USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 245 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -153:sc= -0.167 (180deg=-0.96) USER MOD Single : A 7 LYS NZ :NH3+ -161:sc= 0.0506 (180deg=-0.347) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= 0.417 (180deg=-0.485) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0137 (180deg=-0.263) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot -90:sc= 0.978 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.514 -0.446 -6.850 1.00 0.00 N ATOM 2 CA GLY A 1 -22.919 0.024 -6.681 1.00 0.00 C ATOM 3 C GLY A 1 -23.137 0.469 -5.239 1.00 0.00 C ATOM 4 O GLY A 1 -23.631 1.568 -4.986 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.365 -0.749 -7.834 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.859 0.330 -6.624 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.336 -1.246 -6.210 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.122 0.850 -7.362 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.614 -0.776 -6.935 1.00 0.00 H new ATOM 10 N LEU A 2 -22.765 -0.392 -4.295 1.00 0.00 N ATOM 11 CA LEU A 2 -22.924 -0.076 -2.880 1.00 0.00 C ATOM 12 C LEU A 2 -21.721 0.709 -2.368 1.00 0.00 C ATOM 13 O LEU A 2 -20.616 0.583 -2.894 1.00 0.00 O ATOM 14 CB LEU A 2 -23.075 -1.365 -2.066 1.00 0.00 C ATOM 15 CG LEU A 2 -24.404 -2.052 -2.412 1.00 0.00 C ATOM 16 CD1 LEU A 2 -24.271 -2.819 -3.732 1.00 0.00 C ATOM 17 CD2 LEU A 2 -24.777 -3.027 -1.293 1.00 0.00 C ATOM 0 H LEU A 2 -22.355 -1.307 -4.483 1.00 0.00 H new ATOM 0 HA LEU A 2 -23.820 0.533 -2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -22.243 -2.037 -2.276 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -23.040 -1.138 -1.000 1.00 0.00 H new ATOM 0 HG LEU A 2 -25.181 -1.295 -2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -25.219 -3.303 -3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -24.008 -2.126 -4.531 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -23.492 -3.575 -3.637 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -25.720 -3.516 -1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -23.994 -3.779 -1.190 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -24.882 -2.482 -0.355 1.00 0.00 H new ATOM 29 N TRP A 3 -21.946 1.519 -1.338 1.00 0.00 N ATOM 30 CA TRP A 3 -20.876 2.324 -0.756 1.00 0.00 C ATOM 31 C TRP A 3 -20.312 1.640 0.487 1.00 0.00 C ATOM 32 O TRP A 3 -19.539 2.236 1.238 1.00 0.00 O ATOM 33 CB TRP A 3 -21.417 3.710 -0.386 1.00 0.00 C ATOM 34 CG TRP A 3 -20.314 4.718 -0.449 1.00 0.00 C ATOM 35 CD1 TRP A 3 -19.483 5.026 0.573 1.00 0.00 C ATOM 36 CD2 TRP A 3 -19.909 5.554 -1.571 1.00 0.00 C ATOM 37 NE1 TRP A 3 -18.593 5.996 0.149 1.00 0.00 N ATOM 38 CE2 TRP A 3 -18.816 6.355 -1.166 1.00 0.00 C ATOM 39 CE3 TRP A 3 -20.379 5.692 -2.890 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -18.210 7.263 -2.036 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -19.772 6.604 -3.769 1.00 0.00 C ATOM 42 CH2 TRP A 3 -18.691 7.388 -3.343 1.00 0.00 C ATOM 0 H TRP A 3 -22.855 1.636 -0.890 1.00 0.00 H new ATOM 0 HA TRP A 3 -20.076 2.430 -1.489 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -22.219 3.992 -1.069 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -21.845 3.688 0.616 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -19.510 4.586 1.559 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -17.861 6.397 0.736 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -21.211 5.093 -3.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -17.377 7.864 -1.