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= -1.32 K(o=-1.3,f=-6.5!) USER MOD Single : A 41 ASN : amide:sc= -0.195 K(o=-0.2,f=-2.4!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 45 HIS : no HD1:sc= -0.253 K(o=-0.25,f=-2.7) 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 21.047 -6.146 2.083 1.00 0.00 C HETATM 2 O ACE A 33 20.882 -7.316 1.801 1.00 0.00 O HETATM 3 CH3 ACE A 33 22.403 -5.635 2.579 1.00 0.00 C HETATM 0 H1 ACE A 33 22.776 -4.871 1.897 1.00 0.00 H new HETATM 0 H2 ACE A 33 22.288 -5.207 3.575 1.00 0.00 H new HETATM 0 H3 ACE A 33 23.111 -6.463 2.619 1.00 0.00 H new ATOM 7 N PHE A 34 20.076 -5.280 1.973 1.00 0.00 N ATOM 8 CA PHE A 34 18.735 -5.718 1.495 1.00 0.00 C ATOM 9 C PHE A 34 18.229 -6.883 2.345 1.00 0.00 C ATOM 10 O PHE A 34 18.347 -8.030 1.966 1.00 0.00 O ATOM 11 CB PHE A 34 18.948 -6.161 0.048 1.00 0.00 C ATOM 12 CG PHE A 34 17.969 -5.434 -0.845 1.00 0.00 C ATOM 13 CD1 PHE A 34 16.605 -5.437 -0.531 1.00 0.00 C ATOM 14 CD2 PHE A 34 18.424 -4.756 -1.982 1.00 0.00 C ATOM 15 CE1 PHE A 34 15.695 -4.762 -1.355 1.00 0.00 C ATOM 16 CE2 PHE A 34 17.515 -4.080 -2.805 1.00 0.00 C ATOM 17 CZ PHE A 34 16.150 -4.084 -2.491 1.00 0.00 C ATOM 0 H PHE A 34 20.154 -4.287 2.194 1.00 0.00 H new ATOM 0 HA PHE A 34 17.992 -4.923 1.568 1.00 0.00 H new ATOM 0 HB2 PHE A 34 19.970 -5.947 -0.263 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.807 -7.238 -0.039 1.00 0.00 H new ATOM 0 HD1 PHE A 34 16.254 -5.960 0.347 1.00 0.00 H new ATOM 0 HD2 PHE A 34 19.476 -4.754 -2.224 1.00 0.00 H new ATOM 0 HE1 PHE A 34 14.642 -4.765 -1.113 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.866 -3.556 -3.681 1.00 0.00 H new ATOM 0 HZ PHE A 34 15.448 -3.563 -3.126 1.00 0.00 H new ATOM 27 N PRO A 35 17.667 -6.536 3.469 1.00 0.00 N ATOM 28 CA PRO A 35 17.127 -7.584 4.369 1.00 0.00 C ATOM 29 C PRO A 35 15.802 -8.126 3.828 1.00 0.00 C ATOM 30 O PRO A 35 15.159 -8.946 4.450 1.00 0.00 O ATOM 31 CB PRO A 35 16.913 -6.861 5.695 1.00 0.00 C ATOM 32 CG PRO A 35 16.768 -5.423 5.330 1.00 0.00 C ATOM 33 CD PRO A 35 17.588 -5.205 4.087 1.00 0.00 C ATOM 0 HA PRO A 35 17.793 -8.442 4.463 1.00 0.00 H new ATOM 0 HB2 PRO A 35 16.024 -7.230 6.207 1.00 0.00 H new ATOM 0 HB3 PRO A 35 17.756 -7.014 6.369 1.00 0.00 H new ATOM 0 HG2 PRO A 35 15.722 -5.173 5.152 1.00 0.00 H new ATOM 0 HG3 PRO A 35 17.116 -4.782 6.140 1.00 0.00 H new ATOM 0 HD2 PRO A 35 17.116 -4.484 3.420 1.00 0.00 H new ATOM 0 HD3 PRO A 35 18.578 -4.818 4.326 1.00 0.00 H new ATOM 41 N ARG A 36 15.390 -7.670 2.674 1.00 0.00 N ATOM 42 CA ARG A 36 14.103 -8.155 2.089 1.00 0.00 C ATOM 43 C ARG A 36 12.917 -7.681 2.935 1.00 0.00 C ATOM 44 O ARG A 36 11.781 -8.019 2.669 1.00 0.00 O ATOM 45 CB ARG A 36 14.195 -9.683 2.101 1.00 0.00 C ATOM 46 CG ARG A 36 15.584 -10.121 1.630 1.00 0.00 C ATOM 47 CD ARG A 36 15.609 -11.642 1.486 1.00 0.00 C ATOM 48 NE ARG A 36 14.498 -11.955 0.545 1.00 0.00 N ATOM 49 CZ ARG A 36 13.841 -13.077 0.658 1.00 0.00 C ATOM 50 NH1 ARG A 36 13.364 -13.440 1.817 1.00 0.00 N ATOM 51 NH2 ARG A 36 13.661 -13.835 -0.388 1.00 0.00 N ATOM 0 H ARG A 36 15.889 -6.982 2.110 1.00 0.00 H new ATOM 0 HA ARG A 36 13.947 -7.769 