USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 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= -0.111 K(o=-0.11,f=-1.5!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 45 HIS : no HE2:sc= -1.24 K(o=-1.2,f=-5.8!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc=0.000557 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 -1.687 16.474 1.696 1.00 0.00 C HETATM 2 O ACE A 33 -1.144 16.920 0.705 1.00 0.00 O HETATM 3 CH3 ACE A 33 -3.163 16.753 1.985 1.00 0.00 C HETATM 0 H1 ACE A 33 -3.709 15.811 2.032 1.00 0.00 H new HETATM 0 H2 ACE A 33 -3.255 17.273 2.938 1.00 0.00 H new HETATM 0 H3 ACE A 33 -3.578 17.374 1.191 1.00 0.00 H new ATOM 7 N PHE A 34 -1.034 15.737 2.553 1.00 0.00 N ATOM 8 CA PHE A 34 0.408 15.430 2.327 1.00 0.00 C ATOM 9 C PHE A 34 0.571 14.549 1.086 1.00 0.00 C ATOM 10 O PHE A 34 -0.280 13.738 0.782 1.00 0.00 O ATOM 11 CB PHE A 34 0.855 14.682 3.583 1.00 0.00 C ATOM 12 CG PHE A 34 1.155 15.677 4.679 1.00 0.00 C ATOM 13 CD1 PHE A 34 2.366 16.380 4.675 1.00 0.00 C ATOM 14 CD2 PHE A 34 0.221 15.897 5.697 1.00 0.00 C ATOM 15 CE1 PHE A 34 2.643 17.302 5.690 1.00 0.00 C ATOM 16 CE2 PHE A 34 0.498 16.820 6.713 1.00 0.00 C ATOM 17 CZ PHE A 34 1.709 17.523 6.710 1.00 0.00 C ATOM 0 H PHE A 34 -1.436 15.334 3.399 1.00 0.00 H new ATOM 0 HA PHE A 34 1.002 16.328 2.157 1.00 0.00 H new ATOM 0 HB2 PHE A 34 0.075 13.993 3.906 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.740 14.084 3.368 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.086 16.210 3.888 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -0.713 15.355 5.699 1.00 0.00 H new ATOM 0 HE1 PHE A 34 3.577 17.844 5.687 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -0.223 16.990 7.499 1.00 0.00 H new ATOM 0 HZ PHE A 34 1.923 18.235 7.493 1.00 0.00 H new ATOM 27 N PRO A 35 1.667 14.748 0.406 1.00 0.00 N ATOM 28 CA PRO A 35 1.914 13.946 -0.822 1.00 0.00 C ATOM 29 C PRO A 35 1.943 12.449 -0.493 1.00 0.00 C ATOM 30 O PRO A 35 1.832 11.613 -1.366 1.00 0.00 O ATOM 31 CB PRO A 35 3.284 14.415 -1.302 1.00 0.00 C ATOM 32 CG PRO A 35 3.961 14.928 -0.074 1.00 0.00 C ATOM 33 CD PRO A 35 2.881 15.460 0.831 1.00 0.00 C ATOM 0 HA PRO A 35 1.136 14.081 -1.574 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.847 13.597 -1.752 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.193 15.194 -2.059 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.521 14.133 0.419 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.675 15.712 -0.326 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.109 15.266 1.879 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.768 16.539 0.723 1.00 0.00 H new ATOM 41 N ARG A 36 2.095 12.105 0.757 1.00 0.00 N ATOM 42 CA ARG A 36 2.134 10.659 1.125 1.00 0.00 C ATOM 43 C ARG A 36 0.788 9.998 0.820 1.00 0.00 C ATOM 44 O ARG A 36 0.719 8.825 0.511 1.00 0.00 O ATOM 45 CB ARG A 36 2.419 10.632 2.628 1.00 0.00 C ATOM 46 CG ARG A 36 2.436 9.181 3.128 1.00 0.00 C ATOM 47 CD ARG A 36 3.159 8.285 2.116 1.00 0.00 C ATOM 48 NE ARG A 36 3.278 6.965 2.797 1.00 0.00 N ATOM 49 CZ ARG A 36 2.428 6.012 2.529 1.00 0.00 C ATOM 50 NH1 ARG A 36 1.187 6.112 2.923 1.00 0.00 N ATOM 51 NH2 ARG A 36 2.819 4.958 1.867 1.00 0.00 N ATOM 0 H ARG A 36 2.193 12.757 1.535 1.00 0.00 H new ATOM 0 HA ARG A 36 2.890 10.113 0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.377 11.109 2.834 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.658 11.201 3.162 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.935 9.127 4.095 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.416 8.827 3.276 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.595 8.202 1.187 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.139 8.688 1.859 1.00 0.00 H new ATOM 0 HE ARG A 36 4.025 6.806 3.473 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.881 6.936 3.441 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.524 5.366 2.713 