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -20.141 6.702 -4.779 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -18.230 8.088 -4.024 1.00 0.00 H new ATOM 53 N SER A 4 -20.710 0.389 0.699 1.00 0.00 N ATOM 54 CA SER A 4 -20.245 -0.370 1.857 1.00 0.00 C ATOM 55 C SER A 4 -18.982 -1.157 1.517 1.00 0.00 C ATOM 56 O SER A 4 -18.179 -1.466 2.398 1.00 0.00 O ATOM 57 CB SER A 4 -21.337 -1.333 2.319 1.00 0.00 C ATOM 58 OG SER A 4 -21.635 -2.244 1.269 1.00 0.00 O ATOM 0 H SER A 4 -21.350 -0.119 0.088 1.00 0.00 H new ATOM 0 HA SER A 4 -20.014 0.333 2.657 1.00 0.00 H new ATOM 0 HB2 SER A 4 -21.008 -1.876 3.205 1.00 0.00 H new ATOM 0 HB3 SER A 4 -22.232 -0.778 2.600 1.00 0.00 H new ATOM 0 HG SER A 4 -22.334 -2.865 1.563 1.00 0.00 H new ATOM 64 N LYS A 5 -18.814 -1.481 0.239 1.00 0.00 N ATOM 65 CA LYS A 5 -17.643 -2.235 -0.197 1.00 0.00 C ATOM 66 C LYS A 5 -16.379 -1.395 -0.047 1.00 0.00 C ATOM 67 O LYS A 5 -15.299 -1.796 -0.482 1.00 0.00 O ATOM 68 CB LYS A 5 -17.808 -2.661 -1.656 1.00 0.00 C ATOM 69 CG LYS A 5 -18.874 -3.755 -1.750 1.00 0.00 C ATOM 70 CD LYS A 5 -19.086 -4.139 -3.216 1.00 0.00 C ATOM 71 CE LYS A 5 -20.032 -5.338 -3.297 1.00 0.00 C ATOM 72 NZ LYS A 5 -19.449 -6.481 -2.538 1.00 0.00 N ATOM 0 H LYS A 5 -19.466 -1.237 -0.506 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.551 -3.122 0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -18.096 -1.805 -2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -16.860 -3.028 -2.049 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -18.565 -4.628 -1.176 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -19.810 -3.403 -1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -19.502 -3.296 -3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -18.131 -4.384 -3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -21.007 -5.074 -2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -20.190 -5.621 -4.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -19.799 -7.376 -2.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.412 -6.452 -2.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.729 -6.413 -1.539 1.00 0.00 H new ATOM 86 N ILE A 6 -16.522 -0.227 0.572 1.00 0.00 N ATOM 87 CA ILE A 6 -15.385 0.663 0.775 1.00 0.00 C ATOM 88 C ILE A 6 -14.236 -0.079 1.449 1.00 0.00 C ATOM 89 O ILE A 6 -13.074 0.306 1.318 1.00 0.00 O ATOM 90 CB ILE A 6 -15.805 1.851 1.643 1.00 0.00 C ATOM 91 CG1 ILE A 6 -14.637 2.834 1.759 1.00 0.00 C ATOM 92 CG2 ILE A 6 -16.193 1.355 3.036 1.00 0.00 C ATOM 93 CD1 ILE A 6 -15.108 4.107 2.467 1.00 0.00 C ATOM 0 H ILE A 6 -17.407 0.123 0.939 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.049 1.021 -0.198 1.00 0.00 H new ATOM 0 HB ILE A 6 -16.659 2.351 1.186 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.818 2.378 2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.253 3.077 0.768 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -16.492 2.202 3.654 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -17.024 0.654 2.954 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -15.340 0.855 3.495 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -14.276 4.807 2.549 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -15.913 4.566 1.893 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -15.471 3.856 3.464 1.00 0.00 H new ATOM 105 N LYS A 7 -14.568 -1.144 2.173 1.00 0.00 N ATOM 106 CA LYS A 7 -13.556 -1.931 2.867 1.00 0.00 C ATOM 107 C LYS A 7 -12.562 -2.530 1.873 1.00 0.00 C ATOM 108 O LYS A 7 -11.354 -2.519 2.107 1.00 0.00 