USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 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+ -157:sc= 0 (180deg=-0.344) 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=-0.000518 X(o=-0.00052,f=-0.35) 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+ -175:sc= 0 (180deg=-0.0232) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.717 3.612 0.326 1.00 0.00 N ATOM 2 CA LYS A 1 14.320 3.645 -0.194 1.00 0.00 C ATOM 3 C LYS A 1 13.963 2.301 -0.832 1.00 0.00 C ATOM 4 O LYS A 1 13.568 2.234 -1.979 1.00 0.00 O ATOM 5 CB LYS A 1 14.316 4.752 -1.248 1.00 0.00 C ATOM 6 CG LYS A 1 13.709 6.023 -0.651 1.00 0.00 C ATOM 7 CD LYS A 1 13.504 7.059 -1.758 1.00 0.00 C ATOM 8 CE LYS A 1 14.155 8.380 -1.345 1.00 0.00 C ATOM 9 NZ LYS A 1 13.343 8.861 -0.193 1.00 0.00 N ATOM 0 H1 LYS A 1 15.949 4.530 0.757 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.804 2.862 1.041 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.374 3.421 -0.457 1.00 0.00 H new ATOM 0 HA LYS A 1 13.590 3.829 0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.333 4.947 -1.589 1.00 0.00 H new ATOM 0 HB3 LYS A 1 13.742 4.437 -2.120 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.757 5.794 -0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.366 6.425 0.121 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.940 6.702 -2.691 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.440 7.207 -1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.197 8.235 -1.061 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.144 9.099 -2.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.451 9.891 -0.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.342 8.631 -0.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.669 8.397 0.679 1.00 0.00 H new ATOM 25 N TRP A 2 14.102 1.229 -0.099 1.00 0.00 N ATOM 26 CA TRP A 2 13.772 -0.109 -0.669 1.00 0.00 C ATOM 27 C TRP A 2 12.478 -0.030 -1.484 1.00 0.00 C ATOM 28 O TRP A 2 11.708 0.901 -1.355 1.00 0.00 O ATOM 29 CB TRP A 2 13.593 -1.027 0.539 1.00 0.00 C ATOM 30 CG TRP A 2 13.971 -2.422 0.157 1.00 0.00 C ATOM 31 CD1 TRP A 2 13.110 -3.460 0.048 1.00 0.00 C ATOM 32 CD2 TRP A 2 15.289 -2.947 -0.174 1.00 0.00 C ATOM 33 NE1 TRP A 2 13.817 -4.589 -0.326 1.00 0.00 N ATOM 34 CE2 TRP A 2 15.164 -4.323 -0.476 1.00 0.00 C ATOM 35 CE3 TRP A 2 16.567 -2.366 -0.240 1.00 0.00 C ATOM 36 CZ2 TRP A 2 16.270 -5.097 -0.830 1.00 0.00 C ATOM 37 CZ3 TRP A 2 17.682 -3.142 -0.597 1.00 0.00 C ATOM 38 CH2 TRP A 2 17.534 -4.504 -0.891 1.00 0.00 C ATOM 0 H TRP A 2 14.429 1.222 0.867 1.00 0.00 H new ATOM 0 HA TRP A 2 14.549 -0.474 -1.341 1.00 0.00 H new ATOM 0 HB2 TRP A 2 14.213 -0.683 1.367 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.559 -0.999 0.882 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.045 -3.415 0.224 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.395 -5.506 -0.473 1.00 0.00 H new ATOM 0 HE3 TRP A 2 16.692 -1.317 -0.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 16.150 -6.146 -1.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 18.660 -2.686 -0.645 1.00 0.00 H new ATOM 0 HH2 TRP A 2 18.396 -5.095 -1.164 1.00 0.00 H new ATOM 49 N LYS A 3 12.236 -0.994 -2.328 1.00 0.00 N ATOM 50 CA LYS A 3 10.995 -0.965 -3.155 1.00 0.00 C ATOM 51 C LYS A 3 9.820 -1.561 -2.380 1.00 0.00 C ATOM 52 O LYS A 3 8.703 -1.594 -2.857 1.00 0.00 O ATOM 53 CB LYS A 3 11.314 -1.817 -4.382 1.00 0.00 C ATOM 54 CG LYS A 3 11.349 -0.924 -5.624 1.00 0.00 C ATOM 55 CD LYS A 3 10.552 -1.583 -6.753 1.00 0.00 C ATOM 56 CE LYS A 3 10.218 -0.533 -7.820 1.00 0.00 C ATOM 57 NZ LYS A 3 10.496 -1.191 -9.130 1.00 0.00 N ATOM 0 H LYS A 3 12.842 -1.800 -2.482 1.00 0.00 H new ATOM 0 HA LYS A 3 10.709 0.051 -3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.274 -2.316 -4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.562 -2.597 -4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.929 0.055 -5.392 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.380 -0.762 -5.939 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.129 -2.395 -7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.635 -2.021 -6.358 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.176 -0.222 -7.751 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.827 0.362 -7.