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= -3.82! C(o=-3.8!,f=-2.5!) USER MOD Single : A 41 ASN : amide:sc= -2.47 X(o=-2.5,f=-2.2!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.017) 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 1.843 3.031 13.560 1.00 0.00 C HETATM 2 O ACE A 33 2.324 3.374 14.622 1.00 0.00 O HETATM 3 CH3 ACE A 33 0.401 2.526 13.470 1.00 0.00 C HETATM 0 H1 ACE A 33 -0.169 3.171 12.802 1.00 0.00 H new HETATM 0 H2 ACE A 33 0.396 1.507 13.083 1.00 0.00 H new HETATM 0 H3 ACE A 33 -0.052 2.540 14.461 1.00 0.00 H new ATOM 7 N PHE A 34 2.535 3.078 12.456 1.00 0.00 N ATOM 8 CA PHE A 34 3.946 3.559 12.482 1.00 0.00 C ATOM 9 C PHE A 34 4.117 4.748 11.532 1.00 0.00 C ATOM 10 O PHE A 34 4.546 4.587 10.407 1.00 0.00 O ATOM 11 CB PHE A 34 4.779 2.369 12.004 1.00 0.00 C ATOM 12 CG PHE A 34 5.437 1.704 13.189 1.00 0.00 C ATOM 13 CD1 PHE A 34 4.653 1.146 14.206 1.00 0.00 C ATOM 14 CD2 PHE A 34 6.833 1.643 13.270 1.00 0.00 C ATOM 15 CE1 PHE A 34 5.265 0.528 15.304 1.00 0.00 C ATOM 16 CE2 PHE A 34 7.445 1.025 14.367 1.00 0.00 C ATOM 17 CZ PHE A 34 6.661 0.468 15.384 1.00 0.00 C ATOM 0 H PHE A 34 2.186 2.805 11.537 1.00 0.00 H new ATOM 0 HA PHE A 34 4.248 3.897 13.473 1.00 0.00 H new ATOM 0 HB2 PHE A 34 4.144 1.655 11.479 1.00 0.00 H new ATOM 0 HB3 PHE A 34 5.536 2.703 11.295 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.576 1.192 14.144 1.00 0.00 H new ATOM 0 HD2 PHE A 34 7.438 2.073 12.486 1.00 0.00 H new ATOM 0 HE1 PHE A 34 4.660 0.098 16.088 1.00 0.00 H new ATOM 0 HE2 PHE A 34 8.522 0.978 14.429 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.133 -0.008 16.231 1.00 0.00 H new ATOM 27 N PRO A 35 3.777 5.908 12.025 1.00 0.00 N ATOM 28 CA PRO A 35 3.915 7.120 11.176 1.00 0.00 C ATOM 29 C PRO A 35 5.394 7.465 10.987 1.00 0.00 C ATOM 30 O PRO A 35 5.744 8.379 10.266 1.00 0.00 O ATOM 31 CB PRO A 35 3.206 8.213 11.968 1.00 0.00 C ATOM 32 CG PRO A 35 3.272 7.756 13.386 1.00 0.00 C ATOM 33 CD PRO A 35 3.267 6.251 13.361 1.00 0.00 C ATOM 0 HA PRO A 35 3.494 6.989 10.179 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.697 9.177 11.839 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.174 8.335 11.639 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.173 8.131 13.871 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.423 8.136 13.954 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.900 5.838 14.146 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.264 5.854 13.518 1.00 0.00 H new ATOM 41 N ARG A 36 6.265 6.743 11.638 1.00 0.00 N ATOM 42 CA ARG A 36 7.721 7.030 11.505 1.00 0.00 C ATOM 43 C ARG A 36 8.202 6.727 10.082 1.00 0.00 C ATOM 44 O ARG A 36 9.161 7.302 9.608 1.00 0.00 O ATOM 45 CB ARG A 36 8.398 6.098 12.512 1.00 0.00 C ATOM 46 CG ARG A 36 7.996 6.504 13.931 1.00 0.00 C ATOM 47 CD ARG A 36 8.756 5.644 14.944 1.00 0.00 C ATOM 48 NE ARG A 36 8.452 4.238 14.558 1.00 0.00 N ATOM 49 CZ ARG A 36 9.361 3.310 14.701 1.00 0.00 C ATOM 50 NH1 ARG A 36 9.528 2.734 15.860 1.00 0.00 N ATOM 51 NH2 ARG A 36 10.102 2.960 13.685 1.00 0.00 N ATOM 0 H ARG A 36 6.031 5.966 12.256 1.00 0.00 H new ATOM 0 HA ARG A 36 7.953 8.078 11.695 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.106 5.065 12.321 1.00 0.00 H new ATOM 0 HB3 ARG A 36 9.481 6.149 12.400 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.217 7.559 14.095 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.922 6.379 14.066 1.00 0.00 H new ATOM 0 HD2 ARG A 36 9.827 5.842 14.905 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.430 5.853 15.963 1.00 0.00 H new ATOM 0 HE ARG A 36 7.534 3.999 14.182 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.949 3.008 16.654 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.237 2.010 15.972 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.972 3.411 12.779 