USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -3.44! K(o=-3.4!,f=-1.4) 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 -15.679 0.468 -2.957 1.00 0.00 N ATOM 2 CA LYS A 1 -16.460 1.337 -2.029 1.00 0.00 C ATOM 3 C LYS A 1 -15.537 1.952 -0.970 1.00 0.00 C ATOM 4 O LYS A 1 -15.285 3.140 -0.967 1.00 0.00 O ATOM 5 CB LYS A 1 -17.477 0.400 -1.374 1.00 0.00 C ATOM 6 CG LYS A 1 -18.769 1.167 -1.086 1.00 0.00 C ATOM 7 CD LYS A 1 -19.392 1.635 -2.402 1.00 0.00 C ATOM 8 CE LYS A 1 -20.901 1.375 -2.374 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.062 -0.060 -2.751 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.317 0.058 -3.669 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.949 1.036 -3.433 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.226 -0.297 -2.417 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.941 2.166 -2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.683 -0.446 -2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.069 -0.006 -0.448 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.470 0.530 -0.547 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.560 2.024 -0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -19.198 2.697 -2.551 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -18.937 1.107 -3.240 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -21.315 1.570 -1.385 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -21.425 2.026 -3.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -22.072 -0.307 -2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -20.666 -0.216 -3.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.560 -0.658 -2.064 1.00 0.00 H new ATOM 25 N TRP A 2 -15.032 1.150 -0.072 1.00 0.00 N ATOM 26 CA TRP A 2 -14.127 1.684 0.987 1.00 0.00 C ATOM 27 C TRP A 2 -12.686 1.731 0.476 1.00 0.00 C ATOM 28 O TRP A 2 -12.390 1.291 -0.616 1.00 0.00 O ATOM 29 CB TRP A 2 -14.246 0.690 2.141 1.00 0.00 C ATOM 30 CG TRP A 2 -13.833 1.349 3.419 1.00 0.00 C ATOM 31 CD1 TRP A 2 -12.652 1.151 4.050 1.00 0.00 C ATOM 32 CD2 TRP A 2 -14.578 2.298 4.234 1.00 0.00 C ATOM 33 NE1 TRP A 2 -12.624 1.921 5.198 1.00 0.00 N ATOM 34 CE2 TRP A 2 -13.788 2.646 5.356 1.00 0.00 C ATOM 35 CE3 TRP A 2 -15.848 2.887 4.110 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -14.244 3.545 6.322 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -16.311 3.791 5.079 1.00 0.00 C ATOM 38 CH2 TRP A 2 -15.510 4.120 6.183 1.00 0.00 C ATOM 0 H TRP A 2 -15.207 0.146 -0.026 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.394 2.698 1.286 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -15.272 0.332 2.221 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.618 -0.180 1.950 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.861 0.498 3.712 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.839 1.950 5.849 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.472 2.642 3.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -13.623 3.794 7.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -17.290 4.236 4.974 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -15.872 4.817 6.925 1.00 0.00 H new ATOM 49 N LYS A 3 -11.784 2.252 1.264 1.00 0.00 N ATOM 50 CA LYS A 3 -10.360 2.316 0.829 1.00 0.00 C ATOM 51 C LYS A 3 -9.662 0.994 1.166 1.00 0.00 C ATOM 52 O LYS A 3 -8.567 0.970 1.694 1.00 0.00 O ATOM 53 CB LYS A 3 -9.754 3.476 1.622 1.00 0.00 C ATOM 54 CG LYS A 3 -10.367 4.795 1.139 1.00 0.00 C ATOM 55 CD LYS A 3 -10.052 5.909 2.142 1.00 0.00 C ATOM 56 CE LYS A 3 -9.730 7.202 1.387 1.00 0.00 C ATOM 57 NZ LYS A 3 -9.996 8.298 2.361 1.00 0.00 N ATOM 0 H LYS A 3 -11.972 2.636 2.190 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.252 2.470 -0.245 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.944 3.342 2.687 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.672 3.495 1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.970 5.054 0.157 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.446 4.687 1.028 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.902 6.066 2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.207 5.621 2.768 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.693 7.215 1.053 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.353 7.305 0.