1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 36 14.006 -10.060 3.106 1.00 0.00 H new ATOM 0 HB3 ARG A 36 13.430 -10.108 1.452 1.00 0.00 H new ATOM 0 HG2 ARG A 36 15.823 -9.649 0.677 1.00 0.00 H new ATOM 0 HG3 ARG A 36 16.342 -9.799 2.344 1.00 0.00 H new ATOM 0 HD2 ARG A 36 16.567 -11.986 1.095 1.00 0.00 H new ATOM 0 HD3 ARG A 36 15.462 -12.133 2.448 1.00 0.00 H new ATOM 0 HE ARG A 36 14.250 -11.291 -0.189 1.00 0.00 H new ATOM 0 HH11 ARG A 36 13.505 -12.847 2.635 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.851 -14.317 1.905 1.00 0.00 H new ATOM 0 HH21 ARG A 36 14.034 -13.551 -1.294 1.00 0.00 H new ATOM 0 HH22 ARG A 36 13.148 -14.712 -0.300 1.00 0.00 H new ATOM 65 N ILE A 37 13.168 -6.889 3.943 1.00 0.00 N ATOM 66 CA ILE A 37 12.049 -6.384 4.786 1.00 0.00 C ATOM 67 C ILE A 37 11.199 -5.432 3.954 1.00 0.00 C ATOM 68 O ILE A 37 10.007 -5.300 4.146 1.00 0.00 O ATOM 69 CB ILE A 37 12.725 -5.631 5.931 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.353 -4.341 5.390 1.00 0.00 C ATOM 71 CG2 ILE A 37 13.814 -6.508 6.550 1.00 0.00 C ATOM 72 CD1 ILE A 37 14.053 -3.599 6.530 1.00 0.00 C ATOM 0 H ILE A 37 14.098 -6.571 4.218 1.00 0.00 H new ATOM 0 HA ILE A 37 11.400 -7.178 5.156 1.00 0.00 H new ATOM 0 HB ILE A 37 11.984 -5.386 6.692 1.00 0.00 H new ATOM 0 HG12 ILE A 37 14.068 -4.575 4.601 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.585 -3.708 4.947 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.295 -5.969 7.366 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.368 -7.425 6.934 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.557 -6.756 5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 37 14.500 -2.682 6.147 1.00 0.00 H new ATOM 0 HD12 ILE A 37 13.326 -3.353 7.304 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.832 -4.233 6.953 1.00 0.00 H new ATOM 84 N TRP A 38 11.824 -4.766 3.027 1.00 0.00 N ATOM 85 CA TRP A 38 11.087 -3.805 2.157 1.00 0.00 C ATOM 86 C TRP A 38 9.761 -4.412 1.683 1.00 0.00 C ATOM 87 O TRP A 38 8.763 -3.729 1.570 1.00 0.00 O ATOM 88 CB TRP A 38 12.018 -3.565 0.969 1.00 0.00 C ATOM 89 CG TRP A 38 12.045 -4.783 0.104 1.00 0.00 C ATOM 90 CD1 TRP A 38 12.895 -5.827 0.254 1.00 0.00 C ATOM 91 CD2 TRP A 38 11.201 -5.105 -1.039 1.00 0.00 C ATOM 92 NE1 TRP A 38 12.625 -6.767 -0.724 1.00 0.00 N ATOM 93 CE2 TRP A 38 11.590 -6.367 -1.546 1.00 0.00 C ATOM 94 CE3 TRP A 38 10.147 -4.430 -1.677 1.00 0.00 C ATOM 95 CZ2 TRP A 38 10.954 -6.940 -2.648 1.00 0.00 C ATOM 96 CZ3 TRP A 38 9.504 -5.003 -2.786 1.00 0.00 C ATOM 97 CH2 TRP A 38 9.907 -6.255 -3.271 1.00 0.00 C ATOM 0 H TRP A 38 12.822 -4.845 2.831 1.00 0.00 H new ATOM 0 HA TRP A 38 10.838 -2.883 2.682 1.00 0.00 H new ATOM 0 HB2 TRP A 38 11.676 -2.705 0.394 1.00 0.00 H new ATOM 0 HB3 TRP A 38 13.023 -3.334 1.322 1.00 0.00 H new ATOM 0 HD1 TRP A 38 13.659 -5.912 1.013 1.00 0.00 H new ATOM 0 HE1 TRP A 38 13.129 -7.648 -0.826 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.829 -3.464 -1.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.268 -7.905 -3.