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.811 2.236 13.797 1.00 0.00 H new ATOM 65 N ILE A 37 7.550 5.826 9.396 1.00 0.00 N ATOM 66 CA ILE A 37 7.986 5.493 8.009 1.00 0.00 C ATOM 67 C ILE A 37 6.840 5.707 7.013 1.00 0.00 C ATOM 68 O ILE A 37 5.799 5.089 7.107 1.00 0.00 O ATOM 69 CB ILE A 37 8.402 4.023 8.069 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.548 3.466 6.650 1.00 0.00 C ATOM 71 CG2 ILE A 37 7.344 3.224 8.828 1.00 0.00 C ATOM 72 CD1 ILE A 37 9.332 4.459 5.788 1.00 0.00 C ATOM 0 H ILE A 37 6.739 5.309 9.734 1.00 0.00 H new ATOM 0 HA ILE A 37 8.803 6.130 7.669 1.00 0.00 H new ATOM 0 HB ILE A 37 9.359 3.941 8.585 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.063 2.506 6.676 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.564 3.288 6.215 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.641 2.176 8.871 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.249 3.616 9.841 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.386 3.309 8.315 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.435 4.062 4.778 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.799 5.409 5.751 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.321 4.614 6.220 1.00 0.00 H new ATOM 84 N TRP A 38 7.030 6.584 6.059 1.00 0.00 N ATOM 85 CA TRP A 38 5.959 6.847 5.055 1.00 0.00 C ATOM 86 C TRP A 38 5.563 5.553 4.340 1.00 0.00 C ATOM 87 O TRP A 38 4.398 5.289 4.119 1.00 0.00 O ATOM 88 CB TRP A 38 6.562 7.851 4.067 1.00 0.00 C ATOM 89 CG TRP A 38 7.765 7.258 3.404 1.00 0.00 C ATOM 90 CD1 TRP A 38 9.047 7.521 3.745 1.00 0.00 C ATOM 91 CD2 TRP A 38 7.822 6.318 2.290 1.00 0.00 C ATOM 92 NE1 TRP A 38 9.887 6.799 2.917 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.179 6.041 2.003 1.00 0.00 C ATOM 94 CE3 TRP A 38 6.838 5.681 1.511 1.00 0.00 C ATOM 95 CZ2 TRP A 38 9.546 5.166 0.981 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.207 4.799 0.484 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.557 4.543 0.220 1.00 0.00 C ATOM 0 H TRP A 38 7.883 7.129 5.934 1.00 0.00 H new ATOM 0 HA TRP A 38 5.054 7.236 5.521 1.00 0.00 H new ATOM 0 HB2 TRP A 38 5.821 8.125 3.316 1.00 0.00 H new ATOM 0 HB3 TRP A 38 6.839 8.766 4.590 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.363 8.186 4.535 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.905 6.823 2.974 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.793 5.872 1.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.589 4.972 0.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.444 4.314 -0.107 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.833 3.863 -0.573 1.00 0.00 H new ATOM 108 N LEU A 39 6.518 4.742 3.976 1.00 0.00 N ATOM 109 CA LEU A 39 6.177 3.472 3.278 1.00 0.00 C ATOM 110 C LEU A 39 5.123 2.718 4.085 1.00 0.00 C ATOM 111 O LEU A 39 4.308 1.996 3.547 1.00 0.00 O ATOM 112 CB LEU A 39 7.481 2.680 3.220 1.00 0.00 C ATOM 113 CG LEU A 39 7.277 1.429 2.360 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.285 1.821 0.881 1.00 0.00 C ATOM 115 CD2 LEU A 39 8.405 0.433 2.632 1.00 0.00 C ATOM 0 H LEU A 39 7.513 4.903 4.131 1.00 0.00 H new ATOM 0 HA LEU A 39 5.769 3.638 2.281 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.276 3.297 2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.793 2.397 4.225 1.00 0.00 H new ATOM 0 HG LEU A 39 6.321 0.969 2.608 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.140 0.931 0.268 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.480 2.530 0.688 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.241 2.281 0.632 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.260 -0.457 2.020 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.363 0.891 2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.398 0.154 3.686 1.00 0.00 H new ATOM 127 N HIS A 40 5.129 2.895 5.375 1.00 0.00 