USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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= 0 X(o=0,f=-0.21) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -102:sc= 0.711 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 -5.527 -6.796 1.019 1.00 0.00 N ATOM 67 CA LEU A 8 -4.069 -6.793 0.985 1.00 0.00 C ATOM 68 C LEU A 8 -3.510 -8.107 1.525 1.00 0.00 C ATOM 69 O LEU A 8 -4.169 -8.830 2.273 1.00 0.00 O ATOM 70 CB LEU A 8 -3.521 -5.620 1.799 1.00 0.00 C ATOM 71 CG LEU A 8 -3.562 -4.252 1.117 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.206 -3.152 2.104 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.623 -4.224 -0.079 1.00 0.00 C ATOM 0 HA LEU A 8 -3.755 -6.684 -0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.083 -5.556 2.731 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.487 -5.840 2.065 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.577 -4.076 0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.241 -2.186 1.600 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.920 -3.157 2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.202 -3.323 2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.665 -3.243 -0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.604 -4.423 0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.926 -4.986 -0.797 1.00 0.00 H new ATOM 85 N PRO A 9 -2.264 -8.423 1.140 1.00 0.00 N ATOM 86 CA PRO A 9 -1.587 -9.648 1.576 1.00 0.00 C ATOM 87 C PRO A 9 -1.226 -9.615 3.057 1.00 0.00 C ATOM 88 O PRO A 9 -1.294 -8.577 3.714 1.00 0.00 O ATOM 89 CB PRO A 9 -0.321 -9.677 0.717 1.00 0.00 C ATOM 90 CG PRO A 9 -0.067 -8.252 0.366 1.00 0.00 C ATOM 91 CD PRO A 9 -1.420 -7.607 0.251 1.00 0.00 C ATOM 0 HA PRO A 9 -2.219 -10.528 1.458 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.519 -10.105 1.264 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.463 -10.285 -0.176 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.535 -7.763 1.132 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.484 -8.173 -0.571 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.396 -6.564 0.566 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.786 -7.622 -0.776 1.00 0.00 H new ATOM 99 N PRO A 10 -0.834 -10.778 3.596 1.00 0.00 N ATOM 100 CA PRO A 10 -0.455 -10.909 5.006 1.00 0.00 C ATOM 101 C PRO A 10 0.864 -10.207 5.320 1.00 0.00 C ATOM 102 O PRO A 10 1.931 -10.658 4.907 1.00 0.00 O ATOM 103 CB PRO A 10 -0.313 -12.421 5.197 1.00 0.00 C ATOM 104 CG PRO A 10 -0.001 -12.947 3.839 1.00 0.00 C ATOM 105 CD PRO A 10 -0.732 -12.056 2.872 1.00 0.00 C ATOM 0 HA PRO A 10 -1.188 -10.449 5.669 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.481 -12.658 5.905 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.231 -12.858 5.590 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.072 -12.930 3.651 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.326 -13.983 3.737 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.185 -11.945 1.936 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.715 -12.456 2.622 1.00 0.00 H new ATOM 113 N GLY A 11 0.780 -9.101 6.051 1.00 0.00 N ATOM 114 CA GLY A 11 1.973 -8.355 6.407 1.00 0.00 C ATOM 115 C GLY A 11 1.910 -6.910 5.955 1.00 0.00 C ATOM 116 O GLY A 11 2.696 -6.077 6.404 1.00 0.00 O ATOM 0 H GLY A 11 -0.093 -8.708 6.403 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.110 -8.389 7.488 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.844 -8.834 5.961 1.00 0.00 H new ATOM 120 N TRP A 12 0.974 -6.611 5.062 1.00 0.00 N ATOM 121 CA TRP A 12 0.811 -5.256 4.547 1.00 0.00 C ATOM 122 C TRP A 12 -0.408 -4.582 5.163 1.00 0.00 C ATOM 123 O TRP A 12 -1.427 -5.228 5.411 1.00 0.00 O ATOM 124 CB TRP A 12 0.681 -5.281 3.023 1.00 0.00 C ATOM 125 CG TRP A 12 1.998 -5.197 2.314 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.724 -6.238 