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.694 -4.476 -3.268 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.409 -6.690 -4.125 1.00 0.00 H new ATOM 108 N LEU A 39 9.745 -5.686 1.398 1.00 0.00 N ATOM 109 CA LEU A 39 8.482 -6.325 0.927 1.00 0.00 C ATOM 110 C LEU A 39 7.358 -6.085 1.935 1.00 0.00 C ATOM 111 O LEU A 39 6.209 -5.922 1.573 1.00 0.00 O ATOM 112 CB LEU A 39 8.801 -7.816 0.821 1.00 0.00 C ATOM 113 CG LEU A 39 7.639 -8.531 0.129 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.589 -8.116 -1.342 1.00 0.00 C ATOM 115 CD2 LEU A 39 7.837 -10.045 0.226 1.00 0.00 C ATOM 0 H LEU A 39 10.548 -6.310 1.470 1.00 0.00 H new ATOM 0 HA LEU A 39 8.145 -5.915 -0.025 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.722 -7.964 0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.963 -8.237 1.813 1.00 0.00 H new ATOM 0 HG LEU A 39 6.703 -8.257 0.617 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.761 -8.625 -1.836 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.445 -7.038 -1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.525 -8.389 -1.829 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.008 -10.553 -0.267 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.773 -10.321 -0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.871 -10.341 1.274 1.00 0.00 H new ATOM 127 N HIS A 40 7.681 -6.056 3.198 1.00 0.00 N ATOM 128 CA HIS A 40 6.632 -5.822 4.230 1.00 0.00 C ATOM 129 C HIS A 40 5.926 -4.494 3.955 1.00 0.00 C ATOM 130 O HIS A 40 4.731 -4.364 4.134 1.00 0.00 O ATOM 131 CB HIS A 40 7.388 -5.769 5.558 1.00 0.00 C ATOM 132 CG HIS A 40 7.918 -7.139 5.884 1.00 0.00 C ATOM 133 ND1 HIS A 40 9.080 -7.637 5.316 1.00 0.00 N ATOM 134 CD2 HIS A 40 7.454 -8.127 6.717 1.00 0.00 C ATOM 135 CE1 HIS A 40 9.275 -8.874 5.810 1.00 0.00 C ATOM 136 NE2 HIS A 40 8.313 -9.221 6.668 1.00 0.00 N ATOM 0 H HIS A 40 8.626 -6.184 3.560 1.00 0.00 H new ATOM 0 HA HIS A 40 5.866 -6.598 4.234 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.209 -5.055 5.494 1.00 0.00 H new ATOM 0 HB3 HIS A 40 6.726 -5.424 6.353 1.00 0.00 H new ATOM 0 HD2 HIS A 40 6.559 -8.065 7.318 1.00 0.00 H new ATOM 0 HE1 HIS A 40 10.108 -9.508 5.545 1.00 0.00 H new ATOM 0 HE2 HIS A 40 8.226 -10.100 7.178 1.00 0.00 H new ATOM 144 N ASN A 41 6.655 -3.510 3.507 1.00 0.00 N ATOM 145 CA ASN A 41 6.026 -2.193 3.202 1.00 0.00 C ATOM 146 C ASN A 41 4.817 -2.403 2.289 1.00 0.00 C ATOM 147 O ASN A 41 3.792 -1.767 2.437 1.00 0.00 O ATOM 148 CB ASN A 41 7.110 -1.402 2.474 1.00 0.00 C ATOM 149 CG ASN A 41 6.846 0.096 2.631 1.00 0.00 C ATOM 150 OD1 ASN A 41 6.203 0.516 3.573 1.00 0.00 O ATOM 151 ND2 ASN A 41 7.317 0.924 1.741 1.00 0.00 N ATOM 0 H ASN A 41 7.660 -3.560 3.339 1.00 0.00 H new ATOM 0 HA ASN A 41 5.675 -1.677 4.095 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.091 -1.653 2.878 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.123 -1.670 1.418 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.146 1.925 1.835 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.857 0.571 0.951 1.00 0.00 H new ATOM 158 N LEU A 42 4.937 -3.298 1.348 1.00 0.00 N ATOM 159 CA LEU A 42 3.803 -3.565 0.417 1.00 0.00 C ATOM 160 C LEU A 42 2.643 -4.215 1.175 1.00 0.00 C ATOM 161 O LEU A 42 1.493 -4.071 0.810 1.00 0.00 