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.788 4.879 1.559 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.155 4.212 1.657 1.00 0.00 H new ATOM 65 N ILE A 37 -0.282 10.738 0.894 1.00 0.00 N ATOM 66 CA ILE A 37 -1.612 10.141 0.595 1.00 0.00 C ATOM 67 C ILE A 37 -1.568 9.453 -0.768 1.00 0.00 C ATOM 68 O ILE A 37 -2.378 8.602 -1.076 1.00 0.00 O ATOM 69 CB ILE A 37 -2.583 11.321 0.565 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.621 11.987 1.942 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.981 10.821 0.202 1.00 0.00 C ATOM 72 CD1 ILE A 37 -3.455 13.267 1.861 1.00 0.00 C ATOM 0 H ILE A 37 -0.293 11.726 1.147 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.909 9.393 1.330 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.251 12.045 -0.179 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.050 11.306 2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.609 12.219 2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.674 11.662 0.180 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.955 10.347 -0.779 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.313 10.096 0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.485 13.745 2.840 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.006 13.949 1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.469 13.021 1.547 1.00 0.00 H new ATOM 84 N TRP A 38 -0.621 9.818 -1.588 1.00 0.00 N ATOM 85 CA TRP A 38 -0.517 9.189 -2.931 1.00 0.00 C ATOM 86 C TRP A 38 0.041 7.770 -2.805 1.00 0.00 C ATOM 87 O TRP A 38 -0.303 6.890 -3.567 1.00 0.00 O ATOM 88 CB TRP A 38 0.442 10.085 -3.715 1.00 0.00 C ATOM 89 CG TRP A 38 -0.256 11.360 -4.067 1.00 0.00 C ATOM 90 CD1 TRP A 38 -0.002 12.566 -3.508 1.00 0.00 C ATOM 91 CD2 TRP A 38 -1.318 11.577 -5.042 1.00 0.00 C ATOM 92 NE1 TRP A 38 -0.840 13.507 -4.077 1.00 0.00 N ATOM 93 CE2 TRP A 38 -1.668 12.946 -5.028 1.00 0.00 C ATOM 94 CE3 TRP A 38 -2.003 10.725 -5.927 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -2.664 13.455 -5.864 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -3.005 11.234 -6.770 1.00 0.00 C ATOM 97 CH2 TRP A 38 -3.335 12.596 -6.738 1.00 0.00 C ATOM 0 H TRP A 38 0.085 10.525 -1.384 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.484 9.103 -3.427 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.331 10.295 -3.120 1.00 0.00 H new ATOM 0 HB3 TRP A 38 0.776 9.577 -4.620 1.00 0.00 H new ATOM 0 HD1 TRP A 38 0.735 12.761 -2.743 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -0.846 14.495 -3.825 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -1.757 9.674 -5.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -2.914 14.505 -5.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.524 10.572 -7.447 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -4.107 12.981 -7.388 1.00 0.00 H new ATOM 108 N LEU A 39 0.890 7.534 -1.840 1.00 0.00 N ATOM 109 CA LEU A 39 1.447 6.163 -1.672 1.00 0.00 C ATOM 110 C LEU A 39 0.367 5.241 -1.107 1.00 0.00 C ATOM 111 O LEU A 39 0.361 4.050 -1.347 1.00 0.00 O ATOM 112 CB LEU A 39 2.596 6.321 -0.677 1.00 0.00 C ATOM 113 CG LEU A 39 3.569 7.383 -1.191 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.750 7.505 -0.224 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.081 6.977 -2.574 1.00 0.00 C ATOM 0 H LEU A 39 1.219 8.226 -1.167 1.00 0.00 H new ATOM 0 HA LEU A 39 1.787 5.728 -2.612 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.209 6.609 0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.113 5.370 -0.547 1.00 0.00 H new ATOM 0 HG LEU A 39 3.057 8.343 -1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.444 8.262 -0.590 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.385 7.794 0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.263 6.546 -0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.775 7.733 -2.942 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.593 6.017 -2.505 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.240 