USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 238 hydrogens (0 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 14 GLN : amide:sc=-8.32e-05 K(o=-8.3e-05,f=-0.61) USER MOD Single : A 18 GLN : amide:sc=-0.00174 X(o=-0.0017,f=-0.38) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0405 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 30 LYS NZ :NH3+ 156:sc= -0.129 (180deg=-0.682) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -111:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 -5.306 -7.085 0.712 1.00 0.00 N ATOM 67 CA LEU A 8 -3.848 -7.031 0.734 1.00 0.00 C ATOM 68 C LEU A 8 -3.266 -8.280 1.386 1.00 0.00 C ATOM 69 O LEU A 8 -3.929 -8.976 2.157 1.00 0.00 O ATOM 70 CB LEU A 8 -3.376 -5.783 1.485 1.00 0.00 C ATOM 71 CG LEU A 8 -3.442 -4.468 0.708 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.164 -3.290 1.629 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.457 -4.483 -0.452 1.00 0.00 C ATOM 0 HA LEU A 8 -3.495 -6.984 -0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.976 -5.678 2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.346 -5.943 1.803 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.448 -4.358 0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.215 -2.362 1.059 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.908 -3.268 2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.170 -3.395 2.063 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.518 -3.539 -0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.445 -4.617 -0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.701 -5.304 -1.126 1.00 0.00 H new ATOM 85 N PRO A 9 -1.996 -8.574 1.073 1.00 0.00 N ATOM 86 CA PRO A 9 -1.295 -9.740 1.619 1.00 0.00 C ATOM 87 C PRO A 9 -0.996 -9.593 3.107 1.00 0.00 C ATOM 88 O PRO A 9 -1.146 -8.520 3.691 1.00 0.00 O ATOM 89 CB PRO A 9 0.007 -9.781 0.815 1.00 0.00 C ATOM 90 CG PRO A 9 0.224 -8.375 0.374 1.00 0.00 C ATOM 91 CD PRO A 9 -1.145 -7.790 0.162 1.00 0.00 C ATOM 0 HA PRO A 9 -1.892 -10.648 1.537 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.838 -10.137 1.424 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.075 -10.455 -0.038 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.777 -7.811 1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.809 -8.340 -0.545 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.170 -6.727 0.404 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.468 -7.889 -0.874 1.00 0.00 H new ATOM 99 N PRO A 10 -0.566 -10.696 3.737 1.00 0.00 N ATOM 100 CA PRO A 10 -0.235 -10.713 5.165 1.00 0.00 C ATOM 101 C PRO A 10 1.029 -9.920 5.479 1.00 0.00 C ATOM 102 O PRO A 10 2.115 -10.256 5.010 1.00 0.00 O ATOM 103 CB PRO A 10 -0.022 -12.200 5.462 1.00 0.00 C ATOM 104 CG PRO A 10 0.373 -12.794 4.154 1.00 0.00 C ATOM 105 CD PRO A 10 -0.364 -12.010 3.103 1.00 0.00 C ATOM 0 HA PRO A 10 -1.016 -10.251 5.769 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.754 -12.347 6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.931 -12.661 5.848 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.451 -12.729 4.005 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.109 -13.851 4.110 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.215 -11.928 2.183 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.312 -12.480 2.842 1.00 0.00 H new ATOM 113 N GLY A 11 0.879 -8.865 6.275 1.00 0.00 N ATOM 114 CA GLY A 11 2.017 -8.043 6.638 1.00 0.00 C ATOM 115 C GLY A 11 1.905 -6.630 6.099 1.00 0.00 C ATOM 116 O GLY A 11 2.612 -5.729 6.550 1.00 0.00 O ATOM 0 H GLY A 11 -0.011 -8.566 6.674 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.105 -8.009 7.724 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.930 -8.503 6.258 1.00 0.00 H new ATOM 120 N TRP A 12 1.017 -6.437 5.132 1.00 0.00 N ATOM 121 CA TRP A 12 0.818 -5.124 4.529 1.00 0.00 C ATOM 122 C TRP A 12 -0.437 -4.455 