O ATOM 162 CB LEU A 42 4.365 -4.532 -0.625 1.00 0.00 C ATOM 163 CG LEU A 42 5.261 -3.767 -1.601 1.00 0.00 C ATOM 164 CD1 LEU A 42 6.611 -3.484 -0.938 1.00 0.00 C ATOM 165 CD2 LEU A 42 5.480 -4.608 -2.861 1.00 0.00 C ATOM 0 H LEU A 42 5.773 -3.858 1.183 1.00 0.00 H new ATOM 0 HA LEU A 42 3.418 -2.652 -0.038 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.935 -5.321 -0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.551 -5.015 -1.165 1.00 0.00 H new ATOM 0 HG LEU A 42 4.782 -2.826 -1.871 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.250 -2.939 -1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.457 -2.885 -0.040 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.089 -4.426 -0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.118 -4.063 -3.556 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.958 -5.550 -2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.519 -4.812 -3.334 1.00 0.00 H new ATOM 177 N GLY A 43 2.938 -4.931 2.226 1.00 0.00 N ATOM 178 CA GLY A 43 1.854 -5.590 3.006 1.00 0.00 C ATOM 179 C GLY A 43 0.970 -4.521 3.651 1.00 0.00 C ATOM 180 O GLY A 43 -0.200 -4.735 3.898 1.00 0.00 O ATOM 0 H GLY A 43 3.883 -5.088 2.577 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.256 -6.226 2.353 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.283 -6.234 3.773 1.00 0.00 H new ATOM 184 N GLN A 44 1.522 -3.372 3.926 1.00 0.00 N ATOM 185 CA GLN A 44 0.717 -2.288 4.557 1.00 0.00 C ATOM 186 C GLN A 44 -0.316 -1.745 3.567 1.00 0.00 C ATOM 187 O GLN A 44 -1.328 -1.192 3.953 1.00 0.00 O ATOM 188 CB GLN A 44 1.734 -1.206 4.924 1.00 0.00 C ATOM 189 CG GLN A 44 2.680 -1.745 6.000 1.00 0.00 C ATOM 190 CD GLN A 44 3.710 -0.673 6.363 1.00 0.00 C ATOM 191 OE1 GLN A 44 3.889 0.287 5.639 1.00 0.00 O ATOM 192 NE2 GLN A 44 4.400 -0.799 7.463 1.00 0.00 N ATOM 0 H GLN A 44 2.497 -3.136 3.741 1.00 0.00 H new ATOM 0 HA GLN A 44 0.162 -2.639 5.427 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.300 -0.909 4.041 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.220 -0.316 5.288 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.113 -2.033 6.885 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.185 -2.641 5.639 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.249 -1.605 8.070 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.090 -0.092 7.716 1.00 0.00 H new ATOM 201 N HIS A 45 -0.075 -1.898 2.293 1.00 0.00 N ATOM 202 CA HIS A 45 -1.051 -1.389 1.287 1.00 0.00 C ATOM 203 C HIS A 45 -2.244 -2.344 1.183 1.00 0.00 C ATOM 204 O HIS A 45 -3.385 -1.927 1.180 1.00 0.00 O ATOM 205 CB HIS A 45 -0.278 -1.342 -0.031 1.00 0.00 C ATOM 206 CG HIS A 45 0.782 -0.276 0.043 1.00 0.00 C ATOM 207 ND1 HIS A 45 2.052 -0.530 0.540 1.00 0.00 N ATOM 208 CD2 HIS A 45 0.776 1.049 -0.313 1.00 0.00 C ATOM 209 CE1 HIS A 45 2.751 0.618 0.468 1.00 0.00 C ATOM 210 NE2 HIS A 45 2.021 1.612 -0.045 1.00 0.00 N ATOM 0 H HIS A 45 0.753 -2.352 1.906 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.450 -0.411 1.555 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.180 -2.311 -0.231 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.959 -1.135 -0.857 