USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 hydrogens (2 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 LYS N :NH3+ -166:sc= 0.0706 (180deg=0.0338) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 171:sc= -0.513 (180deg=-0.666) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -158:sc= -0.151 (180deg=-0.707) USER MOD Single : A 15 HIS : no HD1:sc= -3.65! C(o=-3.6!,f=-3.8!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.249 2.784 4.270 1.00 0.00 N ATOM 2 CA LYS A 1 -16.368 1.700 3.736 1.00 0.00 C ATOM 3 C LYS A 1 -16.489 1.630 2.210 1.00 0.00 C ATOM 4 O LYS A 1 -17.536 1.886 1.649 1.00 0.00 O ATOM 5 CB LYS A 1 -16.880 0.409 4.382 1.00 0.00 C ATOM 6 CG LYS A 1 -16.128 -0.792 3.803 1.00 0.00 C ATOM 7 CD LYS A 1 -14.841 -1.029 4.599 1.00 0.00 C ATOM 8 CE LYS A 1 -15.184 -1.631 5.964 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.868 -1.915 6.605 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.991 2.986 5.257 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.127 3.644 3.698 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.242 2.477 4.227 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.316 1.872 3.964 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.740 0.451 5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.950 0.301 4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.759 -1.680 3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.891 -0.613 2.754 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.180 -1.700 4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.304 -0.089 4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.773 -0.937 6.564 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.775 -2.541 5.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.023 -2.330 7.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.332 -2.583 6.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.330 -1.030 6.701 1.00 0.00 H new ATOM 25 N TRP A 2 -15.424 1.289 1.534 1.00 0.00 N ATOM 26 CA TRP A 2 -15.477 1.207 0.044 1.00 0.00 C ATOM 27 C TRP A 2 -14.454 0.202 -0.475 1.00 0.00 C ATOM 28 O TRP A 2 -14.003 -0.676 0.233 1.00 0.00 O ATOM 29 CB TRP A 2 -15.118 2.607 -0.454 1.00 0.00 C ATOM 30 CG TRP A 2 -15.846 3.635 0.346 1.00 0.00 C ATOM 31 CD1 TRP A 2 -15.389 4.181 1.492 1.00 0.00 C ATOM 32 CD2 TRP A 2 -17.141 4.250 0.084 1.00 0.00 C ATOM 33 NE1 TRP A 2 -16.319 5.097 1.954 1.00 0.00 N ATOM 34 CE2 TRP A 2 -17.417 5.174 1.120 1.00 0.00 C ATOM 35 CE3 TRP A 2 -18.092 4.098 -0.941 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -18.597 5.921 1.138 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -19.279 4.848 -0.926 1.00 0.00 C ATOM 38 CH2 TRP A 2 -19.532 5.757 0.111 1.00 0.00 C ATOM 0 H TRP A 2 -14.520 1.064 1.949 1.00 0.00 H new ATOM 0 HA TRP A 2 -16.458 0.882 -0.302 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.043 2.766 -0.374 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -15.377 2.704 -1.508 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.451 3.943 1.971 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.207 5.647 2.806 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -17.908 3.400 -1.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.786 6.620 1.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -20.002 4.724 -1.719 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -20.448 6.330 0.117 1.00 0.00 H new ATOM 49 N LYS A 3 -14.083 0.343 -1.711 1.00 0.00 N ATOM 50 CA LYS A 3 -13.077 -0.581 -2.309 1.00 0.00 C ATOM 51 C LYS A 3 -11.665 -0.076 -2.000 1.00 0.00 C ATOM 52 O LYS A 3 -10.803 -0.048 -2.855 1.00 0.00 O ATOM 53 CB LYS A 3 -13.346 -0.549 -3.815 1.00 0.00 C ATOM 54 CG LYS A 3 -14.451 -1.553 -4.159 1.00 0.00 C ATOM 55 CD LYS A 3 -14.506 -1.763 -5.676 1.00 0.00 C ATOM 56 CE LYS A 3 -15.595 -2.789 -6.010 1.00 0.00 C ATOM 