USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 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 Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= -0.062 K(o=-0.062,f=-2.3!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 45 HIS : no HD1:sc= -0.577 K(o=-0.58,f=-3) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 18.259 -3.622 6.835 1.00 0.00 C HETATM 2 O ACE A 33 19.289 -3.218 6.333 1.00 0.00 O HETATM 3 CH3 ACE A 33 17.802 -3.133 8.210 1.00 0.00 C HETATM 0 H1 ACE A 33 16.828 -2.651 8.120 1.00 0.00 H new HETATM 0 H2 ACE A 33 17.726 -3.981 8.891 1.00 0.00 H new HETATM 0 H3 ACE A 33 18.526 -2.418 8.601 1.00 0.00 H new ATOM 7 N PHE A 34 17.499 -4.489 6.222 1.00 0.00 N ATOM 8 CA PHE A 34 17.890 -5.005 4.878 1.00 0.00 C ATOM 9 C PHE A 34 16.758 -4.765 3.874 1.00 0.00 C ATOM 10 O PHE A 34 15.608 -4.671 4.249 1.00 0.00 O ATOM 11 CB PHE A 34 18.118 -6.505 5.080 1.00 0.00 C ATOM 12 CG PHE A 34 18.937 -6.729 6.329 1.00 0.00 C ATOM 13 CD1 PHE A 34 20.315 -6.485 6.319 1.00 0.00 C ATOM 14 CD2 PHE A 34 18.315 -7.182 7.499 1.00 0.00 C ATOM 15 CE1 PHE A 34 21.072 -6.694 7.478 1.00 0.00 C ATOM 16 CE2 PHE A 34 19.071 -7.392 8.658 1.00 0.00 C ATOM 17 CZ PHE A 34 20.450 -7.147 8.647 1.00 0.00 C ATOM 0 H PHE A 34 16.625 -4.862 6.593 1.00 0.00 H new ATOM 0 HA PHE A 34 18.777 -4.508 4.485 1.00 0.00 H new ATOM 0 HB2 PHE A 34 17.161 -7.021 5.163 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.632 -6.925 4.215 1.00 0.00 H new ATOM 0 HD1 PHE A 34 20.795 -6.135 5.417 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.251 -7.369 7.507 1.00 0.00 H new ATOM 0 HE1 PHE A 34 22.135 -6.506 7.470 1.00 0.00 H new ATOM 0 HE2 PHE A 34 18.591 -7.743 9.560 1.00 0.00 H new ATOM 0 HZ PHE A 34 21.034 -7.308 9.541 1.00 0.00 H new ATOM 27 N PRO A 35 17.127 -4.671 2.625 1.00 0.00 N ATOM 28 CA PRO A 35 16.092 -4.435 1.583 1.00 0.00 C ATOM 29 C PRO A 35 14.959 -5.459 1.712 1.00 0.00 C ATOM 30 O PRO A 35 13.866 -5.253 1.222 1.00 0.00 O ATOM 31 CB PRO A 35 16.842 -4.621 0.268 1.00 0.00 C ATOM 32 CG PRO A 35 17.989 -5.512 0.609 1.00 0.00 C ATOM 33 CD PRO A 35 18.363 -5.206 2.035 1.00 0.00 C ATOM 0 HA PRO A 35 15.628 -3.452 1.663 1.00 0.00 H new ATOM 0 HB2 PRO A 35 16.203 -5.071 -0.492 1.00 0.00 H new ATOM 0 HB3 PRO A 35 17.187 -3.666 -0.130 1.00 0.00 H new ATOM 0 HG2 PRO A 35 17.712 -6.560 0.498 1.00 0.00 H new ATOM 0 HG3 PRO A 35 18.831 -5.332 -0.059 1.00 0.00 H new ATOM 0 HD2 PRO A 35 18.700 -6.100 2.559 1.00 0.00 H new ATOM 0 HD3 PRO A 35 19.175 -4.481 2.087 1.00 0.00 H new ATOM 41 N ARG A 36 15.212 -6.560 2.367 1.00 0.00 N ATOM 42 CA ARG A 36 14.149 -7.594 2.524 1.00 0.00 C ATOM 43 C ARG A 36 12.905 -6.983 3.172 1.00 0.00 C ATOM 44 O ARG A 36 11.789 -7.368 2.882 1.00 0.00 O ATOM 45 CB ARG A 36 14.760 -8.658 3.436 1.00 0.00 C ATOM 46 CG ARG A 36 15.952 -9.313 2.734 1.00 0.00 C ATOM 47 CD ARG A 36 16.488 -10.455 3.600 1.00 0.00 C ATOM 48 NE ARG A 36 17.762 -10.866 2.943 1.00 0.00 N ATOM 49 CZ ARG A 36 18.573 -11.689 3.549 1.00 0.00 C ATOM 50 NH1 ARG A 36 18.308 -12.968 3.574 1.00 0.00 N ATOM 51 NH2 ARG A 36 19.650 -11.235 4.129 1.00 0.00 N ATOM 0 H ARG A 36 16.107 -6.788 2.799 1.00 0.00 H new ATOM 