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.066 1.575 -0.737 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.778 0.723 0.786 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.313 2.576 -0.206 1.00 0.00 H new ATOM 218 N ILE A 46 -1.992 -3.622 1.099 1.00 0.00 N ATOM 219 CA ILE A 46 -3.118 -4.596 0.999 1.00 0.00 C ATOM 220 C ILE A 46 -3.894 -4.635 2.319 1.00 0.00 C ATOM 221 O ILE A 46 -5.065 -4.957 2.352 1.00 0.00 O ATOM 222 CB ILE A 46 -2.457 -5.949 0.717 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.763 -6.459 1.982 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.423 -5.786 -0.400 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.371 -7.926 1.792 1.00 0.00 C ATOM 0 H ILE A 46 -1.059 -4.033 1.095 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.830 -4.328 0.219 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.219 -6.666 0.410 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.877 -5.859 2.191 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.427 -6.357 2.840 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.951 -6.748 -0.602 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.916 -5.427 -1.303 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.664 -5.067 -0.091 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.877 -8.290 2.693 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.265 -8.520 1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.692 -8.014 0.944 1.00 0.00 H new ATOM 237 N TYR A 47 -3.251 -4.306 3.406 1.00 0.00 N ATOM 238 CA TYR A 47 -3.953 -4.319 4.722 1.00 0.00 C ATOM 239 C TYR A 47 -5.007 -3.212 4.764 1.00 0.00 C ATOM 240 O TYR A 47 -6.047 -3.351 5.375 1.00 0.00 O ATOM 241 CB TYR A 47 -2.860 -4.062 5.759 1.00 0.00 C ATOM 242 CG TYR A 47 -3.463 -4.088 7.142 1.00 0.00 C ATOM 243 CD1 TYR A 47 -3.537 -5.294 7.850 1.00 0.00 C ATOM 244 CD2 TYR A 47 -3.950 -2.908 7.718 1.00 0.00 C ATOM 245 CE1 TYR A 47 -4.099 -5.320 9.133 1.00 0.00 C ATOM 246 CE2 TYR A 47 -4.511 -2.933 9.000 1.00 0.00 C ATOM 247 CZ TYR A 47 -4.585 -4.140 9.708 1.00 0.00 C ATOM 248 OH TYR A 47 -5.137 -4.166 10.971 1.00 0.00 O ATOM 0 H TYR A 47 -2.270 -4.029 3.440 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.472 -5.260 4.906 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.080 -4.819 5.676 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.388 -3.097 5.574 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.161 -6.204 7.407 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.893 -1.978 7.172 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.157 -6.250 9.678 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.887 -2.023 9.443 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.424 -3.263 11.221 1.00 0.00 H new ATOM 258 N GLU A 48 -4.746 -2.114 4.110 1.00 0.00 N ATOM 259 CA GLU A 48 -5.734 -0.999 4.103 1.00 0.00 C ATOM 260 C GLU A 48 -6.953 -1.404 3.272 1.00 0.00 C ATOM 261 O GLU A 48 -8.060 -0.967 3.519 1.00 0.00 O ATOM 262 CB GLU A 48 -5.003 0.177 3.455 1.00 0.00 C ATOM 263 CG GLU A 48 -3.867 0.639 4.371 1.00 0.00 C ATOM 264 CD GLU A 48 -4.450 1.132 5.696 1.00 0.00 C ATOM 265 OE1 GLU A 48 -5.644 1.379 5.741 1.00 0.00 O