USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 153 hydrogens (5 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 Set 1.1: A 41 ASN :FLIP amide:sc= -6.91! C(o=-8.7!,f=-8!) USER MOD Set 1.2: A 45 HIS :FLIP no HD1:sc= -1.08 F(o=-10!,f=-8) USER MOD Single : A 40 HIS : no HD1:sc= -0.651 K(o=-0.65,f=-1.5!) USER MOD Single : A 44 GLN : amide:sc= -0.144 K(o=-0.14,f=-2.1!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.422 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 13.834 5.065 11.260 1.00 0.00 C HETATM 2 O ACE A 33 13.946 6.275 11.296 1.00 0.00 O HETATM 3 CH3 ACE A 33 15.024 4.149 11.555 1.00 0.00 C HETATM 0 H1 ACE A 33 14.791 3.514 12.410 1.00 0.00 H new HETATM 0 H2 ACE A 33 15.228 3.525 10.685 1.00 0.00 H new HETATM 0 H3 ACE A 33 15.902 4.754 11.781 1.00 0.00 H new ATOM 7 N PHE A 34 12.692 4.500 10.969 1.00 0.00 N ATOM 8 CA PHE A 34 11.494 5.342 10.673 1.00 0.00 C ATOM 9 C PHE A 34 10.357 5.004 11.637 1.00 0.00 C ATOM 10 O PHE A 34 9.714 3.980 11.528 1.00 0.00 O ATOM 11 CB PHE A 34 11.122 5.016 9.220 1.00 0.00 C ATOM 12 CG PHE A 34 10.404 3.690 9.143 1.00 0.00 C ATOM 13 CD1 PHE A 34 11.134 2.495 9.134 1.00 0.00 C ATOM 14 CD2 PHE A 34 9.003 3.656 9.082 1.00 0.00 C ATOM 15 CE1 PHE A 34 10.466 1.267 9.065 1.00 0.00 C ATOM 16 CE2 PHE A 34 8.336 2.427 9.012 1.00 0.00 C ATOM 17 CZ PHE A 34 9.067 1.232 9.003 1.00 0.00 C ATOM 0 H PHE A 34 12.536 3.493 10.923 1.00 0.00 H new ATOM 0 HA PHE A 34 11.691 6.407 10.799 1.00 0.00 H new ATOM 0 HB2 PHE A 34 10.487 5.804 8.815 1.00 0.00 H new ATOM 0 HB3 PHE A 34 12.022 4.985 8.606 1.00 0.00 H new ATOM 0 HD1 PHE A 34 12.213 2.521 9.180 1.00 0.00 H new ATOM 0 HD2 PHE A 34 8.439 4.577 9.089 1.00 0.00 H new ATOM 0 HE1 PHE A 34 11.030 0.346 9.060 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.257 2.400 8.965 1.00 0.00 H new ATOM 0 HZ PHE A 34 8.552 0.284 8.948 1.00 0.00 H new ATOM 27 N PRO A 35 10.145 5.896 12.559 1.00 0.00 N ATOM 28 CA PRO A 35 9.054 5.659 13.531 1.00 0.00 C ATOM 29 C PRO A 35 7.712 5.729 12.809 1.00 0.00 C ATOM 30 O PRO A 35 6.818 4.949 13.065 1.00 0.00 O ATOM 31 CB PRO A 35 9.188 6.801 14.533 1.00 0.00 C ATOM 32 CG PRO A 35 9.882 7.886 13.780 1.00 0.00 C ATOM 33 CD PRO A 35 10.772 7.209 12.771 1.00 0.00 C ATOM 0 HA PRO A 35 9.110 4.684 14.014 1.00 0.00 H new ATOM 0 HB2 PRO A 35 8.213 7.129 14.892 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.763 6.495 15.407 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.161 8.537 13.285 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.467 8.512 14.454 1.00 0.00 H new ATOM 0 HD2 PRO A 35 10.827 7.778 11.843 1.00 0.00 H new ATOM 0 HD3 PRO A 35 11.791 7.108 13.144 1.00 0.00 H new ATOM 41 N ARG A 36 7.578 6.658 11.899 1.00 0.00 N ATOM 42 CA ARG A 36 6.293 6.794 11.148 1.00 0.00 C ATOM 43 C ARG A 36 6.495 7.626 9.876 1.00 0.00 C ATOM 44 O ARG A 36 6.266 8.819 9.869 1.00 0.00 O ATOM 45 CB ARG A 36 5.350 7.543 12.092 1.00 0.00 C ATOM 46 CG ARG A 36 4.974 6.658 13.282 1.00 0.00 C ATOM 47 CD ARG A 36 3.821 7.307 14.047 1.00 0.00 C ATOM 48 NE ARG A 36 3.763 6.571 15.340 1.00 0.00 N ATOM 49 CZ ARG A 36 2.656 5.989 15.710 1.00 0.00 C ATOM 50 NH1 ARG A 36 1.505 6.492 15.355 1.00 0.00 N ATOM 51 NH2 ARG A 36 2.698 4.904 16.434 1.00 0.00 N ATOM 0 H ARG A 36 8.302 7.329 11.643 1.00 0.00 H new ATOM 0 HA ARG A 36 5.905 5.821 10.848 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.829 8.456 12.446 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.450 7.843 11.555 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.684 5.666 12.935 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.834 6.527 13.939 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.999 8.371 14.205 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.883 7.219 13.499 1.00 0.00 H new ATOM 0 HE ARG A 36 4.589 6.522 15.936 