0 HA ARG A 36 13.836 -8.009 1.566 1.00 0.00 H new ATOM 0 HB2 ARG A 36 15.081 -8.206 4.374 1.00 0.00 H new ATOM 0 HB3 ARG A 36 14.012 -9.411 3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 36 15.649 -9.693 1.758 1.00 0.00 H new ATOM 0 HG3 ARG A 36 16.736 -8.576 2.560 1.00 0.00 H new ATOM 0 HD2 ARG A 36 16.660 -10.127 4.625 1.00 0.00 H new ATOM 0 HD3 ARG A 36 15.781 -11.283 3.644 1.00 0.00 H new ATOM 0 HE ARG A 36 17.999 -10.504 2.020 1.00 0.00 H new ATOM 0 HH11 ARG A 36 17.467 -13.324 3.120 1.00 0.00 H new ATOM 0 HH12 ARG A 36 18.942 -13.611 4.048 1.00 0.00 H new ATOM 0 HH21 ARG A 36 19.858 -10.237 4.109 1.00 0.00 H new ATOM 0 HH22 ARG A 36 20.284 -11.878 4.603 1.00 0.00 H new ATOM 65 N ILE A 37 13.086 -6.034 4.048 1.00 0.00 N ATOM 66 CA ILE A 37 11.911 -5.401 4.713 1.00 0.00 C ATOM 67 C ILE A 37 11.090 -4.607 3.694 1.00 0.00 C ATOM 68 O ILE A 37 9.933 -4.310 3.912 1.00 0.00 O ATOM 69 CB ILE A 37 12.503 -4.471 5.776 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.067 -3.215 5.107 1.00 0.00 C ATOM 71 CG2 ILE A 37 13.623 -5.197 6.524 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.526 -2.227 6.182 1.00 0.00 C ATOM 0 H ILE A 37 13.995 -5.669 4.332 1.00 0.00 H new ATOM 0 HA ILE A 37 11.240 -6.139 5.152 1.00 0.00 H new ATOM 0 HB ILE A 37 11.721 -4.185 6.479 1.00 0.00 H new ATOM 0 HG12 ILE A 37 13.903 -3.479 4.460 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.308 -2.754 4.475 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.044 -4.535 7.280 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.221 -6.088 7.005 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.403 -5.486 5.820 1.00 0.00 H new ATOM 0 HD11 ILE A 37 13.928 -1.332 5.706 1.00 0.00 H new ATOM 0 HD12 ILE A 37 12.679 -1.954 6.811 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.299 -2.690 6.795 1.00 0.00 H new ATOM 84 N TRP A 38 11.679 -4.264 2.580 1.00 0.00 N ATOM 85 CA TRP A 38 10.925 -3.493 1.550 1.00 0.00 C ATOM 86 C TRP A 38 9.639 -4.235 1.183 1.00 0.00 C ATOM 87 O TRP A 38 8.584 -3.644 1.055 1.00 0.00 O ATOM 88 CB TRP A 38 11.864 -3.415 0.346 1.00 0.00 C ATOM 89 CG TRP A 38 11.326 -2.429 -0.640 1.00 0.00 C ATOM 90 CD1 TRP A 38 11.664 -1.120 -0.694 1.00 0.00 C ATOM 91 CD2 TRP A 38 10.362 -2.648 -1.711 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.970 -0.522 -1.731 1.00 0.00 N ATOM 93 CE2 TRP A 38 10.155 -1.422 -2.388 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.654 -3.778 -2.158 1.00 0.00 C ATOM 95 CZ2 TRP A 38 9.277 -1.321 -3.468 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.771 -3.681 -3.246 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.583 -2.454 -3.899 1.00 0.00 C ATOM 0 H TRP A 38 12.646 -4.483 2.339 1.00 0.00 H new ATOM 0 HA TRP A 38 10.635 -2.503 1.901 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.862 -3.117 0.668 1.00 0.00 H new ATOM 0 HB3 TRP A 38 11.959 -4.396 -0.119 1.00 0.00 H new ATOM 0 HD1 TRP A 38 12.361 -0.623 -0.036 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.051 0.464 -1.980 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.790 -4.727 -1.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.135 -0.374 -3.