1.808 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.748 -4.010 2.032 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.879 -5.769 1.229 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.916 -4.406 1.352 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.544 -2.651 2.286 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.876 -3.491 0.927 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.496 -1.744 1.862 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.650 -2.167 1.189 1.00 0.00 C ATOM 0 H TRP A 12 0.315 -7.289 4.679 1.00 0.00 H new ATOM 0 HA TRP A 12 1.696 -4.681 4.820 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.173 -6.198 2.724 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.052 -4.450 2.705 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.433 -7.277 1.856 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.593 -6.343 0.780 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.658 -2.316 2.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.767 -3.815 0.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.348 -0.691 2.052 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.376 -1.433 0.871 1.00 0.00 H new ATOM 144 N GLU A 13 -0.299 -3.280 5.408 1.00 0.00 N ATOM 145 CA GLU A 13 -1.395 -2.519 5.997 1.00 0.00 C ATOM 146 C GLU A 13 -2.029 -1.591 4.964 1.00 0.00 C ATOM 147 O GLU A 13 -1.487 -1.394 3.877 1.00 0.00 O ATOM 148 CB GLU A 13 -0.896 -1.704 7.192 1.00 0.00 C ATOM 149 CG GLU A 13 -1.946 -1.501 8.271 1.00 0.00 C ATOM 150 CD GLU A 13 -2.568 -2.804 8.733 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.821 -3.675 9.229 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.801 -2.955 8.599 1.00 0.00 O ATOM 0 H GLU A 13 0.537 -2.730 5.208 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.151 -3.226 6.339 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.032 -2.205 7.628 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.556 -0.730 6.840 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.492 -0.997 9.124 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.729 -0.844 7.892 1.00 0.00 H new ATOM 159 N GLN A 14 -3.180 -1.025 5.313 1.00 0.00 N ATOM 160 CA GLN A 14 -3.889 -0.120 4.417 1.00 0.00 C ATOM 161 C GLN A 14 -4.234 1.187 5.123 1.00 0.00 C ATOM 162 O GLN A 14 -4.952 1.191 6.124 1.00 0.00 O ATOM 163 CB GLN A 14 -5.164 -0.782 3.894 1.00 0.00 C ATOM 164 CG GLN A 14 -5.704 -0.143 2.624 1.00 0.00 C ATOM 165 CD GLN A 14 -7.143 -0.531 2.342 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.576 -1.636 2.669 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.892 0.379 1.730 1.00 0.00 N ATOM 0 H GLN A 14 -3.641 -1.177 6.210 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.233 0.105 3.576 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.964 -1.837 3.704 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.930 -0.737 4.668 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.634 0.941 2.709 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.080 -0.437 1.780 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.492 1.282 1.477 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.867 0.174 1.513 1.00 0.00 H new ATOM 176 N ARG A 15 -3.719 2.292 4.598 1.00 0.00 N ATOM 177 CA ARG A 15 -3.970 3.605 5.180 1.00 0.00 C ATOM 178 C ARG A 15 -4.108 4.665 4.090 1.00 0.00 C ATOM 179 O ARG A 15 -3.852 4.400 2.915 1.00 0.00 O ATOM 180 CB ARG A 15 -2.841 3.986 6.138 1.00 0.00 C ATOM 181 CG ARG A 15 -2.543 2.924 7.182 1.00 0.00 C ATOM 182 CD ARG A 15 -1.561 3.430 8.226 1.00 0.00 C ATOM 183 NE ARG A 15 -1.136 2.369 9.138 1.00 0.00 N ATOM 184 CZ ARG A 15 -0.202 2.530 10.068 1.00 0.00 C ATOM 185 NH1 ARG A 15 0.401 3.703 10.211 1.00 0.00 N ATOM 186 NH2 ARG A 15 0.129 1.518 10.860 1.00 0.00 N ATOM 0 H ARG A 15 -3.124 2.305 3.769 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.907 