USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 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+ -136:sc= 0 (180deg=-0.104) USER MOD Single : A 6 LYS NZ :NH3+ -149:sc= -0.525 (180deg=-2.87!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.24) USER MOD Single : A 15 HIS : no HD1:sc= -0.502 X(o=-0.5,f=-0.87) USER MOD Single : A 16 SER OG : rot -85:sc= 0.15 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -147:sc= -0.114 (180deg=-0.469) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.551 4.509 -3.460 1.00 0.00 N ATOM 2 CA LYS A 1 15.559 3.464 -3.846 1.00 0.00 C ATOM 3 C LYS A 1 15.504 2.374 -2.774 1.00 0.00 C ATOM 4 O LYS A 1 16.433 1.611 -2.603 1.00 0.00 O ATOM 5 CB LYS A 1 16.078 2.892 -5.166 1.00 0.00 C ATOM 6 CG LYS A 1 15.033 1.947 -5.761 1.00 0.00 C ATOM 7 CD LYS A 1 14.114 2.730 -6.699 1.00 0.00 C ATOM 8 CE LYS A 1 13.321 1.753 -7.570 1.00 0.00 C ATOM 9 NZ LYS A 1 11.907 2.216 -7.482 1.00 0.00 N ATOM 0 H1 LYS A 1 16.582 5.246 -4.193 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.272 4.935 -2.553 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.492 4.076 -3.364 1.00 0.00 H new ATOM 0 HA LYS A 1 14.551 3.866 -3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.292 3.700 -5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.014 2.358 -5.000 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.524 1.140 -6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.449 1.485 -4.965 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.432 3.354 -6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.702 3.399 -7.327 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.677 1.765 -8.600 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.424 0.730 -7.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.302 1.594 -8.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.593 2.187 -6.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.838 3.190 -7.839 1.00 0.00 H new ATOM 25 N TRP A 2 14.424 2.297 -2.048 1.00 0.00 N ATOM 26 CA TRP A 2 14.318 1.257 -0.986 1.00 0.00 C ATOM 27 C TRP A 2 13.127 0.335 -1.262 1.00 0.00 C ATOM 28 O TRP A 2 12.385 0.528 -2.205 1.00 0.00 O ATOM 29 CB TRP A 2 14.113 2.035 0.313 1.00 0.00 C ATOM 30 CG TRP A 2 14.931 1.413 1.398 1.00 0.00 C ATOM 31 CD1 TRP A 2 14.435 0.895 2.544 1.00 0.00 C ATOM 32 CD2 TRP A 2 16.377 1.234 1.460 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.482 0.405 3.304 1.00 0.00 N ATOM 34 CE2 TRP A 2 16.698 0.591 2.678 1.00 0.00 C ATOM 35 CE3 TRP A 2 17.429 1.561 0.585 1.00 0.00 C ATOM 36 CZ2 TRP A 2 18.017 0.286 3.019 1.00 0.00 C ATOM 37 CZ3 TRP A 2 18.758 1.255 0.925 1.00 0.00 C ATOM 38 CH2 TRP A 2 19.050 0.618 2.139 1.00 0.00 C ATOM 0 H TRP A 2 13.612 2.907 -2.143 1.00 0.00 H new ATOM 0 HA TRP A 2 15.202 0.621 -0.941 1.00 0.00 H new ATOM 0 HB2 TRP A 2 14.403 3.077 0.176 1.00 0.00 H new ATOM 0 HB3 TRP A 2 13.059 2.031 0.590 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.391 0.868 2.821 1.00 0.00 H new ATOM 0 HE1 TRP A 2 15.369 -0.039 4.215 1.00 0.00 H new ATOM 0 HE3 TRP A 2 17.214 2.050 -0.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 18.237 -0.203 3.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 19.559 1.512 0.247 1.00 0.00 H new ATOM 0 HH2 TRP A 2 20.073 0.384 2.394 1.00 0.00 H new ATOM 49 N LYS A 3 12.942 -0.670 -0.450 1.00 0.00 N ATOM 50 CA LYS A 3 11.804 -1.609 -0.670 1.00 0.00 C ATOM 51 C LYS A 3 10.523 -1.072 -0.021 1.00 0.00 C ATOM 52 O LYS A 3 9.631 -1.824 0.319 1.00 0.00 O ATOM 53 CB LYS A 3 12.235 -2.915 -0.001 1.00 0.00 C ATOM 54 CG LYS A 3 13.140 -3.704 -0.950 1.00 0.00 C ATOM 55 CD LYS A 3 13.467 -5.063 -0.328 1.00 0.00 C ATOM 56 CE LYS A 3 14.422 -5.829 -1.244 1.00 0.00 C ATOM 57 NZ LYS A 3 15.773 -5.281 -0.937 1.00 0.00 N ATOM 0 H LYS A 3 13.529 -0.882 0.356 1.00 0.00 H new