O ATOM 109 CB LYS A 7 -14.224 -3.052 3.670 1.00 0.00 C ATOM 110 CG LYS A 7 -15.374 -3.653 2.858 1.00 0.00 C ATOM 111 CD LYS A 7 -15.828 -4.962 3.508 1.00 0.00 C ATOM 112 CE LYS A 7 -17.147 -5.414 2.881 1.00 0.00 C ATOM 113 NZ LYS A 7 -18.232 -4.468 3.268 1.00 0.00 N ATOM 0 H LYS A 7 -15.524 -1.480 2.294 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.015 -1.273 3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -13.494 -3.824 3.911 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -14.599 -2.661 4.616 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -16.206 -2.950 2.811 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -15.053 -3.836 1.833 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.067 -5.730 3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -15.953 -4.823 4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -17.052 -5.451 1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -17.393 -6.422 3.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -19.156 -4.924 3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -18.123 -4.206 4.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -18.174 -3.614 2.678 1.00 0.00 H new ATOM 127 N ALA A 8 -13.079 -3.053 0.766 1.00 0.00 N ATOM 128 CA ALA A 8 -12.228 -3.655 -0.253 1.00 0.00 C ATOM 129 C ALA A 8 -11.364 -2.597 -0.923 1.00 0.00 C ATOM 130 O ALA A 8 -10.246 -2.871 -1.360 1.00 0.00 O ATOM 131 CB ALA A 8 -13.088 -4.353 -1.305 1.00 0.00 C ATOM 0 H ALA A 8 -14.076 -3.072 0.553 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.579 -4.386 0.229 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.445 -4.800 -2.063 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.684 -5.132 -0.829 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.750 -3.626 -1.775 1.00 0.00 H new ATOM 137 N ALA A 9 -11.898 -1.390 -0.998 1.00 0.00 N ATOM 138 CA ALA A 9 -11.186 -0.278 -1.617 1.00 0.00 C ATOM 139 C ALA A 9 -9.857 -0.025 -0.911 1.00 0.00 C ATOM 140 O ALA A 9 -8.934 0.548 -1.492 1.00 0.00 O ATOM 141 CB ALA A 9 -12.043 0.987 -1.557 1.00 0.00 C ATOM 0 H ALA A 9 -12.822 -1.152 -0.639 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.986 -0.537 -2.657 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.505 1.813 -2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.979 0.818 -2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.257 1.232 -0.517 1.00 0.00 H new ATOM 147 N GLY A 10 -9.767 -0.452 0.344 1.00 0.00 N ATOM 148 CA GLY A 10 -8.546 -0.262 1.118 1.00 0.00 C ATOM 149 C GLY A 10 -7.347 -0.878 0.408 1.00 0.00 C ATOM 150 O GLY A 10 -6.397 -0.179 0.060 1.00 0.00 O ATOM 0 H GLY A 10 -10.518 -0.928 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.373 0.803 1.275 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.662 -0.714 2.103 1.00 0.00 H new ATOM 154 N LYS A 11 -7.398 -2.188 0.191 1.00 0.00 N ATOM 155 CA LYS A 11 -6.305 -2.875 -0.486 1.00 0.00 C ATOM 156 C LYS A 11 -5.879 -2.082 -1.716 1.00 0.00 C ATOM 157 O LYS A 11 -4.695 -2.013 -2.048 1.00 0.00 O ATOM 158 CB LYS A 11 -6.745 -4.278 -0.906 1.00 0.00 C ATOM 159 CG LYS A 11 -6.840 -5.178 0.327 1.00 0.00 C ATOM 160 CD LYS A 11 -7.224 -6.596 -0.104 1.00 0.00 C ATOM 161 CE LYS A 11 -7.379 -7.483 1.132 1.00 0.00 C ATOM 162 NZ LYS A 11 -7.773 -8.858 0.710 1.00 0.00 N ATOM 0 H LYS A 11 -8.174 -2.789 0.470 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.462 -2.957 0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.711 -4.231 -1.410 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.033 -4.695 -1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.886 -5.193 0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.582 -4.784 1.022 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.156 -6.576 -0.669 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.460 -7.006 -0.765 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.443 -7.516 1.689 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.133 -7.066 1.