N ATOM 128 CA HIS A 40 4.126 2.207 6.228 1.00 0.00 C ATOM 129 C HIS A 40 2.775 2.900 6.072 1.00 0.00 C ATOM 130 O HIS A 40 1.749 2.266 5.925 1.00 0.00 O ATOM 131 CB HIS A 40 4.655 2.363 7.652 1.00 0.00 C ATOM 132 CG HIS A 40 3.865 1.475 8.574 1.00 0.00 C ATOM 133 ND1 HIS A 40 4.002 0.096 8.569 1.00 0.00 N ATOM 134 CD2 HIS A 40 2.914 1.754 9.524 1.00 0.00 C ATOM 135 CE1 HIS A 40 3.155 -0.399 9.490 1.00 0.00 C ATOM 136 NE2 HIS A 40 2.466 0.569 10.101 1.00 0.00 N ATOM 0 H HIS A 40 5.789 3.489 5.877 1.00 0.00 H new ATOM 0 HA HIS A 40 3.986 1.159 5.965 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.712 2.099 7.691 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.574 3.402 7.971 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.566 2.743 9.784 1.00 0.00 H new ATOM 0 HE1 HIS A 40 3.045 -1.451 9.709 1.00 0.00 H new ATOM 0 HE2 HIS A 40 1.763 0.463 10.833 1.00 0.00 H new ATOM 144 N ASN A 41 2.770 4.204 6.090 1.00 0.00 N ATOM 145 CA ASN A 41 1.489 4.949 5.928 1.00 0.00 C ATOM 146 C ASN A 41 1.118 5.001 4.445 1.00 0.00 C ATOM 147 O ASN A 41 0.019 5.370 4.080 1.00 0.00 O ATOM 148 CB ASN A 41 1.758 6.360 6.466 1.00 0.00 C ATOM 149 CG ASN A 41 2.702 6.290 7.672 1.00 0.00 C ATOM 150 OD1 ASN A 41 2.461 5.552 8.606 1.00 0.00 O ATOM 151 ND2 ASN A 41 3.773 7.034 7.689 1.00 0.00 N ATOM 0 H ASN A 41 3.598 4.787 6.210 1.00 0.00 H new ATOM 0 HA ASN A 41 0.663 4.476 6.460 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.199 6.978 5.684 1.00 0.00 H new ATOM 0 HB3 ASN A 41 0.820 6.833 6.755 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.408 6.996 8.486 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.976 7.654 6.905 1.00 0.00 H new ATOM 158 N LEU A 42 2.031 4.626 3.587 1.00 0.00 N ATOM 159 CA LEU A 42 1.740 4.643 2.126 1.00 0.00 C ATOM 160 C LEU A 42 0.831 3.467 1.765 1.00 0.00 C ATOM 161 O LEU A 42 0.061 3.529 0.826 1.00 0.00 O ATOM 162 CB LEU A 42 3.102 4.502 1.445 1.00 0.00 C ATOM 163 CG LEU A 42 2.917 4.519 -0.073 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.025 5.698 -0.465 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.279 4.663 -0.754 1.00 0.00 C ATOM 0 H LEU A 42 2.967 4.308 3.838 1.00 0.00 H new ATOM 0 HA LEU A 42 1.227 5.553 1.814 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.760 5.316 1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.580 3.572 1.753 1.00 0.00 H new ATOM 0 HG LEU A 42 2.450 3.587 -0.391 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.893 5.710 -1.547 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.053 5.595 0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.492 6.630 -0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.145 4.675 -1.836 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.748 5.594 -0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.915 3.823 -0.476 1.00 0.00 H new ATOM 177 N GLY A 43 0.906 2.398 2.510 1.00 0.00 N ATOM 178 CA GLY A 43 0.037 1.227 2.217 1.00 0.00 C ATOM 179 C GLY A 43 -1.418 1.634 2.446 1.00 0.00 C ATOM 180 O GLY A 43 -2.321 1.158 1.787 1.00 0.00 O ATOM 0 H GLY A 43 1.532 2.287 3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.181 0.897 1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.302 0.388 2.861 1.00 0.00 H new ATOM 184 N GLN A 44 -1.647 2.525 3.374 1.00 0.00 N ATOM 185 CA GLN A 44 -3.039 2.980 3.640 1.00 0.00 C ATOM 186 C GLN A 44 -3.613 3.623 2.378 1.00 0.00 C ATOM 187 O GLN A 44 -4.784 3.494 2.077 1.00 0.00 O ATOM 188 CB GLN A 44 -2.915 4.013 4.761 1.00 0.00 C ATOM 189 CG GLN A 44 -4.312 4.436 5.219 1.00 0.00 C ATOM 190 CD GLN A 44 -4.194 5.478 6.334 1.00 0.00 C ATOM 191 OE1 GLN A 44 -3.112 5.753 6.813 1.00 0.00 O ATOM 192 NE2 GLN A 44 -5.270 6.073 6.770 1.00 0.00 N ATOM 0 H GLN A 44 -0.930 2.956 3.958 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.702 2.162 3.921 