ATOM 0 HA LYS A 3 11.584 -1.741 -1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.763 -2.702 0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.359 -3.509 0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.645 -3.841 -1.912 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.058 -3.148 -1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.920 -4.925 0.654 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.552 -5.636 -0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.378 -6.901 -1.052 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.166 -5.682 -2.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.290 -5.115 -1.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.675 -4.384 -0.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 16.299 -5.961 -0.352 1.00 0.00 H new ATOM 71 N LEU A 4 10.417 0.219 0.149 1.00 0.00 N ATOM 72 CA LEU A 4 9.184 0.784 0.773 1.00 0.00 C ATOM 73 C LEU A 4 8.012 0.668 -0.196 1.00 0.00 C ATOM 74 O LEU A 4 6.862 0.781 0.178 1.00 0.00 O ATOM 75 CB LEU A 4 9.506 2.254 1.052 1.00 0.00 C ATOM 76 CG LEU A 4 9.508 3.045 -0.258 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.168 3.764 -0.425 1.00 0.00 C ATOM 78 CD2 LEU A 4 10.635 4.079 -0.222 1.00 0.00 C ATOM 0 H LEU A 4 11.126 0.903 -0.115 1.00 0.00 H new ATOM 0 HA LEU A 4 8.904 0.255 1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.770 2.673 1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.478 2.336 1.538 1.00 0.00 H new ATOM 0 HG LEU A 4 9.661 2.362 -1.094 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.171 4.327 -1.358 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.362 3.031 -0.446 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.015 4.447 0.410 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.640 4.645 -1.154 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.478 4.760 0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.592 3.571 -0.101 1.00 0.00 H new ATOM 90 N PHE A 5 8.305 0.445 -1.440 1.00 0.00 N ATOM 91 CA PHE A 5 7.227 0.322 -2.459 1.00 0.00 C ATOM 92 C PHE A 5 6.515 -1.021 -2.327 1.00 0.00 C ATOM 93 O PHE A 5 5.386 -1.188 -2.741 1.00 0.00 O ATOM 94 CB PHE A 5 7.953 0.415 -3.793 1.00 0.00 C ATOM 95 CG PHE A 5 7.738 1.789 -4.378 1.00 0.00 C ATOM 96 CD1 PHE A 5 7.921 2.923 -3.578 1.00 0.00 C ATOM 97 CD2 PHE A 5 7.355 1.930 -5.714 1.00 0.00 C ATOM 98 CE1 PHE A 5 7.721 4.200 -4.115 1.00 0.00 C ATOM 99 CE2 PHE A 5 7.154 3.207 -6.253 1.00 0.00 C ATOM 100 CZ PHE A 5 7.336 4.342 -5.453 1.00 0.00 C ATOM 0 H PHE A 5 9.253 0.341 -1.801 1.00 0.00 H new ATOM 0 HA PHE A 5 6.461 1.090 -2.349 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.018 0.227 -3.655 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.581 -0.347 -4.477 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.217 2.812 -2.545 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.214 1.055 -6.331 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.864 5.075 -3.498 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.859 3.316 -7.286 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.179 5.327 -5.868 1.00 0.00 H new ATOM 110 N LYS A 6 7.176 -1.974 -1.751 1.00 0.00 N ATOM 111 CA LYS A 6 6.562 -3.323 -1.575 1.00 0.00 C ATOM 112 C LYS A 6 5.319 -3.238 -0.686 1.00 0.00 C ATOM 113 O LYS A 6 4.574 -4.189 -0.554 1.00 0.00 O ATOM 114 CB LYS A 6 7.643 -4.164 -0.896 1.00 0.00 C ATOM 115 CG LYS A 6 7.737 -5.528 -1.581 1.00 0.00 C ATOM 116 CD LYS A 6 9.182 -6.022 -1.535 1.00 0.00 C ATOM 117 CE LYS A 6 9.785 -5.949 -2.938 1.00 0.00 C ATOM 118 NZ LYS A 6 8.833 -6.702 -3.803 1.00 0.00 N ATOM 0 H LYS A 6 8.125 -1.883 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 6 6.241 -3.751 -2.525 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.604 -3.652 -0.950 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.408 -4.292 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.081 -6.243 -1.084 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.400 -5.452 -2.615 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.765 -5.413 -0.844 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.217 -7.046 -1.164 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.889 -4.916 -3.270 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.780 -6.394 -2.