57 NZ LYS A 3 -15.939 -2.545 -7.439 1.00 0.00 N ATOM 0 H LYS A 3 -14.434 1.064 -2.342 1.00 0.00 H new ATOM 0 HA LYS A 3 -13.152 -1.593 -1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.644 0.454 -4.121 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.436 -0.792 -4.363 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.262 -2.502 -3.658 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -15.412 -1.188 -3.798 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -14.715 -0.818 -6.177 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -13.540 -2.110 -6.041 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.236 -3.807 -5.860 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -16.467 -2.661 -5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -16.679 -3.212 -7.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -16.285 -1.571 -7.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.093 -2.682 -8.028 1.00 0.00 H new ATOM 71 N LEU A 4 -11.426 0.327 -0.781 1.00 0.00 N ATOM 72 CA LEU A 4 -10.073 0.836 -0.416 1.00 0.00 C ATOM 73 C LEU A 4 -9.080 -0.324 -0.302 1.00 0.00 C ATOM 74 O LEU A 4 -7.924 -0.133 0.009 1.00 0.00 O ATOM 75 CB LEU A 4 -10.261 1.527 0.938 1.00 0.00 C ATOM 76 CG LEU A 4 -10.541 0.479 2.018 1.00 0.00 C ATOM 77 CD1 LEU A 4 -9.510 0.614 3.138 1.00 0.00 C ATOM 78 CD2 LEU A 4 -11.943 0.698 2.593 1.00 0.00 C ATOM 0 H LEU A 4 -12.109 0.326 -0.023 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.672 1.517 -1.166 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.368 2.097 1.194 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.087 2.237 0.883 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.478 -0.517 1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.709 -0.132 3.907 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.510 0.460 2.733 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.575 1.611 3.574 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.142 -0.049 3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.005 1.695 3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.682 0.604 1.797 1.00 0.00 H new ATOM 90 N PHE A 5 -9.522 -1.526 -0.552 1.00 0.00 N ATOM 91 CA PHE A 5 -8.609 -2.693 -0.459 1.00 0.00 C ATOM 92 C PHE A 5 -7.601 -2.687 -1.603 1.00 0.00 C ATOM 93 O PHE A 5 -6.423 -2.916 -1.414 1.00 0.00 O ATOM 94 CB PHE A 5 -9.533 -3.900 -0.575 1.00 0.00 C ATOM 95 CG PHE A 5 -10.282 -4.098 0.720 1.00 0.00 C ATOM 96 CD1 PHE A 5 -9.588 -4.426 1.891 1.00 0.00 C ATOM 97 CD2 PHE A 5 -11.674 -3.953 0.749 1.00 0.00 C ATOM 98 CE1 PHE A 5 -10.287 -4.611 3.090 1.00 0.00 C ATOM 99 CE2 PHE A 5 -12.373 -4.137 1.947 1.00 0.00 C ATOM 100 CZ PHE A 5 -11.679 -4.466 3.118 1.00 0.00 C ATOM 0 H PHE A 5 -10.481 -1.748 -0.818 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.028 -2.691 0.463 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.237 -3.753 -1.394 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.953 -4.792 -0.810 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.514 -4.536 1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -12.209 -3.699 -0.154 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.752 -4.866 3.993 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.447 -4.025 1.969 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.218 -4.608 4.043 1.00 0.00 H new ATOM 110 N LYS A 6 -8.061 -2.435 -2.787 1.00 0.00 N ATOM 111 CA LYS A 6 -7.141 -2.422 -3.961 1.00 0.00 C ATOM 112 C LYS A 6 -6.144 -1.270 -3.849 1.00 0.00 C ATOM 113 O LYS A 6 -5.222 -1.157 -4.633 1.00 0.00 O ATOM 114 CB LYS A 6 -8.043 -2.239 -5.183 1.00 0.00 C ATOM 115 CG LYS A 6 -9.055 -3.384 -5.246 1.00 0.00 C ATOM 116 CD LYS A 6 -9.217 -3.844 -6.695 1.00 0.00 C ATOM 117 CE LYS A 6 -10.634 -4.378 -6.905 1.00 0.00 C ATOM 118 NZ LYS A 6 -11.483 -3.163 -7.051 1.00 0.00 N ATOM 0 H LYS A 6 -9.038 -2.236 -3.000 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.554 -3.338 -4.026 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.563 -1.283 -5.125 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.442 -2.220 -6.092 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.719 -4.215 -4.625 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.015 -3.057 -4.848 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.025 -3.014 -7.375 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.487 -4.620 -6.925 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.691 -5.009 -7.792 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.956 -4.986 -6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.440 -3.442 -7.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.536 -2.665 -6.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.067 -2.533 -7.766 1.00 0.00 H new ATOM 132 N LYS A 7 -6.311 -0.417 -2.879 1.00 0.00 N ATOM 133 CA LYS A 7 -5.360 0.719 -2.724 1.00 0.00 C ATOM 134 C LYS A 7 -4.550 0.565 -1.434 1.00 0.00 C ATOM 135 O LYS A 7 -3.670 1.350 -1.148 1.00 0.00 O ATOM 136 CB LYS A 7 -6.226 1.978 -2.680 1.00 0.00 C ATOM 137 CG LYS A 7 -5.674 3.000 -3.676 1.00 0.00 C ATOM 138 CD LYS A 7 -6.587 4.227 -3.717 1.00 0.00 C ATOM 139 CE LYS A 7 -7.096 4.437 -5.146 1.00 0.00 C ATOM 140 NZ LYS A 7 -6.128 5.383 -5.769 1.00 0.00 N ATOM 0 H LYS A 7 -7.061 -0.456 -2.189 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.640 0.761 -3.541 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.259 1.733 -2.926 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.229 2.397 -1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.665 3.295 -3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.604 2.554 -4.668 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.428 4.091 -3.036 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.043 5.110 -3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.134 3.495 -5.693 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.106 4.848 -5.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.412 5.574 -6.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.118 6.273 -5.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.177 4.963 -5.760 1.00 0.00 H new ATOM 154 N ILE A 8 -4.827 -0.447 -0.659 1.00 0.00 N ATOM 155 CA ILE A 8 -4.053 -0.648 0.601 1.00 0.00 C ATOM 156 C ILE A 8 -2.606 -1.018 0.252 1.00 0.00 C ATOM 157 O ILE A 8 -1.716 -0.944 1.075 1.00 0.00 O ATOM 158 CB ILE A 8 -4.789 -1.791 1.328 1.00 0.00 C ATOM 159 CG1 ILE A 8 -5.661 -1.216 2.456 1.00 0.00 C ATOM 160 CG2 ILE A 8 -3.788 -2.783 1.938 1.00 0.00 C ATOM 161 CD1 ILE A 8 -6.327 0.094 2.013 1.00 0.00 C ATOM 0 H ILE A 8 -5.552 -1.141 -0.841 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.998 0.241 1.230 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.411 -2.310 0.599 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.425 -1.941 2.737 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.049 -1.038 3.340 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.330 -3.581 2.446 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.171 -3.210 1.147 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.152 -2.264 2.654 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.939 0.484 2.826 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.559 0.823 1.755 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.956 -0.094 1.143 1.00 0.00 H new ATOM 173 N GLY A 9 -2.374 -1.414 -0.969 1.00 0.00 N ATOM 174 CA GLY A 9 -0.994 -1.789 -1.386 1.00 0.00 C ATOM 175 C GLY A 9 -0.355 -0.623 -2.145 1.00 0.00 C ATOM 176 O GLY A 9 0.123 -0.777 -3.252 1.00 0.00 O ATOM 0 H GLY A 9 -3.083 -1.494 -1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.394 -2.040 -0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.022 -2.676 -2.018 1.00 