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.288 -0.527 -9.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.497 -1.470 -9.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.897 -2.035 -9.228 1.00 0.00 H new ATOM 71 N LEU A 4 10.060 -2.027 -1.187 1.00 0.00 N ATOM 72 CA LEU A 4 8.953 -2.615 -0.381 1.00 0.00 C ATOM 73 C LEU A 4 7.979 -1.515 0.027 1.00 0.00 C ATOM 74 O LEU A 4 6.888 -1.403 -0.494 1.00 0.00 O ATOM 75 CB LEU A 4 9.638 -3.229 0.846 1.00 0.00 C ATOM 76 CG LEU A 4 8.595 -3.822 1.808 1.00 0.00 C ATOM 77 CD1 LEU A 4 7.424 -4.422 1.024 1.00 0.00 C ATOM 78 CD2 LEU A 4 9.250 -4.924 2.647 1.00 0.00 C ATOM 0 H LEU A 4 10.974 -2.027 -0.735 1.00 0.00 H new ATOM 0 HA LEU A 4 8.379 -3.361 -0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.333 -4.007 0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.224 -2.468 1.361 1.00 0.00 H new ATOM 0 HG LEU A 4 8.221 -3.028 2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.695 -4.837 1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.951 -3.644 0.424 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.791 -5.212 0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.514 -5.347 3.330 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.626 -5.707 1.989 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.076 -4.503 3.219 1.00 0.00 H new ATOM 90 N PHE A 5 8.379 -0.697 0.946 1.00 0.00 N ATOM 91 CA PHE A 5 7.497 0.417 1.396 1.00 0.00 C ATOM 92 C PHE A 5 7.069 1.252 0.196 1.00 0.00 C ATOM 93 O PHE A 5 6.063 1.933 0.215 1.00 0.00 O ATOM 94 CB PHE A 5 8.364 1.250 2.332 1.00 0.00 C ATOM 95 CG PHE A 5 7.643 1.452 3.642 1.00 0.00 C ATOM 96 CD1 PHE A 5 7.429 0.367 4.501 1.00 0.00 C ATOM 97 CD2 PHE A 5 7.189 2.727 3.998 1.00 0.00 C ATOM 98 CE1 PHE A 5 6.762 0.559 5.716 1.00 0.00 C ATOM 99 CE2 PHE A 5 6.522 2.919 5.214 1.00 0.00 C ATOM 100 CZ PHE A 5 6.309 1.835 6.073 1.00 0.00 C ATOM 0 H PHE A 5 9.285 -0.747 1.413 1.00 0.00 H new ATOM 0 HA PHE A 5 6.591 0.059 1.885 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.317 0.750 2.503 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.587 2.214 1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.778 -0.617 4.226 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.353 3.563 3.335 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.596 -0.277 6.379 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.172 3.903 5.489 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.795 1.983 7.011 1.00 0.00 H new ATOM 110 N LYS A 6 7.839 1.201 -0.844 1.00 0.00 N ATOM 111 CA LYS A 6 7.509 1.988 -2.065 1.00 0.00 C ATOM 112 C LYS A 6 6.352 1.339 -2.833 1.00 0.00 C ATOM 113 O LYS A 6 5.963 1.802 -3.886 1.00 0.00 O ATOM 114 CB LYS A 6 8.787 1.970 -2.904 1.00 0.00 C ATOM 115 CG LYS A 6 9.562 3.272 -2.685 1.00 0.00 C ATOM 116 CD LYS A 6 9.854 3.929 -4.036 1.00 0.00 C ATOM 117 CE LYS A 6 11.163 4.718 -3.951 1.00 0.00 C ATOM 118 NZ LYS A 6 11.339 5.316 -5.304 1.00 0.00 N ATOM 0 H LYS A 6 8.692 0.645 -0.907 1.00 0.00 H new ATOM 0 HA LYS A 6 7.191 3.002 -1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.405 1.116 -2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.540 1.855 -3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.984 3.950 -2.057 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.495 3.068 -2.159 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.926 3.169 -4.814 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.035 4.593 -4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.110 5.489 -3.182 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.000 4.068 -3.