USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 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=-0.00706 K(o=-0.0071,f=-0.61) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.067) 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 HE2:sc=-0.00223 K(o=-0.0022,f=-2) 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= 0.756 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 -5.571 -6.773 0.962 1.00 0.00 N ATOM 67 CA LEU A 8 -4.112 -6.786 0.940 1.00 0.00 C ATOM 68 C LEU A 8 -3.571 -8.097 1.500 1.00 0.00 C ATOM 69 O LEU A 8 -4.242 -8.803 2.254 1.00 0.00 O ATOM 70 CB LEU A 8 -3.559 -5.607 1.744 1.00 0.00 C ATOM 71 CG LEU A 8 -3.597 -4.246 1.049 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.212 -3.141 2.020 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.675 -4.239 -0.162 1.00 0.00 C ATOM 0 HA LEU A 8 -3.788 -6.694 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.120 -5.533 2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.526 -5.828 2.011 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.615 -4.063 0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.244 -2.179 1.508 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.912 -3.131 2.856 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.204 -3.320 2.393 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.715 -3.262 -0.644 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.653 -4.444 0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.996 -5.005 -0.868 1.00 0.00 H new ATOM 85 N PRO A 9 -2.326 -8.432 1.127 1.00 0.00 N ATOM 86 CA PRO A 9 -1.666 -9.658 1.584 1.00 0.00 C ATOM 87 C PRO A 9 -1.314 -9.609 3.067 1.00 0.00 C ATOM 88 O PRO A 9 -1.376 -8.562 3.710 1.00 0.00 O ATOM 89 CB PRO A 9 -0.394 -9.714 0.734 1.00 0.00 C ATOM 90 CG PRO A 9 -0.124 -8.295 0.364 1.00 0.00 C ATOM 91 CD PRO A 9 -1.469 -7.639 0.231 1.00 0.00 C ATOM 0 HA PRO A 9 -2.308 -10.532 1.473 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.438 -10.143 1.293 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.536 -10.334 -0.151 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.478 -7.801 1.127 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.434 -8.235 -0.571 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.436 -6.591 0.530 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.829 -7.666 -0.797 1.00 0.00 H new ATOM 99 N PRO A 10 -0.934 -10.768 3.624 1.00 0.00 N ATOM 100 CA PRO A 10 -0.563 -10.883 5.037 1.00 0.00 C ATOM 101 C PRO A 10 0.758 -10.188 5.349 1.00 0.00 C ATOM 102 O PRO A 10 1.821 -10.632 4.917 1.00 0.00 O ATOM 103 CB PRO A 10 -0.435 -12.393 5.249 1.00 0.00 C ATOM 104 CG PRO A 10 -0.119 -12.940 3.900 1.00 0.00 C ATOM 105 CD PRO A 10 -0.837 -12.057 2.917 1.00 0.00 C ATOM 0 HA PRO A 10 -1.295 -10.407 5.690 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.353 -12.627 5.965 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.359 -12.817 5.642 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.956 -12.933 3.718 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.451 -13.974 3.811 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.283 -11.962 1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.821 -12.453 2.666 1.00 0.00 H new ATOM 113 N GLY A 11 0.683 -9.095 6.101 1.00 0.00 N ATOM 114 CA GLY A 11 1.881 -8.355 6.457 1.00 0.00 C ATOM 115 C GLY A 11 1.833 -6.914 5.992 1.00 0.00 C ATOM 116 O GLY A 11 2.641 -6.090 6.418 1.00 0.00 O ATOM 0 H GLY A 11 -0.185 -8.708 6.471 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.011 -8.380 7.539 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.751 -8.846 6.020 1.00 0.00 H new ATOM 120 N TRP A 12 0.885 -6.609 5.113 1.00 0.00 N ATOM 121 CA TRP A 12 0.736 -5.257 4.587 1.00 0.00 C ATOM 122 C TRP A 12 -0.485 -4.570 5.191 1.00 0.00 C ATOM 123 O TRP A 12 -1.518 -5.200 5.407 1.00 0.00 O ATOM 124 