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.234 -4.556 -3.582 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.902 -2.385 -4.734 1.00 0.00 H new ATOM 108 N LEU A 39 9.714 -5.528 1.019 1.00 0.00 N ATOM 109 CA LEU A 39 8.492 -6.305 0.667 1.00 0.00 C ATOM 110 C LEU A 39 7.464 -6.187 1.793 1.00 0.00 C ATOM 111 O LEU A 39 6.271 -6.172 1.563 1.00 0.00 O ATOM 112 CB LEU A 39 8.966 -7.751 0.519 1.00 0.00 C ATOM 113 CG LEU A 39 10.064 -7.822 -0.547 1.00 0.00 C ATOM 114 CD1 LEU A 39 10.531 -9.270 -0.702 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.513 -7.319 -1.883 1.00 0.00 C ATOM 0 H LEU A 39 10.567 -6.079 1.113 1.00 0.00 H new ATOM 0 HA LEU A 39 8.016 -5.944 -0.244 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.345 -8.120 1.472 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.130 -8.392 0.239 1.00 0.00 H new ATOM 0 HG LEU A 39 10.905 -7.199 -0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.312 -9.321 -1.460 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.924 -9.629 0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.690 -9.893 -1.005 1.00 0.00 H new ATOM 0 HD21 LEU A 39 10.295 -7.370 -2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.672 -7.942 -2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.180 -6.287 -1.774 1.00 0.00 H new ATOM 127 N HIS A 40 7.922 -6.095 3.011 1.00 0.00 N ATOM 128 CA HIS A 40 6.977 -5.968 4.156 1.00 0.00 C ATOM 129 C HIS A 40 6.157 -4.684 4.010 1.00 0.00 C ATOM 130 O HIS A 40 4.968 -4.661 4.256 1.00 0.00 O ATOM 131 CB HIS A 40 7.870 -5.903 5.396 1.00 0.00 C ATOM 132 CG HIS A 40 7.015 -5.766 6.626 1.00 0.00 C ATOM 133 ND1 HIS A 40 6.906 -4.570 7.319 1.00 0.00 N ATOM 134 CD2 HIS A 40 6.223 -6.663 7.299 1.00 0.00 C ATOM 135 CE1 HIS A 40 6.077 -4.779 8.358 1.00 0.00 C ATOM 136 NE2 HIS A 40 5.631 -6.038 8.392 1.00 0.00 N ATOM 0 H HIS A 40 8.910 -6.102 3.263 1.00 0.00 H new ATOM 0 HA HIS A 40 6.269 -6.795 4.211 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.481 -6.803 5.464 1.00 0.00 H new ATOM 0 HB3 HIS A 40 8.554 -5.058 5.320 1.00 0.00 H new ATOM 0 HD2 HIS A 40 6.081 -7.697 7.022 1.00 0.00 H new ATOM 0 HE1 HIS A 40 5.805 -4.021 9.077 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.994 -6.452 9.073 1.00 0.00 H new ATOM 144 N ASN A 41 6.788 -3.617 3.601 1.00 0.00 N ATOM 145 CA ASN A 41 6.051 -2.331 3.429 1.00 0.00 C ATOM 146 C ASN A 41 4.837 -2.543 2.524 1.00 0.00 C ATOM 147 O ASN A 41 3.759 -2.048 2.787 1.00 0.00 O ATOM 148 CB ASN A 41 7.052 -1.393 2.758 1.00 0.00 C ATOM 149 CG ASN A 41 6.641 0.060 3.006 1.00 0.00 C ATOM 150 OD1 ASN A 41 5.654 0.319 3.667 1.00 0.00 O ATOM 151 ND2 ASN A 41 7.359 1.025 2.500 1.00 0.00 N ATOM 0 H ASN A 41 7.783 -3.580 3.378 1.00 0.00 H new ATOM 0 HA ASN A 41 5.684 -1.932 4.375 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.053 -1.571 3.152 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.091 -1.593 1.687 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.092 1.997 2.659 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.187 0.808 1.945 1.00 0.00 H new ATOM 158 N LEU A 42 5.008 -3.272 1.458 1.00 0.00 N ATOM 159 CA LEU A 42 3.866 -3.519 0.531 1.00 0.00 C