USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 189 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0656 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -119:sc=-0.00535 (180deg=-0.386) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.794 -11.283 9.903 1.00 0.00 N ATOM 2 CA LYS A 1 6.426 -10.846 10.311 1.00 0.00 C ATOM 3 C LYS A 1 6.506 -9.535 11.099 1.00 0.00 C ATOM 4 O LYS A 1 6.564 -9.534 12.314 1.00 0.00 O ATOM 5 CB LYS A 1 5.897 -11.972 11.202 1.00 0.00 C ATOM 6 CG LYS A 1 5.235 -13.043 10.333 1.00 0.00 C ATOM 7 CD LYS A 1 5.166 -14.363 11.107 1.00 0.00 C ATOM 8 CE LYS A 1 4.639 -14.103 12.523 1.00 0.00 C ATOM 9 NZ LYS A 1 4.759 -15.409 13.233 1.00 0.00 N ATOM 0 H1 LYS A 1 7.729 -12.173 9.369 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.228 -10.551 9.305 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.379 -11.429 10.750 1.00 0.00 H new ATOM 0 HA LYS A 1 5.777 -10.666 9.454 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.713 -12.409 11.777 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.178 -11.575 11.919 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.233 -12.725 10.047 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.801 -13.179 9.412 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.514 -15.066 10.589 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.154 -14.820 11.154 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.220 -13.328 13.023 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.604 -13.761 12.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.416 -15.306 14.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.190 -16.126 12.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.755 -15.707 13.246 1.00 0.00 H new ATOM 25 N TRP A 2 6.514 -8.418 10.421 1.00 0.00 N ATOM 26 CA TRP A 2 6.597 -7.114 11.141 1.00 0.00 C ATOM 27 C TRP A 2 6.229 -5.955 10.198 1.00 0.00 C ATOM 28 O TRP A 2 5.149 -5.920 9.644 1.00 0.00 O ATOM 29 CB TRP A 2 8.053 -7.021 11.601 1.00 0.00 C ATOM 30 CG TRP A 2 8.170 -6.006 12.693 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.992 -4.933 12.669 1.00 0.00 C ATOM 32 CD2 TRP A 2 7.459 -5.951 13.964 1.00 0.00 C ATOM 33 NE1 TRP A 2 8.832 -4.222 13.845 1.00 0.00 N ATOM 34 CE2 TRP A 2 7.899 -4.809 14.675 1.00 0.00 C ATOM 35 CE3 TRP A 2 6.485 -6.771 14.564 1.00 0.00 C ATOM 36 CZ2 TRP A 2 7.392 -4.492 15.936 1.00 0.00 C ATOM 37 CZ3 TRP A 2 5.973 -6.454 15.832 1.00 0.00 C ATOM 38 CH2 TRP A 2 6.425 -5.318 16.517 1.00 0.00 C ATOM 0 H TRP A 2 6.467 -8.352 9.404 1.00 0.00 H new ATOM 0 HA TRP A 2 5.904 -7.051 11.980 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.396 -7.993 11.956 1.00 0.00 H new ATOM 0 HB3 TRP A 2 8.693 -6.744 10.763 1.00 0.00 H new ATOM 0 HD1 TRP A 2 9.663 -4.673 11.864 1.00 0.00 H new ATOM 0 HE1 TRP A 2 9.342 -3.368 14.071 1.00 0.00 H new ATOM 0 HE3 TRP A 2 6.129 -7.649 14.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.744 -3.615 16.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.226 -7.090 16.283 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.027 -5.081 17.493 1.00 0.00 H new ATOM 49 N LYS A 3 7.111 -5.003 10.014 1.00 0.00 N ATOM 50 CA LYS A 3 6.796 -3.853 9.114 1.00 0.00 C ATOM 51 C LYS A 3 6.176 -4.343 7.806 1.00 0.00 C ATOM 52 O LYS A 3 5.477 -3.619 7.125 1.00 0.00 O ATOM 53 CB LYS A 3 8.146 -3.187 8.839 1.00 0.00 C ATOM 54 CG LYS A 3 8.346 -2.003 9.786 1.00 0.00 C ATOM 55 CD LYS A 3 9.492 -1.131 9.267 1.00 0.00 C ATOM 56 CE LYS A 3 9.725 0.039 10.224 1.00 0.00 C ATOM 57 NZ LYS A 3 11.128 -0.127 10.696 1.00 0.00 N ATOM 0 H LYS A 3 8.034 -4.974 10.448 