5.082 1.00 0.00 C ATOM 123 O TRP A 12 -1.448 -5.114 5.316 1.00 0.00 O ATOM 124 CB TRP A 12 0.714 -5.247 3.008 1.00 0.00 C ATOM 125 CG TRP A 12 2.039 -5.156 2.313 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.785 -6.192 1.832 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.774 -3.961 2.023 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.941 -5.714 1.260 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.956 -4.349 1.364 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.546 -2.602 2.255 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.906 -3.426 0.937 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.491 -1.687 1.830 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.659 -2.101 1.178 1.00 0.00 C ATOM 0 H TRP A 12 0.423 -7.172 4.748 1.00 0.00 H new ATOM 0 HA TRP A 12 1.679 -4.505 4.779 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.246 -6.199 2.759 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.059 -4.461 2.631 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.509 -7.234 1.892 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.669 -6.284 0.829 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.648 -2.273 2.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.807 -3.744 0.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.325 -0.634 2.004 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.379 -1.361 0.859 1.00 0.00 H new ATOM 144 N GLU A 13 -0.360 -3.144 5.291 1.00 0.00 N ATOM 145 CA GLU A 13 -1.491 -2.389 5.819 1.00 0.00 C ATOM 146 C GLU A 13 -2.109 -1.508 4.738 1.00 0.00 C ATOM 147 O GLU A 13 -1.631 -1.474 3.604 1.00 0.00 O ATOM 148 CB GLU A 13 -1.047 -1.527 7.003 1.00 0.00 C ATOM 149 CG GLU A 13 -2.115 -1.368 8.073 1.00 0.00 C ATOM 150 CD GLU A 13 -1.529 -1.201 9.461 1.00 0.00 C ATOM 151 OE1 GLU A 13 -0.976 -0.118 9.747 1.00 0.00 O ATOM 152 OE2 GLU A 13 -1.623 -2.154 10.263 1.00 0.00 O ATOM 0 H GLU A 13 0.472 -2.584 5.103 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.244 -3.100 6.158 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.158 -1.970 7.452 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.761 -0.541 6.637 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.734 -0.502 7.837 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.769 -2.240 8.061 1.00 0.00 H new ATOM 159 N GLN A 14 -3.173 -0.799 5.097 1.00 0.00 N ATOM 160 CA GLN A 14 -3.859 0.080 4.156 1.00 0.00 C ATOM 161 C GLN A 14 -4.230 1.403 4.820 1.00 0.00 C ATOM 162 O GLN A 14 -5.137 1.458 5.650 1.00 0.00 O ATOM 163 CB GLN A 14 -5.115 -0.600 3.611 1.00 0.00 C ATOM 164 CG GLN A 14 -5.863 0.236 2.586 1.00 0.00 C ATOM 165 CD GLN A 14 -7.333 -0.129 2.495 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.742 -1.212 2.912 1.00 0.00 O ATOM 167 NE2 GLN A 14 -8.135 0.776 1.948 1.00 0.00 N ATOM 0 H GLN A 14 -3.580 -0.815 6.032 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.179 0.286 3.329 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.836 -1.551 3.158 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.784 -0.827 4.441 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.770 1.291 2.845 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.399 0.106 1.608 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.753 1.661 1.615 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -9.133 0.586 1.860 1.00 0.00 H new ATOM 176 N ARG A 15 -3.522 2.464 4.448 1.00 0.00 N ATOM 177 CA ARG A 15 -3.775 3.787 5.008 1.00 0.00 C ATOM 178 C ARG A 15 -4.128 4.785 3.909 1.00 0.00 C ATOM 179 O ARG A 15 -4.097 4.453 2.723 1.00 0.00 O ATOM 180 CB ARG A 15 -2.553 4.278 5.785 1.00 0.00 C ATOM 181 CG ARG A 15 -2.410 3.644 7.159 1.00 0.00 C ATOM 182 CD ARG A 15 -1.778 4.606 8.153 1.00 0.00 C ATOM 183 NE ARG A 15 -2.783 5.381 8.877 1.00 0.00 N ATOM 184 CZ ARG A 15 -2.510 6.499 9.541 1.00 0.00 C ATOM 185 NH1 ARG A 15 -1.272 6.972 