CB TRP A 12 0.615 -5.291 3.063 1.00 0.00 C ATOM 125 CG TRP A 12 1.939 -5.241 2.361 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.649 -6.302 1.874 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.712 -4.071 2.071 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.816 -5.861 1.299 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.877 -4.497 1.406 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.531 -2.706 2.306 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.857 -3.606 0.975 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.504 -1.822 1.879 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.654 -2.274 1.219 1.00 0.00 C ATOM 0 H TRP A 12 0.208 -7.280 4.750 1.00 0.00 H new ATOM 0 HA TRP A 12 1.624 -4.687 4.861 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.089 -6.199 2.768 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.006 -4.449 2.735 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.339 -7.335 1.932 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.523 -6.453 0.863 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.647 -2.348 2.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.745 -3.953 0.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.375 -0.765 2.057 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.395 -1.558 0.896 1.00 0.00 H new ATOM 144 N GLU A 13 -0.356 -3.274 5.460 1.00 0.00 N ATOM 145 CA GLU A 13 -1.449 -2.503 6.039 1.00 0.00 C ATOM 146 C GLU A 13 -2.051 -1.552 5.008 1.00 0.00 C ATOM 147 O GLU A 13 -1.435 -1.264 3.982 1.00 0.00 O ATOM 148 CB GLU A 13 -0.958 -1.711 7.252 1.00 0.00 C ATOM 149 CG GLU A 13 -1.998 -1.577 8.352 1.00 0.00 C ATOM 150 CD GLU A 13 -1.937 -2.712 9.355 1.00 0.00 C ATOM 151 OE1 GLU A 13 -2.190 -3.869 8.958 1.00 0.00 O ATOM 152 OE2 GLU A 13 -1.637 -2.444 10.537 1.00 0.00 O ATOM 0 H GLU A 13 0.494 -2.737 5.286 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.222 -3.202 6.359 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.072 -2.198 7.659 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.654 -0.716 6.927 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.852 -0.630 8.872 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.992 -1.545 7.905 1.00 0.00 H new ATOM 159 N GLN A 14 -3.257 -1.071 5.288 1.00 0.00 N ATOM 160 CA GLN A 14 -3.942 -0.154 4.384 1.00 0.00 C ATOM 161 C GLN A 14 -4.272 1.160 5.087 1.00 0.00 C ATOM 162 O GLN A 14 -5.017 1.180 6.066 1.00 0.00 O ATOM 163 CB GLN A 14 -5.224 -0.796 3.850 1.00 0.00 C ATOM 164 CG GLN A 14 -5.806 -0.076 2.642 1.00 0.00 C ATOM 165 CD GLN A 14 -7.296 -0.311 2.484 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.845 -1.267 3.033 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.956 0.561 1.733 1.00 0.00 N ATOM 0 H GLN A 14 -3.780 -1.300 6.133 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.275 0.060 3.549 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.017 -1.832 3.581 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.969 -0.816 4.645 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.619 0.994 2.736 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.292 -0.411 1.741 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.459 1.338 1.298 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.960 0.454 1.591 1.00 0.00 H new ATOM 176 N ARG A 15 -3.711 2.252 4.582 1.00 0.00 N ATOM 177 CA ARG A 15 -3.944 3.570 5.162 1.00 0.00 C ATOM 178 C ARG A 15 -4.072 4.629 4.072 1.00 0.00 C ATOM 179 O ARG A 15 -3.806 4.364 2.900 1.00 0.00 O ATOM 180 CB ARG A 15 -2.806 3.938 6.117 1.00 0.00 C ATOM 181 CG ARG A 15 -2.520 2.874 7.163 1.00 0.00 C ATOM 182 CD ARG A 15 -1.519 3.366 8.197 1.00 0.00 C ATOM 183 NE ARG A 15 -1.095 2.298 9.099 1.00 0.00 N ATOM 184 CZ ARG A 15 -1.818 1.879 10.132 1.00 0.00 C ATOM 185 NH1 ARG A 15 -2.994 2.432 10.391 1.00 0.00 N ATOM 186 NH2 ARG A 15 -1.364 