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.353 -7.149 -4.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.358 -7.435 -3.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.123 -6.048 -4.189 1.00 0.00 H new ATOM 132 N LYS A 7 5.092 -2.111 -0.074 1.00 0.00 N ATOM 133 CA LYS A 7 3.899 -1.967 0.810 1.00 0.00 C ATOM 134 C LYS A 7 3.566 -0.486 1.013 1.00 0.00 C ATOM 135 O LYS A 7 3.283 -0.049 2.110 1.00 0.00 O ATOM 136 CB LYS A 7 4.316 -2.606 2.135 1.00 0.00 C ATOM 137 CG LYS A 7 3.076 -2.876 2.986 1.00 0.00 C ATOM 138 CD LYS A 7 3.387 -2.573 4.453 1.00 0.00 C ATOM 139 CE LYS A 7 3.272 -3.861 5.272 1.00 0.00 C ATOM 140 NZ LYS A 7 4.299 -3.735 6.344 1.00 0.00 N ATOM 0 H LYS A 7 5.681 -1.281 -0.147 1.00 0.00 H new ATOM 0 HA LYS A 7 3.011 -2.437 0.388 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.852 -3.537 1.949 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.000 -1.946 2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.246 -2.258 2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.766 -3.915 2.876 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.391 -2.158 4.546 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.695 -1.822 4.836 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.273 -3.971 5.694 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.455 -4.739 4.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.278 -4.583 6.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.241 -3.639 5.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.096 -2.895 6.922 1.00 0.00 H new ATOM 154 N ILE A 8 3.601 0.290 -0.036 1.00 0.00 N ATOM 155 CA ILE A 8 3.291 1.740 0.103 1.00 0.00 C ATOM 156 C ILE A 8 1.844 1.934 0.565 1.00 0.00 C ATOM 157 O ILE A 8 1.569 2.699 1.468 1.00 0.00 O ATOM 158 CB ILE A 8 3.505 2.357 -1.288 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.080 1.386 -2.398 1.00 0.00 C ATOM 160 CG2 ILE A 8 4.980 2.706 -1.471 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.271 2.138 -3.456 1.00 0.00 C ATOM 0 H ILE A 8 3.830 -0.017 -0.981 1.00 0.00 H new ATOM 0 HA ILE A 8 3.929 2.216 0.847 1.00 0.00 H new ATOM 0 HB ILE A 8 2.892 3.255 -1.357 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.960 0.931 -2.854 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.484 0.576 -1.978 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.131 3.144 -2.458 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.282 3.422 -0.707 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.582 1.802 -1.379 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.970 1.447 -4.243 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.383 2.572 -2.995 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.882 2.932 -3.885 1.00 0.00 H new ATOM 173 N GLY A 9 0.919 1.247 -0.043 1.00 0.00 N ATOM 174 CA GLY A 9 -0.507 1.397 0.365 1.00 0.00 C ATOM 175 C GLY A 9 -1.317 0.198 -0.130 1.00 0.00 C ATOM 176 O GLY A 9 -2.525 0.262 -0.254 1.00 0.00 O ATOM 0 H GLY A 9 1.087 0.589 -0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.578 1.472 1.450 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.917 2.319 -0.046 1.00 0.00 H new ATOM 180 N ILE A 10 -0.669 -0.899 -0.410 1.00 0.00 N ATOM 181 CA ILE A 10 -1.414 -2.096 -0.889 1.00 0.00 C ATOM 182 C ILE A 10 -2.366 -2.579 0.200 1.00 0.00 C ATOM 183 O ILE A 10 -3.494 -2.951 -0.057 1.00 0.00 O