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.879 -9.462 1.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.676 -8.818 0.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.039 -9.254 0.089 1.00 0.00 H new ATOM 176 N GLU A 12 -6.858 -1.480 -2.381 1.00 0.00 N ATOM 177 CA GLU A 12 -6.589 -0.687 -3.569 1.00 0.00 C ATOM 178 C GLU A 12 -6.064 0.689 -3.173 1.00 0.00 C ATOM 179 O GLU A 12 -5.395 1.360 -3.961 1.00 0.00 O ATOM 180 CB GLU A 12 -7.868 -0.535 -4.393 1.00 0.00 C ATOM 181 CG GLU A 12 -8.282 -1.901 -4.945 1.00 0.00 C ATOM 182 CD GLU A 12 -7.279 -2.365 -5.995 1.00 0.00 C ATOM 183 OE1 GLU A 12 -7.367 -1.896 -7.118 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.439 -3.183 -5.662 1.00 0.00 O ATOM 0 H GLU A 12 -7.842 -1.527 -2.117 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.834 -1.195 -4.169 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.666 -0.123 -3.774 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.705 0.166 -5.211 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.336 -2.629 -4.135 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.278 -1.838 -5.384 1.00 0.00 H new ATOM 191 N ALA A 13 -6.369 1.104 -1.946 1.00 0.00 N ATOM 192 CA ALA A 13 -5.919 2.400 -1.455 1.00 0.00 C ATOM 193 C ALA A 13 -4.522 2.286 -0.854 1.00 0.00 C ATOM 194 O ALA A 13 -3.780 3.267 -0.790 1.00 0.00 O ATOM 195 CB ALA A 13 -6.890 2.922 -0.395 1.00 0.00 C ATOM 0 H ALA A 13 -6.922 0.565 -1.279 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.888 3.096 -2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.547 3.891 -0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.883 3.029 -0.832 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.933 2.219 0.437 1.00 0.00 H new ATOM 201 N ALA A 14 -4.168 1.082 -0.411 1.00 0.00 N ATOM 202 CA ALA A 14 -2.855 0.851 0.186 1.00 0.00 C ATOM 203 C ALA A 14 -1.851 0.401 -0.870 1.00 0.00 C ATOM 204 O ALA A 14 -0.646 0.376 -0.621 1.00 0.00 O ATOM 205 CB ALA A 14 -2.959 -0.215 1.279 1.00 0.00 C ATOM 0 H ALA A 14 -4.767 0.257 -0.453 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.508 1.788 0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.976 -0.382 1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.650 0.122 2.051 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.325 -1.146 0.846 1.00 0.00 H new ATOM 211 N LYS A 15 -2.352 0.046 -2.050 1.00 0.00 N ATOM 212 CA LYS A 15 -1.480 -0.401 -3.130 1.00 0.00 C ATOM 213 C LYS A 15 -0.410 0.647 -3.418 1.00 0.00 C ATOM 214 O LYS A 15 0.742 0.309 -3.690 1.00 0.00 O ATOM 215 CB LYS A 15 -2.301 -0.674 -4.396 1.00 0.00 C ATOM 216 CG LYS A 15 -2.667 0.646 -5.080 1.00 0.00 C ATOM 217 CD LYS A 15 -3.699 0.380 -6.179 1.00 0.00 C ATOM 218 CE LYS A 15 -3.950 1.667 -6.966 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.934 2.831 -6.035 1.00 0.00 N ATOM 0 H LYS A 15 -3.346 0.059 -2.281 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.991 -1.325 -2.820 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.730 -1.301 -5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.207 -1.223 -4.140 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.070 1.347 -4.349 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.776 1.107 -5.506 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.341 -0.403 -6.847 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.630 0.023 -5.739 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.186 1.791 -7.733 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.910 1.611 -7.