0.901 10.906 1.00 0.00 N ATOM 0 H ARG A 15 -3.091 2.251 3.772 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.880 3.534 5.720 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.901 4.118 5.537 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.053 4.873 6.620 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.448 2.591 7.659 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.133 1.979 6.677 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.647 3.780 7.690 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.964 4.175 8.777 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.195 1.850 8.926 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.347 3.182 9.796 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.546 2.108 11.185 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.460 0.471 10.708 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.919 0.579 11.699 1.00 0.00 H new ATOM 200 N VAL A 16 -4.482 5.831 4.467 1.00 0.00 N ATOM 201 CA VAL A 16 -4.644 6.931 3.524 1.00 0.00 C ATOM 202 C VAL A 16 -4.028 8.215 4.067 1.00 0.00 C ATOM 203 O VAL A 16 -4.000 8.440 5.277 1.00 0.00 O ATOM 204 CB VAL A 16 -6.131 7.182 3.208 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.274 8.231 2.114 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.817 5.886 2.806 1.00 0.00 C ATOM 0 H VAL A 16 -4.708 6.067 5.433 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.128 6.643 2.608 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.617 7.559 4.108 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.331 8.396 1.904 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.820 9.165 2.444 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.774 7.884 1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.866 6.083 2.587 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.331 5.477 1.920 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.746 5.168 3.623 1.00 0.00 H new ATOM 216 N ASP A 17 -3.534 9.055 3.163 1.00 0.00 N ATOM 217 CA ASP A 17 -2.917 10.318 3.550 1.00 0.00 C ATOM 218 C ASP A 17 -3.958 11.431 3.623 1.00 0.00 C ATOM 219 O ASP A 17 -5.146 11.197 3.404 1.00 0.00 O ATOM 220 CB ASP A 17 -1.815 10.697 2.560 1.00 0.00 C ATOM 221 CG ASP A 17 -0.679 11.455 3.220 1.00 0.00 C ATOM 222 OD1 ASP A 17 0.222 10.800 3.784 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.692 12.702 3.170 1.00 0.00 O ATOM 0 H ASP A 17 -3.549 8.884 2.158 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.477 10.191 4.539 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.422 9.793 2.094 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.240 11.307 1.763 1.00 0.00 H new ATOM 228 N GLN A 18 -3.503 12.641 3.931 1.00 0.00 N ATOM 229 CA GLN A 18 -4.396 13.789 4.033 1.00 0.00 C ATOM 230 C GLN A 18 -4.739 14.337 2.652 1.00 0.00 C ATOM 231 O GLN A 18 -5.503 15.294 2.525 1.00 0.00 O ATOM 232 CB GLN A 18 -3.755 14.886 4.886 1.00 0.00 C ATOM 233 CG GLN A 18 -2.401 15.345 4.370 1.00 0.00 C ATOM 234 CD GLN A 18 -1.990 16.693 4.926 1.00 0.00 C ATOM 235 OE1 GLN A 18 -1.886 16.871 6.141 1.00 0.00 O ATOM 236 NE2 GLN A 18 -1.755 17.653 4.040 1.00 0.00 N ATOM 0 H GLN A 18 -2.522 12.852 4.114 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.318 13.459 4.511 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.428 15.742 4.927 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.641 14.521 5.907 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.646 14.603 4.632 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.431 15.399 3.282 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.853 17.462 3.043 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.476 18.582 4.356 1.00 0.00 H new ATOM 245 N HIS A 19 -4.166 13.726 1.619 1.00 0.00 N ATOM 246 CA HIS A 19 -4.412 14.154 0.246 1.00 0.00 C ATOM 247 C HIS A 19 -5.488 13.291 -0.407 1.00 0.00 