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.797 9.216 1.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.993 8.266 2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.384 8.179 3.193 1.00 0.00 H new ATOM 71 N LEU A 4 -10.301 -0.106 0.871 1.00 0.00 N ATOM 72 CA LEU A 4 -9.701 -1.437 1.175 1.00 0.00 C ATOM 73 C LEU A 4 -8.741 -1.866 0.068 1.00 0.00 C ATOM 74 O LEU A 4 -7.537 -1.787 0.201 1.00 0.00 O ATOM 75 CB LEU A 4 -10.898 -2.389 1.246 1.00 0.00 C ATOM 76 CG LEU A 4 -10.405 -3.835 1.326 1.00 0.00 C ATOM 77 CD1 LEU A 4 -10.004 -4.155 2.767 1.00 0.00 C ATOM 78 CD2 LEU A 4 -11.526 -4.779 0.890 1.00 0.00 C ATOM 0 H LEU A 4 -11.220 -0.140 0.429 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.120 -1.426 2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.510 -2.155 2.117 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.531 -2.259 0.368 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.544 -3.964 0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.652 -5.185 2.827 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.207 -3.481 3.081 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.866 -4.028 3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.176 -5.810 0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.386 -4.651 1.548 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.816 -4.550 -0.135 1.00 0.00 H new ATOM 90 N PHE A 5 -9.278 -2.331 -1.015 1.00 0.00 N ATOM 91 CA PHE A 5 -8.430 -2.789 -2.149 1.00 0.00 C ATOM 92 C PHE A 5 -7.314 -1.781 -2.430 1.00 0.00 C ATOM 93 O PHE A 5 -6.276 -2.118 -2.965 1.00 0.00 O ATOM 94 CB PHE A 5 -9.391 -2.879 -3.333 1.00 0.00 C ATOM 95 CG PHE A 5 -9.687 -4.330 -3.648 1.00 0.00 C ATOM 96 CD1 PHE A 5 -8.825 -5.064 -4.473 1.00 0.00 C ATOM 97 CD2 PHE A 5 -10.829 -4.940 -3.113 1.00 0.00 C ATOM 98 CE1 PHE A 5 -9.105 -6.405 -4.763 1.00 0.00 C ATOM 99 CE2 PHE A 5 -11.110 -6.281 -3.404 1.00 0.00 C ATOM 100 CZ PHE A 5 -10.248 -7.014 -4.228 1.00 0.00 C ATOM 0 H PHE A 5 -10.283 -2.416 -1.170 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.938 -3.740 -1.943 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.317 -2.352 -3.102 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.955 -2.390 -4.204 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.944 -4.595 -4.886 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.493 -4.376 -2.475 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.440 -6.970 -5.399 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -11.992 -6.749 -2.993 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.464 -8.048 -4.451 1.00 0.00 H new ATOM 110 N LYS A 6 -7.522 -0.550 -2.072 1.00 0.00 N ATOM 111 CA LYS A 6 -6.475 0.491 -2.314 1.00 0.00 C ATOM 112 C LYS A 6 -5.421 0.452 -1.202 1.00 0.00 C ATOM 113 O LYS A 6 -4.476 1.216 -1.201 1.00 0.00 O ATOM 114 CB LYS A 6 -7.219 1.829 -2.305 1.00 0.00 C ATOM 115 CG LYS A 6 -7.046 2.513 -3.664 1.00 0.00 C ATOM 116 CD LYS A 6 -5.955 3.582 -3.561 1.00 0.00 C ATOM 117 CE LYS A 6 -6.232 4.699 -4.570 1.00 0.00 C ATOM 118 NZ LYS A 6 -6.872 5.786 -3.775 1.00 0.00 N ATOM 0 H LYS A 6 -8.372 -0.212 -1.621 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.950 0.330 -3.256 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.277 1.669 -2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.832 2.468 -1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.779 1.777 -4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.986 2.967 -3.977 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.926 3.990 -2.551 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.978 3.138 -3.754 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.311 5.044 -5.040 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.889 4.355 -5.