1.00 0.00 H new ATOM 0 HA LYS A 3 6.078 -3.169 9.566 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.951 -3.910 8.971 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.189 -2.847 7.804 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.429 -1.417 9.854 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.571 -2.360 10.791 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.401 -1.725 9.176 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.255 -0.757 8.271 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.588 0.996 9.720 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.022 0.014 11.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.364 0.639 11.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.226 -1.043 11.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.774 -0.093 9.882 1.00 0.00 H new ATOM 71 N LEU A 4 6.437 -5.562 7.450 1.00 0.00 N ATOM 72 CA LEU A 4 5.877 -6.105 6.180 1.00 0.00 C ATOM 73 C LEU A 4 4.398 -5.751 6.047 1.00 0.00 C ATOM 74 O LEU A 4 3.863 -5.682 4.960 1.00 0.00 O ATOM 75 CB LEU A 4 6.058 -7.620 6.280 1.00 0.00 C ATOM 76 CG LEU A 4 7.515 -7.986 5.990 1.00 0.00 C ATOM 77 CD1 LEU A 4 7.989 -9.032 7.000 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.625 -8.562 4.575 1.00 0.00 C ATOM 0 H LEU A 4 7.015 -6.212 7.982 1.00 0.00 H new ATOM 0 HA LEU A 4 6.377 -5.689 5.305 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.778 -7.964 7.275 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.399 -8.122 5.572 1.00 0.00 H new ATOM 0 HG LEU A 4 8.135 -7.093 6.070 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.027 -9.293 6.794 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.911 -8.626 8.008 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.368 -9.924 6.919 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.663 -8.823 4.368 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.004 -9.454 4.496 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.287 -7.819 3.853 1.00 0.00 H new ATOM 90 N PHE A 5 3.738 -5.533 7.143 1.00 0.00 N ATOM 91 CA PHE A 5 2.284 -5.195 7.087 1.00 0.00 C ATOM 92 C PHE A 5 2.070 -3.784 6.537 1.00 0.00 C ATOM 93 O PHE A 5 0.956 -3.364 6.300 1.00 0.00 O ATOM 94 CB PHE A 5 1.792 -5.277 8.530 1.00 0.00 C ATOM 95 CG PHE A 5 0.306 -5.002 8.561 1.00 0.00 C ATOM 96 CD1 PHE A 5 -0.600 -6.030 8.280 1.00 0.00 C ATOM 97 CD2 PHE A 5 -0.164 -3.717 8.860 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.977 -5.775 8.298 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.541 -3.462 8.880 1.00 0.00 C ATOM 100 CZ PHE A 5 -2.447 -4.491 8.598 1.00 0.00 C ATOM 0 H PHE A 5 4.138 -5.573 8.080 1.00 0.00 H new ATOM 0 HA PHE A 5 1.743 -5.875 6.428 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.001 -6.264 8.943 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.322 -4.553 9.150 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.238 -7.021 8.049 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.535 -2.923 9.075 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.676 -6.569 8.080 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.904 -2.472 9.113 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.509 -4.294 8.612 1.00 0.00 H new ATOM 110 N LYS A 6 3.123 -3.048 6.335 1.00 0.00 N ATOM 111 CA LYS A 6 2.965 -1.664 5.800 1.00 0.00 C ATOM 112 C LYS A 6 3.139 -1.660 4.280 1.00 0.00 C ATOM 113 O LYS A 6 2.611 -0.811 3.588 1.00 0.00 O ATOM 114 CB LYS A 6 4.065 -0.844 6.473 1.00 0.00 C ATOM 115 CG LYS A 6 3.427 0.201 7.392 1.00 0.00 C ATOM 116 CD LYS A 6 4.370 1.396 7.544 1.00 0.00 C ATOM 117 CE LYS A 6 5.420 