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.379 3.650 -6.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.460 2.591 -5.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.951 3.065 -5.788 1.00 0.00 H new ATOM 233 N ALA A 16 -0.793 1.919 -3.346 1.00 0.00 N ATOM 234 CA ALA A 16 0.150 3.001 -3.591 1.00 0.00 C ATOM 235 C ALA A 16 1.334 2.856 -2.655 1.00 0.00 C ATOM 236 O ALA A 16 2.472 2.669 -3.087 1.00 0.00 O ATOM 237 CB ALA A 16 -0.530 4.349 -3.346 1.00 0.00 C ATOM 0 H ALA A 16 -1.741 2.222 -3.122 1.00 0.00 H new ATOM 0 HA ALA A 16 0.491 2.954 -4.625 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.181 5.154 -3.531 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.381 4.455 -4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.875 4.400 -2.313 1.00 0.00 H new ATOM 243 N ALA A 17 1.045 2.926 -1.366 1.00 0.00 N ATOM 244 CA ALA A 17 2.080 2.782 -0.351 1.00 0.00 C ATOM 245 C ALA A 17 2.910 1.546 -0.643 1.00 0.00 C ATOM 246 O ALA A 17 4.133 1.610 -0.771 1.00 0.00 O ATOM 247 CB ALA A 17 1.436 2.638 1.026 1.00 0.00 C ATOM 0 H ALA A 17 0.107 3.081 -0.997 1.00 0.00 H new ATOM 0 HA ALA A 17 2.718 3.666 -0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.214 2.531 1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.839 3.524 1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.795 1.757 1.037 1.00 0.00 H new ATOM 253 N ALA A 18 2.215 0.427 -0.746 1.00 0.00 N ATOM 254 CA ALA A 18 2.845 -0.861 -1.026 1.00 0.00 C ATOM 255 C ALA A 18 4.107 -0.692 -1.873 1.00 0.00 C ATOM 256 O ALA A 18 5.188 -1.132 -1.481 1.00 0.00 O ATOM 257 CB ALA A 18 1.852 -1.769 -1.758 1.00 0.00 C ATOM 0 H ALA A 18 1.202 0.380 -0.639 1.00 0.00 H new ATOM 0 HA ALA A 18 3.132 -1.312 -0.076 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.323 -2.730 -1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.972 -1.924 -1.134 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.553 -1.300 -2.696 1.00 0.00 H new ATOM 263 N LYS A 19 3.967 -0.055 -3.034 1.00 0.00 N ATOM 264 CA LYS A 19 5.109 0.156 -3.914 1.00 0.00 C ATOM 265 C LYS A 19 5.973 1.298 -3.396 1.00 0.00 C ATOM 266 O LYS A 19 7.086 1.084 -2.915 1.00 0.00 O ATOM 267 CB LYS A 19 4.645 0.486 -5.341 1.00 0.00 C ATOM 268 CG LYS A 19 3.400 -0.337 -5.715 1.00 0.00 C ATOM 269 CD LYS A 19 2.271 0.612 -6.129 1.00 0.00 C ATOM 270 CE LYS A 19 1.028 -0.199 -6.497 1.00 0.00 C ATOM 271 NZ LYS A 19 1.274 -0.931 -7.772 1.00 0.00 N ATOM 0 H LYS A 19 3.084 0.319 -3.382 1.00 0.00 H new ATOM 0 HA LYS A 19 5.691 -0.765 -3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.420 1.550 -5.418 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.449 0.278 -6.047 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.634 -1.021 -6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.086 -0.947 -4.868 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.042 1.298 -5.314 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.586 1.219 -6.978 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.791 -0.904 -5.700 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.168 0.462 -6.