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.217 5.873 -5.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.392 4.558 -6.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.531 5.935 -5.518 1.00 0.00 H new ATOM 132 N LYS A 7 5.798 0.273 -2.320 1.00 0.00 N ATOM 133 CA LYS A 7 4.669 -0.393 -3.037 1.00 0.00 C ATOM 134 C LYS A 7 3.559 -0.786 -2.055 1.00 0.00 C ATOM 135 O LYS A 7 2.596 -1.431 -2.422 1.00 0.00 O ATOM 136 CB LYS A 7 5.283 -1.638 -3.674 1.00 0.00 C ATOM 137 CG LYS A 7 5.686 -1.329 -5.117 1.00 0.00 C ATOM 138 CD LYS A 7 6.681 -2.383 -5.607 1.00 0.00 C ATOM 139 CE LYS A 7 6.025 -3.766 -5.573 1.00 0.00 C ATOM 140 NZ LYS A 7 6.911 -4.632 -6.401 1.00 0.00 N ATOM 0 H LYS A 7 6.075 -0.164 -1.441 1.00 0.00 H new ATOM 0 HA LYS A 7 4.213 0.265 -3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.154 -1.959 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.568 -2.460 -3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.804 -1.320 -5.758 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.133 -0.337 -5.176 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.005 -2.148 -6.621 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.572 -2.377 -4.979 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.948 -4.141 -4.553 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.014 -3.734 -5.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.527 -5.598 -6.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.960 -4.254 -7.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.865 -4.649 -5.987 1.00 0.00 H new ATOM 154 N ILE A 8 3.679 -0.402 -0.813 1.00 0.00 N ATOM 155 CA ILE A 8 2.623 -0.758 0.180 1.00 0.00 C ATOM 156 C ILE A 8 1.302 -0.072 -0.186 1.00 0.00 C ATOM 157 O ILE A 8 0.245 -0.447 0.283 1.00 0.00 O ATOM 158 CB ILE A 8 3.148 -0.239 1.521 1.00 0.00 C ATOM 159 CG1 ILE A 8 4.340 -1.089 1.965 1.00 0.00 C ATOM 160 CG2 ILE A 8 2.042 -0.330 2.573 1.00 0.00 C ATOM 161 CD1 ILE A 8 4.734 -0.707 3.392 1.00 0.00 C ATOM 0 H ILE A 8 4.459 0.141 -0.443 1.00 0.00 H new ATOM 0 HA ILE A 8 2.426 -1.830 0.209 1.00 0.00 H new ATOM 0 HB ILE A 8 3.460 0.799 1.410 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.083 -2.147 1.918 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.182 -0.935 1.290 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.417 0.040 3.528 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.191 0.274 2.259 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.729 -1.368 2.683 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.583 -1.312 3.709 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.008 0.348 3.424 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.892 -0.884 4.062 1.00 0.00 H new ATOM 173 N GLY A 9 1.355 0.932 -1.022 1.00 0.00 N ATOM 174 CA GLY A 9 0.104 1.642 -1.419 1.00 0.00 C ATOM 175 C GLY A 9 -0.534 0.935 -2.618 1.00 0.00 C ATOM 176 O GLY A 9 -0.642 1.489 -3.693 1.00 0.00 O ATOM 0 H GLY A 9 2.210 1.291 -1.447 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.595 1.662 -0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.328 2.678 -1.673 1.00 0.00 H new ATOM 180 N ILE A 10 -0.960 -0.286 -2.440 1.00 0.00 N ATOM 181 CA ILE A 10 -1.594 -1.027 -3.569 1.00 0.00 C ATOM 182 C ILE A 10 -2.463 -2.155 -3.031 1.00 0.00 C ATOM 183 O ILE A 10 -3.564 -2.385 -3.490 1.00 0.00 O ATOM 184 CB ILE A 10 -0.425 -1.579 -4.383 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.955 -2.329 -5.610 1.00 0.00 C ATOM 186 CG2 