1.089 8.614 1.00 0.00 C ATOM 118 NZ LYS A 6 6.683 0.865 7.856 1.00 0.00 N ATOM 0 H LYS A 6 4.084 -3.340 6.515 1.00 0.00 H new ATOM 0 HA LYS A 6 1.976 -1.255 6.005 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.722 -1.497 7.047 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.682 -0.354 5.720 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.473 0.528 6.980 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.219 -0.237 8.368 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.857 1.611 6.593 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.804 2.286 7.820 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.522 1.916 9.317 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.146 0.209 9.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.453 0.648 8.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.557 0.068 7.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.921 1.722 7.318 1.00 0.00 H new ATOM 132 N LYS A 7 3.869 -2.604 3.751 1.00 0.00 N ATOM 133 CA LYS A 7 4.066 -2.651 2.273 1.00 0.00 C ATOM 134 C LYS A 7 3.394 -3.898 1.694 1.00 0.00 C ATOM 135 O LYS A 7 3.631 -4.277 0.564 1.00 0.00 O ATOM 136 CB LYS A 7 5.581 -2.713 2.073 1.00 0.00 C ATOM 137 CG LYS A 7 6.135 -3.996 2.694 1.00 0.00 C ATOM 138 CD LYS A 7 7.405 -3.672 3.483 1.00 0.00 C ATOM 139 CE LYS A 7 8.465 -4.743 3.211 1.00 0.00 C ATOM 140 NZ LYS A 7 9.746 -3.993 3.086 1.00 0.00 N ATOM 0 H LYS A 7 4.337 -3.343 4.276 1.00 0.00 H new ATOM 0 HA LYS A 7 3.627 -1.790 1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.818 -2.681 1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.053 -1.844 2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.391 -4.446 3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.354 -4.725 1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.783 -2.691 3.196 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.182 -3.629 4.549 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.510 -5.469 4.023 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.241 -5.297 2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.522 -4.660 2.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.676 -3.314 2.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.936 -3.481 3.971 1.00 0.00 H new ATOM 154 N ILE A 8 2.559 -4.541 2.464 1.00 0.00 N ATOM 155 CA ILE A 8 1.874 -5.767 1.959 1.00 0.00 C ATOM 156 C ILE A 8 0.363 -5.526 1.791 1.00 0.00 C ATOM 157 O ILE A 8 -0.131 -5.519 0.681 1.00 0.00 O ATOM 158 CB ILE A 8 2.161 -6.845 3.013 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.519 -7.482 2.722 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.078 -7.930 2.972 1.00 0.00 C ATOM 161 CD1 ILE A 8 3.867 -8.465 3.840 1.00 0.00 C ATOM 0 H ILE A 8 2.321 -4.272 3.419 1.00 0.00 H new ATOM 0 HA ILE A 8 2.235 -6.063 0.974 1.00 0.00 H new ATOM 0 HB ILE A 8 2.166 -6.384 4.001 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.493 -7.999 1.763 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.286 -6.711 2.648 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.294 -8.688 3.725 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.106 -7.482 3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.063 -8.392 1.985 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.836 -8.921 3.635 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.910 -7.934 4.791 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.104 -9.242 3.892 1.00 0.00 H new ATOM 173 N PRO A 9 -0.335 -5.348 2.889 1.00 0.00 N ATOM 174 CA PRO A 9 -1.803 -5.123 2.821 1.00 0.00 C ATOM 175 C PRO A 9 -2.144 -3.737 2.255 1.00 