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.368 -1.258 -8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.738 -0.296 -8.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.888 -1.750 -7.589 1.00 0.00 H new ATOM 285 N ALA A 20 5.447 2.513 -3.505 1.00 0.00 N ATOM 286 CA ALA A 20 6.171 3.696 -3.049 1.00 0.00 C ATOM 287 C ALA A 20 6.878 3.421 -1.725 1.00 0.00 C ATOM 288 O ALA A 20 7.831 4.112 -1.363 1.00 0.00 O ATOM 289 CB ALA A 20 5.203 4.867 -2.879 1.00 0.00 C ATOM 0 H ALA A 20 4.528 2.705 -3.903 1.00 0.00 H new ATOM 0 HA ALA A 20 6.920 3.949 -3.799 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.751 5.746 -2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.725 5.085 -3.834 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.442 4.606 -2.143 1.00 0.00 H new ATOM 295 N ALA A 21 6.403 2.409 -1.005 1.00 0.00 N ATOM 296 CA ALA A 21 6.996 2.051 0.279 1.00 0.00 C ATOM 297 C ALA A 21 8.216 1.158 0.077 1.00 0.00 C ATOM 298 O ALA A 21 9.344 1.555 0.369 1.00 0.00 O ATOM 299 CB ALA A 21 5.967 1.322 1.144 1.00 0.00 C ATOM 0 H ALA A 21 5.615 1.826 -1.286 1.00 0.00 H new ATOM 0 HA ALA A 21 7.309 2.967 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.418 1.058 2.101 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.109 1.972 1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.640 0.415 0.635 1.00 0.00 H new ATOM 305 N GLY A 22 7.980 -0.051 -0.422 1.00 0.00 N ATOM 306 CA GLY A 22 9.065 -0.996 -0.659 1.00 0.00 C ATOM 307 C GLY A 22 10.234 -0.317 -1.362 1.00 0.00 C ATOM 308 O GLY A 22 11.396 -0.631 -1.101 1.00 0.00 O ATOM 0 H GLY A 22 7.053 -0.398 -0.669 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.400 -1.416 0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.703 -1.826 -1.266 1.00 0.00 H new ATOM 312 N LYS A 23 9.920 0.614 -2.253 1.00 0.00 N ATOM 313 CA LYS A 23 10.952 1.335 -2.988 1.00 0.00 C ATOM 314 C LYS A 23 11.897 2.043 -2.022 1.00 0.00 C ATOM 315 O LYS A 23 13.066 1.678 -1.900 1.00 0.00 O ATOM 316 CB LYS A 23 10.302 2.360 -3.925 1.00 0.00 C ATOM 317 CG LYS A 23 11.236 2.652 -5.104 1.00 0.00 C ATOM 318 CD LYS A 23 12.579 3.169 -4.580 1.00 0.00 C ATOM 319 CE LYS A 23 13.343 3.861 -5.712 1.00 0.00 C ATOM 320 NZ LYS A 23 14.795 3.903 -5.377 1.00 0.00 N ATOM 0 H LYS A 23 8.965 0.887 -2.484 1.00 0.00 H new ATOM 0 HA LYS A 23 11.526 0.620 -3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.349 1.979 -4.290 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.090 3.280 -3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.388 1.748 -5.693 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.783 3.391 -5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.416 3.867 -3.759 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.168 2.342 -4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.190 3.325 -6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.963 4.872 -5.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 15.315 4.373 -6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.932 4.432 -4.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 15.152 2.933 -5.260 1.00 0.00 H new ATOM 334 N ALA A 24 11.383 3.062 -1.345 1.00 0.00 N ATOM 335 CA ALA A 24 12.188 3.824 -0.396 1.00 0.00 C ATOM 336 C ALA A 24 12.605 2.954 0.787 1.00 0.00 C ATOM 337 O ALA A 24 13.410 3.369 1.620 1.00 0.00 O ATOM 338 CB ALA A 24 11.395 5.030 0.111 1.00 0.00 C ATOM 0 H ALA A 24 10.418 3.380 -1.434 1.00 0.00 H new ATOM 0 HA ALA A 24 13.086 4.166 -0.910 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.003 5.594 