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.358 3.592 5.598 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.357 4.881 4.410 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.871 4.849 4.379 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.867 3.568 5.576 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.179 5.842 6.368 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.203 6.769 7.513 1.00 0.00 H new ATOM 201 N HIS A 45 -2.791 4.309 1.632 1.00 0.00 N ATOM 202 CA HIS A 45 -3.278 4.955 0.382 1.00 0.00 C ATOM 203 C HIS A 45 -3.846 3.893 -0.561 1.00 0.00 C ATOM 204 O HIS A 45 -4.888 4.073 -1.162 1.00 0.00 O ATOM 205 CB HIS A 45 -2.042 5.617 -0.229 1.00 0.00 C ATOM 206 CG HIS A 45 -2.434 6.356 -1.479 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.302 7.436 -1.456 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.084 6.183 -2.795 1.00 0.00 C ATOM 209 CE1 HIS A 45 -3.444 7.869 -2.722 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.724 7.139 -3.579 1.00 0.00 N ATOM 0 H HIS A 45 -1.801 4.450 1.835 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.073 5.678 0.566 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.594 6.305 0.487 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.290 4.863 -0.461 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.414 5.421 -3.166 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.064 8.705 -3.010 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.658 7.257 -4.590 1.00 0.00 H new ATOM 218 N ILE A 46 -3.171 2.784 -0.691 1.00 0.00 N ATOM 219 CA ILE A 46 -3.672 1.706 -1.591 1.00 0.00 C ATOM 220 C ILE A 46 -5.104 1.325 -1.208 1.00 0.00 C ATOM 221 O ILE A 46 -5.975 1.221 -2.049 1.00 0.00 O ATOM 222 CB ILE A 46 -2.725 0.526 -1.364 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.318 0.901 -1.836 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.222 -0.684 -2.154 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.348 -0.231 -1.489 1.00 0.00 C ATOM 0 H ILE A 46 -2.294 2.577 -0.213 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.692 2.016 -2.636 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.698 0.281 -0.302 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.318 1.078 -2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.998 1.828 -1.360 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.548 -1.525 -1.993 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.224 -0.952 -1.818 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.249 -0.439 -3.216 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.655 0.034 -1.824 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.341 -0.386 -0.410 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.666 -1.148 -1.985 1.00 0.00 H new ATOM 237 N TYR A 47 -5.356 1.120 0.057 1.00 0.00 N ATOM 238 CA TYR A 47 -6.734 0.751 0.493 1.00 0.00 C ATOM 239 C TYR A 47 -7.761 1.667 -0.179 1.00 0.00 C ATOM 240 O TYR A 47 -8.786 1.221 -0.653 1.00 0.00 O ATOM 241 CB TYR A 47 -6.739 0.958 2.009 1.00 0.00 C ATOM 242 CG TYR A 47 -8.067 0.512 2.575 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.277 -0.834 2.893 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.089 1.448 2.784 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.508 -1.247 3.417 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.319 1.035 3.309 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.528 -0.313 3.626 1.00 0.00 C ATOM 248 OH TYR A 47 -11.742 -0.720 4.143 1.00 0.00 O ATOM 0 H TYR A 47 -4.668 1.192 0.807 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.995 -0.272 0.222 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.928 0.391 2.467 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.566 2.008 2.244 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.489 -1.555 2.734 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.928 