0.00 C ATOM 176 O PRO A 9 -2.996 -3.045 2.776 1.00 0.00 O ATOM 177 CB PRO A 9 -2.250 -5.232 4.276 1.00 0.00 C ATOM 178 CG PRO A 9 -1.037 -4.891 5.077 1.00 0.00 C ATOM 179 CD PRO A 9 0.153 -5.345 4.274 1.00 0.00 C ATOM 0 HA PRO A 9 -2.298 -5.835 2.161 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.070 -4.547 4.490 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.606 -6.236 4.506 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.988 -3.819 5.269 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.062 -5.387 6.047 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.000 -4.670 4.398 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.488 -6.336 4.582 1.00 0.00 H new ATOM 187 N LYS A 10 -1.519 -3.335 1.181 1.00 0.00 N ATOM 188 CA LYS A 10 -1.858 -2.011 0.588 1.00 0.00 C ATOM 189 C LYS A 10 -3.136 -2.162 -0.238 1.00 0.00 C ATOM 190 O LYS A 10 -3.774 -1.197 -0.611 1.00 0.00 O ATOM 191 CB LYS A 10 -0.671 -1.651 -0.309 1.00 0.00 C ATOM 192 CG LYS A 10 0.458 -1.065 0.543 1.00 0.00 C ATOM 193 CD LYS A 10 0.761 0.362 0.082 1.00 0.00 C ATOM 194 CE LYS A 10 1.422 1.137 1.225 1.00 0.00 C ATOM 195 NZ LYS A 10 1.351 2.570 0.818 1.00 0.00 N ATOM 0 H LYS A 10 -0.795 -3.861 0.693 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.030 -1.238 1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.319 -2.537 -0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.980 -0.931 -1.066 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.171 -1.065 1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.351 -1.683 0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.419 0.343 -0.787 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.159 0.860 -0.225 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.901 0.969 2.168 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.455 0.820 1.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.786 3.162 1.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.861 2.702 -0.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.356 2.847 0.694 1.00 0.00 H new ATOM 209 N PHE A 11 -3.509 -3.383 -0.518 1.00 0.00 N ATOM 210 CA PHE A 11 -4.740 -3.644 -1.310 1.00 0.00 C ATOM 211 C PHE A 11 -5.982 -3.259 -0.490 1.00 0.00 C ATOM 212 O PHE A 11 -6.874 -2.591 -0.974 1.00 0.00 O ATOM 213 CB PHE A 11 -4.680 -5.155 -1.581 1.00 0.00 C ATOM 214 CG PHE A 11 -6.068 -5.756 -1.601 1.00 0.00 C ATOM 215 CD1 PHE A 11 -6.851 -5.682 -2.758 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.565 -6.392 -0.458 1.00 0.00 C ATOM 217 CE1 PHE A 11 -8.133 -6.245 -2.772 1.00 0.00 C ATOM 218 CE2 PHE A 11 -7.846 -6.953 -0.470 1.00 0.00 C ATOM 219 CZ PHE A 11 -8.631 -6.881 -1.627 1.00 0.00 C ATOM 0 H PHE A 11 -3.004 -4.220 -0.226 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.801 -3.066 -2.232 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.187 -5.338 -2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.079 -5.643 -0.813 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.467 -5.191 -3.640 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.959 -6.450 0.434 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.738 -6.189 -3.665 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.230 -7.442 0.413 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.620 -7.315 -1.637 1.00 0.00 H new ATOM 229 N LEU A 12 -6.042 -3.678 0.745 1.00 0.00 N ATOM 230 CA LEU A 12 -7.223 -3.339 1.594 1.00 0.00 C ATOM 231 C LEU A 12 -7.533 -1.841 1.504 1.00 0.00 C ATOM 232 O LEU A 12 -8.633 -1.407 1.785 1.00 0.00 O ATOM 233 CB LEU A 12 -6.804 -3.709 3.016 1.00 0.00 C ATOM 234 CG LEU A 12 -7.136 -5.179 3.283 1.00 0.00 C ATOM 235 CD1 LEU A 12 -6.020 -5.810 4.119 1.00 0.00 C ATOM 236 CD2 LEU A 12 -8.459 -5.273 4.048 1.00 0.00 C ATOM 0 H LEU A 12 -5.325 -4.240 1.204 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.122 -3.869 1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.736 -3.537 3.147 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.320 -3.073 3.735 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.225 -5.709 2.335 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.256 -6.857 4.310 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.077 -5.743 3.577 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.931 -5.280 5.067 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.696 -6.320 4.238 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.369 -4.743 4.996 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.255 -4.823 3.455 1.00 0.00 H new ATOM 248 N HIS A 13 -6.570 -1.050 1.122 1.00 0.00 N ATOM 249 CA HIS A 13 -6.802 0.418 1.020 1.00 0.00 C ATOM 250 C HIS A 13 -7.943 0.720 0.043 1.00 0.00 C ATOM 251 O HIS A 13 -8.646 1.699 0.185 1.00 0.00 O ATOM 252 CB HIS A 13 -5.484 0.984 0.493 1.00 0.00 C ATOM 253 CG HIS A 13 -5.405 2.451 0.809 1.00 0.00 C ATOM 254 ND1 HIS A 13 -6.023 3.411 0.023 1.00 0.00 N ATOM 255 CD2 HIS A 13 -4.784 3.139 1.822 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.765 4.612 0.572 1.00 0.00 C ATOM 257 NE2 HIS A 13 -5.013 4.503 1.671 1.00 0.00 N ATOM 0 H HIS A 13 -5.629 -1.358 0.875 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.088 0.855 1.976 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.643 0.458 0.946 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.414 0.829 -0.584 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.206 2.690 2.616 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.122 5.550 0.173 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.679 5.258 2.270 1.00 0.00 H new ATOM 265 N SER A 14 -8.130 -0.107 -0.949 1.00 0.00 N ATOM 266 CA SER A 14 -9.226 0.150 -1.928 1.00 0.00 C ATOM 267 C SER A 14 -10.586 -0.071 -1.266 1.00 0.00 C ATOM 268 O SER A 14 -11.603 0.413 -1.725 1.00 0.00 O ATOM 269 CB SER A 14 -9.000 -0.855 -3.057 1.00 0.00 C ATOM 270 OG SER A 14 -7.604 -1.007 -3.276 1.00 0.00 O ATOM 0 H SER A 14 -7.575 -0.945 -1.124 1.00 0.00 H new ATOM 0 HA SER A 14 -9.218 1.176 -2.297 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.446 -1.815 -2.800 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.488 -0.511 -3.969 1.00 0.00 H new ATOM 0 HG SER A 14 -7.455 -1.652 -3.998 1.00 0.00 H new ATOM 276 N ALA A 15 -10.605 -0.795 -0.188 1.00 0.00 N ATOM 277 CA ALA A 15 -11.893 -1.054 0.518 1.00 0.00 C ATOM 278 C ALA A 15 -12.342 0.202 1.270 1.00 0.00 C ATOM 279 O ALA A 15 -13.489 0.334 1.646 1.00 0.00 O ATOM 280 CB ALA A 15 -11.587 -2.187 1.498 1.00 0.00 C ATOM 0 H ALA A 15 -9.783 -1.222 0.240 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.697 -1.318 -0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.488 -2.437 2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.248 -3.064 0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.807 -1.869 2.189 1.00 0.00 H new ATOM 286 N LYS A 16 -11.446 1.125 1.489 1.00 0.00 N ATOM 287 CA LYS A 16 -11.820 2.372 2.214 1.00 0.00 C ATOM 288 C LYS A 16 -13.018 3.039 1.537 1.00 0.00 C ATOM 289 O LYS A 16 -13.757 3.782 2.152 1.00 0.00 O ATOM 290 CB LYS A 16 -10.587 3.272 2.124 1.00 0.00 C ATOM 291 CG LYS A 16 -9.839 3.247 3.459 1.00 0.00 C ATOM 292 CD LYS A 16 -9.511 4.679 3.890 1.00 0.00 C ATOM 293 CE LYS A 16 -10.794 5.382 4.340 1.00 0.00 C ATOM 294 NZ LYS A 