ATOM 184 CB ILE A 10 -0.346 -3.145 -1.162 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.009 -4.417 -1.694 1.00 0.00 C ATOM 186 CG2 ILE A 10 0.380 -3.454 0.142 1.00 0.00 C ATOM 187 CD1 ILE A 10 -0.747 -4.540 -3.195 1.00 0.00 C ATOM 0 H ILE A 10 0.341 -1.018 -0.328 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.012 -1.887 -1.776 1.00 0.00 H new ATOM 0 HB ILE A 10 0.363 -2.774 -1.902 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.616 -5.290 -1.173 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.082 -4.388 -1.503 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.149 -4.205 -0.039 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.844 -2.545 0.525 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.333 -3.834 0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.219 -5.446 -3.574 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.161 -3.673 -3.709 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.327 -4.589 -3.374 1.00 0.00 H new ATOM 199 N GLY A 11 -1.914 -2.563 1.417 1.00 0.00 N ATOM 200 CA GLY A 11 -2.783 -3.005 2.546 1.00 0.00 C ATOM 201 C GLY A 11 -3.935 -2.024 2.674 1.00 0.00 C ATOM 202 O GLY A 11 -5.086 -2.395 2.790 1.00 0.00 O ATOM 0 H GLY A 11 -0.977 -2.262 1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.160 -4.011 2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.211 -3.042 3.473 1.00 0.00 H new ATOM 206 N LYS A 12 -3.621 -0.772 2.618 1.00 0.00 N ATOM 207 CA LYS A 12 -4.678 0.274 2.695 1.00 0.00 C ATOM 208 C LYS A 12 -5.369 0.373 1.333 1.00 0.00 C ATOM 209 O LYS A 12 -6.336 1.089 1.153 1.00 0.00 O ATOM 210 CB LYS A 12 -3.932 1.567 3.032 1.00 0.00 C ATOM 211 CG LYS A 12 -4.903 2.750 2.999 1.00 0.00 C ATOM 212 CD LYS A 12 -4.363 3.883 3.878 1.00 0.00 C ATOM 213 CE LYS A 12 -2.924 4.216 3.467 1.00 0.00 C ATOM 214 NZ LYS A 12 -3.049 4.929 2.164 1.00 0.00 N ATOM 0 H LYS A 12 -2.670 -0.417 2.521 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.446 0.061 3.438 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.475 1.487 4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.124 1.728 2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.031 3.100 1.975 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.885 2.437 3.354 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.994 4.766 3.777 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.393 3.588 4.927 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.435 4.842 4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.323 3.312 3.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.580 4.375 1.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.055 5.046 1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.600 5.864 2.235 1.00 0.00 H new ATOM 228 N PHE A 13 -4.875 -0.361 0.371 1.00 0.00 N ATOM 229 CA PHE A 13 -5.487 -0.343 -0.981 1.00 0.00 C ATOM 230 C PHE A 13 -6.812 -1.080 -0.942 1.00 0.00 C ATOM 231 O PHE A 13 -7.791 -0.664 -1.529 1.00 0.00 O ATOM 232 CB PHE A 13 -4.488 -1.082 -1.867 1.00 0.00 C ATOM 233 CG PHE A 13 -4.153 -0.240 -3.070 1.00 0.00 C ATOM 234 CD1 PHE A 13 -5.152 0.081 -3.992 1.00 0.00 C ATOM 235 CD2 PHE A 13 -2.844 0.219 -3.263 1.00 0.00 C ATOM 236 CE1 PHE A 13 -4.846 0.860 -5.114 1.00 0.00 C ATOM 237 CE2 PHE A 13 -2.537 0.998 -4.384 1.00 0.00 C ATOM 238 CZ PHE A 13 -3.539 1.320 -5.309 1.00 0.00 C ATOM 0 H PHE A 13 -4.067 -0.976 0.469 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.685 0.665 -1.346 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.582 -1.303 -1.303 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.907 -2.037 -2.185 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.161 -0.272 -3.839 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.073 -0.028 -2.548 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.618 1.106 -5.828 