ATOM 160 C LEU A 42 2.690 -4.138 1.291 1.00 0.00 C ATOM 161 O LEU A 42 1.541 -3.913 0.966 1.00 0.00 O ATOM 162 CB LEU A 42 4.403 -4.501 -0.513 1.00 0.00 C ATOM 163 CG LEU A 42 5.620 -3.896 -1.217 1.00 0.00 C ATOM 164 CD1 LEU A 42 6.056 -4.815 -2.361 1.00 0.00 C ATOM 165 CD2 LEU A 42 5.255 -2.521 -1.779 1.00 0.00 C ATOM 0 H LEU A 42 5.889 -3.709 1.187 1.00 0.00 H new ATOM 0 HA LEU A 42 3.502 -2.598 0.075 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.678 -5.441 -0.034 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.626 -4.731 -1.243 1.00 0.00 H new ATOM 0 HG LEU A 42 6.437 -3.791 -0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.923 -4.385 -2.863 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.317 -5.795 -1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.239 -4.921 -3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.122 -2.091 -2.280 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.438 -2.625 -2.493 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.944 -1.866 -0.965 1.00 0.00 H new ATOM 177 N GLY A 43 2.970 -4.919 2.298 1.00 0.00 N ATOM 178 CA GLY A 43 1.869 -5.557 3.077 1.00 0.00 C ATOM 179 C GLY A 43 0.981 -4.479 3.698 1.00 0.00 C ATOM 180 O GLY A 43 -0.189 -4.696 3.949 1.00 0.00 O ATOM 0 H GLY A 43 3.913 -5.143 2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.276 -6.199 2.426 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.285 -6.193 3.858 1.00 0.00 H new ATOM 184 N GLN A 44 1.521 -3.319 3.954 1.00 0.00 N ATOM 185 CA GLN A 44 0.697 -2.236 4.563 1.00 0.00 C ATOM 186 C GLN A 44 -0.358 -1.746 3.567 1.00 0.00 C ATOM 187 O GLN A 44 -1.406 -1.264 3.946 1.00 0.00 O ATOM 188 CB GLN A 44 1.686 -1.119 4.893 1.00 0.00 C ATOM 189 CG GLN A 44 0.957 -0.005 5.648 1.00 0.00 C ATOM 190 CD GLN A 44 1.928 1.144 5.927 1.00 0.00 C ATOM 191 OE1 GLN A 44 3.109 1.032 5.670 1.00 0.00 O ATOM 192 NE2 GLN A 44 1.475 2.254 6.444 1.00 0.00 N ATOM 0 H GLN A 44 2.494 -3.074 3.769 1.00 0.00 H new ATOM 0 HA GLN A 44 0.160 -2.577 5.448 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.504 -1.509 5.498 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.127 -0.725 3.977 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.112 0.354 5.061 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.554 -0.390 6.585 1.00 0.00 H new ATOM 0 HE21 GLN A 44 0.483 2.348 6.660 1.00 0.00 H new ATOM 0 HE22 GLN A 44 2.113 3.027 6.632 1.00 0.00 H new ATOM 201 N HIS A 45 -0.087 -1.865 2.296 1.00 0.00 N ATOM 202 CA HIS A 45 -1.077 -1.406 1.278 1.00 0.00 C ATOM 203 C HIS A 45 -2.268 -2.366 1.230 1.00 0.00 C ATOM 204 O HIS A 45 -3.410 -1.952 1.208 1.00 0.00 O ATOM 205 CB HIS A 45 -0.319 -1.418 -0.050 1.00 0.00 C ATOM 206 CG HIS A 45 0.779 -0.391 -0.006 1.00 0.00 C ATOM 207 ND1 HIS A 45 2.026 -0.665 0.536 1.00 0.00 N ATOM 208 CD2 HIS A 45 0.834 0.914 -0.428 1.00 0.00 C ATOM 209 CE1 HIS A 45 2.770 0.450 0.426 1.00 0.00 C ATOM 210 NE2 HIS A 45 2.092 1.444 -0.154 1.00 0.00 N ATOM 0 H HIS A 45 0.775 -2.259 1.918 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.476 -0.418 1.506 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.100 -2.407 -0.234 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.001 -1.203 -0.873 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.024 1.449 -0.901 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.792 0.532 0.766 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.424 2.388 -0.353 1.00 0.00 H new ATOM 218 N ILE A 46 -2.014 -3.646 1.217 1.00 0.00 N ATOM 219 CA ILE A 46 -3.137 -4.625 1.173 1.00 0.00 C ATOM 220 C ILE A 46 -3.973 -4.528 2.453 1.00 0.00 C ATOM 221 O ILE A 46 -5.173 -4.713 2.438 1.00 0.00 O ATOM 222 CB ILE A 46 -2.472 -6.000 1.068 1.00 0.00 C ATOM 223 CG1 ILE A 46 -3.538 -7.090 1.193 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.443 -6.167 2.188 1.00 0.00 C ATOM 225 CD1 ILE A 46 -2.988 -8.406 0.640 1.00 0.00 C ATOM 0 H ILE A 46 -1.080 -4.055 1.235 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.811 -4.438 0.337 1.00 0.00 H new ATOM 0 HB ILE A 46 -1.971 -6.084 0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.826 -7.214 2.237 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.436 -6.800 0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.974 -7.147 2.108 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -0.682 -5.392 2.101 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.940 -6.081 3.154 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.747 -9.183 0.729 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.722 -8.277 -0.409 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.103 -8.697 1.206 1.00 0.00 H new ATOM 237 N TYR A 47 -3.348 -4.238 3.562 1.00 0.00 N ATOM 238 CA TYR A 47 -4.110 -4.129 4.837 1.00 0.00 C ATOM 239 C TYR A 47 -5.202 -3.066 4.709 1.00 0.00 C ATOM 240 O TYR A 47 -6.311 -3.239 5.176 1.00 0.00 O ATOM 241 CB TYR A 47 -3.077 -3.716 5.885 1.00 0.00 C ATOM 242 CG TYR A 47 -3.738 -3.652 7.240 1.00 0.00 C ATOM 243 CD1 TYR A 47 -3.828 -4.803 8.030 1.00 0.00 C ATOM 244 CD2 TYR A 47 -4.264 -2.440 7.705 1.00 0.00 C ATOM 245 CE1 TYR A 47 -4.444 -4.745 9.286 1.00 0.00 C ATOM 246 CE2 TYR A 47 -4.879 -2.381 8.960 1.00 0.00 C ATOM 247 CZ TYR A 47 -4.970 -3.533 9.751 1.00 0.00 C ATOM 248 OH TYR A 47 -5.579 -3.474 10.987 1.00 0.00 O ATOM 0 H TYR A 47 -2.345 -4.072 3.639 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.606 -5.063 5.103 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.254 -4.431 5.903 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.651 -2.746 5.629 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.422 -5.737 7.671 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.195 -1.552 7.095 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.513 -5.634 9.896 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.284 -1.446 9.319 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.887 -2.559 11.156 1.00 0.00 H new ATOM 258 N GLU A 48 -4.898 -1.970 4.074 1.00 0.00 N ATOM 259 CA GLU A 48 -5.917 -0.896 3.908 1.00 0.00 C ATOM 260 C GLU A 48 -7.099 -1.422 3.093 1.00 0.00 C ATOM 261 O GLU A 48 -8.236 -1.065 3.328 1.00 0.00 O ATOM 262 CB GLU A 48 -5.196 0.220 3.153 1.00 0.00 C ATOM 263 CG GLU A 48 -4.080 0.792 4.031 1.00 0.00 C ATOM 264 CD GLU A 48 -3.406 1.958 3.305 1.00 0.00 C ATOM 265 OE1 GLU A 48 -3.708 2.158 2.141 1.00 0.00 O ATOM 266 