ATOM 266 OE2 GLU A 48 -3.692 1.257 6.644 1.00 0.00 O ATOM 0 H GLU A 48 -3.892 -1.941 3.580 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.091 -0.746 5.101 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.604 -0.119 2.485 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.698 0.998 3.277 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.173 -0.182 4.550 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.300 1.437 3.891 1.00 0.00 H new ATOM 273 N THR A 49 -6.755 -2.245 2.296 1.00 0.00 N ATOM 274 CA THR A 49 -7.900 -2.691 1.453 1.00 0.00 C ATOM 275 C THR A 49 -8.958 -3.360 2.333 1.00 0.00 C ATOM 276 O THR A 49 -10.144 -3.232 2.105 1.00 0.00 O ATOM 277 CB THR A 49 -7.301 -3.700 0.475 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.246 -3.083 -0.250 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.381 -4.175 -0.498 1.00 0.00 C ATOM 0 H THR A 49 -5.850 -2.643 2.045 1.00 0.00 H new ATOM 0 HA THR A 49 -8.386 -1.864 0.935 1.00 0.00 H new ATOM 0 HB THR A 49 -6.913 -4.556 1.027 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.859 -3.729 -0.877 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.952 -4.895 -1.195 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.190 -4.647 0.059 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.772 -3.322 -1.052 1.00 0.00 H new ATOM 287 N TYR A 50 -8.531 -4.067 3.344 1.00 0.00 N ATOM 288 CA TYR A 50 -9.504 -4.739 4.250 1.00 0.00 C ATOM 289 C TYR A 50 -10.249 -3.690 5.076 1.00 0.00 C ATOM 290 O TYR A 50 -11.446 -3.773 5.273 1.00 0.00 O ATOM 291 CB TYR A 50 -8.652 -5.625 5.161 1.00 0.00 C ATOM 292 CG TYR A 50 -8.056 -6.754 4.355 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.819 -7.893 4.073 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.737 -6.662 3.891 1.00 0.00 C ATOM 295 CE1 TYR A 50 -8.264 -8.940 3.327 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.183 -7.708 3.145 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.946 -8.849 2.863 1.00 0.00 C ATOM 298 OH TYR A 50 -6.399 -9.880 2.128 1.00 0.00 O ATOM 0 H TYR A 50 -7.549 -4.208 3.581 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.251 -5.316 3.705 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.859 -5.035 5.621 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.262 -6.025 5.971 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.836 -7.964 4.431 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.148 -5.784 4.109 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.853 -9.819 3.109 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.167 -7.636 2.786 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.477 -9.655 1.884 1.00 0.00 H new ATOM 308 N GLY A 51 -9.547 -2.702 5.560 1.00 0.00 N ATOM 309 CA GLY A 51 -10.208 -1.643 6.373 1.00 0.00 C ATOM 310 C GLY A 51 -9.151 -0.899 7.194 1.00 0.00 C ATOM 311 O GLY A 51 -9.368 0.217 7.623 1.00 0.00 O ATOM 0 H GLY A 51 -8.543 -2.583 5.427 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -10.736 -0.946 5.722 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -10.952 -2.088 7.034 1.00 0.00 H new HETATM 315 N NH2 A 52 -8.004 -1.475 7.431 1.00 0.00 N TER 318 NH2 A 52