USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 182 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+ 150:sc= -0.181 (180deg=-1.65!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0925 X(o=-0.092,f=-0.015) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.0739) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.348 1.407 1.030 1.00 0.00 N ATOM 2 CA LYS A 1 -16.009 1.051 0.479 1.00 0.00 C ATOM 3 C LYS A 1 -15.205 0.261 1.515 1.00 0.00 C ATOM 4 O LYS A 1 -15.546 0.220 2.680 1.00 0.00 O ATOM 5 CB LYS A 1 -15.335 2.392 0.180 1.00 0.00 C ATOM 6 CG LYS A 1 -15.337 3.264 1.439 1.00 0.00 C ATOM 7 CD LYS A 1 -16.189 4.513 1.195 1.00 0.00 C ATOM 8 CE LYS A 1 -15.772 5.620 2.166 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.011 5.953 2.924 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.671 2.301 0.608 1.00 0.00 H new ATOM 0 H2 LYS A 1 -18.028 0.653 0.805 1.00 0.00 H new ATOM 0 H3 LYS A 1 -17.281 1.516 2.062 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.080 0.425 -0.410 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.312 2.228 -0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.860 2.902 -0.628 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.733 2.700 2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.318 3.551 1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.067 4.853 0.167 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.245 4.277 1.329 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.979 5.282 2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.390 6.490 1.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.806 6.706 3.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.745 6.278 2.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.348 5.108 3.427 1.00 0.00 H new ATOM 25 N TRP A 2 -14.140 -0.366 1.102 1.00 0.00 N ATOM 26 CA TRP A 2 -13.320 -1.150 2.068 1.00 0.00 C ATOM 27 C TRP A 2 -12.033 -1.636 1.397 1.00 0.00 C ATOM 28 O TRP A 2 -11.567 -2.730 1.648 1.00 0.00 O ATOM 29 CB TRP A 2 -14.201 -2.336 2.462 1.00 0.00 C ATOM 30 CG TRP A 2 -14.607 -3.079 1.233 1.00 0.00 C ATOM 31 CD1 TRP A 2 -13.866 -4.031 0.622 1.00 0.00 C ATOM 32 CD2 TRP A 2 -15.831 -2.950 0.455 1.00 0.00 C ATOM 33 NE1 TRP A 2 -14.557 -4.494 -0.483 1.00 0.00 N ATOM 34 CE2 TRP A 2 -15.772 -3.857 -0.629 1.00 0.00 C ATOM 35 CE3 TRP A 2 -16.975 -2.140 0.581 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -16.811 -3.960 -1.554 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -18.023 -2.241 -0.349 1.00 0.00 C ATOM 38 CH2 TRP A 2 -17.940 -3.148 -1.415 1.00 0.00 C ATOM 0 H TRP A 2 -13.802 -0.370 0.140 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.022 -0.558 2.933 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.659 -2.997 3.138 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -15.084 -1.986 2.997 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -12.894 -4.374 0.944 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.211 -5.218 -1.113 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -17.048 -1.437 1.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -16.743 -4.662 -2.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.898 -1.616 -0.242 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -18.748 -3.219 -2.128 1.00 0.00 H new ATOM 49 N LYS A 3 -11.454 -0.831 0.547 1.00 0.00 N ATOM 50 CA LYS A 3 -10.197 -1.249 -0.137 1.00 0.00 C ATOM 51 C LYS A 3 -9.021 -0.411 0.368 1.00 0.00 C ATOM 52 O LYS A 3 -8.255 0.137 -0.400 1.00 0.00 O ATOM 53 CB LYS A 3 -10.447 -0.994 -1.623 1.00 0.00 C ATOM 54 CG LYS A 3 -10.395 -2.322 -2.378 1.00 0.00 C ATOM 55 CD LYS A 3 -9.792 -2.102 -3.766 1.00 0.00 C ATOM 56 CE LYS A 3 -10.695 -2.745 -4.820 1.00 0.00 C ATOM 57 NZ LYS A 3 -10.057 -2.418 -6.125 1.00 0.00 N ATOM 0 H LYS A 3 -11.797 0.097 0.297 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.947 -2.292 0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.418 -0.520 -1.764 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.697 -0.308 -2.018 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.798 -3.045 -1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.398 -2.740 -2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.686 -1.035 -3.964 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.793 -2.536 -3.814 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.766 -3.823 -4.674 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.709 -2.349 -4.