3.556 5.736 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.937 4.180 5.561 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.103 4.916 6.643 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.470 2.621 7.669 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.134 2.038 6.695 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.688 3.851 7.728 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.022 4.236 8.797 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.581 1.455 9.055 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.147 4.484 9.606 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.118 3.824 10.926 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.334 0.615 10.755 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.847 1.643 11.574 1.00 0.00 H new ATOM 200 N VAL A 16 -4.515 5.867 4.488 1.00 0.00 N ATOM 201 CA VAL A 16 -4.687 6.966 3.548 1.00 0.00 C ATOM 202 C VAL A 16 -4.045 8.245 4.073 1.00 0.00 C ATOM 203 O VAL A 16 -3.968 8.461 5.284 1.00 0.00 O ATOM 204 CB VAL A 16 -6.177 7.234 3.260 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.332 8.246 2.137 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.894 5.935 2.924 1.00 0.00 C ATOM 0 H VAL A 16 -4.732 6.103 5.456 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.194 6.668 2.623 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.633 7.654 4.156 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.391 8.421 1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.854 9.183 2.423 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.862 7.860 1.232 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.945 6.141 2.723 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.438 5.485 2.042 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.814 5.247 3.765 1.00 0.00 H new ATOM 216 N ASP A 17 -3.585 9.091 3.158 1.00 0.00 N ATOM 217 CA ASP A 17 -2.951 10.350 3.529 1.00 0.00 C ATOM 218 C ASP A 17 -3.973 11.483 3.568 1.00 0.00 C ATOM 219 O ASP A 17 -5.161 11.267 3.329 1.00 0.00 O ATOM 220 CB ASP A 17 -1.831 10.690 2.546 1.00 0.00 C ATOM 221 CG ASP A 17 -0.706 11.469 3.197 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.030 10.905 4.085 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.497 12.641 2.819 1.00 0.00 O ATOM 0 H ASP A 17 -3.640 8.927 2.153 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.526 10.235 4.526 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.433 9.769 2.121 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.241 11.271 1.720 1.00 0.00 H new ATOM 228 N GLN A 18 -3.502 12.688 3.870 1.00 0.00 N ATOM 229 CA GLN A 18 -4.374 13.853 3.942 1.00 0.00 C ATOM 230 C GLN A 18 -4.712 14.367 2.546 1.00 0.00 C ATOM 231 O GLN A 18 -5.482 15.316 2.392 1.00 0.00 O ATOM 232 CB GLN A 18 -3.713 14.962 4.761 1.00 0.00 C ATOM 233 CG GLN A 18 -2.413 15.472 4.159 1.00 0.00 C ATOM 234 CD GLN A 18 -1.725 16.497 5.037 1.00 0.00 C ATOM 235 OE1 GLN A 18 -2.343 17.085 5.925 1.00 0.00 O ATOM 236 NE2 GLN A 18 -0.438 16.717 4.794 1.00 0.00 N ATOM 0 H GLN A 18 -2.521 12.883 4.069 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.300 13.552 4.433 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.410 15.795 4.858 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.517 14.591 5.767 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.740 14.631 3.993 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.618 15.914 3.184 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.035 16.207 4.048 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.078 17.396 5.354 1.00 0.00 H new ATOM 245 N HIS A 19 -4.132 13.734 1.531 1.00 0.00 N ATOM 246 CA HIS A 19 -4.371 14.128 0.147 1.00 0.00 C ATOM 247 C HIS A 19 -5.462 13.267 -0.482 1.00 0.00 C ATOM 248 O HIS A 19 -6.129 13.684 -1.427 1.00 0.00 O ATOM 249 CB HIS A 19 -3.082 14.013 -0.667 1.00 0.00 C ATOM 250 CG HIS A 19 -2.042 15.023 -0.288 1.00 0.00 C ATOM 251 ND1 HIS A 19 -2.291 16.379 -0.244 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.746 14.867 0.065 1.00 0.00 C ATOM 253 CE1 HIS A 19 -1.191 17.013 0.120 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.239 16.119 0.315 1.00 0.00 N ATOM 0 H HIS A 19 -3.493 12.946 1.641 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.704 15.166 0.142 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.669 13.013 -0.539 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.319 14.127 -1.725 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.210 13.932 0.137 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.088 18.082 0.238 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.717 16.325 0.604 1.00 0.00 H new ATOM 262 N GLY A 20 -5.638 12.061 0.051 1.00 0.00 N ATOM 263 CA GLY A 20 -6.649 11.160 -0.471 1.00 0.00 C ATOM 264 C GLY A 20 -6.055 10.040 -1.300 1.00 0.00 C ATOM 265 O GLY A 20 -6.771 9.345 -2.022 1.00 0.00 O ATOM 0 H GLY A 20 -5.099 11.692 0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.214 10.734 0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.354 11.725 -1.081 1.00 0.00 H new ATOM 269 N ARG A 21 -4.742 9.863 -1.198 1.00 0.00 N ATOM 270 CA ARG A 21 -4.051 8.820 -1.948 1.00 0.00 C ATOM 271 C ARG A 21 -3.794 7.599 -1.069 1.00 0.00 C ATOM 272 O ARG A 21 -2.948 7.631 -0.174 1.00 0.00 O ATOM 273 CB ARG A 21 -2.727 9.352 -2.500 1.00 0.00 C ATOM 274 CG ARG A 21 -2.895 10.319 -3.660 1.00 0.00 C ATOM 275 CD ARG A 21 -1.633 10.399 -4.506 1.00 0.00 C ATOM 276 NE ARG A 21 -1.592 11.616 -5.311 1.00 0.00 N ATOM 277 CZ ARG A 21 -2.318 11.796 -6.410 1.00 0.00 C ATOM 278 NH1 ARG A 21 -3.137 10.840 -6.830 1.00 0.00 N ATOM 279 NH2 ARG A 21 -2.226 12.930 -7.090 1.00 0.00 N ATOM 0 H ARG A 21 -4.135 10.428 -0.604 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.689 8.521 -2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.183 9.851 -1.698 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.115 8.511 -2.825 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.732 10.001 -4.282 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.141 11.309 -3.277 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.758 10.364 -3.857 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.579 9.529 -5.161 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.972 12.370 -5.014 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.210 9.966 -6.309 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.694 10.979 -7.673 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.597 13.667 -6.770 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.784 13.066 -7.933 1.00 0.00 H new ATOM 293 N VAL A 22 -4.529 6.524 -1.331 1.00 0.00 N ATOM 294 CA VAL A 22 -4.382 5.291 -0.564 1.00 0.00 C ATOM 295 C VAL A 22 -2.966 4.737 -0.684 1.00 0.00 C ATOM 296 O VAL A 22 -2.390 4.708 -1.772 1.00 0.00 O ATOM 297 CB VAL A 22 -5.383 4.218 -1.029 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.112 2.894 -0.328 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.811 4.678 -0.780 1.00 0.00 C ATOM 0 H VAL A 22 -5.233 6.481 -2.068 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.586 5.539 0.478 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.255 4.068 -2.101 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.830 2.148 -0.670 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.101 2.559 -0.561 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.211 3.026 0.749 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.505 3.907 -1.115 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.955 4.858 0.285 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.998 5.599 -1.332 1.00 0.00 H new ATOM 309 N TYR A 23 -2.413 4.296 0.440 1.00 0.00 N ATOM 310 CA TYR A 23 -1.063 3.745 