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.472 7.340 14.789 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.639 6.037 15.644 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.597 4.510 16.711 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.832 4.450 16.723 1.00 0.00 H new ATOM 65 N ILE A 37 6.910 7.019 8.800 1.00 0.00 N ATOM 66 CA ILE A 37 7.102 7.807 7.548 1.00 0.00 C ATOM 67 C ILE A 37 6.105 7.357 6.475 1.00 0.00 C ATOM 68 O ILE A 37 5.497 6.310 6.577 1.00 0.00 O ATOM 69 CB ILE A 37 8.542 7.527 7.121 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.681 6.060 6.710 1.00 0.00 C ATOM 71 CG2 ILE A 37 9.483 7.822 8.291 1.00 0.00 C ATOM 72 CD1 ILE A 37 9.402 5.981 5.364 1.00 0.00 C ATOM 0 H ILE A 37 7.123 6.024 8.731 1.00 0.00 H new ATOM 0 HA ILE A 37 6.929 8.873 7.697 1.00 0.00 H new ATOM 0 HB ILE A 37 8.800 8.163 6.275 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.238 5.509 7.467 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.698 5.596 6.637 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.512 7.623 7.990 1.00 0.00 H new ATOM 0 HG22 ILE A 37 9.386 8.868 8.581 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.223 7.185 9.137 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.504 4.937 5.066 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.826 6.519 4.611 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.391 6.431 5.454 1.00 0.00 H new ATOM 84 N TRP A 38 5.921 8.152 5.451 1.00 0.00 N ATOM 85 CA TRP A 38 4.951 7.787 4.372 1.00 0.00 C ATOM 86 C TRP A 38 5.026 6.289 4.054 1.00 0.00 C ATOM 87 O TRP A 38 4.018 5.626 3.926 1.00 0.00 O ATOM 88 CB TRP A 38 5.372 8.615 3.159 1.00 0.00 C ATOM 89 CG TRP A 38 6.747 8.213 2.736 1.00 0.00 C ATOM 90 CD1 TRP A 38 7.893 8.684 3.278 1.00 0.00 C ATOM 91 CD2 TRP A 38 7.140 7.269 1.699 1.00 0.00 C ATOM 92 NE1 TRP A 38 8.966 8.087 2.640 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.552 7.207 1.660 1.00 0.00 C ATOM 94 CE3 TRP A 38 6.414 6.467 0.800 1.00 0.00 C ATOM 95 CZ2 TRP A 38 9.222 6.379 0.758 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.086 5.633 -0.110 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.487 5.589 -0.129 1.00 0.00 C ATOM 0 H TRP A 38 6.402 9.041 5.315 1.00 0.00 H new ATOM 0 HA TRP A 38 3.922 7.989 4.668 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.669 8.464 2.340 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.351 9.677 3.405 1.00 0.00 H new ATOM 0 HD1 TRP A 38 7.960 9.407 4.077 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.943 8.274 2.866 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.334 6.492 0.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.302 6.349 0.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.520 5.023 -0.798 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.998 4.945 -0.829 1.00 0.00 H new ATOM 108 N LEU A 39 6.204 5.749 3.922 1.00 0.00 N ATOM 109 CA LEU A 39 6.326 4.295 3.610 1.00 0.00 C ATOM 110 C LEU A 39 5.545 3.471 4.637 1.00 0.00 C ATOM 111 O LEU A 39 4.854 2.530 4.299 1.00 0.00 O ATOM 112 CB LEU A 39 7.819 3.993 3.708 1.00 0.00 C ATOM 113 CG LEU A 39 8.107 2.633 3.069 1.00 0.00 C ATOM 114 CD1 LEU A 39 9.536 2.618 2.522 1.00 0.00 C ATOM 115 CD2 LEU A 39 7.953 1.532 4.120 1.00 0.00 C ATOM 0 H LEU A 39 7.088 6.249 4.016 1.00 0.00 H new ATOM 0 HA LEU A 39 5.924 4.047 2.628 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.392 4.772 3.205 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.133 3.990 4.752 1.00 0.00 H new ATOM 0 HG LEU A 39 7.404 2.459 2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.741 1.649 2.067 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.647 3.402 1.773 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.239 2.792 3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.158 0.563 3.665 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.656 