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.620 -2.826 -6.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.009 -1.385 -6.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.096 -2.814 -6.150 1.00 0.00 H new ATOM 71 N LEU A 4 -8.876 -0.314 1.659 1.00 0.00 N ATOM 72 CA LEU A 4 -7.754 0.481 2.234 1.00 0.00 C ATOM 73 C LEU A 4 -6.499 -0.387 2.340 1.00 0.00 C ATOM 74 O LEU A 4 -5.425 0.089 2.649 1.00 0.00 O ATOM 75 CB LEU A 4 -8.250 0.909 3.617 1.00 0.00 C ATOM 76 CG LEU A 4 -7.199 1.784 4.303 1.00 0.00 C ATOM 77 CD1 LEU A 4 -7.357 3.235 3.843 1.00 0.00 C ATOM 78 CD2 LEU A 4 -7.394 1.708 5.820 1.00 0.00 C ATOM 0 H LEU A 4 -9.489 -0.753 2.345 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.486 1.340 1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.187 1.458 3.522 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.457 0.029 4.227 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.202 1.429 4.040 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.607 3.856 4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.224 3.291 2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.352 3.593 4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.648 2.330 6.314 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.391 2.065 6.077 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.282 0.675 6.150 1.00 0.00 H new ATOM 90 N PHE A 5 -6.625 -1.658 2.081 1.00 0.00 N ATOM 91 CA PHE A 5 -5.443 -2.553 2.163 1.00 0.00 C ATOM 92 C PHE A 5 -4.458 -2.220 1.040 1.00 0.00 C ATOM 93 O PHE A 5 -3.345 -2.707 1.009 1.00 0.00 O ATOM 94 CB PHE A 5 -6.020 -3.973 2.037 1.00 0.00 C ATOM 95 CG PHE A 5 -5.934 -4.476 0.610 1.00 0.00 C ATOM 96 CD1 PHE A 5 -6.392 -3.680 -0.447 1.00 0.00 C ATOM 97 CD2 PHE A 5 -5.401 -5.745 0.349 1.00 0.00 C ATOM 98 CE1 PHE A 5 -6.315 -4.151 -1.763 1.00 0.00 C ATOM 99 CE2 PHE A 5 -5.323 -6.216 -0.967 1.00 0.00 C ATOM 100 CZ PHE A 5 -5.781 -5.420 -2.023 1.00 0.00 C ATOM 0 H PHE A 5 -7.498 -2.114 1.816 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.881 -2.443 3.091 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.476 -4.649 2.697 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.060 -3.976 2.364 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.805 -2.702 -0.247 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.050 -6.361 1.164 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.667 -3.536 -2.578 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.909 -7.193 -1.167 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.723 -5.784 -3.038 1.00 0.00 H new ATOM 110 N LYS A 6 -4.855 -1.378 0.129 1.00 0.00 N ATOM 111 CA LYS A 6 -3.940 -0.996 -0.978 1.00 0.00 C ATOM 112 C LYS A 6 -3.023 0.118 -0.499 1.00 0.00 C ATOM 113 O LYS A 6 -1.912 0.276 -0.965 1.00 0.00 O ATOM 114 CB LYS A 6 -4.850 -0.506 -2.105 1.00 0.00 C ATOM 115 CG LYS A 6 -3.995 -0.072 -3.293 1.00 0.00 C ATOM 116 CD LYS A 6 -4.676 1.090 -4.019 1.00 0.00 C ATOM 117 CE LYS A 6 -4.711 0.806 -5.522 1.00 0.00 C ATOM 118 NZ LYS A 6 -4.334 2.095 -6.165 1.00 0.00 N ATOM 0 H LYS A 6 -5.775 -0.938 0.104 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.311 -1.821 -1.313 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.535 -1.299 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.461 0.328 -1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.005 0.230 -2.950 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.854 -0.909 -3.977 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.689 1.225 -3.640 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.138 2.018 -3.826 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.014 0.012 -5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.702 0.481 -5.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.336 1.981 -7.