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.528 1.351 -4.536 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.302 1.923 -6.173 1.00 0.00 H new ATOM 248 N LEU A 14 -6.850 -2.164 -0.236 1.00 0.00 N ATOM 249 CA LEU A 14 -8.119 -2.925 -0.134 1.00 0.00 C ATOM 250 C LEU A 14 -9.128 -2.067 0.601 1.00 0.00 C ATOM 251 O LEU A 14 -10.323 -2.178 0.409 1.00 0.00 O ATOM 252 CB LEU A 14 -7.783 -4.204 0.637 1.00 0.00 C ATOM 253 CG LEU A 14 -8.070 -5.426 -0.246 1.00 0.00 C ATOM 254 CD1 LEU A 14 -7.572 -5.167 -1.672 1.00 0.00 C ATOM 255 CD2 LEU A 14 -7.351 -6.651 0.327 1.00 0.00 C ATOM 0 H LEU A 14 -6.060 -2.558 0.275 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.549 -3.182 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.735 -4.196 0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.374 -4.256 1.551 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.145 -5.607 -0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.779 -6.038 -2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.084 -4.298 -2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.498 -4.981 -1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.555 -7.519 -0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.277 -6.465 0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.708 -6.842 1.339 1.00 0.00 H new ATOM 267 N HIS A 15 -8.648 -1.166 1.401 1.00 0.00 N ATOM 268 CA HIS A 15 -9.575 -0.250 2.101 1.00 0.00 C ATOM 269 C HIS A 15 -10.301 0.536 1.027 1.00 0.00 C ATOM 270 O HIS A 15 -11.440 0.934 1.177 1.00 0.00 O ATOM 271 CB HIS A 15 -8.690 0.659 2.955 1.00 0.00 C ATOM 272 CG HIS A 15 -8.830 0.290 4.405 1.00 0.00 C ATOM 273 ND1 HIS A 15 -10.013 -0.201 4.933 1.00 0.00 N ATOM 274 CD2 HIS A 15 -7.942 0.337 5.451 1.00 0.00 C ATOM 275 CE1 HIS A 15 -9.808 -0.428 6.243 1.00 0.00 C ATOM 276 NE2 HIS A 15 -8.562 -0.117 6.611 1.00 0.00 N ATOM 0 H HIS A 15 -7.658 -1.025 1.600 1.00 0.00 H new ATOM 0 HA HIS A 15 -10.310 -0.750 2.732 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.649 0.564 2.645 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.973 1.701 2.807 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.918 0.675 5.384 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.559 -0.815 6.915 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.153 -0.195 7.542 1.00 0.00 H new ATOM 284 N SER A 16 -9.646 0.710 -0.084 1.00 0.00 N ATOM 285 CA SER A 16 -10.281 1.416 -1.220 1.00 0.00 C ATOM 286 C SER A 16 -11.318 0.484 -1.826 1.00 0.00 C ATOM 287 O SER A 16 -12.364 0.898 -2.282 1.00 0.00 O ATOM 288 CB SER A 16 -9.151 1.693 -2.210 1.00 0.00 C ATOM 289 OG SER A 16 -9.384 2.941 -2.851 1.00 0.00 O ATOM 0 H SER A 16 -8.692 0.390 -0.252 1.00 0.00 H new ATOM 0 HA SER A 16 -10.778 2.343 -0.935 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.193 1.711 -1.690 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.097 0.895 -2.951 1.00 0.00 H new ATOM 0 HG SER A 16 -9.977 2.808 -3.620 1.00 0.00 H new ATOM 295 N ALA A 17 -11.033 -0.786 -1.800 1.00 0.00 N ATOM 296 CA ALA A 17 -12.002 -1.776 -2.338 1.00 0.00 C ATOM 297 C ALA A 17 -13.326 -1.596 -1.615 1.00 0.00 C ATOM 298 O ALA A 17 -14.391 -1.724 -2.186 1.00 0.00 O ATOM 299 CB ALA A 17 -11.397 -3.147 -2.035 1.00 0.00 C ATOM 0 H ALA A 17 -10.169 -1.181 -1.429 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.184 -1.660 -3.407 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.061 -3.928 -2.405 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.427 -3.233 -2.525 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -11.271 -3.259 -0.958 1.00 0.00 H new ATOM 305 N LYS A 18 -13.258 -1.269 -0.359 1.00 0.00 N ATOM 306 CA LYS A 18 -14.504 -1.041 0.420 1.00 0.00 C ATOM 307 C LYS A 18 -15.175 0.226 -0.101 1.00 0.00 C ATOM 308 O LYS A 18 -16.368 0.422 0.027 1.00 0.00 O ATOM 309 CB LYS