1.706 4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.935 1.541 4.510 1.00 0.00 H new ATOM 127 N HIS A 40 5.650 3.820 5.888 1.00 0.00 N ATOM 128 CA HIS A 40 4.915 3.061 6.940 1.00 0.00 C ATOM 129 C HIS A 40 3.411 3.120 6.674 1.00 0.00 C ATOM 130 O HIS A 40 2.700 2.145 6.821 1.00 0.00 O ATOM 131 CB HIS A 40 5.251 3.775 8.248 1.00 0.00 C ATOM 132 CG HIS A 40 4.763 2.944 9.400 1.00 0.00 C ATOM 133 ND1 HIS A 40 5.204 1.648 9.609 1.00 0.00 N ATOM 134 CD2 HIS A 40 3.870 3.206 10.408 1.00 0.00 C ATOM 135 CE1 HIS A 40 4.581 1.181 10.705 1.00 0.00 C ATOM 136 NE2 HIS A 40 3.755 2.091 11.232 1.00 0.00 N ATOM 0 H HIS A 40 6.213 4.599 6.229 1.00 0.00 H new ATOM 0 HA HIS A 40 5.196 2.008 6.964 1.00 0.00 H new ATOM 0 HB2 HIS A 40 6.327 3.931 8.326 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.784 4.760 8.270 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.337 4.136 10.541 1.00 0.00 H new ATOM 0 HE1 HIS A 40 4.730 0.191 11.111 1.00 0.00 H new ATOM 0 HE2 HIS A 40 3.167 1.990 12.060 1.00 0.00 H new ATOM 144 N ASN A 41 2.923 4.261 6.282 1.00 0.00 N ATOM 145 CA ASN A 41 1.465 4.397 6.001 1.00 0.00 C ATOM 146 C ASN A 41 1.208 4.303 4.495 1.00 0.00 C ATOM 147 O ASN A 41 0.100 4.485 4.032 1.00 0.00 O ATOM 148 CB ASN A 41 1.080 5.783 6.530 1.00 0.00 C ATOM 149 CG ASN A 41 2.093 6.827 6.044 1.00 0.00 C ATOM 150 OD1 ASN A 41 3.138 7.098 6.783 1.00 0.00 O flip ATOM 151 ND2 ASN A 41 1.932 7.398 4.984 1.00 0.00 N flip ATOM 0 H ASN A 41 3.471 5.110 6.143 1.00 0.00 H new ATOM 0 HA ASN A 41 0.879 3.609 6.473 1.00 0.00 H new ATOM 0 HB2 ASN A 41 0.079 6.047 6.188 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.051 5.771 7.620 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.117 7.186 4.409 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.612 8.090 4.669 1.00 0.00 H new ATOM 158 N LEU A 42 2.227 4.016 3.730 1.00 0.00 N ATOM 159 CA LEU A 42 2.051 3.908 2.253 1.00 0.00 C ATOM 160 C LEU A 42 1.019 2.829 1.922 1.00 0.00 C ATOM 161 O LEU A 42 0.238 2.964 1.002 1.00 0.00 O ATOM 162 CB LEU A 42 3.430 3.515 1.727 1.00 0.00 C ATOM 163 CG LEU A 42 3.403 3.468 0.198 1.00 0.00 C ATOM 164 CD1 LEU A 42 3.376 4.894 -0.359 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.654 2.746 -0.310 1.00 0.00 C ATOM 0 H LEU A 42 3.176 3.851 4.065 1.00 0.00 H new ATOM 0 HA LEU A 42 1.691 4.835 1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.177 4.233 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.719 2.542 2.126 1.00 0.00 H new ATOM 0 HG LEU A 42 2.513 2.933 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.357 4.859 -1.448 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.486 5.409 0.003 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.266 5.430 -0.029 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.637 2.711 -1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.543 3.282 0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.674 1.730 0.085 1.00 0.00 H new ATOM 177 N GLY A 43 1.014 1.761 2.668 1.00 0.00 N ATOM 178 CA GLY A 43 0.034 0.670 2.403 1.00 0.00 C ATOM 179 C GLY A 43 -1.387 1.236 2.458 1.00 0.00 C ATOM 180 O GLY A 43 -2.250 0.848 1.695 1.00 0.00 O ATOM 0 H GLY A 43 1.646 1.595 3.451 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.223 0.227 1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.149 -0.124 3.141 1.00 0.00 H new ATOM 184 N GLN A 44 -1.638 2.152 3.353 1.00 0.00 N ATOM 185 CA GLN A 44 -3.005 2.741 3.454 1.00 0.00 C ATOM 186 C GLN A 44 -3.428 3.328 2.105 1.00 0.00 C ATOM 187 O GLN A 44 -4.554 3.170 1.676 1.00 0.00 O ATOM 188 CB GLN A 44 -2.885 3.842 4.508 1.00 0.00 C ATOM 189 CG GLN A 44 -2.542 3.216 5.861 1.00 0.00 C ATOM 190 CD GLN A 44 -2.405 4.319 6.912 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.265 5.478 6.577 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.437 