9.568 1.00 0.00 N ATOM 186 NH2 ARG A 15 -3.477 7.149 10.176 1.00 0.00 N ATOM 0 H ARG A 15 -2.768 2.434 3.761 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.622 3.709 5.689 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.655 4.070 5.203 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.616 5.360 5.898 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.390 3.335 7.522 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.800 2.744 7.084 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.170 4.046 8.864 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.107 5.284 7.625 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.746 5.046 8.872 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.526 6.477 9.078 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.065 7.830 10.078 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.432 6.790 10.155 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.266 8.007 10.685 1.00 0.00 H new ATOM 200 N VAL A 16 -4.462 6.007 4.310 1.00 0.00 N ATOM 201 CA VAL A 16 -4.820 7.052 3.360 1.00 0.00 C ATOM 202 C VAL A 16 -4.355 8.421 3.849 1.00 0.00 C ATOM 203 O VAL A 16 -4.863 8.941 4.842 1.00 0.00 O ATOM 204 CB VAL A 16 -6.339 7.094 3.117 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.694 8.210 2.145 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.834 5.751 2.603 1.00 0.00 C ATOM 0 H VAL A 16 -4.492 6.297 5.287 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.317 6.814 2.423 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.835 7.299 4.066 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.772 8.224 1.985 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.376 9.167 2.558 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.189 8.039 1.194 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.910 5.799 2.437 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.332 5.513 1.665 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.615 4.977 3.338 1.00 0.00 H new ATOM 216 N ASP A 17 -3.389 8.997 3.144 1.00 0.00 N ATOM 217 CA ASP A 17 -2.857 10.306 3.505 1.00 0.00 C ATOM 218 C ASP A 17 -3.968 11.350 3.550 1.00 0.00 C ATOM 219 O ASP A 17 -5.117 11.060 3.221 1.00 0.00 O ATOM 220 CB ASP A 17 -1.778 10.734 2.509 1.00 0.00 C ATOM 221 CG ASP A 17 -0.766 11.681 3.123 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.634 11.684 4.366 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.107 12.422 2.362 1.00 0.00 O ATOM 0 H ASP A 17 -2.958 8.579 2.319 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.414 10.230 4.498 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.263 9.850 2.134 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.249 11.216 1.652 1.00 0.00 H new ATOM 228 N GLN A 18 -3.615 12.565 3.958 1.00 0.00 N ATOM 229 CA GLN A 18 -4.583 13.652 4.047 1.00 0.00 C ATOM 230 C GLN A 18 -4.950 14.170 2.659 1.00 0.00 C ATOM 231 O GLN A 18 -5.848 14.999 2.512 1.00 0.00 O ATOM 232 CB GLN A 18 -4.024 14.793 4.899 1.00 0.00 C ATOM 233 CG GLN A 18 -2.887 15.549 4.233 1.00 0.00 C ATOM 234 CD GLN A 18 -2.188 16.506 5.179 1.00 0.00 C ATOM 235 OE1 GLN A 18 -1.898 16.162 6.324 1.00 0.00 O ATOM 236 NE2 GLN A 18 -1.914 17.716 4.703 1.00 0.00 N ATOM 0 H GLN A 18 -2.666 12.821 4.232 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.485 13.263 4.520 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.829 15.492 5.128 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.673 14.388 5.848 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.161 14.836 3.842 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.276 16.106 3.381 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.173 17.958 3.747 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.445 18.402 5.294 1.00 0.00 H new ATOM 245 N HIS A 19 -4.247 13.676 1.645 1.00 0.00 N ATOM 246 CA HIS A 19 -4.499 14.089 0.269 1.00 0.00 