ILE A 10 0.391 -2.538 -3.516 1.00 0.00 C ATOM 187 CD1 ILE A 10 0.188 -2.554 -6.602 1.00 0.00 C ATOM 0 H ILE A 10 -0.897 -0.803 -1.563 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.242 -0.393 -4.174 1.00 0.00 H new ATOM 0 HB ILE A 10 0.206 -0.753 -4.710 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.383 -3.285 -5.309 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.754 -1.757 -6.082 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.225 -2.932 -4.096 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.774 -2.005 -2.646 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.244 -3.361 -3.187 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.188 -3.087 -7.475 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.595 -1.592 -6.912 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.972 -3.143 -6.126 1.00 0.00 H new ATOM 199 N GLY A 11 -1.980 -2.840 -2.047 1.00 0.00 N ATOM 200 CA GLY A 11 -2.776 -3.942 -1.444 1.00 0.00 C ATOM 201 C GLY A 11 -3.841 -3.318 -0.564 1.00 0.00 C ATOM 202 O GLY A 11 -4.988 -3.719 -0.555 1.00 0.00 O ATOM 0 H GLY A 11 -1.063 -2.688 -1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.234 -4.553 -2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.134 -4.600 -0.858 1.00 0.00 H new ATOM 206 N LYS A 12 -3.454 -2.317 0.159 1.00 0.00 N ATOM 207 CA LYS A 12 -4.415 -1.608 1.043 1.00 0.00 C ATOM 208 C LYS A 12 -5.160 -0.547 0.235 1.00 0.00 C ATOM 209 O LYS A 12 -6.102 0.059 0.705 1.00 0.00 O ATOM 210 CB LYS A 12 -3.559 -0.960 2.133 1.00 0.00 C ATOM 211 CG LYS A 12 -2.831 -2.047 2.926 1.00 0.00 C ATOM 212 CD LYS A 12 -3.531 -2.258 4.272 1.00 0.00 C ATOM 213 CE LYS A 12 -3.084 -1.171 5.255 1.00 0.00 C ATOM 214 NZ LYS A 12 -4.138 -1.131 6.311 1.00 0.00 N ATOM 0 H LYS A 12 -2.502 -1.952 0.178 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.163 -2.275 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.837 -0.277 1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.187 -0.368 2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.821 -2.979 2.360 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.792 -1.760 3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.613 -2.223 4.141 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.290 -3.244 4.669 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.109 -1.405 5.682 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.990 -0.206 4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.895 -0.407 7.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.054 -0.898 5.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.200 -2.060 6.775 1.00 0.00 H new ATOM 228 N PHE A 13 -4.751 -0.323 -0.985 1.00 0.00 N ATOM 229 CA PHE A 13 -5.444 0.688 -1.823 1.00 0.00 C ATOM 230 C PHE A 13 -6.751 0.110 -2.334 1.00 0.00 C ATOM 231 O PHE A 13 -7.755 0.789 -2.425 1.00 0.00 O ATOM 232 CB PHE A 13 -4.486 0.976 -2.975 1.00 0.00 C ATOM 233 CG PHE A 13 -3.676 2.207 -2.654 1.00 0.00 C ATOM 234 CD1 PHE A 13 -2.856 2.227 -1.520 1.00 0.00 C ATOM 235 CD2 PHE A 13 -3.745 3.330 -3.487 1.00 0.00 C ATOM 236 CE1 PHE A 13 -2.103 3.369 -1.217 1.00 0.00 C ATOM 237 CE2 PHE A 13 -2.992 4.473 -3.186 1.00 0.00 C ATOM 238 CZ PHE A 13 -2.171 4.491 -2.051 1.00 0.00 C ATOM 0 H PHE A 13 -3.968 -0.798 -1.434 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.687 1.597 -1.274 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.826 0.124 -3.136 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.045 1.125 -3.899 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.804 1.361 -0.877 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.378 3.316 -4.362 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.471 3.384 -0.341 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.045 5.339 -3.829 