4.006 8.178 1.00 0.00 N ATOM 0 H GLN A 44 -0.957 2.518 4.018 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.756 2.000 3.725 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.113 4.555 4.219 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.821 4.397 4.578 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.320 2.512 6.156 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.613 2.651 5.788 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.555 3.033 8.460 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.344 4.734 8.886 1.00 0.00 H new ATOM 201 N HIS A 45 -2.534 3.996 1.429 1.00 0.00 N ATOM 202 CA HIS A 45 -2.892 4.585 0.106 1.00 0.00 C ATOM 203 C HIS A 45 -3.498 3.509 -0.798 1.00 0.00 C ATOM 204 O HIS A 45 -4.415 3.762 -1.554 1.00 0.00 O ATOM 205 CB HIS A 45 -1.571 5.096 -0.473 1.00 0.00 C ATOM 206 CG HIS A 45 -1.034 6.195 0.401 1.00 0.00 C ATOM 207 ND1 HIS A 45 -0.335 6.166 1.581 1.00 0.00 N flip ATOM 208 CD2 HIS A 45 -1.200 7.536 0.093 1.00 0.00 C flip ATOM 209 CE1 HIS A 45 -0.070 7.465 2.001 1.00 0.00 C flip ATOM 210 NE2 HIS A 45 -0.612 8.252 1.069 1.00 0.00 N flip ATOM 0 H HIS A 45 -1.574 4.160 1.733 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.630 5.382 0.192 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.850 4.281 -0.536 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.724 5.465 -1.487 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.709 7.934 -0.773 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.461 7.771 2.890 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.584 9.271 1.094 1.00 0.00 H new ATOM 218 N ILE A 46 -2.995 2.305 -0.723 1.00 0.00 N ATOM 219 CA ILE A 46 -3.549 1.212 -1.573 1.00 0.00 C ATOM 220 C ILE A 46 -5.039 1.020 -1.272 1.00 0.00 C ATOM 221 O ILE A 46 -5.835 0.784 -2.159 1.00 0.00 O ATOM 222 CB ILE A 46 -2.753 -0.033 -1.179 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.269 0.196 -1.470 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.249 -1.235 -1.985 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.468 -1.031 -1.032 1.00 0.00 C ATOM 0 H ILE A 46 -2.226 2.032 -0.111 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.465 1.427 -2.638 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.890 -0.227 -0.115 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.120 0.380 -2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.916 1.082 -0.941 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.681 -2.121 -1.703 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.306 -1.401 -1.778 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.114 -1.040 -3.049 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.590 -0.868 -1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.607 -1.194 0.037 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.815 -1.907 -1.581 1.00 0.00 H new ATOM 237 N TYR A 47 -5.420 1.126 -0.028 1.00 0.00 N ATOM 238 CA TYR A 47 -6.858 0.958 0.330 1.00 0.00 C ATOM 239 C TYR A 47 -7.710 1.982 -0.426 1.00 0.00 C ATOM 240 O TYR A 47 -8.827 1.708 -0.816 1.00 0.00 O ATOM 241 CB TYR A 47 -6.917 1.208 1.837 1.00 0.00 C ATOM 242 CG TYR A 47 -8.338 1.059 2.327 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.814 -0.198 2.721 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.179 2.177 2.390 1.00 0.00 C ATOM 245 CE1 TYR A 47 -10.129 -0.336 3.180 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.495 2.039 2.849 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.970 0.782 3.243 1.00 0.00 C ATOM 248 OH TYR A 47 -12.267 0.645 3.694 1.00 0.00 O ATOM 0 H TYR A 47 -4.798 1.322 0.756 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.243 -0.027 0.067 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.268 0.504 2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.548 2.208 2.063 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.166 -1.061 2.671 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.813 3.146 2.085 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.495 -1.305 3.486 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.143 2.902 2.899 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.714 1.517 3.676 1.00 0.00 H new ATOM 258 N GLU A 48 -7.188 3.161 -0.636 1.00 0.00 N ATOM 259 CA GLU A 48 -7.967 4.199 -1.369 1.00 0.00 C ATOM 260 C GLU A 48 -8.270 3.729 -2.792 1.00 0.00 C ATOM 261 O GLU A 48 -7.500 3.008 -3.395 1.00 0.00 O ATOM 262 CB GLU A 48 -7.068 5.434 -1.386 1.00 0.00 C ATOM 263 CG GLU A 48 -6.996 6.024 0.023 1.00 0.00 C ATOM 264 CD GLU A 48 -8.411 6.225 0.568 1.00 0.00 C ATOM 265 OE1 GLU A 48 -9.314 6.397 -0.234 1.00 0.00 O ATOM 266 OE2 GLU A 48 -8.567 6.203 1.778 1.00 0.00 O ATOM 0 H GLU A 48 -6.258 3.449 -0.332 1.00 0.00 H new ATOM 0 HA GLU A 48 -8.927 4.404 -0.896 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.070 5.167 -1.733 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.460 6.174 -2.083 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.434 5.359 0.678 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.465 6.975 0.003 1.00 0.00 H new ATOM 273 N THR A 49 -9.392 4.127 -3.330 1.00 0.00 N ATOM 274 CA THR A 49 -9.766 3.704 -4.714 1.00 0.00 C ATOM 275 C THR A 49 -10.150 2.222 -4.730 1.00 0.00 C ATOM 276 O THR A 49 -11.214 1.853 -5.186 1.00 0.00 O ATOM 277 CB THR A 49 -8.519 3.939 -5.571 1.00 0.00 C ATOM 278 OG1 THR A 49 -7.883 5.141 -5.161 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.928 4.047 -7.042 1.00 0.00 C ATOM 0 H THR A 49 -10.071 4.731 -2.868 1.00 0.00 H new ATOM 0 HA THR A 49 -10.623 4.264 -5.089 1.00 0.00 H new ATOM 0 HB THR A 49 -7.827 3.106 -5.448 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.084 5.291 -5.708 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.042 4.214 -7.655 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.415 3.123 -7.353 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.619 4.881 -7.167 1.00 0.00 H new ATOM 287 N TYR A 50 -9.291 1.371 -4.241 1.00 0.00 N ATOM 288 CA TYR A 50 -9.605 -0.087 -4.233 1.00 0.00 C ATOM 289 C TYR A 50 -10.669 -0.402 -3.178 1.00 0.00 C ATOM 290 O TYR A 50 -11.401 -1.364 -3.291 1.00 0.00 O ATOM 291 CB TYR A 50 -8.286 -0.780 -3.880 1.00 0.00 C ATOM 292 CG TYR A 50 -7.251 -0.518 -4.954 1.00 0.00 C ATOM 293 CD1 TYR A 50 -7.627 0.024 -6.191 1.00 0.00 C ATOM 294 CD2 TYR A 50 -5.907 -0.828 -4.709 1.00 0.00 C ATOM 295 CE1 TYR A 50 -6.660 0.255 -7.178 1.00 0.00 C ATOM 296 CE2 TYR A 50 -4.942 -0.595 -5.695 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.318 -0.055 -6.930 1.00 0.00 C ATOM 298 OH TYR A 50 -4.366 0.172 -7.903 1.00 0.00 O ATOM 0 H TYR A 50 -8.384 1.622 -3.846 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.000 -0.422 -5.192 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.922 -0.417 -2.919 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.448 -1.853 -3.775 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.662 0.264 -6.383 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.615 -1.248 -3.758 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.950 0.673 -8.131 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.906 -0.832 -5.503 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.485 -0.097 -7.568 1.00 0.00 H new ATOM 308 N GLY A 51 -10.760 0.399 -2.153 1.00 0.00 N ATOM 309 CA GLY A 51 -11.777 0.138 -1.095 1.00 0.00 C ATOM 310 C GLY A 51 -13.059 0.908 -1.415 1.00 0.00 C ATOM 311 O GLY A 51 -13.160 2.089 -1.147 1.00 0.00 O ATOM 0 H GLY A 51 -10.176 1.221 -2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.988 -0.930 -1.034 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.391 0.443 -0.122 1.00 0.00 H new HETATM 315 N NH2 A 52 -14.054 0.284 -1.983 1.00 0.00 N TER 318 NH2 A 52