6.891 -3.262 1.00 0.00 H new ATOM 127 N HIS A 40 -0.552 5.789 -0.361 1.00 0.00 N ATOM 128 CA HIS A 40 -1.640 4.955 0.221 1.00 0.00 C ATOM 129 C HIS A 40 -2.481 4.332 -0.896 1.00 0.00 C ATOM 130 O HIS A 40 -2.996 3.238 -0.763 1.00 0.00 O ATOM 131 CB HIS A 40 -2.482 5.926 1.050 1.00 0.00 C ATOM 132 CG HIS A 40 -3.562 5.163 1.766 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.285 4.299 2.815 1.00 0.00 N ATOM 134 CD2 HIS A 40 -4.924 5.118 1.593 1.00 0.00 C ATOM 135 CE1 HIS A 40 -4.453 3.776 3.227 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.484 4.241 2.517 1.00 0.00 N ATOM 0 H HIS A 40 -0.596 6.781 -0.129 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.255 4.133 0.824 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.852 6.448 1.770 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.924 6.685 0.404 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.476 5.678 0.853 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.546 3.065 4.035 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.470 4.004 2.628 1.00 0.00 H new ATOM 144 N ASN A 41 -2.622 5.018 -1.995 1.00 0.00 N ATOM 145 CA ASN A 41 -3.426 4.465 -3.123 1.00 0.00 C ATOM 146 C ASN A 41 -2.881 3.095 -3.533 1.00 0.00 C ATOM 147 O ASN A 41 -3.614 2.224 -3.959 1.00 0.00 O ATOM 148 CB ASN A 41 -3.255 5.469 -4.263 1.00 0.00 C ATOM 149 CG ASN A 41 -3.887 6.805 -3.866 1.00 0.00 C ATOM 150 OD1 ASN A 41 -4.688 6.864 -2.955 1.00 0.00 O ATOM 151 ND2 ASN A 41 -3.558 7.888 -4.517 1.00 0.00 N ATOM 0 H ASN A 41 -2.216 5.938 -2.162 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.474 4.327 -2.855 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.197 5.607 -4.485 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.724 5.088 -5.170 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.974 8.783 -4.260 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -2.885 7.839 -5.282 1.00 0.00 H new ATOM 158 N LEU A 42 -1.596 2.901 -3.409 1.00 0.00 N ATOM 159 CA LEU A 42 -0.998 1.591 -3.794 1.00 0.00 C ATOM 160 C LEU A 42 -1.430 0.502 -2.809 1.00 0.00 C ATOM 161 O LEU A 42 -1.551 -0.654 -3.162 1.00 0.00 O ATOM 162 CB LEU A 42 0.512 1.810 -3.724 1.00 0.00 C ATOM 163 CG LEU A 42 0.960 2.643 -4.927 1.00 0.00 C ATOM 164 CD1 LEU A 42 0.629 4.116 -4.677 1.00 0.00 C ATOM 165 CD2 LEU A 42 2.469 2.485 -5.124 1.00 0.00 C ATOM 0 H LEU A 42 -0.934 3.593 -3.058 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.317 1.266 -4.784 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.774 2.319 -2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.030 0.851 -3.718 1.00 0.00 H new ATOM 0 HG LEU A 42 0.440 2.300 -5.821 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.948 4.711 -5.533 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.446 4.229 -4.537 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.149 4.459 -3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.788 3.078 -5.981 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.990 2.828 -4.231 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.705 1.436 -5.301 1.00 0.00 H new ATOM 177 N GLY A 43 -1.666 0.860 -1.577 1.00 0.00 N ATOM 178 CA GLY A 43 -2.093 -0.159 -0.580 1.00 0.00 C ATOM 179 C GLY A 43 -3.375 -0.833 -1.070 1.00 0.00 C ATOM 180 O GLY A 43 -3.728 -1.911 -0.633 1.00 0.00 O ATOM 0 H GLY A 43 -1.582 1.811 -1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.307 -0.902 -0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.262 0.311 0.389 1.00 0.00 H new ATOM 184 N GLN A 44 -4.074 -0.207 -1.977 1.00 0.00 N ATOM 185 CA GLN A 44 -5.334 -0.811 -2.499 1.00 0.00 C ATOM 186 C GLN A 44 -5.026 -2.115 -3.243 1.00 0.00 C ATOM 187 O GLN A 44 -5.810 -3.043 -3.233 1.00 0.00 O ATOM 188 CB GLN A 44 -5.909 0.235 -3.455 1.00 0.00 C ATOM 189 CG GLN A 44 -6.348 1.466 -2.659 1.00 0.00 C ATOM 190 CD GLN A 44 -6.940 2.508 -3.610 1.00 0.00 C ATOM 191 OE1 GLN A 44 -6.747 2.435 -4.808 1.00 0.00 O