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.019 2.830 -5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.384 2.376 -5.849 1.00 0.00 H new ATOM 132 N LYS A 7 -3.479 0.876 0.450 1.00 0.00 N ATOM 133 CA LYS A 7 -2.634 1.971 0.992 1.00 0.00 C ATOM 134 C LYS A 7 -1.526 1.361 1.839 1.00 0.00 C ATOM 135 O LYS A 7 -0.491 1.957 2.062 1.00 0.00 O ATOM 136 CB LYS A 7 -3.574 2.824 1.846 1.00 0.00 C ATOM 137 CG LYS A 7 -3.613 4.251 1.295 1.00 0.00 C ATOM 138 CD LYS A 7 -3.326 5.243 2.423 1.00 0.00 C ATOM 139 CE LYS A 7 -1.961 5.898 2.195 1.00 0.00 C ATOM 140 NZ LYS A 7 -1.800 6.853 3.327 1.00 0.00 N ATOM 0 H LYS A 7 -4.401 0.786 0.876 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.162 2.572 0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.576 2.394 1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.234 2.832 2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.876 4.365 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.590 4.456 0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.105 6.005 2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.338 4.730 3.384 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.163 5.156 2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.926 6.413 1.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.886 7.342 3.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.570 7.552 3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.831 6.333 4.227 1.00 0.00 H new ATOM 154 N ILE A 8 -1.737 0.162 2.292 1.00 0.00 N ATOM 155 CA ILE A 8 -0.699 -0.520 3.108 1.00 0.00 C ATOM 156 C ILE A 8 0.395 -1.044 2.185 1.00 0.00 C ATOM 157 O ILE A 8 1.487 -1.363 2.611 1.00 0.00 O ATOM 158 CB ILE A 8 -1.432 -1.666 3.807 1.00 0.00 C ATOM 159 CG1 ILE A 8 -2.390 -1.089 4.852 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.420 -2.583 4.497 1.00 0.00 C ATOM 161 CD1 ILE A 8 -3.202 -2.220 5.484 1.00 0.00 C ATOM 0 H ILE A 8 -2.587 -0.379 2.132 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.221 0.139 3.833 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.993 -2.240 3.070 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.829 -0.558 5.620 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.058 -0.364 4.387 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.947 -3.398 4.994 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.265 -2.993 3.755 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.144 -2.012 5.235 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.883 -1.807 6.228 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.775 -2.732 4.711 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.527 -2.928 5.964 1.00 0.00 H new ATOM 173 N LYS A 9 0.111 -1.113 0.917 1.00 0.00 N ATOM 174 CA LYS A 9 1.136 -1.592 -0.047 1.00 0.00 C ATOM 175 C LYS A 9 2.060 -0.437 -0.411 1.00 0.00 C ATOM 176 O LYS A 9 3.179 -0.630 -0.842 1.00 0.00 O ATOM 177 CB LYS A 9 0.354 -2.074 -1.268 1.00 0.00 C ATOM 178 CG LYS A 9 1.328 -2.376 -2.407 1.00 0.00 C ATOM 179 CD LYS A 9 2.308 -3.463 -1.964 1.00 0.00 C ATOM 180 CE LYS A 9 3.288 -3.768 -3.099 1.00 0.00 C ATOM 181 NZ LYS A 9 4.412 -4.501 -2.452 1.00 0.00 N ATOM 0 H LYS A 9 -0.787 -0.858 0.506 1.00 0.00 H new ATOM 0 HA LYS A 9 1.757 -2.390 0.360 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.219 -2.967 -1.018 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.362 -1.313 -1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.781 -2.703 -3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.871 -1.473 -2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.853 -3.136 -1.078 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.764 -4.366 -1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.818 -4.372 -3.875 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.637 -2.852 -3.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.126 -4.745 -3.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.845 -3.899 -1.