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.092 6.589 -4.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.750 5.431 -3.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.221 6.098 -3.026 1.00 0.00 H new ATOM 132 N LYS A 7 -5.570 -0.441 -0.263 1.00 0.00 N ATOM 133 CA LYS A 7 -4.573 -0.541 0.844 1.00 0.00 C ATOM 134 C LYS A 7 -4.478 -1.991 1.320 1.00 0.00 C ATOM 135 O LYS A 7 -3.965 -2.278 2.383 1.00 0.00 O ATOM 136 CB LYS A 7 -5.105 0.363 1.959 1.00 0.00 C ATOM 137 CG LYS A 7 -4.006 0.587 3.002 1.00 0.00 C ATOM 138 CD LYS A 7 -3.919 2.077 3.345 1.00 0.00 C ATOM 139 CE LYS A 7 -2.457 2.459 3.593 1.00 0.00 C ATOM 140 NZ LYS A 7 -2.506 3.503 4.654 1.00 0.00 N ATOM 0 H LYS A 7 -6.340 -1.108 -0.213 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.574 -0.236 0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.428 1.318 1.545 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.978 -0.093 2.427 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.220 0.009 3.901 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.049 0.236 2.617 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.329 2.673 2.530 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.518 2.293 4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.873 1.597 3.914 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.989 2.840 2.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.540 3.815 4.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.063 4.314 4.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.950 3.109 5.508 1.00 0.00 H new ATOM 154 N ILE A 8 -4.967 -2.909 0.533 1.00 0.00 N ATOM 155 CA ILE A 8 -4.905 -4.342 0.927 1.00 0.00 C ATOM 156 C ILE A 8 -3.474 -4.864 0.769 1.00 0.00 C ATOM 157 O ILE A 8 -2.938 -5.520 1.641 1.00 0.00 O ATOM 158 CB ILE A 8 -5.882 -5.048 -0.032 1.00 0.00 C ATOM 159 CG1 ILE A 8 -6.630 -6.150 0.725 1.00 0.00 C ATOM 160 CG2 ILE A 8 -5.139 -5.668 -1.226 1.00 0.00 C ATOM 161 CD1 ILE A 8 -7.704 -5.521 1.614 1.00 0.00 C ATOM 0 H ILE A 8 -5.408 -2.727 -0.368 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.177 -4.515 1.968 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.585 -4.306 -0.411 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.087 -6.844 0.020 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.932 -6.726 1.332 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.855 -6.159 -1.885 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.617 -4.885 -1.776 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.417 -6.400 -0.865 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.236 -6.305 2.152 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.235 -4.845 2.328 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.408 -4.964 0.996 1.00 0.00 H new ATOM 173 N GLY A 9 -2.858 -4.584 -0.349 1.00 0.00 N ATOM 174 CA GLY A 9 -1.469 -5.072 -0.571 1.00 0.00 C ATOM 175 C GLY A 9 -0.671 -4.062 -1.404 1.00 0.00 C ATOM 176 O GLY A 9 0.383 -4.377 -1.919 1.00 0.00 O ATOM 0 H GLY A 9 -3.256 -4.040 -1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.976 -5.232 0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.493 -6.035 -1.081 1.00 0.00 H new ATOM 180 N ILE A 10 -1.148 -2.853 -1.542 1.00 0.00 N ATOM 181 CA ILE A 10 -0.382 -1.853 -2.347 1.00 0.00 C ATOM 182 C ILE A 10 0.232 -0.791 -1.437 1.00 0.00 C ATOM 183 O ILE A 10 1.372 -0.411 -1.580 1.00 0.00 O ATOM 184 CB ILE A 10 -1.395 -1.238 -3.321 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.675 -0.866 -4.620 1.00 0.00 C ATOM 186 CG2 ILE A 10 -2.019 0.020 -2.714 1.00 0.00 C ATOM 187 CD1 ILE A 10 -0.695 -2.057 -5.578 1.00 0.00 C ATOM 0 H ILE A 10 -2.022 -2.517 -1.139 1.00 0.00 H new ATOM 0 HA ILE A 10 0.447 -2.313 -2.884 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.184 -1.963 -3.521 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.160 -0.006 -5.083 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.354 -0.575 -4.407 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.736 0.446 -3.416 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.530 -0.238 -1.786 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.237 0.750 -2.506 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.182 -1.790 -6.502 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.190 -2.905 -5.115 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.727 -2.327 -5.801 1.00 0.00 H new ATOM 199 N GLY A 11 -0.515 -0.313 -0.503 1.00 0.00 N ATOM 200 CA GLY A 11 0.033 0.719 0.417 1.00 0.00 C ATOM 201 C GLY A 11 1.397 0.258 0.903 1.00 0.00 C ATOM 202 O GLY A 11 2.298 1.038 1.133 1.00 0.00 O ATOM 0 H GLY A 11 -1.482 -0.586 -0.329 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.118 1.677 -0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.639 0.868 1.262 1.00 0.00 H new ATOM 206 N LYS A 12 1.538 -1.018 1.046 1.00 0.00 N ATOM 207 CA LYS A 12 2.837 -1.592 1.507 1.00 0.00 C ATOM 208 C LYS A 12 3.798 -1.671 0.328 1.00 0.00 C ATOM 209 O LYS A 12 5.003 -1.675 0.481 1.00 0.00 O ATOM 210 CB LYS A 12 2.497 -2.987 2.028 1.00 0.00 C ATOM 211 CG LYS A 12 2.869 -3.089 3.508 1.00 0.00 C ATOM 212 CD LYS A 12 1.674 -2.670 4.366 1.00 0.00 C ATOM 213 CE LYS A 12 0.783 -3.887 4.627 1.00 0.00 C ATOM 214 NZ LYS A 12 1.286 -4.468 5.905 1.00 0.00 N ATOM 0 H LYS A 12 0.806 -1.704 0.863 1.00 0.00 H new ATOM 0 HA LYS A 12 3.317 -0.989 2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.433 -3.186 1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.036 -3.741 1.455 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.163 -4.110 3.750 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.726 -2.451 3.723 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.020 -2.250 5.310 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.104 -1.891 3.860 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.265 -3.598 4.710 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.851 -4.608 3.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.723 -5.308 6.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.284 -4.740 5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.202 -3.762 6.664 1.00 0.00 H new ATOM 228 N PHE A 13 3.259 -1.708 -0.849 1.00 0.00 N ATOM 229 CA PHE A 13 4.108 -1.754 -2.067 1.00 0.00 C ATOM 230 C PHE A 13 4.960 -0.512 -2.112 1.00 0.00 C ATOM 231 O PHE A 13 6.172 -0.559 -2.182 1.00 0.00 O ATOM 232 CB PHE A 13 3.127 -1.738 -3.236 1.00 0.00 C ATOM 233 CG PHE A 13 3.891 -1.719 -4.538 1.00 0.00 C ATOM 234 CD1 PHE A 13 5.126 -2.366 -4.632 1.00 0.00 C ATOM 235 CD2 PHE A 13 3.368 -1.040 -5.647 1.00 0.00 C ATOM 236 CE1 PHE A 13 5.843 -2.335 -5.834 1.00 0.00 C ATOM 237 CE2 PHE A 13 4.083 -1.011 -6.851 1.00 0.00 C ATOM 238 CZ PHE A 13 5.322 -1.658 -6.944 1.00 0.00 C ATOM 0 H PHE A 13 2.254 -1.708 -1.025 1.00 0.00 H new ATOM 0 HA PHE A 13 4.762 -2.626 -2.091 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.482 -2.615 -3.194 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.480 -0.863 -3.169 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.527 -2.890 -3.777 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.414 -0.539 -5.573 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.798 -2.833 -5.905 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.680 -0.490 -7.707 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.875 -1.635 -7.871 1.00 0.00 H new ATOM 248 N LEU A 14 4.315 0.603 -2.071 1.00 0.00 N ATOM 249 CA LEU A 14 5.065 1.884 -2.110 1.00 0.00 C ATOM 250 C LEU A 14 6.059 1.915 -0.961 1.00 0.00 C ATOM 251 O LEU A 14 7.098 2.539 -1.034 1.00 0.00 O ATOM 252 CB LEU A 14 4.018 2.988 -1.975 1.00 0.00 C ATOM 253 CG LEU A 14 3.894 3.714 -3.314 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.288 4.123 -3.799 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.253 2.775 -4.338 1.00 0.00 C ATOM 0 H LEU A 14 3.301 0.691 -2.012 1.00 0.00 H new ATOM 0 HA LEU A 14 5.633 2.011 -3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.057 2.563 -1.685 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.307 3.688 -1.191 1.00 0.00 H new ATOM 0 HG LEU A 14 3.275 4.603 -3.195 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.203 4.641 -4.754 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.748 4.786 -3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.906 3.234 -3.922 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.162 3.288 -5.295 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.876 1.889 -4.459 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.264 2.478 -3.990 1.00 0.00 H new ATOM 267 N HIS A 15 5.757 1.213 0.088 1.00 0.00 N ATOM 268 CA HIS A 15 6.697 1.163 1.239 1.00 0.00 C ATOM 269 C HIS A 15 7.891 0.296 0.855 1.00 0.00 C ATOM 270 O HIS A 15 8.935 0.342 1.473 1.00 0.00 O ATOM 271 CB HIS A 15 5.912 0.529 2.389 1.00 0.00 C ATOM 272 CG HIS A 15 4.969 1.540 2.977 1.00 0.00 C ATOM 273 ND1 HIS A 15 5.362 2.835 3.277 1.00 0.00 N ATOM 274 CD2 HIS A 15 3.645 1.458 3.332 1.00 0.00 C ATOM 275 CE1 HIS A 15 4.294 3.475 3.788 1.00 0.00 C ATOM 276 NE2 HIS A 15 3.222 2.681 3.844 1.00 0.00 N ATOM 0 H HIS A 15 4.901 0.671 0.201 1.00 0.00 H new ATOM 0 HA HIS A 15 7.072 2.146 1.523 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.355 -0.336 2.028 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.598 0.169 3.155 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.026 0.579 3.230 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.303 4.505 4.113 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.292 2.920 4.188 1.00 0.00 H new ATOM 284 N SER A 16 7.736 -0.483 -0.178 1.00 0.00 N ATOM 285 CA SER A 16 8.854 -1.350 -0.636 1.00 0.00 C ATOM 286 C SER A 16 9.825 -0.520 -1.462 1.00 0.00 C ATOM 287 O SER A 16 11.016 -0.759 -1.477 1.00 0.00 O ATOM 288 CB SER A 16 8.196 -2.431 -1.490 1.00 0.00 C ATOM 289 OG SER A 16 9.141 -3.456 -1.762 1.00 0.00 O ATOM 0 H SER A 16 6.879 -0.556 -0.727 1.00 0.00 H new ATOM 0 HA SER A 16 9.419 -1.786 0.188 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.332 -2.846 -0.970 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.830 -2.001 -2.423 1.00 0.00 H new ATOM 0 HG SER A 16 8.720 -4.152 -2.309 1.00 0.00 H new ATOM 295 N ALA A 17 9.321 0.471 -2.129 1.00 0.00 N ATOM 296 CA ALA A 17 10.209 1.342 -2.937 1.00 0.00 C ATOM 297 C ALA A 17 10.977 2.263 -1.998 1.00 0.00 C ATOM 298 O ALA A 17 12.018 2.792 -2.332 1.00 0.00 O ATOM 299 CB ALA A 17 9.278 2.135 -3.853 1.00 0.00 C ATOM 0 H ALA A 17 8.331 0.717 -2.151 1.00 0.00 H new ATOM 0 HA ALA A 17 10.941 0.784 -3.521 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.868 2.802 -4.481 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.715 1.447 -4.483 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.587 2.722 -3.249 1.00 0.00 H new ATOM 305 N LYS A 18 10.475 2.433 -0.809 1.00 0.00 N ATOM 306 CA LYS A 18 11.178 3.291 0.181 1.00 0.00 C ATOM 307 C LYS A 18 12.401 2.542 0.694 1.00 0.00 C ATOM 308 O LYS A 18 13.416 3.122 1.024 1.00 0.00 O ATOM 309 CB LYS A 18 