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.590 5.371 -1.819 1.00 0.00 H new ATOM 248 N LEU A 14 -6.752 -1.148 -2.642 1.00 0.00 N ATOM 249 CA LEU A 14 -8.008 -1.783 -3.119 1.00 0.00 C ATOM 250 C LEU A 14 -8.929 -1.976 -1.932 1.00 0.00 C ATOM 251 O LEU A 14 -10.135 -2.048 -2.064 1.00 0.00 O ATOM 252 CB LEU A 14 -7.593 -3.118 -3.742 1.00 0.00 C ATOM 253 CG LEU A 14 -7.785 -3.064 -5.267 1.00 0.00 C ATOM 254 CD1 LEU A 14 -7.445 -1.663 -5.795 1.00 0.00 C ATOM 255 CD2 LEU A 14 -6.865 -4.092 -5.928 1.00 0.00 C ATOM 0 H LEU A 14 -5.942 -1.766 -2.586 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.543 -1.181 -3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.551 -3.332 -3.505 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.189 -3.927 -3.320 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.825 -3.289 -5.504 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.585 -1.638 -6.876 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.101 -0.929 -5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.408 -1.427 -5.558 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.998 -4.057 -7.009 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.828 -3.863 -5.682 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.113 -5.089 -5.564 1.00 0.00 H new ATOM 267 N HIS A 15 -8.368 -2.003 -0.765 1.00 0.00 N ATOM 268 CA HIS A 15 -9.206 -2.127 0.447 1.00 0.00 C ATOM 269 C HIS A 15 -9.941 -0.801 0.617 1.00 0.00 C ATOM 270 O HIS A 15 -10.993 -0.722 1.221 1.00 0.00 O ATOM 271 CB HIS A 15 -8.216 -2.405 1.591 1.00 0.00 C ATOM 272 CG HIS A 15 -8.644 -1.693 2.848 1.00 0.00 C ATOM 273 ND1 HIS A 15 -9.785 -2.047 3.550 1.00 0.00 N ATOM 274 CD2 HIS A 15 -8.095 -0.637 3.531 1.00 0.00 C ATOM 275 CE1 HIS A 15 -9.887 -1.214 4.602 1.00 0.00 C ATOM 276 NE2 HIS A 15 -8.881 -0.335 4.638 1.00 0.00 N ATOM 0 H HIS A 15 -7.364 -1.944 -0.598 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.954 -2.919 0.411 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -8.158 -3.478 1.776 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.217 -2.077 1.303 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.190 -0.119 3.251 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.685 -1.251 5.329 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.724 0.399 5.328 1.00 0.00 H new ATOM 284 N SER A 16 -9.394 0.234 0.046 1.00 0.00 N ATOM 285 CA SER A 16 -10.050 1.562 0.120 1.00 0.00 C ATOM 286 C SER A 16 -11.169 1.608 -0.906 1.00 0.00 C ATOM 287 O SER A 16 -12.280 2.008 -0.616 1.00 0.00 O ATOM 288 CB SER A 16 -8.954 2.573 -0.212 1.00 0.00 C ATOM 289 OG SER A 16 -8.976 3.621 0.748 1.00 0.00 O ATOM 0 H SER A 16 -8.515 0.214 -0.471 1.00 0.00 H new ATOM 0 HA SER A 16 -10.488 1.772 1.096 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.980 2.084 -0.211 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.107 2.977 -1.213 1.00 0.00 H new ATOM 0 HG SER A 16 -8.273 4.271 0.539 1.00 0.00 H new ATOM 295 N ALA A 17 -10.894 1.169 -2.096 1.00 0.00 N ATOM 296 CA ALA A 17 -11.959 1.155 -3.132 1.00 0.00 C ATOM 297 C ALA A 17 -12.983 0.091 -2.759 1.00 0.00 C ATOM 298 O ALA A 17 -14.116 0.114 -3.198 1.00 0.00 O ATOM 299 CB ALA A 17 -11.256 0.812 -4.445 1.00 0.00 C ATOM 0 H ALA A 17 -9.984 0.821 -2.397 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.484 2.106 -3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.987 0.785 -5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.502 1.569 -4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.777 -0.163 -4.357 1.00 0.00 H new ATOM 305 N LYS A 18 -12.592 -0.825 -1.921 1.00 0.00 N ATOM 306 CA LYS A 18 -13.540 -1.880 -1.478 1.00 0.00 C ATOM 307 C LYS A 18 -14.439 -1.303 -0.391 1.00 0.00 C ATOM 308 O LYS A 18 -15.499 -1.818 -0.097 1.00 0.00 O ATOM 309 CB LYS A 18 -12.666 -3.002 -0.921 1.00 0.00 C ATOM 310 CG LYS A 18 -12.441 -4.055 -2.006 1.00 0.00 C ATOM 311 CD LYS A 18 -11.206 -4.892 -1.660 1.00 0.00 C ATOM 312 CE LYS A 18 -10.973 -5.936 -2.756 1.00 0.00 C ATOM 313 NZ LYS A 18 -9.891 -6.823 -2.234 1.00 0.00 N ATOM 0 H LYS A 18 -11.655 -0.888 -1.523 1.00 0.00 H new ATOM 0 HA LYS A 18 -14.179 -2.245 -2.282 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.710 -2.601 -0.584 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.145 -3.455 -0.053 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.317 -4.698 -2.090 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.306 -3.572 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.332 -4.248 -1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.345 -5.384 -0.698 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.882 -6.502 -2.959 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.676 -5.463 -3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.680 -7.562 -2.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.035 -6.259 -2.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.203 -7.266 -1.346 1.00 0.00 H new ATOM 327 N LYS A 19 -14.018 -0.219 0.196 1.00 0.00 N ATOM 328 CA LYS A 19 -14.835 0.427 1.259 1.00 0.00 C ATOM 329 C LYS A 19 -15.932 1.267 0.614 1.00 0.00 C ATOM 330 O LYS A 19 -16.919 1.612 1.233 1.00 0.00 O ATOM 331 CB LYS A 19 -13.853 1.308 2.033 1.00 0.00 C ATOM 332 CG LYS A 19 -14.626 2.316 2.882 1.00 0.00 C ATOM 333 CD LYS A 19 -15.641 1.577 3.760 1.00 0.00 C ATOM 334 CE LYS A 19 -15.295 1.795 5.236 1.00 0.00 C ATOM 335 NZ LYS A 19 -14.136 0.895 5.500 1.00 0.00 N ATOM 0 H LYS A 19 -13.138 0.250 -0.016 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.325 -0.293 1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.220 0.691 2.670 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.194 1.831 1.340 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.937 2.885 3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.139 3.031 2.239 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.648 1.940 3.554 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.632 0.512 3.527 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.038 2.836 5.431 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.140 1.549 5.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.896 0.926 6.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.385 -0.079 5.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.318 1.210 4.941 1.00 0.00 H new ATOM 349 N PHE A 20 -15.760 1.590 -0.632 1.00 0.00 N ATOM 350 CA PHE A 20 -16.783 2.405 -1.344 1.00 0.00 C ATOM 351 C PHE A 20 -17.588 1.528 -2.309 1.00 0.00 C ATOM 352 O PHE A 20 -17.966 0.421 -1.979 1.00 0.00 O ATOM 353 CB PHE A 20 -15.974 3.451 -2.104 1.00 0.00 C ATOM 354 CG PHE A 20 -15.027 4.130 -1.147 1.00 0.00 C ATOM 355 CD1 PHE A 20 -15.529 4.762 -0.004 1.00 0.00 C ATOM 356 CD2 PHE A 20 -13.651 4.130 -1.401 1.00 0.00 C ATOM 357 CE1 PHE A 20 -14.654 5.397 0.885 1.00 0.00 C ATOM 358 CE2 PHE A 20 -12.776 4.764 -0.511 1.00 0.00 C ATOM 359 CZ PHE A 20 -13.278 5.398 0.632 1.00 0.00 C ATOM 0 H PHE A 20 -14.951 1.325 -1.194 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.506 2.858 -0.665 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.417 2.980 -2.914 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.640 4.184 -2.559 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.591 4.760 0.192 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.264 3.641 -2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -15.041 5.886 1.767 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.714 4.764 -0.706 1.00 0.00 H new ATOM 0 HZ PHE A 20 -12.603 5.888 1.318 1.00 0.00 H new HETATM 369 N NH2 A 21 -17.870 1.981 -3.500 1.00 0.00 N TER 372 NH2 A 21