ATOM 192 NE2 GLN A 44 -7.660 3.483 -3.124 1.00 0.00 N ATOM 0 H GLN A 44 -3.827 0.697 -2.380 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.035 -1.060 -1.703 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.161 0.516 -4.197 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.757 -0.181 -3.999 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.086 1.182 -1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.497 1.888 -2.125 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.823 3.545 -2.119 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.060 4.182 -3.749 1.00 0.00 H new ATOM 201 N HIS A 45 -3.890 -2.195 -3.883 1.00 0.00 N ATOM 202 CA HIS A 45 -3.544 -3.446 -4.619 1.00 0.00 C ATOM 203 C HIS A 45 -3.573 -4.636 -3.659 1.00 0.00 C ATOM 204 O HIS A 45 -3.914 -5.742 -4.033 1.00 0.00 O ATOM 205 CB HIS A 45 -2.127 -3.220 -5.151 1.00 0.00 C ATOM 206 CG HIS A 45 -2.152 -2.134 -6.190 1.00 0.00 C ATOM 207 ND1 HIS A 45 -1.769 -0.834 -5.905 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.513 -2.137 -7.515 1.00 0.00 C ATOM 209 CE1 HIS A 45 -1.907 -0.114 -7.034 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.357 -0.860 -8.046 1.00 0.00 N ATOM 0 H HIS A 45 -3.191 -1.454 -3.928 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.247 -3.662 -5.424 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.460 -2.942 -4.335 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.737 -4.142 -5.582 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.442 -0.486 -5.004 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.865 -2.999 -8.062 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.681 0.939 -7.112 1.00 0.00 H new ATOM 218 N ILE A 46 -3.221 -4.417 -2.422 1.00 0.00 N ATOM 219 CA ILE A 46 -3.231 -5.532 -1.432 1.00 0.00 C ATOM 220 C ILE A 46 -4.670 -5.952 -1.129 1.00 0.00 C ATOM 221 O ILE A 46 -4.955 -7.109 -0.891 1.00 0.00 O ATOM 222 CB ILE A 46 -2.568 -4.956 -0.182 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.109 -4.610 -0.488 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.624 -5.989 0.945 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.497 -3.880 0.708 1.00 0.00 C ATOM 0 H ILE A 46 -2.926 -3.513 -2.053 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.710 -6.417 -1.799 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.096 -4.053 0.126 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.545 -5.518 -0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.052 -3.984 -1.378 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.151 -5.580 1.838 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.664 -6.232 1.164 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -2.097 -6.892 0.637 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.542 -3.633 0.491 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.055 -2.964 0.899 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.541 -4.522 1.588 1.00 0.00 H new ATOM 237 N TYR A 47 -5.576 -5.016 -1.132 1.00 0.00 N ATOM 238 CA TYR A 47 -7.000 -5.348 -0.841 1.00 0.00 C ATOM 239 C TYR A 47 -7.544 -6.328 -1.885 1.00 0.00 C ATOM 240 O TYR A 47 -8.379 -7.162 -1.592 1.00 0.00 O ATOM 241 CB TYR A 47 -7.739 -4.013 -0.923 1.00 0.00 C ATOM 242 CG TYR A 47 -9.193 -4.222 -0.574 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.608 -4.161 0.762 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.127 -4.477 -1.586 1.00 0.00 C ATOM 245 CE1 TYR A 47 -10.955 -4.357 1.086 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.474 -4.673 -1.262 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.889 -4.612 0.074 1.00 0.00 C ATOM 248 OH TYR A 47 -13.217 -4.805 0.394 1.00 0.00 O ATOM 0 H TYR A 47 -5.392 -4.031 -1.324 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.122 -5.825 0.131 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.289 -3.293 -0.239 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.651 -3.597 -1.927 