C ATOM 248 O HIS A 19 -6.160 13.723 -1.343 1.00 0.00 O ATOM 249 CB HIS A 19 -3.121 14.083 -0.569 1.00 0.00 C ATOM 250 CG HIS A 19 -2.142 15.165 -0.235 1.00 0.00 C ATOM 251 ND1 HIS A 19 -2.452 16.508 -0.295 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.851 15.097 0.167 1.00 0.00 C ATOM 253 CE1 HIS A 19 -1.395 17.218 0.053 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.409 16.386 0.339 1.00 0.00 N ATOM 0 H HIS A 19 -3.529 12.934 1.707 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.763 15.186 0.269 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.650 13.114 -0.404 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.367 14.141 -1.629 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.276 14.197 0.323 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.345 18.296 0.097 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.528 16.657 0.639 1.00 0.00 H new ATOM 262 N GLY A 20 -5.646 12.069 0.094 1.00 0.00 N ATOM 263 CA GLY A 20 -6.642 11.166 -0.454 1.00 0.00 C ATOM 264 C GLY A 20 -6.025 10.066 -1.294 1.00 0.00 C ATOM 265 O GLY A 20 -6.723 9.387 -2.048 1.00 0.00 O ATOM 0 H GLY A 20 -5.103 11.689 0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.212 10.720 0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.346 11.733 -1.063 1.00 0.00 H new ATOM 269 N ARG A 21 -4.715 9.889 -1.167 1.00 0.00 N ATOM 270 CA ARG A 21 -4.004 8.865 -1.923 1.00 0.00 C ATOM 271 C ARG A 21 -3.743 7.635 -1.060 1.00 0.00 C ATOM 272 O ARG A 21 -2.881 7.652 -0.182 1.00 0.00 O ATOM 273 CB ARG A 21 -2.682 9.419 -2.456 1.00 0.00 C ATOM 274 CG ARG A 21 -2.852 10.424 -3.583 1.00 0.00 C ATOM 275 CD ARG A 21 -1.610 10.498 -4.456 1.00 0.00 C ATOM 276 NE ARG A 21 -1.469 11.800 -5.101 1.00 0.00 N ATOM 277 CZ ARG A 21 -0.487 12.102 -5.943 1.00 0.00 C ATOM 278 NH1 ARG A 21 0.436 11.198 -6.241 1.00 0.00 N ATOM 279 NH2 ARG A 21 -0.427 13.309 -6.490 1.00 0.00 N ATOM 0 H ARG A 21 -4.123 10.442 -0.547 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.631 8.570 -2.765 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.140 9.892 -1.637 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.067 8.591 -2.809 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.711 10.146 -4.194 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.063 11.408 -3.165 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.728 10.298 -3.848 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.656 9.720 -5.218 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.163 12.518 -4.894 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.393 10.268 -5.823 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.189 11.432 -6.888 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.136 14.007 -6.264 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.328 13.539 -7.136 1.00 0.00 H new ATOM 293 N VAL A 22 -4.494 6.568 -1.316 1.00 0.00 N ATOM 294 CA VAL A 22 -4.342 5.327 -0.563 1.00 0.00 C ATOM 295 C VAL A 22 -2.933 4.764 -0.710 1.00 0.00 C ATOM 296 O VAL A 22 -2.370 4.749 -1.804 1.00 0.00 O ATOM 297 CB VAL A 22 -5.358 4.265 -1.022 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.098 2.941 -0.321 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.780 4.743 -0.765 1.00 0.00 C ATOM 0 H VAL A 22 -5.213 6.538 -2.038 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.526 5.567 0.484 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.238 4.111 -2.094 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.825 2.202 -0.657 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.092 2.595 -0.559 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.190 3.076 0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.485 3.980 -1.095 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.915 4.925 0.301 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.959 5.666 -1.317 1.00 0.00 H new