0.462 1.00 0.00 C ATOM 311 C TYR A 23 -0.951 2.623 1.490 1.00 0.00 C ATOM 312 O TYR A 23 -1.561 2.681 2.558 1.00 0.00 O ATOM 313 CB TYR A 23 -0.045 4.842 0.774 1.00 0.00 C ATOM 314 CG TYR A 23 -0.172 5.407 2.171 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.369 4.739 3.264 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.834 6.607 2.398 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.255 5.252 4.541 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.953 7.127 3.673 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.407 6.445 4.741 1.00 0.00 C ATOM 320 OH TYR A 23 -0.524 6.960 6.012 1.00 0.00 O ATOM 0 H TYR A 23 -2.878 4.309 1.348 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.850 3.333 -0.524 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.960 4.441 0.643 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.162 5.650 0.052 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.887 3.804 3.112 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.263 7.143 1.564 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.682 4.721 5.379 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.470 8.062 3.832 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.017 7.806 5.978 1.00 0.00 H new ATOM 330 N TYR A 24 -0.165 1.604 1.161 1.00 0.00 N ATOM 331 CA TYR A 24 0.028 0.467 2.054 1.00 0.00 C ATOM 332 C TYR A 24 1.306 0.628 2.871 1.00 0.00 C ATOM 333 O TYR A 24 2.254 1.286 2.441 1.00 0.00 O ATOM 334 CB TYR A 24 0.082 -0.834 1.252 1.00 0.00 C ATOM 335 CG TYR A 24 -1.015 -0.954 0.218 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.291 -0.467 0.471 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.773 -1.553 -1.012 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.296 -0.575 -0.472 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.772 -1.665 -1.961 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.031 -1.175 -1.686 1.00 0.00 C ATOM 341 OH TYR A 24 -4.028 -1.283 -2.627 1.00 0.00 O ATOM 0 H TYR A 24 0.349 1.542 0.282 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.818 0.428 2.740 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.049 -0.904 0.754 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.016 -1.678 1.939 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.501 0.004 1.420 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.212 -1.938 -1.230 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.283 -0.192 -0.260 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.567 -2.134 -2.912 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.677 -1.729 -3.426 1.00 0.00 H new ATOM 351 N VAL A 25 1.326 0.019 4.053 1.00 0.00 N ATOM 352 CA VAL A 25 2.486 0.091 4.932 1.00 0.00 C ATOM 353 C VAL A 25 2.898 -1.295 5.415 1.00 0.00 C ATOM 354 O VAL A 25 2.121 -1.988 6.074 1.00 0.00 O ATOM 355 CB VAL A 25 2.211 0.988 6.153 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.493 1.233 6.935 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.583 2.303 5.716 1.00 0.00 C ATOM 0 H VAL A 25 0.550 -0.530 4.423 1.00 0.00 H new ATOM 0 HA VAL A 25 3.298 0.524 4.348 1.00 0.00 H new ATOM 0 HB VAL A 25 1.507 0.475 6.808 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.279 1.869 7.794 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.897 0.281 7.280 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.223 1.725 6.292 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.395 2.925 6.591 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.261 2.823 5.040 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.642 2.104 5.203 1.00 0.00 H new ATOM 367 N ASP A 26 4.120 -1.693 5.084 1.00 0.00 N ATOM 368 CA ASP A 26 4.635 -2.997 5.485 1.00 0.00 C ATOM 369 C ASP A 26 5.293 -2.922 6.860 1.00 0.00 C ATOM 370 O ASP A 26 6.291 -2.226 7.044 1.00 0.00 O ATOM 371 CB ASP A 26 5.639 -3.513 4.453 1.00 