259 CD2 HIS A 16 -5.636 -8.010 6.414 1.00 0.00 C ATOM 260 CE1 HIS A 16 -5.779 -6.490 7.989 1.00 0.00 C ATOM 261 NE2 HIS A 16 -5.606 -7.779 7.767 1.00 0.00 N ATOM 0 H HIS A 16 -4.622 -6.420 1.610 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.126 -5.337 4.233 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.609 -5.588 4.262 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.435 -7.278 3.830 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.523 -8.966 5.924 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.802 -6.013 8.958 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.471 -8.490 8.486 1.00 0.00 H new ATOM 270 N SER A 17 -3.869 -8.253 2.747 1.00 0.00 N ATOM 271 CA SER A 17 -3.069 -9.471 2.672 1.00 0.00 C ATOM 272 C SER A 17 -2.763 -9.831 1.222 1.00 0.00 C ATOM 273 O SER A 17 -2.162 -10.868 0.944 1.00 0.00 O ATOM 274 CB SER A 17 -3.799 -10.629 3.354 1.00 0.00 C ATOM 275 OG SER A 17 -5.049 -10.881 2.737 1.00 0.00 O ATOM 0 H SER A 17 -4.542 -8.143 1.988 1.00 0.00 H new ATOM 0 HA SER A 17 -2.127 -9.290 3.190 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.182 -11.527 3.312 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.951 -10.396 4.408 1.00 0.00 H new ATOM 0 HG SER A 17 -5.494 -11.627 3.191 1.00 0.00 H new ATOM 281 N THR A 18 -3.182 -8.966 0.302 1.00 0.00 N ATOM 282 CA THR A 18 -2.949 -9.190 -1.120 1.00 0.00 C ATOM 283 C THR A 18 -1.455 -9.261 -1.418 1.00 0.00 C ATOM 284 O THR A 18 -1.040 -9.783 -2.454 1.00 0.00 O ATOM 285 CB THR A 18 -3.584 -8.073 -1.973 1.00 0.00 C ATOM 286 OG1 THR A 18 -4.963 -7.914 -1.622 1.00 0.00 O ATOM 287 CG2 THR A 18 -3.471 -8.390 -3.457 1.00 0.00 C ATOM 0 H THR A 18 -3.684 -8.104 0.517 1.00 0.00 H new ATOM 0 HA THR A 18 -3.416 -10.140 -1.379 1.00 0.00 H new ATOM 0 HB THR A 18 -3.046 -7.146 -1.773 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.359 -7.202 -2.166 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.926 -7.587 -4.036 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.420 -8.484 -3.730 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.986 -9.327 -3.669 1.00 0.00 H new ATOM 295 N SER A 19 -0.652 -8.736 -0.498 1.00 0.00 N ATOM 296 CA SER A 19 0.799 -8.736 -0.648 1.00 0.00 C ATOM 297 C SER A 19 1.324 -10.149 -0.884 1.00 0.00 C ATOM 298 O SER A 19 1.203 -11.018 -0.020 1.00 0.00 O ATOM 299 CB SER A 19 1.458 -8.137 0.595 1.00 0.00 C ATOM 300 OG SER A 19 2.870 -8.215 0.514 1.00 0.00 O ATOM 0 H SER A 19 -0.984 -8.303 0.364 1.00 0.00 H new ATOM 0 HA SER A 19 1.050 -8.126 -1.516 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.154 -7.096 0.705 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.112 -8.665 1.484 1.00 0.00 H new ATOM 0 HG SER A 19 3.266 -7.824 1.321 1.00 0.00 H new ATOM 306 N ILE A 20 1.905 -10.371 -2.059 1.00 0.00 N ATOM 307 CA ILE A 20 2.449 -11.677 -2.410 1.00 0.00 C ATOM 308 C ILE A 20 3.946 -11.743 -2.120 1.00 0.00 C ATOM 309 O ILE A 20 4.676 -10.777 -2.349 1.00 0.00 O ATOM 310 CB ILE A 20 2.203 -12.007 -3.898 1.00 0.00 C ATOM 311 CG1 ILE A 20 2.749 -13.396 -4.240 1.00 0.00 C ATOM 312 CG2 ILE A 20 2.836 -10.949 -4.789 1.00 0.00 C ATOM 313 CD1 ILE A 20 2.044 -14.523 -3.516 1.00 0.00 C ATOM 0 H ILE A 20 2.011 -9.662 -2.785 1.00 0.00 H new ATOM 0 HA ILE A 20 1.932 -12.414 -1.795 1.00 0.00 H new ATOM 0 HB ILE A 20 1.128 -12.009 -4.076 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.662 -13.556 -5.315 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.811 -13.429 -3.998 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.653 -11.197 -5.835 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.399 -9.976 -4.565 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.910 -10.915 -4.607 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.485 -15.476 -3.809 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.153 -14.388 -2.440 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.986 -14.518 -3.777 1.00 0.00 H new ATOM 325 N GLY A 21 4.396 -12.887 -1.613 1.00 0.00 N ATOM 326 CA GLY A 21 5.803 -13.057 -1.300 1.00 0.00 C ATOM 327 C GLY A 21 6.046 -14.194 -0.326 1.00 0.00 C ATOM 328 O GLY A 21 7.127 -14.783 -0.307 1.00 0.00 O ATOM 0 H GLY A 21 3.811 -13.699 -1.414 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.357 -13.246 -2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.193 -12.131 -0.878 1.00 0.00 H new ATOM 332 N LYS A 22 5.038 -14.501 0.485 1.00 0.00 N ATOM 333 CA LYS A 22 5.147 -15.574 1.467 1.00 0.00 C ATOM 334 C LYS A 22 4.598 -16.882 0.906 1.00 0.00 C ATOM 335 O LYS A 22 3.381 -17.124 1.052 1.00 0.00 O ATOM 336 CB LYS A 22 4.399 -15.199 2.748 1.00 0.00 C ATOM 337 CG LYS A 22 4.924 -13.936 3.410 1.00 0.00 C ATOM 338 CD LYS A 22 4.142 -13.603 4.672 1.00 0.00 C ATOM 339 CE LYS A 22 4.659 -12.333 5.329 1.00 0.00 C ATOM 340 NZ LYS A 22 6.088 -12.456 5.729 1.00 0.00 N ATOM 341 OXT LYS A 22 5.389 -17.655 0.326 1.00 0.00 O ATOM 0 H LYS A 22 4.137 -14.022 0.481 1.00 0.00 H new ATOM 0 HA LYS A 22 6.202 -15.715 1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.342 -15.066 2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.468 -16.026 3.455 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.978 -14.064 3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.859 -13.103 2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.087 -13.483 4.426 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.213 -14.433 5.375 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.546 -11.496 4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.054 -12.107 6.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.340 -11.670 6.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.233 -13.359 6.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.690 -12.425 4.881 1.00 0.00 H new TER 355 LYS A 22