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.051 -5.372 -2.013 1.00 0.00 H new ATOM 195 N PHE A 10 1.603 0.766 -0.220 1.00 0.00 N ATOM 196 CA PHE A 10 2.464 1.939 -0.531 1.00 0.00 C ATOM 197 C PHE A 10 3.440 2.156 0.618 1.00 0.00 C ATOM 198 O PHE A 10 4.514 2.700 0.448 1.00 0.00 O ATOM 199 CB PHE A 10 1.517 3.133 -0.669 1.00 0.00 C ATOM 200 CG PHE A 10 2.323 4.409 -0.617 1.00 0.00 C ATOM 201 CD1 PHE A 10 2.638 4.987 0.619 1.00 0.00 C ATOM 202 CD2 PHE A 10 2.762 5.009 -1.803 1.00 0.00 C ATOM 203 CE1 PHE A 10 3.392 6.165 0.669 1.00 0.00 C ATOM 204 CE2 PHE A 10 3.515 6.188 -1.753 1.00 0.00 C ATOM 205 CZ PHE A 10 3.831 6.766 -0.517 1.00 0.00 C ATOM 0 H PHE A 10 0.674 0.989 0.137 1.00 0.00 H new ATOM 0 HA PHE A 10 3.045 1.799 -1.442 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.969 3.072 -1.609 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.778 3.122 0.132 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.299 4.524 1.534 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.520 4.563 -2.756 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.635 6.610 1.622 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.852 6.652 -2.668 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.413 7.675 -0.479 1.00 0.00 H new ATOM 215 N LEU A 11 3.074 1.716 1.784 1.00 0.00 N ATOM 216 CA LEU A 11 3.976 1.872 2.957 1.00 0.00 C ATOM 217 C LEU A 11 5.042 0.787 2.920 1.00 0.00 C ATOM 218 O LEU A 11 6.080 0.890 3.542 1.00 0.00 O ATOM 219 CB LEU A 11 3.079 1.701 4.186 1.00 0.00 C ATOM 220 CG LEU A 11 2.294 2.988 4.437 1.00 0.00 C ATOM 221 CD1 LEU A 11 1.043 2.670 5.258 1.00 0.00 C ATOM 222 CD2 LEU A 11 3.173 3.973 5.210 1.00 0.00 C ATOM 0 H LEU A 11 2.186 1.253 1.978 1.00 0.00 H new ATOM 0 HA LEU A 11 4.485 2.836 2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.392 0.869 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.685 1.458 5.059 1.00 0.00 H new ATOM 0 HG LEU A 11 2.000 3.429 3.484 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.483 3.588 5.437 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.418 1.964 4.711 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.336 2.231 6.212 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.617 4.893 5.391 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.463 3.531 6.163 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.066 4.198 4.627 1.00 0.00 H new ATOM 234 N HIS A 12 4.793 -0.246 2.178 1.00 0.00 N ATOM 235 CA HIS A 12 5.783 -1.341 2.071 1.00 0.00 C ATOM 236 C HIS A 12 6.806 -0.973 1.009 1.00 0.00 C ATOM 237 O HIS A 12 7.963 -1.340 1.074 1.00 0.00 O ATOM 238 CB HIS A 12 4.960 -2.553 1.654 1.00 0.00 C ATOM 239 CG HIS A 12 4.508 -3.289 2.885 1.00 0.00 C ATOM 240 ND1 HIS A 12 4.097 -4.613 2.854 1.00 0.00 N ATOM 241 CD2 HIS A 12 4.389 -2.890 4.194 1.00 0.00 C ATOM 242 CE1 HIS A 12 3.754 -4.959 4.109 1.00 0.00 C ATOM 243 NE2 HIS A 12 3.912 -3.946 4.964 1.00 0.00 N ATOM 0 H HIS A 12 3.939 -0.380 1.637 1.00 0.00 H new ATOM 0 HA HIS A 12 6.332 -1.532 2.993 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.098 -2.238 1.067 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.554 -3.211 1.020 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.629 -1.906 4.569 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.394 -5.938 4.390 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.724 -3.946 5.966 1.00 0.00 H new ATOM 251 N SER A 13 6.376 -0.229 0.043 1.00 0.00 N ATOM 252 CA SER A 13 7.299 0.208 -1.036 1.00 0.00 C ATOM 253 C SER A 13 8.257 1.263 -0.487 1.00 0.00 C ATOM 254 O SER A 13 9.334 1.474 -1.010 1.00 0.00 O ATOM 255 CB SER A 13 6.398 0.795 -2.121 1.00 0.00 C ATOM 256 OG SER A 13 6.880 2.081 -2.489 1.00 0.00 O ATOM 0 H SER A 13 5.415 0.101 -0.051 1.00 0.00 H new ATOM 0 HA SER A 13 7.908 -0.607 -1.428 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.382 0.138 -2.991 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.373 0.869 -1.758 1.00 0.00 H new ATOM 0 HG SER A 13 6.304 2.459 -3.186 1.00 0.00 H new ATOM 262 N ALA A 14 7.877 1.914 0.576 1.00 0.00 N ATOM 263 CA ALA A 14 8.774 2.944 1.177 1.00 0.00 C ATOM 264 C ALA A 14 9.778 2.264 2.105 1.00 0.00 C ATOM 265 O ALA A 14 10.779 2.836 2.489 1.00 0.00 O ATOM 266 CB ALA A 14 7.854 3.878 1.967 1.00 0.00 C ATOM 0 H ALA A 14 6.987 1.779 1.055 1.00 0.00 H new ATOM 0 HA ALA A 14 9.342 3.492 0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.448 