C ATOM 247 C HIS A 19 -5.548 13.194 -0.384 1.00 0.00 C ATOM 248 O HIS A 19 -6.176 13.574 -1.372 1.00 0.00 O ATOM 249 CB HIS A 19 -3.203 14.050 -0.543 1.00 0.00 C ATOM 250 CG HIS A 19 -2.190 15.060 -0.100 1.00 0.00 C ATOM 251 ND1 HIS A 19 -2.432 16.417 -0.093 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.924 14.902 0.355 1.00 0.00 C ATOM 253 CE1 HIS A 19 -1.358 17.051 0.344 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.430 16.155 0.624 1.00 0.00 N ATOM 0 H HIS A 19 -3.499 12.990 1.750 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.878 15.111 0.287 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.767 13.054 -0.469 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.437 14.219 -1.594 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.401 13.966 0.482 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.257 18.121 0.453 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.503 16.360 0.982 1.00 0.00 H new ATOM 262 N GLY A 20 -5.734 12.003 0.177 1.00 0.00 N ATOM 263 CA GLY A 20 -6.708 11.072 -0.364 1.00 0.00 C ATOM 264 C GLY A 20 -6.062 9.951 -1.153 1.00 0.00 C ATOM 265 O GLY A 20 -6.753 9.124 -1.748 1.00 0.00 O ATOM 0 H GLY A 20 -5.228 11.666 0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.293 10.648 0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.403 11.611 -1.007 1.00 0.00 H new ATOM 269 N ARG A 21 -4.733 9.924 -1.160 1.00 0.00 N ATOM 270 CA ARG A 21 -3.993 8.895 -1.884 1.00 0.00 C ATOM 271 C ARG A 21 -3.726 7.688 -0.993 1.00 0.00 C ATOM 272 O ARG A 21 -2.857 7.727 -0.121 1.00 0.00 O ATOM 273 CB ARG A 21 -2.672 9.462 -2.406 1.00 0.00 C ATOM 274 CG ARG A 21 -2.843 10.477 -3.525 1.00 0.00 C ATOM 275 CD ARG A 21 -1.621 10.519 -4.430 1.00 0.00 C ATOM 276 NE ARG A 21 -1.875 11.271 -5.656 1.00 0.00 N ATOM 277 CZ ARG A 21 -2.662 10.837 -6.635 1.00 0.00 C ATOM 278 NH1 ARG A 21 -3.269 9.664 -6.531 1.00 0.00 N ATOM 279 NH2 ARG A 21 -2.842 11.578 -7.720 1.00 0.00 N ATOM 0 H ARG A 21 -4.147 10.602 -0.673 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.601 8.571 -2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.137 9.931 -1.581 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.050 8.641 -2.764 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.725 10.226 -4.114 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.015 11.465 -3.098 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.787 10.972 -3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.322 9.502 -4.684 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.424 12.179 -5.767 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.133 9.091 -5.698 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.872 9.334 -7.284 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.376 12.482 -7.803 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.446 11.244 -8.471 1.00 0.00 H new ATOM 293 N VAL A 22 -4.479 6.615 -1.216 1.00 0.00 N ATOM 294 CA VAL A 22 -4.322 5.395 -0.433 1.00 0.00 C ATOM 295 C VAL A 22 -2.920 4.819 -0.589 1.00 0.00 C ATOM 296 O VAL A 22 -2.381 4.757 -1.693 1.00 0.00 O ATOM 297 CB VAL A 22 -5.353 4.328 -0.845 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.168 3.061 -0.022 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.767 4.868 -0.698 1.00 0.00 C ATOM 0 H VAL A 22 -5.204 6.566 -1.932 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.486 5.664 0.610 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.192 4.078 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.905 2.318 -0.327 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.165 2.665 -0.184 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.301 3.291 1.035 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.482 4.100 -0.994 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.943 5.148 0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.890 5.743 -1.336 