ATOM 309 N TYR A 23 -2.369 4.300 0.399 1.00 0.00 N ATOM 310 CA TYR A 23 -1.024 3.738 0.396 1.00 0.00 C ATOM 311 C TYR A 23 -0.907 2.600 1.405 1.00 0.00 C ATOM 312 O TYR A 23 -1.503 2.647 2.481 1.00 0.00 O ATOM 313 CB TYR A 23 0.007 4.821 0.709 1.00 0.00 C ATOM 314 CG TYR A 23 -0.120 5.394 2.104 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.394 4.716 3.202 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.754 6.610 2.322 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.279 5.233 4.478 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.871 7.135 3.594 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.353 6.443 4.669 1.00 0.00 C ATOM 320 OH TYR A 23 -0.470 6.963 5.936 1.00 0.00 O ATOM 0 H TYR A 23 -2.823 4.302 1.312 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.828 3.339 -0.599 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.007 4.405 0.586 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.094 5.628 -0.017 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.892 3.769 3.056 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.162 7.154 1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.682 4.692 5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.366 8.083 3.746 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.940 7.822 5.895 1.00 0.00 H new ATOM 330 N TYR A 24 -0.132 1.581 1.053 1.00 0.00 N ATOM 331 CA TYR A 24 0.065 0.431 1.928 1.00 0.00 C ATOM 332 C TYR A 24 1.336 0.586 2.755 1.00 0.00 C ATOM 333 O TYR A 24 2.289 1.241 2.333 1.00 0.00 O ATOM 334 CB TYR A 24 0.132 -0.857 1.103 1.00 0.00 C ATOM 335 CG TYR A 24 -0.990 -0.993 0.098 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.254 -0.485 0.367 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.783 -1.628 -1.121 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.282 -0.607 -0.549 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.804 -1.754 -2.041 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.052 -1.243 -1.752 1.00 0.00 C ATOM 341 OH TYR A 24 -4.073 -1.365 -2.666 1.00 0.00 O ATOM 0 H TYR A 24 0.371 1.527 0.167 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.784 0.375 2.610 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.086 -0.892 0.577 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.109 -1.712 1.778 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.437 0.014 1.307 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.193 -2.029 -1.352 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.260 -0.207 -0.325 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.626 -2.251 -2.983 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.746 -1.837 -3.461 1.00 0.00 H new ATOM 351 N VAL A 25 1.342 -0.021 3.937 1.00 0.00 N ATOM 352 CA VAL A 25 2.496 0.047 4.825 1.00 0.00 C ATOM 353 C VAL A 25 2.876 -1.337 5.340 1.00 0.00 C ATOM 354 O VAL A 25 2.057 -2.036 5.936 1.00 0.00 O ATOM 355 CB VAL A 25 2.226 0.971 6.027 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.509 1.227 6.804 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.606 2.279 5.562 1.00 0.00 C ATOM 0 H VAL A 25 0.561 -0.566 4.302 1.00 0.00 H new ATOM 0 HA VAL A 25 3.321 0.454 4.240 1.00 0.00 H new ATOM 0 HB VAL A 25 1.520 0.475 6.693 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.298 1.882 7.649 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.908 0.281 7.169 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.241 1.702 6.151 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.421 2.921 6.424 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.288 2.781 4.875 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.664 2.075 5.053 1.00 0.00 H new ATOM 367 N ASP A 26 4.125 -1.728 5.104 1.00 0.00 N ATOM 368 CA ASP A 26 4.615 -3.029 5.544 1.00 0.00 C ATOM 369 C ASP A 26 5.309 -2.918 6.897 1.00 0.00 C ATOM 370 O ASP A 26 6.223 -2.110 