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.888 -3.963 1.542 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.807 -4.522 -2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.275 -4.312 2.117 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.194 -4.871 -2.042 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.730 -4.969 -0.425 1.00 0.00 H new ATOM 258 N GLU A 48 -7.080 -6.232 -3.100 1.00 0.00 N ATOM 259 CA GLU A 48 -7.573 -7.156 -4.162 1.00 0.00 C ATOM 260 C GLU A 48 -7.070 -8.578 -3.906 1.00 0.00 C ATOM 261 O GLU A 48 -7.689 -9.547 -4.299 1.00 0.00 O ATOM 262 CB GLU A 48 -6.990 -6.608 -5.465 1.00 0.00 C ATOM 263 CG GLU A 48 -7.622 -5.249 -5.775 1.00 0.00 C ATOM 264 CD GLU A 48 -7.096 -4.736 -7.116 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.181 -5.349 -7.644 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.616 -3.743 -7.594 1.00 0.00 O ATOM 0 H GLU A 48 -6.381 -5.554 -3.404 1.00 0.00 H new ATOM 0 HA GLU A 48 -8.661 -7.207 -4.190 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.908 -6.506 -5.378 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.180 -7.304 -6.282 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.708 -5.340 -5.809 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.386 -4.537 -4.984 1.00 0.00 H new ATOM 273 N THR A 49 -5.950 -8.711 -3.252 1.00 0.00 N ATOM 274 CA THR A 49 -5.406 -10.071 -2.971 1.00 0.00 C ATOM 275 C THR A 49 -6.360 -10.845 -2.057 1.00 0.00 C ATOM 276 O THR A 49 -6.517 -12.043 -2.180 1.00 0.00 O ATOM 277 CB THR A 49 -4.070 -9.826 -2.269 1.00 0.00 C ATOM 278 OG1 THR A 49 -3.258 -8.987 -3.078 1.00 0.00 O ATOM 279 CG2 THR A 49 -3.360 -11.160 -2.038 1.00 0.00 C ATOM 0 H THR A 49 -5.387 -7.937 -2.899 1.00 0.00 H new ATOM 0 HA THR A 49 -5.287 -10.663 -3.878 1.00 0.00 H new ATOM 0 HB THR A 49 -4.248 -9.342 -1.309 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.402 -8.828 -2.628 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.408 -10.984 -1.538 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.984 -11.801 -1.415 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.181 -11.648 -2.996 1.00 0.00 H new ATOM 287 N TYR A 50 -6.998 -10.168 -1.141 1.00 0.00 N ATOM 288 CA TYR A 50 -7.941 -10.868 -0.221 1.00 0.00 C ATOM 289 C TYR A 50 -9.158 -11.376 -0.998 1.00 0.00 C ATOM 290 O TYR A 50 -9.754 -12.376 -0.652 1.00 0.00 O ATOM 291 CB TYR A 50 -8.359 -9.808 0.799 1.00 0.00 C ATOM 292 CG TYR A 50 -7.145 -9.334 1.561 1.00 0.00 C ATOM 293 CD1 TYR A 50 -6.692 -10.054 2.673 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.473 -8.175 1.157 1.00 0.00 C ATOM 295 CE1 TYR A 50 -5.566 -9.615 3.381 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.346 -7.736 1.865 1.00 0.00 C ATOM 297 CZ TYR A 50 -4.894 -8.456 2.976 1.00 0.00 C ATOM 298 OH TYR A 50 -3.784 -8.023 3.674 1.00 0.00 O ATOM 0 H TYR A 50 -6.908 -9.163 -0.990 1.00 0.00 H new ATOM 0 HA TYR A 50 -7.485 -11.735 0.257 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.834 -8.968 0.292 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.095 -10.222 1.488 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -7.211 -10.948 2.985 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.823 -7.619 0.300 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.217 -10.170 4.239 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.827 -6.842 1.553 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.436 -7.205 3.261 1.00 0.00 H new ATOM 308 N GLY A 51 -9.531 -10.694 -2.046 1.00 0.00 N ATOM 309 CA GLY A 51 -10.708 -11.139 -2.843 1.00 0.00 C ATOM 310 C GLY A 51 -11.046 -10.075 -3.890 1.00 0.00 C ATOM 311 O GLY A 51 -11.365 -10.391 -5.019 1.00 0.00 O ATOM 0 H GLY A 51 -9.072 -9.848 -2.384 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -10.492 -12.089 -3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.563 -11.304 -2.188 1.00 0.00 H new HETATM 315 N NH2 A 52 -10.990 -8.815 -3.560 1.00 0.00 N TER 318 NH2 A 52