1.00 0.00 H new ATOM 309 N TYR A 23 -2.333 4.396 0.527 1.00 0.00 N ATOM 310 CA TYR A 23 -0.991 3.826 0.514 1.00 0.00 C ATOM 311 C TYR A 23 -0.863 2.715 1.552 1.00 0.00 C ATOM 312 O TYR A 23 -1.356 2.837 2.674 1.00 0.00 O ATOM 313 CB TYR A 23 0.051 4.913 0.783 1.00 0.00 C ATOM 314 CG TYR A 23 0.003 5.462 2.191 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.667 4.822 3.230 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.704 6.622 2.481 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.626 5.320 4.518 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.749 7.128 3.766 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.083 6.473 4.780 1.00 0.00 C ATOM 320 OH TYR A 23 -0.126 6.975 6.062 1.00 0.00 O ATOM 0 H TYR A 23 -2.765 4.437 1.450 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.814 3.400 -0.473 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.045 4.507 0.594 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.099 5.731 0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.225 3.920 3.027 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.227 7.137 1.689 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.146 4.809 5.315 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.303 8.031 3.975 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.666 7.792 6.075 1.00 0.00 H new ATOM 330 N TYR A 24 -0.194 1.632 1.171 1.00 0.00 N ATOM 331 CA TYR A 24 0.000 0.498 2.067 1.00 0.00 C ATOM 332 C TYR A 24 1.276 0.661 2.884 1.00 0.00 C ATOM 333 O TYR A 24 2.215 1.336 2.462 1.00 0.00 O ATOM 334 CB TYR A 24 0.054 -0.806 1.268 1.00 0.00 C ATOM 335 CG TYR A 24 -1.045 -0.932 0.237 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.318 -0.429 0.485 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.813 -1.554 -0.983 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.325 -0.543 -0.452 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.815 -1.671 -1.928 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.069 -1.165 -1.657 1.00 0.00 C ATOM 341 OH TYR A 24 -4.070 -1.280 -2.595 1.00 0.00 O ATOM 0 H TYR A 24 0.223 1.516 0.247 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.846 0.461 2.754 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.020 -0.875 0.767 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.009 -1.648 1.958 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.522 0.059 1.427 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.167 -1.953 -1.197 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.308 -0.148 -0.243 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.617 -2.156 -2.873 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.724 -1.742 -3.387 1.00 0.00 H new ATOM 351 N VAL A 25 1.304 0.036 4.057 1.00 0.00 N ATOM 352 CA VAL A 25 2.466 0.109 4.935 1.00 0.00 C ATOM 353 C VAL A 25 2.887 -1.278 5.408 1.00 0.00 C ATOM 354 O VAL A 25 2.114 -1.983 6.057 1.00 0.00 O ATOM 355 CB VAL A 25 2.187 0.997 6.162 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.477 1.288 6.915 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.501 2.288 5.743 1.00 0.00 C ATOM 0 H VAL A 25 0.535 -0.527 4.421 1.00 0.00 H new ATOM 0 HA VAL A 25 3.275 0.551 4.353 1.00 0.00 H new ATOM 0 HB VAL A 25 1.516 0.459 6.832 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.260 1.917 7.779 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.922 0.351 7.251 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.174 1.805 6.256 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.312 2.902 6.624 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.143 2.833 5.051 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.555 2.055 5.253 1.00 0.00 H new ATOM 367 N ASP A 26 4.114 -1.662 5.080 1.00 0.00 N ATOM 368 CA ASP A 26 4.640 -2.964 5.472 1.00 0.00 C ATOM 369 C ASP A 26 5.296 -2.894 6.846 1.00 0.00 C ATOM 370 O ASP A 26 6.257 -2.151 7.050 1.00 0.00 O ATOM 371 CB ASP A 26 5.647 -3.467 4.436 1.00 0.00 C ATOM 372 CG ASP A 26 5.675 -4.979 4.341 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.380 -5.642 5.356 1.00 0.00 O ATOM 374 OD2 ASP A 26 5.995 -5.499 3.253 1.00 0.00 O ATOM 0 H ASP A 26 4.765 -1.089 4.542 1.00 0.00 H new ATOM 0 HA ASP A 26 3.806 -3.663 5.523 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.399 -3.049 3.460 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.642 -3.104 4.695 1.00 0.00 H new ATOM 379 N HIS A 27 4.773 -3.671 7.789 1.00 0.00 N ATOM 380 CA HIS A 27 5.308 -3.696 9.145 1.00 0.00 C ATOM 381 C HIS A 27 6.509 -4.634 9.237 1.00 0.00 C ATOM 382 O HIS A 27 7.170 -4.712 10.273 1.00 0.00 O ATOM 383 CB HIS A 27 4.228 -4.135 10.134 1.00 0.00 C ATOM 384 CG HIS A 27 3.231 -3.061 10.446 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.569 -1.878 11.069 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.899 -2.996 10.215 1.00 0.00 C ATOM 387 CE1 HIS A 27 2.487 -1.133 11.210 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.461 -1.788 10.700 1.00 0.00 N ATOM 0 H HIS A 27 3.978 -4.292 7.638 1.00 0.00 H new ATOM 0 HA HIS A 27 5.635 -2.688 9.399 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.703 -4.999 9.727 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.704 -4.458 11.060 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.507 -1.619 11.373 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.294 -3.753 9.738 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.449 -0.154 11.665 1.00 0.00 H new ATOM 396 N VAL A 28 6.785 -5.343 8.147 1.00 0.00 N ATOM 397 CA VAL A 28 7.906 -6.275 8.105 1.00 0.00 C ATOM 398 C VAL A 28 9.091 -5.675 7.356 1.00 0.00 C ATOM 399 O VAL A 28 10.243 -5.887 7.729 1.00 0.00 O ATOM 400 CB VAL A 28 7.507 -7.603 7.435 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.669 -8.584 7.460 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.283 -8.196 8.116 1.00 0.00 C ATOM 0 H VAL A 28 6.248 -5.290 7.281 1.00 0.00 H new ATOM 0 HA VAL A 28 8.194 -6.471 9.138 1.00 0.00 H new ATOM 0 HB VAL A 28 7.254 -7.403 6.394 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.368 -9.516 6.982 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.516 -8.158 6.923 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.956 -8.782 8.493 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.015 -9.134 7.630 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.506 -8.382 9.167 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.450 -7.497 8.040 1.00 0.00 H new ATOM 412 N GLU A 29 8.797 -4.927 6.297 1.00 0.00 N ATOM 413 CA GLU A 29 9.839 -4.298 5.495 1.00 0.00 C ATOM 414 C GLU A 29 9.975 -2.818 5.844 1.00 0.00 C ATOM 415 O GLU A 29 10.999 -2.194 5.565 1.00 0.00 O ATOM 416 CB GLU A 29 9.531 -4.454 4.004 1.00 0.00 C ATOM 417 CG GLU A 29 9.594 -5.891 3.517 1.00 0.00 C ATOM 418 CD GLU A 29 10.964 -6.514 3.715 1.00 0.00 C ATOM 419 OE1 GLU A 29 11.967 -5.863 3.356 1.00 0.00 O ATOM 420 OE2 GLU A 29 11.031 -7.651 4.225 1.00 0.00 O ATOM 0 H GLU A 29 7.847 -4.742 5.975 1.00 0.00 H new ATOM 0 HA GLU A 29 10.783 -4.796 5.718 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.537 -4.054 3.803 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.238 -3.854 3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.849 -6.484 4.048 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.333 -5.924 2.459 1.00 0.00 H new ATOM 427 N LYS A 30 8.935 -2.263 6.457 1.00 0.00 N ATOM 428 CA LYS A 30 8.937 -0.858 6.847 1.00 0.00 C ATOM 429 C LYS A 30 9.017 0.046 5.621 1.00 0.00 C ATOM 430 O LYS A 30 9.910 0.888 5.516 1.00 0.00 O ATOM 431 CB LYS A 30 10.111 -0.569 7.785 1.00 0.00 C ATOM 432 CG LYS A 30 9.921 0.680 8.630 1.00 0.00 C ATOM 433 CD LYS A 30 9.200 0.368 9.931 1.00 0.00 C ATOM 434 CE LYS A 30 10.138 -0.257 10.952 1.00 0.00 C ATOM 435 NZ LYS A 30 11.249 