0.00 H new ATOM 180 N ILE A 10 -0.344 0.543 -1.559 1.00 0.00 N ATOM 181 CA ILE A 10 0.262 1.720 -2.245 1.00 0.00 C ATOM 182 C ILE A 10 1.139 2.495 -1.270 1.00 0.00 C ATOM 183 O ILE A 10 2.220 2.942 -1.599 1.00 0.00 O ATOM 184 CB ILE A 10 -0.922 2.565 -2.692 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.424 3.782 -3.474 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.683 3.033 -1.459 1.00 0.00 C ATOM 187 CD1 ILE A 10 -1.596 4.417 -4.223 1.00 0.00 C ATOM 0 H ILE A 10 -0.729 0.732 -0.634 1.00 0.00 H new ATOM 0 HA ILE A 10 0.896 1.434 -3.084 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.575 1.973 -3.333 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.023 4.507 -2.794 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.353 3.483 -4.178 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.535 3.640 -1.766 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.037 2.167 -0.900 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.022 3.627 -0.828 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.244 5.285 -4.781 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.023 3.690 -4.914 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.358 4.730 -3.509 1.00 0.00 H new ATOM 199 N GLY A 11 0.684 2.639 -0.068 1.00 0.00 N ATOM 200 CA GLY A 11 1.494 3.363 0.950 1.00 0.00 C ATOM 201 C GLY A 11 2.681 2.491 1.303 1.00 0.00 C ATOM 202 O GLY A 11 3.803 2.943 1.424 1.00 0.00 O ATOM 0 H GLY A 11 -0.215 2.288 0.261 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.829 4.324 0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.896 3.571 1.837 1.00 0.00 H new ATOM 206 N LYS A 12 2.430 1.230 1.436 1.00 0.00 N ATOM 207 CA LYS A 12 3.519 0.272 1.746 1.00 0.00 C ATOM 208 C LYS A 12 4.316 0.010 0.470 1.00 0.00 C ATOM 209 O LYS A 12 5.423 -0.493 0.497 1.00 0.00 O ATOM 210 CB LYS A 12 2.805 -0.995 2.220 1.00 0.00 C ATOM 211 CG LYS A 12 3.824 -2.118 2.420 1.00 0.00 C ATOM 212 CD LYS A 12 3.180 -3.459 2.064 1.00 0.00 C ATOM 213 CE LYS A 12 3.467 -3.793 0.597 1.00 0.00 C ATOM 214 NZ LYS A 12 2.220 -3.428 -0.132 1.00 0.00 N ATOM 0 H LYS A 12 1.504 0.812 1.342 1.00 0.00 H new ATOM 0 HA LYS A 12 4.217 0.636 2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.278 -0.799 3.154 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.056 -1.297 1.488 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.699 -1.945 1.794 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.169 -2.131 3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.572 -4.245 2.710 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.104 -3.414 2.234 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.322 -3.229 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.703 -4.850 0.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.179 -3.947 -1.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.393 -3.676 0.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.216 -2.405 -0.322 1.00 0.00 H new ATOM 228 N PHE A 13 3.754 0.368 -0.650 1.00 0.00 N ATOM 229 CA PHE A 13 4.458 0.166 -1.943 1.00 0.00 C ATOM 230 C PHE A 13 5.824 0.824 -1.876 1.00 0.00 C ATOM 231 O PHE A 13 6.771 0.394 -2.502 1.00 0.00 O ATOM 232 CB PHE A 13 3.574 0.853 -2.992 1.00 0.00 C ATOM 233 CG PHE A 13 3.310 -0.084 -4.148 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.218 -1.108 -4.440 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.155 0.071 -4.929 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.975 -1.978 -5.509 1.00 0.00 C ATOM 237 CE2 PHE A 13 1.912 -0.801 -5.998 1.00 0.00 C ATOM 238 CZ PHE A 13 2.821 -1.825 -6.288 1.00 0.00 C ATOM 0 H PHE A 13 2.831 0.795 -0.724 1.00 0.00 H new ATOM 0 HA PHE A 13 4.613 -0.886 -2.181 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.631 1.158 -2.539 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.062 1.758 -3.353 