2.488 2.540 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.670 -2.287 3.660 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.107 1.756 3.470 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.338 0.053 4.226 1.00 0.00 H new ATOM 258 N GLU A 48 -7.492 2.944 -0.223 1.00 0.00 N ATOM 259 CA GLU A 48 -8.454 3.884 -0.866 1.00 0.00 C ATOM 260 C GLU A 48 -8.577 3.570 -2.359 1.00 0.00 C ATOM 261 O GLU A 48 -9.647 3.642 -2.934 1.00 0.00 O ATOM 262 CB GLU A 48 -7.849 5.273 -0.661 1.00 0.00 C ATOM 263 CG GLU A 48 -7.862 5.621 0.829 1.00 0.00 C ATOM 264 CD GLU A 48 -9.302 5.619 1.344 1.00 0.00 C ATOM 265 OE1 GLU A 48 -10.205 5.670 0.523 1.00 0.00 O ATOM 266 OE2 GLU A 48 -9.479 5.567 2.549 1.00 0.00 O ATOM 0 H GLU A 48 -6.650 3.376 0.157 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.454 3.808 -0.439 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.828 5.296 -1.042 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.416 6.015 -1.223 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.265 4.899 1.386 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.410 6.600 0.988 1.00 0.00 H new ATOM 273 N THR A 49 -7.490 3.220 -2.992 1.00 0.00 N ATOM 274 CA THR A 49 -7.543 2.902 -4.448 1.00 0.00 C ATOM 275 C THR A 49 -8.475 1.714 -4.697 1.00 0.00 C ATOM 276 O THR A 49 -9.339 1.760 -5.551 1.00 0.00 O ATOM 277 CB THR A 49 -6.104 2.545 -4.826 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.253 3.643 -4.528 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.028 2.231 -6.320 1.00 0.00 C ATOM 0 H THR A 49 -6.568 3.141 -2.564 1.00 0.00 H new ATOM 0 HA THR A 49 -7.926 3.733 -5.040 1.00 0.00 H new ATOM 0 HB THR A 49 -5.786 1.671 -4.258 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.330 3.416 -4.768 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.002 1.977 -6.587 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.681 1.389 -6.549 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.346 3.103 -6.892 1.00 0.00 H new ATOM 287 N TYR A 50 -8.310 0.652 -3.957 1.00 0.00 N ATOM 288 CA TYR A 50 -9.191 -0.533 -4.154 1.00 0.00 C ATOM 289 C TYR A 50 -10.580 -0.258 -3.574 1.00 0.00 C ATOM 290 O TYR A 50 -11.557 -0.869 -3.961 1.00 0.00 O ATOM 291 CB TYR A 50 -8.506 -1.669 -3.393 1.00 0.00 C ATOM 292 CG TYR A 50 -7.291 -2.134 -4.163 1.00 0.00 C ATOM 293 CD1 TYR A 50 -6.067 -1.472 -4.008 1.00 0.00 C ATOM 294 CD2 TYR A 50 -7.389 -3.228 -5.033 1.00 0.00 C ATOM 295 CE1 TYR A 50 -4.941 -1.902 -4.723 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.263 -3.658 -5.747 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.040 -2.995 -5.592 1.00 0.00 C ATOM 298 OH TYR A 50 -3.931 -3.419 -6.295 1.00 0.00 O ATOM 0 H TYR A 50 -7.605 0.554 -3.226 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.328 -0.776 -5.208 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.212 -1.330 -2.400 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.200 -2.498 -3.254 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.991 -0.629 -3.337 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -8.332 -3.740 -5.153 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.997 -1.390 -4.604 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.339 -4.501 -6.417 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.171 -4.189 -6.851 1.00 0.00 H new ATOM 308 N GLY A 51 -10.678 0.660 -2.651 1.00 0.00 N ATOM 309 CA GLY A 51 -12.004 0.974 -2.050 1.00 0.00 C ATOM 310 C GLY A 51 -12.540 -0.261 -1.325 1.00 0.00 C ATOM 311 O GLY A 51 -12.517 -0.332 -0.113 1.00 0.00 O ATOM 0 H GLY A 51 -9.897 1.206 -2.288 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.911 1.807 -1.353 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -12.703 1.285 -2.827 1.00 0.00 H new HETATM 315 N NH2 A 52 -13.029 -1.248 -2.026 1.00 0.00 N TER 318 NH2 A 52