7.074 1.00 0.00 O ATOM 371 CB ASP A 26 5.579 -3.611 4.509 1.00 0.00 C ATOM 372 CG ASP A 26 6.060 -4.999 4.883 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.425 -5.633 5.750 1.00 0.00 O ATOM 374 OD2 ASP A 26 7.075 -5.450 4.309 1.00 0.00 O ATOM 0 H ASP A 26 4.816 -1.162 4.611 1.00 0.00 H new ATOM 0 HA ASP A 26 3.759 -3.696 5.648 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.085 -3.650 3.538 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.438 -2.948 4.403 1.00 0.00 H new ATOM 379 N HIS A 27 4.871 -3.735 7.850 1.00 0.00 N ATOM 380 CA HIS A 27 5.450 -3.727 9.189 1.00 0.00 C ATOM 381 C HIS A 27 6.678 -4.628 9.254 1.00 0.00 C ATOM 382 O HIS A 27 7.320 -4.747 10.299 1.00 0.00 O ATOM 383 CB HIS A 27 4.414 -4.182 10.218 1.00 0.00 C ATOM 384 CG HIS A 27 3.231 -3.268 10.323 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.272 -2.060 10.987 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.973 -3.391 9.843 1.00 0.00 C ATOM 387 CE1 HIS A 27 2.087 -1.479 10.910 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.281 -2.267 10.222 1.00 0.00 N ATOM 0 H HIS A 27 4.118 -4.410 7.720 1.00 0.00 H new ATOM 0 HA HIS A 27 5.757 -2.707 9.420 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.068 -5.182 9.955 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.893 -4.257 11.194 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.088 -1.675 11.463 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.585 -4.219 9.269 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.823 -0.523 11.337 1.00 0.00 H new ATOM 396 N VAL A 28 7.000 -5.264 8.132 1.00 0.00 N ATOM 397 CA VAL A 28 8.153 -6.154 8.061 1.00 0.00 C ATOM 398 C VAL A 28 9.333 -5.473 7.377 1.00 0.00 C ATOM 399 O VAL A 28 10.489 -5.728 7.712 1.00 0.00 O ATOM 400 CB VAL A 28 7.813 -7.452 7.305 1.00 0.00 C ATOM 401 CG1 VAL A 28 9.009 -8.393 7.294 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.600 -8.128 7.925 1.00 0.00 C ATOM 0 H VAL A 28 6.478 -5.179 7.260 1.00 0.00 H new ATOM 0 HA VAL A 28 8.426 -6.401 9.087 1.00 0.00 H new ATOM 0 HB VAL A 28 7.571 -7.197 6.273 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.750 -9.305 6.756 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.850 -7.907 6.800 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.285 -8.643 8.319 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.374 -9.043 7.378 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.811 -8.370 8.967 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.744 -7.455 7.876 1.00 0.00 H new ATOM 412 N GLU A 29 9.032 -4.607 6.414 1.00 0.00 N ATOM 413 CA GLU A 29 10.069 -3.889 5.681 1.00 0.00 C ATOM 414 C GLU A 29 10.048 -2.402 6.025 1.00 0.00 C ATOM 415 O GLU A 29 11.028 -1.689 5.811 1.00 0.00 O ATOM 416 CB GLU A 29 9.883 -4.079 4.176 1.00 0.00 C ATOM 417 CG GLU A 29 10.266 -5.465 3.684 1.00 0.00 C ATOM 418 CD GLU A 29 10.640 -5.481 2.215 1.00 0.00 C ATOM 419 OE1 GLU A 29 10.765 -4.390 1.623 1.00 0.00 O ATOM 420 OE2 GLU A 29 10.810 -6.586 1.659 1.00 0.00 O ATOM 0 H GLU A 29 8.080 -4.386 6.123 1.00 0.00 H new ATOM 0 HA GLU A 29 11.036 -4.298 5.975 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.841 -3.887 3.920 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.482 -3.337 3.648 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.105 -5.836 4.273 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.433 -6.148 3.850 1.00 0.00 H new ATOM 427 N LYS A 30 8.922 -1.941 6.559 1.00 0.00 N ATOM 428 CA LYS A 30 8.771 -0.539 6.933 1.00 0.00 C ATOM 429 C LYS A 30 8.858 0.363 5.706 1.00 0.00 C ATOM 430 O LYS A 30 9.636 1.319 5.682 1.00 0.00 O ATOM 431 CB LYS A 30 9.843 -0.142 7.950 1.00 0.00 C ATOM 432 CG LYS A 30 9.992 -1.132 9.094 1.00 0.00 C ATOM 433 CD LYS A 30 8.764 -1.138 9.988 1.00 0.00 C ATOM 434 CE LYS A 30 8.876 -0.103 11.097 1.00 0.00 C ATOM 435 NZ LYS A 30 7.998 -0.433 12.254 1.00 0.00 N ATOM 0 H LYS A 30 8.101 -2.517 6.743 1.00 0.00 H new ATOM 0 HA LYS A 30 7.787 -0.413 7.385 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.800 -0.045 7.438 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.599 0.839 8.359 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.156 -2.132 8.692 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.872 -0.878 9.685 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.876 -0.936 9.389 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.636 -2.128 10.425 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.911 -0.041 11.433 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.608 0.879 10.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.103 0.296 12.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.007 -0.467 11.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.270 -1.358 12.643 1.00 0.00 H new ATOM 449 N ARG A 31 8.056 0.057 4.692 1.00 0.00 N ATOM 450 CA ARG A 31 8.044 0.842 3.464 1.00 0.00 C ATOM 451 C ARG A 31 6.640 1.363 3.166 1.00 0.00 C ATOM 452 O ARG A 31 5.644 0.712 3.483 1.00 0.00 O ATOM 453 CB ARG A 31 8.547 -0.001 2.290 1.00 0.00 C ATOM 454 CG ARG A 31 7.953 -1.400 2.247 1.00 0.00 C ATOM 455 CD ARG A 31 8.411 -2.161 1.014 1.00 0.00 C ATOM 456 NE ARG A 31 8.092 -3.584 1.097 1.00 0.00 N ATOM 457 CZ ARG A 31 8.295 -4.444 0.105 1.00 0.00 C ATOM 458 NH1 ARG A 31 8.815 -4.026 -1.041 1.00 0.00 N ATOM 459 NH2 ARG A 31 7.976 -5.722 0.258 1.00 0.00 N ATOM 0 H ARG A 31 7.406 -0.729 4.697 1.00 0.00 H new ATOM 0 HA ARG A 31 8.708 1.695 3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.313 0.513 1.358 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.633 -0.078 2.348 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.244 -1.948 3.143 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.865 -1.335 2.253 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.938 -1.735 0.129 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.487 -2.038 0.891 1.00 0.00 H new ATOM 0 HE ARG A 31 7.691 -3.937 1.966 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.060 -3.043 -1.162 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.970 -4.687 -1.802 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.574 -6.046 1.138 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.132 -6.381 -0.504 1.00 0.00 H new ATOM 473 N THR A 32 6.570 2.541 2.554 1.00 0.00 N ATOM 474 CA THR A 32 5.291 3.150 2.215 1.00 0.00 C ATOM 475 C THR A 32 5.155 3.343 0.708 1.00 0.00 C ATOM 476 O THR A 32 6.053 3.879 0.056 1.00 0.00 O ATOM 477 CB THR A 32 5.114 4.513 2.911 1.00 0.00 C ATOM 478 OG1 THR A 32 6.366 5.207 2.953 1.00 0.00 O ATOM 479 CG2 THR A 32 4.583 4.332 4.326 1.00 0.00 C ATOM 0 H THR A 32 7.385 3.092 2.283 1.00 0.00 H new ATOM 0 HA THR A 32 4.516 2.468 2.564 1.00 0.00 H new ATOM 0 HB THR A 32 4.393 5.098 2.340 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.245 6.073 3.395 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.466 5.307 4.798 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.617 3.828 4.291 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.285 3.731 4.904 1.00 0.00 H new ATOM 487 N THR A 33 4.028 2.901 0.159 1.00 0.00 N ATOM 488 CA THR A 33 3.775 3.024 -1.271 1.00 0.00 C ATOM 489 C THR A 33 2.300 3.285 -1.548 1.00 0.00 C ATOM 490 O THR A 33 1.425 2.701 -0.908 1.00 0.00 O ATOM 491 CB THR A 33 4.213 1.756 -2.030 1.00 0.00 C ATOM 492 OG1 THR A 33 3.770 1.821 -3.390 1.00 0.00 O ATOM 493 CG2 THR A 33 3.649 0.508 -1.367 1.00 0.00 C ATOM 0 H THR A 33 3.276 2.454 0.683 1.00 0.00 H new ATOM 0 HA THR A 33 4.363 3.871 -1.624 1.00 0.00 H new ATOM 0 HB THR A 33 5.301 1.702 -2.006 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.977 1.256 -3.503 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.971 -0.375 -1.920 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.011 