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.108 -1.227 -3.839 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.454 0.862 -4.706 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.677 -2.767 -5.733 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.022 -0.683 -6.599 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.633 -2.497 -7.112 1.00 0.00 H new ATOM 248 N LEU A 14 5.932 1.858 -1.105 1.00 0.00 N ATOM 249 CA LEU A 14 7.246 2.538 -0.979 1.00 0.00 C ATOM 250 C LEU A 14 8.211 1.619 -0.253 1.00 0.00 C ATOM 251 O LEU A 14 9.400 1.620 -0.502 1.00 0.00 O ATOM 252 CB LEU A 14 6.977 3.822 -0.191 1.00 0.00 C ATOM 253 CG LEU A 14 7.359 5.038 -1.046 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.879 4.831 -2.488 1.00 0.00 C ATOM 255 CD2 LEU A 14 6.702 6.294 -0.469 1.00 0.00 C ATOM 0 H LEU A 14 5.173 2.264 -0.557 1.00 0.00 H new ATOM 0 HA LEU A 14 7.697 2.776 -1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.925 3.876 0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.552 3.820 0.735 1.00 0.00 H new ATOM 0 HG LEU A 14 8.443 5.154 -1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.153 5.697 -3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.347 3.938 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.796 4.710 -2.497 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.973 7.158 -1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.619 6.173 -0.474 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.046 6.447 0.554 1.00 0.00 H new ATOM 267 N HIS A 15 7.700 0.799 0.609 1.00 0.00 N ATOM 268 CA HIS A 15 8.586 -0.160 1.310 1.00 0.00 C ATOM 269 C HIS A 15 9.236 -1.039 0.255 1.00 0.00 C ATOM 270 O HIS A 15 10.303 -1.589 0.445 1.00 0.00 O ATOM 271 CB HIS A 15 7.671 -0.978 2.222 1.00 0.00 C ATOM 272 CG HIS A 15 6.908 -0.054 3.130 1.00 0.00 C ATOM 273 ND1 HIS A 15 7.112 1.317 3.128 1.00 0.00 N ATOM 274 CD2 HIS A 15 5.942 -0.289 4.077 1.00 0.00 C ATOM 275 CE1 HIS A 15 6.287 1.850 4.048 1.00 0.00 C ATOM 276 NE2 HIS A 15 5.551 0.914 4.655 1.00 0.00 N ATOM 0 H HIS A 15 6.712 0.749 0.859 1.00 0.00 H new ATOM 0 HA HIS A 15 9.373 0.317 1.894 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.979 -1.570 1.623 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.261 -1.679 2.812 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.546 -1.260 4.334 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.227 2.905 4.269 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.853 1.052 5.385 1.00 0.00 H new ATOM 284 N SER A 16 8.601 -1.142 -0.877 1.00 0.00 N ATOM 285 CA SER A 16 9.175 -1.951 -1.980 1.00 0.00 C ATOM 286 C SER A 16 10.282 -1.149 -2.650 1.00 0.00 C ATOM 287 O SER A 16 11.296 -1.681 -3.057 1.00 0.00 O ATOM 288 CB SER A 16 8.017 -2.198 -2.943 1.00 0.00 C ATOM 289 OG SER A 16 8.120 -3.513 -3.475 1.00 0.00 O ATOM 0 H SER A 16 7.706 -0.698 -1.085 1.00 0.00 H new ATOM 0 HA SER A 16 9.608 -2.892 -1.641 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.066 -2.077 -2.425 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.037 -1.465 -3.749 1.00 0.00 H new ATOM 0 HG SER A 16 7.377 -3.675 -4.093 1.00 0.00 H new ATOM 295 N ALA A 17 10.104 0.135 -2.742 1.00 0.00 N ATOM 296 CA ALA A 17 11.159 0.982 -3.359 1.00 0.00 C ATOM 297 C ALA A 17 12.379 0.986 -2.448 1.00 0.00 C ATOM 298 O ALA A 17 13.491 1.231 -2.870 1.00 0.00 O ATOM 299 CB ALA A 17 10.553 2.382 -3.467 1.00 0.00 C ATOM 0 H ALA A 17 9.276 0.635 -2.418 1.00 0.00 H new ATOM 0 HA ALA A 17 11.475 0.620 -4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.280 3.060 -3.915 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.659 2.345 -4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.287 2.741 -2.473 1.00 0.00 H new ATOM 305 N LYS A 18 12.173 0.690 -1.199 1.00 0.00 N ATOM 306 CA LYS A 18 13.315 0.646 -0.249 1.00 0.00 C ATOM 307 C LYS