OE2 GLU A 48 -2.600 2.629 3.927 1.00 0.00 O ATOM 0 H GLU A 48 -3.987 -1.770 3.662 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.315 -0.548 4.861 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.780 -0.166 2.223 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.901 1.006 2.884 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.489 1.130 4.983 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.347 0.017 4.256 1.00 0.00 H new ATOM 273 N THR A 49 -6.840 -2.274 2.138 1.00 0.00 N ATOM 274 CA THR A 49 -7.952 -2.828 1.315 1.00 0.00 C ATOM 275 C THR A 49 -8.964 -3.529 2.223 1.00 0.00 C ATOM 276 O THR A 49 -10.157 -3.477 1.998 1.00 0.00 O ATOM 277 CB THR A 49 -7.287 -3.831 0.372 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.256 -3.181 -0.359 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.328 -4.391 -0.598 1.00 0.00 C ATOM 0 H THR A 49 -5.908 -2.609 1.893 1.00 0.00 H new ATOM 0 HA THR A 49 -8.492 -2.057 0.765 1.00 0.00 H new ATOM 0 HB THR A 49 -6.860 -4.648 0.954 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.828 -3.824 -0.963 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.852 -5.106 -1.269 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.117 -4.891 -0.036 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.758 -3.576 -1.181 1.00 0.00 H new ATOM 287 N TYR A 50 -8.494 -4.179 3.253 1.00 0.00 N ATOM 288 CA TYR A 50 -9.426 -4.877 4.184 1.00 0.00 C ATOM 289 C TYR A 50 -10.298 -3.853 4.909 1.00 0.00 C ATOM 290 O TYR A 50 -11.485 -4.046 5.087 1.00 0.00 O ATOM 291 CB TYR A 50 -8.523 -5.605 5.182 1.00 0.00 C ATOM 292 CG TYR A 50 -7.744 -6.703 4.486 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.018 -7.033 3.151 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.743 -7.392 5.183 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.293 -8.050 2.517 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.018 -8.407 4.548 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.294 -8.736 3.216 1.00 0.00 C ATOM 298 OH TYR A 50 -5.578 -9.737 2.592 1.00 0.00 O ATOM 0 H TYR A 50 -7.505 -4.257 3.490 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.094 -5.564 3.664 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.834 -4.897 5.642 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.126 -6.030 5.984 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.789 -6.503 2.611 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.530 -7.140 6.211 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.505 -8.304 1.489 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.246 -8.936 5.086 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.923 -10.109 3.218 1.00 0.00 H new ATOM 308 N GLY A 51 -9.717 -2.763 5.331 1.00 0.00 N ATOM 309 CA GLY A 51 -10.509 -1.724 6.047 1.00 0.00 C ATOM 310 C GLY A 51 -9.820 -0.367 5.900 1.00 0.00 C ATOM 311 O GLY A 51 -8.609 -0.273 5.947 1.00 0.00 O ATOM 0 H GLY A 51 -8.727 -2.547 5.211 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.519 -1.677 5.640 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -10.602 -1.984 7.101 1.00 0.00 H new HETATM 315 N NH2 A 52 -10.548 0.702 5.723 1.00 0.00 N TER 318 NH2 A 52