10.169 3.523 1.307 1.00 0.00 C ATOM 310 CG LYS A 18 9.721 4.986 1.302 1.00 0.00 C ATOM 311 CD LYS A 18 9.838 5.559 2.716 1.00 0.00 C ATOM 312 CE LYS A 18 10.979 6.576 2.764 1.00 0.00 C ATOM 313 NZ LYS A 18 11.091 6.959 4.198 1.00 0.00 N ATOM 0 H LYS A 18 9.606 2.013 -0.479 1.00 0.00 H new ATOM 0 HA LYS A 18 11.518 4.238 -0.239 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.307 2.868 1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.618 3.273 2.268 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.336 5.564 0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.692 5.061 0.951 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.901 6.035 3.005 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.022 4.757 3.430 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.910 6.143 2.397 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.762 7.443 2.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.854 7.656 4.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.193 7.374 4.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.304 6.115 4.767 1.00 0.00 H new ATOM 327 N LYS A 19 12.306 1.247 0.736 1.00 0.00 N ATOM 328 CA LYS A 19 13.455 0.419 1.200 1.00 0.00 C ATOM 329 C LYS A 19 14.396 0.155 0.027 1.00 0.00 C ATOM 330 O LYS A 19 15.495 -0.341 0.188 1.00 0.00 O ATOM 331 CB LYS A 19 12.828 -0.887 1.693 1.00 0.00 C ATOM 332 CG LYS A 19 13.925 -1.907 2.000 1.00 0.00 C ATOM 333 CD LYS A 19 13.463 -2.824 3.134 1.00 0.00 C ATOM 334 CE LYS A 19 13.952 -2.265 4.472 1.00 0.00 C ATOM 335 NZ LYS A 19 12.865 -2.581 5.441 1.00 0.00 N ATOM 0 H LYS A 19 11.476 0.719 0.467 1.00 0.00 H new ATOM 0 HA LYS A 19 14.038 0.905 1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.233 -0.700 2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.151 -1.284 0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.149 -2.495 1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.844 -1.395 2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.376 -2.900 3.135 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.853 -3.831 2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.894 -2.725 4.771 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.127 -1.191 4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.127 -2.228 6.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.982 -2.125 5.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.726 -3.611 5.483 1.00 0.00 H new ATOM 349 N PHE A 20 13.964 0.485 -1.155 1.00 0.00 N ATOM 350 CA PHE A 20 14.808 0.261 -2.358 1.00 0.00 C ATOM 351 C PHE A 20 15.020 1.576 -3.110 1.00 0.00 C ATOM 352 O PHE A 20 15.966 2.295 -2.855 1.00 0.00 O ATOM 353 CB PHE A 20 14.007 -0.726 -3.203 1.00 0.00 C ATOM 354 CG PHE A 20 13.933 -2.047 -2.478 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.085 -2.583 -1.890 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.718 -2.736 -2.395 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.022 -3.810 -1.218 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.656 -3.965 -1.725 1.00 0.00 C ATOM 359 CZ PHE A 20 13.808 -4.501 -1.137 1.00 0.00 C ATOM 0 H PHE A 20 13.053 0.905 -1.341 1.00 0.00 H new ATOM 0 HA PHE A 20 15.800 -0.117 -2.113 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.004 -0.339 -3.384 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.479 -0.857 -4.177 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.022 -2.050 -1.955 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.829 -2.321 -2.847 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.910 -4.223 -0.762 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.719 -4.499 -1.662 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.760 -5.448 -0.621 1.00 0.00 H new HETATM 369 N NH2 A 21 14.171 1.927 -4.036 1.00 0.00 N TER 372 NH2 A 21