0.446 -0.341 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.560 0.558 -1.365 1.00 0.00 H new ATOM 501 N TRP A 34 2.030 4.163 -2.507 1.00 0.00 N ATOM 502 CA TRP A 34 0.658 4.501 -2.869 1.00 0.00 C ATOM 503 C TRP A 34 0.012 3.373 -3.666 1.00 0.00 C ATOM 504 O TRP A 34 -1.210 3.223 -3.667 1.00 0.00 O ATOM 505 CB TRP A 34 0.627 5.797 -3.680 1.00 0.00 C ATOM 506 CG TRP A 34 1.435 6.901 -3.068 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.705 7.272 -3.407 1.00 0.00 C ATOM 508 CD2 TRP A 34 1.029 7.775 -2.010 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.113 8.324 -2.623 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.103 8.652 -1.757 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.138 7.904 -1.251 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.042 9.641 -0.779 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.197 8.887 -0.280 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.888 9.745 -0.052 1.00 0.00 C ATOM 0 H TRP A 34 2.742 4.654 -3.048 1.00 0.00 H new ATOM 0 HA TRP A 34 0.090 4.643 -1.949 1.00 0.00 H new ATOM 0 HB2 TRP A 34 1.000 5.597 -4.685 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.406 6.128 -3.784 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.301 6.807 -4.178 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.021 8.786 -2.677 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.979 7.247 -1.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.877 10.303 -0.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.094 8.995 0.312 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.811 10.503 0.713 1.00 0.00 H new ATOM 525 N ASP A 35 0.839 2.583 -4.341 1.00 0.00 N ATOM 526 CA ASP A 35 0.348 1.467 -5.141 1.00 0.00 C ATOM 527 C ASP A 35 0.752 0.134 -4.520 1.00 0.00 C ATOM 528 O ASP A 35 1.433 0.096 -3.494 1.00 0.00 O ATOM 529 CB ASP A 35 0.882 1.562 -6.571 1.00 0.00 C ATOM 530 CG ASP A 35 -0.071 0.962 -7.586 1.00 0.00 C ATOM 531 OD1 ASP A 35 -0.942 1.702 -8.089 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.054 -0.246 -7.876 1.00 0.00 O ATOM 0 H ASP A 35 1.853 2.695 -4.350 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.740 1.520 -5.165 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.062 2.608 -6.820 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.842 1.050 -6.632 1.00 0.00 H new ATOM 537 N ARG A 36 0.330 -0.959 -5.147 1.00 0.00 N ATOM 538 CA ARG A 36 0.646 -2.293 -4.655 1.00 0.00 C ATOM 539 C ARG A 36 2.152 -2.534 -4.669 1.00 0.00 C ATOM 540 O ARG A 36 2.894 -1.939 -5.451 1.00 0.00 O ATOM 541 CB ARG A 36 -0.058 -3.354 -5.504 1.00 0.00 C ATOM 542 CG ARG A 36 -1.519 -3.039 -5.783 1.00 0.00 C ATOM 543 CD ARG A 36 -2.330 -4.307 -5.998 1.00 0.00 C ATOM 544 NE ARG A 36 -3.768 -4.049 -5.967 1.00 0.00 N ATOM 545 CZ ARG A 36 -4.682 -5.002 -5.829 1.00 0.00 C ATOM 546 NH1 ARG A 36 -4.312 -6.269 -5.707 1.00 0.00 N ATOM 547 NH2 ARG A 36 -5.972 -4.689 -5.809 1.00 0.00 N ATOM 0 H ARG A 36 -0.232 -0.946 -5.998 1.00 0.00 H new ATOM 0 HA ARG A 36 0.292 -2.367 -3.627 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.470 -3.458 -6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.007 -4.316 -4.996 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.937 -2.475 -4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.593 -2.404 -6.666 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.062 -4.751 -6.957 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.076 -5.035 -5.228 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.087 -3.084 -6.056 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.322 -6.515 -5.719 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.017 -6.998 -5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.262 -3.715 -5.900 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.673 -5.422 -5.703 1.00 0.00 H new