A 18 14.133 -0.609 -0.516 1.00 0.00 C ATOM 308 O LYS A 18 15.347 -0.585 -0.572 1.00 0.00 O ATOM 309 CB LYS A 18 12.681 0.594 1.141 1.00 0.00 C ATOM 310 CG LYS A 18 13.453 1.515 2.088 1.00 0.00 C ATOM 311 CD LYS A 18 12.476 2.450 2.802 1.00 0.00 C ATOM 312 CE LYS A 18 11.440 1.618 3.561 1.00 0.00 C ATOM 313 NZ LYS A 18 10.630 2.606 4.327 1.00 0.00 N ATOM 0 H LYS A 18 11.262 0.476 -0.794 1.00 0.00 H new ATOM 0 HA LYS A 18 13.982 1.503 -0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.637 0.902 1.088 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.693 -0.428 1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.005 0.923 2.818 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.186 2.096 1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.015 3.098 3.493 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.980 3.097 2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.816 1.045 2.875 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.921 0.902 4.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.898 2.107 4.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.248 3.132 4.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.177 3.270 3.667 1.00 0.00 H new ATOM 327 N LYS A 19 13.461 -1.701 -0.698 1.00 0.00 N ATOM 328 CA LYS A 19 14.163 -2.982 -0.985 1.00 0.00 C ATOM 329 C LYS A 19 14.423 -3.105 -2.487 1.00 0.00 C ATOM 330 O LYS A 19 14.910 -4.109 -2.966 1.00 0.00 O ATOM 331 CB LYS A 19 13.212 -4.078 -0.494 1.00 0.00 C ATOM 332 CG LYS A 19 11.977 -4.144 -1.396 1.00 0.00 C ATOM 333 CD LYS A 19 11.388 -5.556 -1.352 1.00 0.00 C ATOM 334 CE LYS A 19 10.963 -5.977 -2.761 1.00 0.00 C ATOM 335 NZ LYS A 19 9.845 -6.941 -2.557 1.00 0.00 N ATOM 0 H LYS A 19 12.444 -1.767 -0.661 1.00 0.00 H new ATOM 0 HA LYS A 19 15.133 -3.050 -0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.723 -5.041 -0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.911 -3.876 0.534 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.234 -3.418 -1.067 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.246 -3.883 -2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.125 -6.256 -0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.531 -5.583 -0.679 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.640 -5.118 -3.349 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.789 -6.440 -3.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.501 -7.274 -3.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.183 -7.752 -2.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.070 -6.471 -2.048 1.00 0.00 H new ATOM 349 N PHE A 20 14.107 -2.080 -3.228 1.00 0.00 N ATOM 350 CA PHE A 20 14.332 -2.107 -4.693 1.00 0.00 C ATOM 351 C PHE A 20 15.720 -2.682 -5.016 1.00 0.00 C ATOM 352 O PHE A 20 16.524 -2.904 -4.133 1.00 0.00 O ATOM 353 CB PHE A 20 14.234 -0.634 -5.091 1.00 0.00 C ATOM 354 CG PHE A 20 15.552 0.065 -4.829 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.284 -0.215 -3.664 1.00 0.00 C ATOM 356 CD2 PHE A 20 16.040 0.992 -5.753 1.00 0.00 C ATOM 357 CE1 PHE A 20 17.501 0.437 -3.431 1.00 0.00 C ATOM 358 CE2 PHE A 20 17.257 1.642 -5.521 1.00 0.00 C ATOM 359 CZ PHE A 20 17.988 1.365 -4.359 1.00 0.00 C ATOM 0 H PHE A 20 13.698 -1.216 -2.873 1.00 0.00 H new ATOM 0 HA PHE A 20 13.621 -2.736 -5.229 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.973 -0.551 -6.146 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.438 -0.149 -4.526 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.909 -0.932 -2.949 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.476 1.207 -6.649 1.00 0.00 H new ATOM 0 HE1 PHE A 20 18.064 0.224 -2.535 1.00 0.00 H new ATOM 0 HE2 PHE A 20 17.633 2.357 -6.238 1.00 0.00 H new ATOM 0 HZ PHE A 20 18.927 1.867 -4.179 1.00 0.00 H new HETATM 369 N NH2 A 21 16.036 -2.929 -6.259 1.00 0.00 N TER 372 NH2 A 21