0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.130 5.671 -0.730 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.487 4.686 0.606 1.00 0.00 H new ATOM 344 N ALA A 25 12.053 1.746 0.856 1.00 0.00 N ATOM 345 CA ALA A 25 12.382 0.832 1.945 1.00 0.00 C ATOM 346 C ALA A 25 13.785 0.263 1.762 1.00 0.00 C ATOM 347 O ALA A 25 14.674 0.506 2.578 1.00 0.00 O ATOM 348 CB ALA A 25 11.367 -0.312 1.995 1.00 0.00 C ATOM 0 H ALA A 25 11.383 1.380 0.179 1.00 0.00 H new ATOM 0 HA ALA A 25 12.347 1.388 2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.621 -0.989 2.811 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.369 0.094 2.158 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.387 -0.858 1.052 1.00 0.00 H new ATOM 354 N LEU A 26 13.976 -0.495 0.686 1.00 0.00 N ATOM 355 CA LEU A 26 15.277 -1.093 0.408 1.00 0.00 C ATOM 356 C LEU A 26 16.379 -0.041 0.489 1.00 0.00 C ATOM 357 O LEU A 26 17.455 -0.296 1.030 1.00 0.00 O ATOM 358 CB LEU A 26 15.276 -1.727 -0.987 1.00 0.00 C ATOM 359 CG LEU A 26 16.550 -2.561 -1.183 1.00 0.00 C ATOM 360 CD1 LEU A 26 16.199 -4.051 -1.217 1.00 0.00 C ATOM 361 CD2 LEU A 26 17.229 -2.173 -2.501 1.00 0.00 C ATOM 0 H LEU A 26 13.253 -0.708 -0.002 1.00 0.00 H new ATOM 0 HA LEU A 26 15.468 -1.862 1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.396 -2.358 -1.109 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.219 -0.950 -1.749 1.00 0.00 H new ATOM 0 HG LEU A 26 17.228 -2.366 -0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 26 17.108 -4.636 -1.356 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.725 -4.335 -0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.513 -4.245 -2.042 1.00 0.00 H new ATOM 0 HD21 LEU A 26 18.132 -2.768 -2.634 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.547 -2.359 -3.330 1.00 0.00 H new ATOM 0 HD23 LEU A 26 17.492 -1.115 -2.477 1.00 0.00 H new ATOM 373 N ASN A 27 16.102 1.141 -0.051 1.00 0.00 N ATOM 374 CA ASN A 27 17.077 2.223 -0.032 1.00 0.00 C ATOM 375 C ASN A 27 17.431 2.599 1.403 1.00 0.00 C ATOM 376 O ASN A 27 18.600 2.806 1.731 1.00 0.00 O ATOM 377 CB ASN A 27 16.513 3.446 -0.759 1.00 0.00 C ATOM 378 CG ASN A 27 17.625 4.454 -1.024 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.739 5.454 -0.315 1.00 0.00 O ATOM 380 ND2 ASN A 27 18.456 4.251 -2.009 1.00 0.00 N ATOM 0 H ASN A 27 15.218 1.372 -0.504 1.00 0.00 H new ATOM 0 HA ASN A 27 17.980 1.884 -0.540 1.00 0.00 H new ATOM 0 HB2 ASN A 27 16.056 3.141 -1.700 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.729 3.907 -0.158 1.00 0.00 H new ATOM 0 HD21 ASN A 27 19.202 4.922 -2.193 1.00 0.00 H new ATOM 0 HD22 ASN A 27 18.359 3.422 -2.595 1.00 0.00 H new ATOM 387 N ALA A 28 16.414 2.686 2.255 1.00 0.00 N ATOM 388 CA ALA A 28 16.629 3.038 3.653 1.00 0.00 C ATOM 389 C ALA A 28 17.543 2.020 4.329 1.00 0.00 C ATOM 390 O ALA A 28 18.478 2.387 5.041 1.00 0.00 O ATOM 391 CB ALA A 28 15.289 3.092 4.391 1.00 0.00 C ATOM 0 H ALA A 28 15.440 2.519 2.004 1.00 0.00 H new ATOM 0 HA ALA A 28 17.105 4.018 3.691 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.459 3.356 5.435 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.648 3.842 3.927 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.804 2.117 4.337 1.00 0.00 H new ATOM 397 N VAL A 29 17.265 0.741 4.102 1.00 0.00 N ATOM 398 CA VAL A 29 18.068 -0.325 4.694 1.00 0.00 C ATOM 399 C VAL A 29 19.555 0.001 4.592 1.00 0.00 C ATOM 400 O VAL A 29 20.280 -0.049 5.585 1.00 0.00 O ATOM 401 CB VAL A 29 17.786 -1.648 3.982 1.00 0.00 C ATOM 402 CG1 VAL A 29 18.666 -2.747 4.577 1.00 0.00 C ATOM 403 CG2 VAL A 29 16.313 -2.021 4.164 1.00 0.00 C ATOM 0 H VAL A 29 16.495 0.417 3.516 1.00 0.00 H new ATOM 0 HA VAL A 29 17.799 -0.413 5.747 1.00 0.00 H new ATOM 0 HB VAL A 29 18.007 -1.542 2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.464 -3.690 4.069 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.716 -2.483 4.448 1.00 0.00 H new ATOM 0 HG13 VAL A 29 18.447 -2.853 5.639 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.111 -2.964 3.657 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.093 -2.126 5.226 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.684 -1.239 3.739 1.00 0.00 H new ATOM 413 N SER A 30 20.002 0.335 3.386 1.00 0.00 N ATOM 414 CA SER A 30 21.404 0.667 3.167 1.00 0.00 C ATOM 415 C SER A 30 21.837 1.800 4.090 1.00 0.00 C ATOM 416 O SER A 30 22.889 1.728 4.726 1.00 0.00 O ATOM 417 CB SER A 30 21.622 1.081 1.711 1.00 0.00 C ATOM 418 OG SER A 30 21.126 2.401 1.520 1.00 0.00 O ATOM 0 H SER A 30 19.418 0.383 2.551 1.00 0.00 H new ATOM 0 HA SER A 30 22.005 -0.215 3.387 1.00 0.00 H new ATOM 0 HB2 SER A 30 22.683 1.039 1.464 1.00 0.00 H new ATOM 0 HB3 SER A 30 21.111 0.388 1.043 1.00 0.00 H new ATOM 0 HG SER A 30 20.185 2.361 1.249 1.00 0.00 H new ATOM 424 N GLU A 31 21.019 2.845 4.161 1.00 0.00 N ATOM 425 CA GLU A 31 21.324 3.987 5.010 1.00 0.00 C ATOM 426 C GLU A 31 21.369 3.564 6.475 1.00 0.00 C ATOM 427 O GLU A 31 22.325 3.866 7.189 1.00 0.00 O ATOM 428 CB GLU A 31 20.261 5.071 4.815 1.00 0.00 C ATOM 429 CG GLU A 31 20.578 5.883 3.557 1.00 0.00 C ATOM 430 CD GLU A 31 19.389 6.769 3.196 1.00 0.00 C ATOM 431 OE1 GLU A 31 18.469 6.265 2.573 1.00 0.00 O ATOM 432 OE2 GLU A 31 19.417 7.936 3.548 1.00 0.00 O ATOM 0 H GLU A 31 20.144 2.923 3.643 1.00 0.00 H new ATOM 0 HA GLU A 31 22.301 4.382 4.731 1.00 0.00 H new ATOM 0 HB2 GLU A 31 19.275 4.615 4.727 1.00 0.00 H new ATOM 0 HB3 GLU A 31 20.232 5.727 5.685 1.00 0.00 H new ATOM 0 HG2 GLU A 31 21.463 6.497 3.724 1.00 0.00 H new ATOM 0 HG3 GLU A 31 20.807 5.212 2.729 1.00 0.00 H new ATOM 439 N ALA A 32 20.330 2.864 6.916 1.00 0.00 N ATOM 440 CA ALA A 32 20.261 2.404 8.298 1.00 0.00 C ATOM 441 C ALA A 32 21.539 1.664 8.680 1.00 0.00 C ATOM 442 O ALA A 32 22.175 1.981 9.685 1.00 0.00 O ATOM 443 CB ALA A 32 19.058 1.477 8.480 1.00 0.00 C ATOM 0 H ALA A 32 19.529 2.604 6.341 1.00 0.00 H new ATOM 0 HA ALA A 32 20.150 3.273 8.946 1.00 0.00 H new ATOM 0 HB1 ALA A 32 19.013 1.138 9.515 1.00 0.00 H new ATOM 0 HB2 ALA A 32 18.143 2.016 8.235 1.00 0.00 H new ATOM 0 HB3 ALA A 32 19.159 0.616 7.820 1.00 0.00 H new ATOM 449 N VAL A 33 21.908 0.675 7.870 1.00 0.00 N ATOM 450 CA VAL A 33 23.114 -0.110 8.128 1.00 0.00 C ATOM 451 C VAL A 33 24.207 0.244 7.126 1.00 0.00 C ATOM 452 O VAL A 33 24.683 -0.618 6.386 1.00 0.00 O ATOM 453 CB VAL A 33 22.792 -1.602 8.027 1.00 0.00 C ATOM 454 CG1 VAL A 33 23.940 -2.415 8.626 1.00 0.00 C ATOM 455 CG2 VAL A 33 21.503 -1.895 8.799 1.00 0.00 C ATOM 0 H VAL A 33 21.393 0.399 7.034 1.00 0.00 H new ATOM 0 HA VAL A 33 23.469 0.120 9.132 1.00 0.00 H new ATOM 0 HB VAL A 33 22.662 -1.876 6.980 1.00 0.00 H new ATOM 0 HG11 VAL A 33 23.710 -3.478 8.554 1.00 0.00 H new ATOM 0 HG12 VAL A 33 24.859 -2.205 8.079 1.00 0.00 H new ATOM 0 HG13 VAL A 33 24.071 -2.143 9.673 1.00 0.00 H new ATOM 0 HG21 VAL A 33 21.271 -2.958 8.729 1.00 0.00 H new ATOM 0 HG22 VAL A 33 21.635 -1.621 9.846 1.00 0.00 H new ATOM 0 HG23 VAL A 33 20.684 -1.316 8.373 1.00 0.00 H new HETATM 465 N NH2 A 34 24.639 1.474 7.056 1.00 0.00 N TER 468 NH2 A 34