0.664 11.321 1.00 0.00 N ATOM 0 H LYS A 30 8.079 -2.765 6.695 1.00 0.00 H new ATOM 0 HA LYS A 30 8.003 -0.650 7.370 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.258 -1.425 8.444 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.020 -0.463 7.193 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.892 1.124 8.848 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.352 1.419 8.066 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.773 1.284 10.340 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.370 -0.311 9.735 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.575 -0.524 11.847 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.551 -1.181 10.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.613 0.409 12.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.013 0.584 10.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.897 1.643 11.339 1.00 0.00 H new ATOM 449 N ARG A 31 8.078 -0.132 4.697 1.00 0.00 N ATOM 450 CA ARG A 31 8.044 0.669 3.479 1.00 0.00 C ATOM 451 C ARG A 31 6.631 1.174 3.202 1.00 0.00 C ATOM 452 O ARG A 31 5.647 0.512 3.530 1.00 0.00 O ATOM 453 CB ARG A 31 8.546 -0.152 2.290 1.00 0.00 C ATOM 454 CG ARG A 31 7.982 -1.562 2.241 1.00 0.00 C ATOM 455 CD ARG A 31 8.321 -2.254 0.929 1.00 0.00 C ATOM 456 NE ARG A 31 9.717 -2.679 0.879 1.00 0.00 N ATOM 457 CZ ARG A 31 10.251 -3.329 -0.148 1.00 0.00 C ATOM 458 NH1 ARG A 31 9.510 -3.627 -1.206 1.00 0.00 N ATOM 459 NH2 ARG A 31 11.530 -3.683 -0.119 1.00 0.00 N ATOM 0 H ARG A 31 7.331 -0.823 4.769 1.00 0.00 H new ATOM 0 HA ARG A 31 8.698 1.529 3.620 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.287 0.366 1.367 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.634 -0.206 2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.380 -2.143 3.073 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.900 -1.526 2.366 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.673 -3.121 0.799 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.118 -1.577 0.099 1.00 0.00 H new ATOM 0 HE ARG A 31 10.315 -2.465 1.677 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.527 -3.357 -1.232 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.923 -4.126 -1.994 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.104 -3.456 0.693 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.939 -4.182 -0.909 1.00 0.00 H new ATOM 473 N THR A 32 6.538 2.354 2.593 1.00 0.00 N ATOM 474 CA THR A 32 5.248 2.950 2.273 1.00 0.00 C ATOM 475 C THR A 32 5.111 3.189 0.774 1.00 0.00 C ATOM 476 O THR A 32 6.012 3.734 0.136 1.00 0.00 O ATOM 477 CB THR A 32 5.045 4.283 3.016 1.00 0.00 C ATOM 478 OG1 THR A 32 6.293 4.977 3.127 1.00 0.00 O ATOM 479 CG2 THR A 32 4.464 4.048 4.402 1.00 0.00 C ATOM 0 H THR A 32 7.342 2.915 2.312 1.00 0.00 H new ATOM 0 HA THR A 32 4.484 2.244 2.597 1.00 0.00 H new ATOM 0 HB THR A 32 4.342 4.889 2.444 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.155 5.825 3.599 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.330 5.004 4.907 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.500 3.547 4.312 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.145 3.424 4.981 1.00 0.00 H new ATOM 487 N THR A 33 3.975 2.780 0.215 1.00 0.00 N ATOM 488 CA THR A 33 3.720 2.951 -1.209 1.00 0.00 C ATOM 489 C THR A 33 2.245 3.238 -1.473 1.00 0.00 C ATOM 490 O THR A 33 1.368 2.649 -0.841 1.00 0.00 O ATOM 491 CB THR A 33 4.140 1.704 -2.008 1.00 0.00 C ATOM 492 OG1 THR A 33 3.664 1.803 -3.356 1.00 0.00 O ATOM 493 CG2 THR A 33 3.593 0.438 -1.365 1.00 0.00 C ATOM 0 H THR A 33 3.218 2.328 0.728 1.00 0.00 H new ATOM 0 HA THR A 33 4.317 3.802 -1.537 1.00 0.00 H new ATOM 0 HB THR A 33 5.229 1.651 -2.009 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.957 1.141 -3.503 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.903 -0.429 -1.948 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.979 