0.00 C ATOM 372 CG ASP A 26 5.671 -5.026 4.381 1.00 0.00 C ATOM 373 OD1 ASP A 26 4.596 -5.634 4.197 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.770 -5.605 4.511 1.00 0.00 O ATOM 0 H ASP A 26 4.774 -1.131 4.538 1.00 0.00 H new ATOM 0 HA ASP A 26 3.795 -3.690 5.541 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.386 -3.111 3.472 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.634 -3.143 4.702 1.00 0.00 H new ATOM 379 N HIS A 27 4.724 -3.641 7.822 1.00 0.00 N ATOM 380 CA HIS A 27 5.255 -3.656 9.181 1.00 0.00 C ATOM 381 C HIS A 27 6.530 -4.490 9.257 1.00 0.00 C ATOM 382 O HIS A 27 7.208 -4.514 10.285 1.00 0.00 O ATOM 383 CB HIS A 27 4.211 -4.208 10.153 1.00 0.00 C ATOM 384 CG HIS A 27 3.014 -3.321 10.312 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.046 -2.130 11.007 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.745 -3.458 9.860 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.848 -1.574 10.977 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.041 -2.360 10.286 1.00 0.00 N ATOM 0 H HIS A 27 3.896 -4.221 7.686 1.00 0.00 H new ATOM 0 HA HIS A 27 5.496 -2.631 9.462 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.884 -5.187 9.804 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.676 -4.356 11.128 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.359 -4.279 9.273 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.575 -0.637 11.439 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.055 -2.180 10.100 1.00 0.00 H new ATOM 396 N VAL A 28 6.851 -5.174 8.163 1.00 0.00 N ATOM 397 CA VAL A 28 8.045 -6.009 8.107 1.00 0.00 C ATOM 398 C VAL A 28 9.167 -5.312 7.345 1.00 0.00 C ATOM 399 O VAL A 28 10.297 -5.227 7.824 1.00 0.00 O ATOM 400 CB VAL A 28 7.750 -7.364 7.437 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.974 -8.264 7.492 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.555 -8.035 8.099 1.00 0.00 C ATOM 0 H VAL A 28 6.301 -5.166 7.304 1.00 0.00 H new ATOM 0 HA VAL A 28 8.360 -6.181 9.136 1.00 0.00 H new ATOM 0 HB VAL A 28 7.506 -7.187 6.390 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.747 -9.217 7.014 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.802 -7.784 6.970 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.252 -8.437 8.532 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.360 -8.991 7.614 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.770 -8.201 9.155 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.679 -7.394 8.003 1.00 0.00 H new ATOM 412 N GLU A 29 8.846 -4.815 6.153 1.00 0.00 N ATOM 413 CA GLU A 29 9.829 -4.125 5.324 1.00 0.00 C ATOM 414 C GLU A 29 9.990 -2.674 5.766 1.00 0.00 C ATOM 415 O GLU A 29 11.023 -2.049 5.520 1.00 0.00 O ATOM 416 CB GLU A 29 9.415 -4.180 3.853 1.00 0.00 C ATOM 417 CG GLU A 29 9.495 -5.571 3.249 1.00 0.00 C ATOM 418 CD GLU A 29 10.919 -6.079 3.138 1.00 0.00 C ATOM 419 OE1 GLU A 29 11.789 -5.307 2.684 1.00 0.00 O ATOM 420 OE2 GLU A 29 11.162 -7.247 3.503 1.00 0.00 O ATOM 0 H GLU A 29 7.915 -4.877 5.741 1.00 0.00 H new ATOM 0 HA GLU A 29 10.787 -4.631 5.443 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.394 -3.810 3.758 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.053 -3.507 3.280 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.914 -6.262 3.860 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.039 -5.560 2.259 1.00 0.00 H new ATOM 427 N LYS A 30 8.964 -2.143 6.421 1.00 0.00 N ATOM 428 CA LYS A 30 8.990 -0.765 6.898 1.00 0.00 C ATOM 429 C LYS A 30 9.081 0.213 5.732 1.00 0.00 C ATOM 430 O LYS A 30 9.979 1.054 5.682 1.00 0.00 O ATOM 431 CB LYS A 30 10.172 -0.555 7.848 1.00 0.00 C ATOM 432 CG LYS A 30 9.979 0.602 8.812 1.00 0.00 C ATOM 433 CD LYS A 30 9.151 0.190 10.019 1.00 0.00 C ATOM 434 CE LYS A 30 8.756 1.394 10.860 1.00 0.00 C ATOM 435 NZ LYS A 30 9.850 1.811 11.779 1.00 0.00 N