A 18 -14.045 -0.863 1.868 1.00 0.00 C ATOM 310 CG LYS A 18 -14.379 -2.122 2.671 1.00 0.00 C ATOM 311 CD LYS A 18 -15.224 -1.740 3.887 1.00 0.00 C ATOM 312 CE LYS A 18 -16.103 -2.925 4.292 1.00 0.00 C ATOM 313 NZ LYS A 18 -17.007 -2.390 5.348 1.00 0.00 N ATOM 0 H LYS A 18 -12.391 -1.149 0.165 1.00 0.00 H new ATOM 0 HA LYS A 18 -15.222 -1.857 0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.972 -0.674 1.899 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.535 0.004 2.311 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.921 -2.832 2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.462 -2.616 2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.578 -1.453 4.716 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -15.846 -0.876 3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.670 -3.305 3.442 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -15.502 -3.752 4.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -17.642 -3.145 5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -16.440 -2.042 6.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -17.572 -1.609 4.958 1.00 0.00 H new ATOM 327 N LYS A 19 -14.399 1.075 -0.706 1.00 0.00 N ATOM 328 CA LYS A 19 -14.945 2.338 -1.274 1.00 0.00 C ATOM 329 C LYS A 19 -15.477 2.073 -2.688 1.00 0.00 C ATOM 330 O LYS A 19 -16.099 2.917 -3.300 1.00 0.00 O ATOM 331 CB LYS A 19 -13.747 3.308 -1.268 1.00 0.00 C ATOM 332 CG LYS A 19 -13.617 4.040 -2.609 1.00 0.00 C ATOM 333 CD LYS A 19 -12.744 5.282 -2.427 1.00 0.00 C ATOM 334 CE LYS A 19 -13.609 6.447 -1.939 1.00 0.00 C ATOM 335 NZ LYS A 19 -13.181 6.679 -0.531 1.00 0.00 N ATOM 0 H LYS A 19 -13.395 0.947 -0.834 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.782 2.750 -0.711 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.869 4.035 -0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.830 2.756 -1.062 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.177 3.379 -3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.602 4.325 -2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.950 5.079 -1.709 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.263 5.542 -3.370 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.455 7.336 -2.550 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.670 6.202 -1.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.995 7.001 0.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.812 5.793 -0.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.437 7.405 -0.510 1.00 0.00 H new ATOM 349 N PHE A 20 -15.235 0.901 -3.203 1.00 0.00 N ATOM 350 CA PHE A 20 -15.722 0.570 -4.571 1.00 0.00 C ATOM 351 C PHE A 20 -16.537 -0.727 -4.539 1.00 0.00 C ATOM 352 O PHE A 20 -16.149 -1.720 -5.121 1.00 0.00 O ATOM 353 CB PHE A 20 -14.457 0.378 -5.409 1.00 0.00 C ATOM 354 CG PHE A 20 -13.670 1.668 -5.469 1.00 0.00 C ATOM 355 CD1 PHE A 20 -14.331 2.903 -5.439 1.00 0.00 C ATOM 356 CD2 PHE A 20 -12.274 1.624 -5.565 1.00 0.00 C ATOM 357 CE1 PHE A 20 -13.594 4.092 -5.506 1.00 0.00 C ATOM 358 CE2 PHE A 20 -11.539 2.812 -5.633 1.00 0.00 C ATOM 359 CZ PHE A 20 -12.198 4.046 -5.602 1.00 0.00 C ATOM 0 H PHE A 20 -14.720 0.156 -2.735 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.368 1.348 -4.977 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.842 -0.412 -4.977 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.724 0.059 -6.417 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.408 2.938 -5.364 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.764 0.672 -5.587 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -14.103 5.044 -5.484 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -10.462 2.777 -5.709 1.00 0.00 H new ATOM 0 HZ PHE A 20 -11.630 4.963 -5.652 1.00 0.00 H new HETATM 369 N NH2 A 21 -17.660 -0.761 -3.877 1.00 0.00 N TER 372 NH2 A 21