0.350 -0.349 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.504 0.485 -1.337 1.00 0.00 H new ATOM 501 N TRP A 34 1.982 4.143 -2.407 1.00 0.00 N ATOM 502 CA TRP A 34 0.613 4.506 -2.755 1.00 0.00 C ATOM 503 C TRP A 34 -0.077 3.373 -3.507 1.00 0.00 C ATOM 504 O TRP A 34 -1.306 3.305 -3.556 1.00 0.00 O ATOM 505 CB TRP A 34 0.600 5.779 -3.604 1.00 0.00 C ATOM 506 CG TRP A 34 1.428 6.887 -3.025 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.700 7.232 -3.384 1.00 0.00 C ATOM 508 CD2 TRP A 34 1.042 7.791 -1.984 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.128 8.298 -2.627 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.129 8.659 -1.763 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.115 7.952 -1.219 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.090 9.672 -0.807 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.152 8.958 -0.272 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.943 9.808 -0.073 1.00 0.00 C ATOM 0 H TRP A 34 2.698 4.639 -2.937 1.00 0.00 H new ATOM 0 HA TRP A 34 0.067 4.689 -1.830 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.967 5.545 -4.603 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.428 6.123 -3.715 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.283 6.741 -4.149 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.041 8.747 -2.698 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.965 7.302 -1.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.935 10.326 -0.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.042 9.091 0.326 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.881 10.586 0.674 1.00 0.00 H new ATOM 525 N ASP A 35 0.720 2.485 -4.091 1.00 0.00 N ATOM 526 CA ASP A 35 0.186 1.353 -4.839 1.00 0.00 C ATOM 527 C ASP A 35 0.700 0.034 -4.270 1.00 0.00 C ATOM 528 O ASP A 35 1.510 0.021 -3.345 1.00 0.00 O ATOM 529 CB ASP A 35 0.562 1.467 -6.317 1.00 0.00 C ATOM 530 CG ASP A 35 -0.454 0.803 -7.226 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.663 1.062 -7.053 1.00 0.00 O ATOM 532 OD2 ASP A 35 -0.039 0.025 -8.111 1.00 0.00 O ATOM 0 H ASP A 35 1.739 2.527 -4.061 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.900 1.369 -4.747 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.652 2.519 -6.586 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.540 1.012 -6.476 1.00 0.00 H new ATOM 537 N ARG A 36 0.220 -1.072 -4.830 1.00 0.00 N ATOM 538 CA ARG A 36 0.630 -2.396 -4.379 1.00 0.00 C ATOM 539 C ARG A 36 2.150 -2.534 -4.408 1.00 0.00 C ATOM 540 O ARG A 36 2.852 -1.784 -5.085 1.00 0.00 O ATOM 541 CB ARG A 36 -0.008 -3.477 -5.252 1.00 0.00 C ATOM 542 CG ARG A 36 -1.388 -3.907 -4.780 1.00 0.00 C ATOM 543 CD ARG A 36 -2.068 -4.810 -5.795 1.00 0.00 C ATOM 544 NE ARG A 36 -1.244 -5.966 -6.138 1.00 0.00 N ATOM 545 CZ ARG A 36 -1.021 -6.982 -5.310 1.00 0.00 C ATOM 546 NH1 ARG A 36 -1.561 -6.984 -4.097 1.00 0.00 N ATOM 547 NH2 ARG A 36 -0.261 -7.998 -5.694 1.00 0.00 N ATOM 0 H ARG A 36 -0.453 -1.077 -5.596 1.00 0.00 H new ATOM 0 HA ARG A 36 0.290 -2.523 -3.351 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.082 -3.109 -6.275 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.647 -4.348 -5.273 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.301 -4.429 -3.827 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.005 -3.025 -4.605 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.023 -5.151 -5.394 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.287 -4.240 -6.698 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.816 -5.995 -7.063 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.148 -6.205 -3.799 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.389 -7.764 -3.463 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.154 -8.001 -6.626 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.091 -8.777 -5.058 1.00 0.00 H new