ATOM 0 H LYS A 30 8.103 -2.646 6.634 1.00 0.00 H new ATOM 0 HA LYS A 30 8.061 -0.575 7.436 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.335 -1.469 8.419 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.073 -0.381 7.260 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.951 0.966 9.144 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.488 1.428 8.297 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.254 -0.332 9.685 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.720 -0.511 10.630 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.496 2.225 10.205 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.865 1.155 11.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.542 2.634 12.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.081 1.027 12.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.692 2.064 11.224 1.00 0.00 H new ATOM 449 N ARG A 31 8.144 0.099 4.795 1.00 0.00 N ATOM 450 CA ARG A 31 8.119 0.974 3.630 1.00 0.00 C ATOM 451 C ARG A 31 6.699 1.443 3.332 1.00 0.00 C ATOM 452 O ARG A 31 5.725 0.787 3.705 1.00 0.00 O ATOM 453 CB ARG A 31 8.696 0.252 2.411 1.00 0.00 C ATOM 454 CG ARG A 31 7.761 -0.793 1.825 1.00 0.00 C ATOM 455 CD ARG A 31 8.523 -1.834 1.020 1.00 0.00 C ATOM 456 NE ARG A 31 7.719 -2.381 -0.070 1.00 0.00 N ATOM 457 CZ ARG A 31 8.078 -3.438 -0.789 1.00 0.00 C ATOM 458 NH1 ARG A 31 9.223 -4.060 -0.535 1.00 0.00 N ATOM 459 NH2 ARG A 31 7.293 -3.877 -1.764 1.00 0.00 N ATOM 0 H ARG A 31 7.393 -0.591 4.821 1.00 0.00 H new ATOM 0 HA ARG A 31 8.732 1.848 3.850 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.933 0.987 1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.633 -0.228 2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.212 -1.283 2.629 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.024 -0.306 1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.429 -1.385 0.612 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.838 -2.643 1.679 1.00 0.00 H new ATOM 0 HE ARG A 31 6.833 -1.926 -0.291 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.829 -3.726 0.214 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.496 -4.872 -1.089 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.412 -3.402 -1.962 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.570 -4.689 -2.315 1.00 0.00 H new ATOM 473 N THR A 32 6.584 2.583 2.659 1.00 0.00 N ATOM 474 CA THR A 32 5.283 3.140 2.311 1.00 0.00 C ATOM 475 C THR A 32 5.148 3.327 0.804 1.00 0.00 C ATOM 476 O THR A 32 6.046 3.860 0.151 1.00 0.00 O ATOM 477 CB THR A 32 5.048 4.495 3.007 1.00 0.00 C ATOM 478 OG1 THR A 32 6.290 5.196 3.147 1.00 0.00 O ATOM 479 CG2 THR A 32 4.416 4.297 4.377 1.00 0.00 C ATOM 0 H THR A 32 7.378 3.140 2.343 1.00 0.00 H new ATOM 0 HA THR A 32 4.533 2.427 2.654 1.00 0.00 H new ATOM 0 HB THR A 32 4.367 5.082 2.391 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.132 6.057 3.588 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.260 5.267 4.849 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.458 3.789 4.266 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.077 3.693 4.999 1.00 0.00 H new ATOM 487 N THR A 33 4.021 2.884 0.258 1.00 0.00 N ATOM 488 CA THR A 33 3.768 3.003 -1.173 1.00 0.00 C ATOM 489 C THR A 33 2.292 3.263 -1.452 1.00 0.00 C ATOM 490 O THR A 33 1.419 2.687 -0.804 1.00 0.00 O ATOM 491 CB THR A 33 4.205 1.732 -1.928 1.00 0.00 C ATOM 492 OG1 THR A 33 3.783 1.804 -3.293 1.00 0.00 O ATOM 493 CG2 THR A 33 3.619 0.487 -1.276 1.00 0.00 C ATOM 0 H THR A 33 3.269 2.440 0.784 1.00 0.00 H new ATOM 0 HA THR A 33 4.356 3.849 -1.528 1.00 0.00 H new ATOM 0 HB THR A 33 5.292 1.667 -1.887 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.985 1.249 -3.419 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.941 -0.397 -1.826 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.965 0.419 -0.245 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.531 0.547 -1.290 1.00 0.00 H new ATOM 501 N TRP A 34 2.022 4.134 -2.418 1.00 0.00 N ATOM 502 CA TRP A 34 0.651 4.469 -2.782 1.00 0.00 C ATOM 503 C TRP A 34 0.003 3.334 -3.567 1.00 0.00 C ATOM 504 O TRP A 34 -1.212 3.135 -3.499 1.00 0.00 O ATOM 505 CB TRP A 34 0.621 5.758 -3.605 1.00 0.00 C ATOM 506 CG TRP A 34 1.417 6.871 -2.995 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.693 7.239 -3.317 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.990 7.761 -1.957 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.084 8.303 -2.541 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.058 8.643 -1.699 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.190 7.900 -1.222 1.00 0.00 C ATOM 512 CZ2 TRP A 34 1.978 9.646 -0.736 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.268 8.894 -0.267 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.811 9.758 -0.031 1.00 0.00 C ATOM 0 H TRP A 34 2.734 4.620 -2.963 1.00 0.00 H new ATOM 0 HA TRP A 34 0.084 4.620 -1.863 1.00 0.00 H new ATOM 0 HB2 TRP A 34 1.005 5.552 -4.604 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.413 6.082 -3.722 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.304 6.764 -4.070 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.992 8.766 -2.585 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.027 7.241 -1.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.808 10.312 -0.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.175 9.008 0.308 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.719 10.527 0.722 1.00 0.00 H new ATOM 525 N ASP A 35 0.816 2.594 -4.310 1.00 0.00 N ATOM 526 CA ASP A 35 0.322 1.477 -5.106 1.00 0.00 C ATOM 527 C ASP A 35 0.734 0.144 -4.489 1.00 0.00 C ATOM 528 O ASP A 35 1.419 0.108 -3.468 1.00 0.00 O ATOM 529 CB ASP A 35 0.847 1.574 -6.540 1.00 0.00 C ATOM 530 CG ASP A 35 -0.111 0.971 -7.549 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.321 1.269 -7.469 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.351 0.205 -8.420 1.00 0.00 O ATOM 0 H ASP A 35 1.822 2.747 -4.378 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.767 1.528 -5.121 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.022 2.620 -6.790 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.809 1.065 -6.607 1.00 0.00 H new ATOM 537 N ARG A 36 0.309 -0.948 -5.116 1.00 0.00 N ATOM 538 CA ARG A 36 0.631 -2.283 -4.627 1.00 0.00 C ATOM 539 C ARG A 36 2.135 -2.534 -4.682 1.00 0.00 C ATOM 540 O ARG A 36 2.858 -1.947 -5.487 1.00 0.00 O ATOM 541 CB ARG A 36 -0.104 -3.343 -5.450 1.00 0.00 C ATOM 542 CG ARG A 36 -1.565 -3.010 -5.704 1.00 0.00 C ATOM 543 CD ARG A 36 -2.326 -4.216 -6.235 1.00 0.00 C ATOM 544 NE ARG A 36 -2.306 -4.277 -7.693 1.00 0.00 N ATOM 545 CZ ARG A 36 -1.352 -4.883 -8.390 1.00 0.00 C ATOM 546 NH1 ARG A 36 -0.346 -5.477 -7.766 1.00 0.00 N ATOM 547 NH2 ARG A 36 -1.405 -4.896 -9.716 1.00 0.00 N ATOM 0 H ARG A 36 -0.259 -0.934 -5.963 1.00 0.00 H new ATOM 0 HA ARG A 36 0.306 -2.350 -3.589 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.404 -3.465 -6.407 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.043 -4.300 -4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.027 -2.665 -4.779 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.634 -2.191 -6.420 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.889 -5.128 -5.828 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.358 -4.175 -5.888 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.067 -3.830 -8.205 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.302 -5.470 -6.747 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.385 -5.942 -8.304 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.179 -4.440 -10.200 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.672 -5.362 -10.251 1.00 0.00 H new