16 -10.848 6.632 3.530 1.00 0.00 N ATOM 0 H LYS A 16 -10.470 1.069 1.197 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.106 2.176 3.247 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.933 2.931 1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.885 4.292 1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.448 2.758 4.219 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.922 2.666 3.363 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.785 4.668 4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.056 5.224 3.063 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.670 4.758 4.163 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.770 5.603 5.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.701 7.171 3.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.004 7.208 3.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.876 6.390 2.519 1.00 0.00 H new ATOM 308 N LYS A 17 -13.217 2.785 0.272 1.00 0.00 N ATOM 309 CA LYS A 17 -14.369 3.413 -0.436 1.00 0.00 C ATOM 310 C LYS A 17 -15.684 2.791 0.042 1.00 0.00 C ATOM 311 O LYS A 17 -16.727 3.414 0.001 1.00 0.00 O ATOM 312 CB LYS A 17 -14.136 3.115 -1.918 1.00 0.00 C ATOM 313 CG LYS A 17 -13.433 4.305 -2.572 1.00 0.00 C ATOM 314 CD LYS A 17 -14.062 4.585 -3.936 1.00 0.00 C ATOM 315 CE LYS A 17 -13.389 5.805 -4.568 1.00 0.00 C ATOM 316 NZ LYS A 17 -12.056 5.317 -5.021 1.00 0.00 N ATOM 0 H LYS A 17 -12.635 2.173 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.438 4.484 -0.245 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.530 2.215 -2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -15.087 2.922 -2.415 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.516 5.185 -1.934 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.370 4.094 -2.687 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.949 3.717 -4.585 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.132 4.763 -3.825 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.974 6.190 -5.404 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.288 6.618 -3.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.307 5.846 -4.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.964 4.304 -4.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.965 5.459 -6.047 1.00 0.00 H new ATOM 330 N PHE A 18 -15.643 1.569 0.500 1.00 0.00 N ATOM 331 CA PHE A 18 -16.892 0.913 0.982 1.00 0.00 C ATOM 332 C PHE A 18 -17.226 1.387 2.397 1.00 0.00 C ATOM 333 O PHE A 18 -18.374 1.624 2.722 1.00 0.00 O ATOM 334 CB PHE A 18 -16.581 -0.584 0.979 1.00 0.00 C ATOM 335 CG PHE A 18 -17.848 -1.358 0.713 1.00 0.00 C ATOM 336 CD1 PHE A 18 -18.455 -1.294 -0.547 1.00 0.00 C ATOM 337 CD2 PHE A 18 -18.418 -2.140 1.725 1.00 0.00 C ATOM 338 CE1 PHE A 18 -19.631 -2.010 -0.795 1.00 0.00 C ATOM 339 CE2 PHE A 18 -19.596 -2.857 1.477 1.00 0.00 C ATOM 340 CZ PHE A 18 -20.201 -2.792 0.217 1.00 0.00 C ATOM 0 H PHE A 18 -14.800 0.998 0.561 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.751 1.152 0.355 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -15.836 -0.810 0.216 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.155 -0.880 1.938 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -18.015 -0.692 -1.328 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -17.950 -2.191 2.697 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -20.099 -1.960 -1.767 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.037 -3.459 2.258 1.00 0.00 H new ATOM 0 HZ PHE A 18 -21.108 -3.345 0.025 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.261 1.537 3.262 1.00 0.00 N TER 353 NH2 A 19