4.662 2.437 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.127 4.329 1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.331 3.309 2.736 1.00 0.00 H new ATOM 272 N LYS A 15 9.512 1.042 2.461 1.00 0.00 N ATOM 273 CA LYS A 15 10.438 0.304 3.359 1.00 0.00 C ATOM 274 C LYS A 15 11.634 -0.225 2.560 1.00 0.00 C ATOM 275 O LYS A 15 12.649 0.433 2.446 1.00 0.00 O ATOM 276 CB LYS A 15 9.583 -0.822 3.950 1.00 0.00 C ATOM 277 CG LYS A 15 10.167 -1.252 5.294 1.00 0.00 C ATOM 278 CD LYS A 15 9.030 -1.502 6.285 1.00 0.00 C ATOM 279 CE LYS A 15 8.226 -0.213 6.472 1.00 0.00 C ATOM 280 NZ LYS A 15 8.653 0.319 7.795 1.00 0.00 N ATOM 0 H LYS A 15 8.687 0.519 2.167 1.00 0.00 H new ATOM 0 HA LYS A 15 10.865 0.925 4.147 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.555 -0.483 4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.555 -1.670 3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 15 10.763 -2.156 5.171 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.835 -0.480 5.677 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.382 -2.298 5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.433 -1.834 7.242 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.433 0.500 5.674 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.154 -0.410 6.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.144 1.204 7.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.437 -0.379 8.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.676 0.504 7.781 1.00 0.00 H new ATOM 294 N LYS A 16 11.529 -1.390 1.997 1.00 0.00 N ATOM 295 CA LYS A 16 12.663 -1.936 1.200 1.00 0.00 C ATOM 296 C LYS A 16 12.587 -1.411 -0.238 1.00 0.00 C ATOM 297 O LYS A 16 11.522 -1.302 -0.812 1.00 0.00 O ATOM 298 CB LYS A 16 12.484 -3.454 1.240 1.00 0.00 C ATOM 299 CG LYS A 16 13.297 -4.030 2.402 1.00 0.00 C ATOM 300 CD LYS A 16 14.186 -5.168 1.893 1.00 0.00 C ATOM 301 CE LYS A 16 14.948 -5.788 3.066 1.00 0.00 C ATOM 302 NZ LYS A 16 13.987 -6.744 3.680 1.00 0.00 N ATOM 0 H LYS A 16 10.707 -1.992 2.052 1.00 0.00 H new ATOM 0 HA LYS A 16 13.635 -1.639 1.595 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.430 -3.704 1.360 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.811 -3.895 0.298 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.910 -3.249 2.852 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.628 -4.398 3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.577 -5.926 1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.888 -4.790 1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.850 -6.297 2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.261 -5.027 3.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.041 -6.674 4.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.022 -6.515 3.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.225 -7.713 3.386 1.00 0.00 H new ATOM 316 N PHE A 17 13.706 -1.075 -0.820 1.00 0.00 N ATOM 317 CA PHE A 17 13.691 -0.547 -2.216 1.00 0.00 C ATOM 318 C PHE A 17 15.045 -0.782 -2.891 1.00 0.00 C ATOM 319 O PHE A 17 15.921 0.058 -2.839 1.00 0.00 O ATOM 320 CB PHE A 17 13.426 0.952 -2.064 1.00 0.00 C ATOM 321 CG PHE A 17 12.483 1.409 -3.150 1.00 0.00 C ATOM 322 CD1 PHE A 17 11.217 0.824 -3.268 1.00 0.00 C ATOM 323 CD2 PHE A 17 12.873 2.419 -4.038 1.00 0.00 C ATOM 324 CE1 PHE A 17 10.342 1.248 -4.274 1.00 0.00 C ATOM 325 CE2 PHE A 17 11.996 2.843 -5.043 1.00 0.00 C ATOM 326 CZ PHE A 17 10.731 2.257 -5.161 1.00 0.00 C ATOM 0 H PHE A 17 14.629 -1.143 -0.391 1.00 0.00 H new ATOM 0 HA PHE A 17 12.940 -1.039 -2.834 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.996 1.159 -1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.363 1.506 -2.124 1.00 0.00 H new ATOM 0 HD1 PHE A 17 10.916 0.046 -2.583 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.850 2.871 -3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.365 0.796 -4.366 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.296 3.623 -5.728 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.055 2.584 -5.937 1.00 0.00 H new HETATM 336 N NH2 A 18 15.253 -1.895 -3.539 1.00 0.00 N TER 339 NH2 A 18