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=-0.0084) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 45 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-8!) 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 5.693 13.941 -5.755 1.00 0.00 C HETATM 2 O ACE A 33 5.088 14.910 -5.340 1.00 0.00 O HETATM 3 CH3 ACE A 33 7.207 13.983 -5.970 1.00 0.00 C HETATM 0 H1 ACE A 33 7.684 13.226 -5.347 1.00 0.00 H new HETATM 0 H2 ACE A 33 7.431 13.784 -7.018 1.00 0.00 H new HETATM 0 H3 ACE A 33 7.586 14.968 -5.698 1.00 0.00 H new ATOM 7 N PHE A 34 5.075 12.826 -6.034 1.00 0.00 N ATOM 8 CA PHE A 34 3.600 12.723 -5.845 1.00 0.00 C ATOM 9 C PHE A 34 3.250 12.797 -4.357 1.00 0.00 C ATOM 10 O PHE A 34 3.963 12.273 -3.525 1.00 0.00 O ATOM 11 CB PHE A 34 3.224 11.356 -6.417 1.00 0.00 C ATOM 12 CG PHE A 34 2.900 11.494 -7.885 1.00 0.00 C ATOM 13 CD1 PHE A 34 3.914 11.807 -8.799 1.00 0.00 C ATOM 14 CD2 PHE A 34 1.586 11.310 -8.331 1.00 0.00 C ATOM 15 CE1 PHE A 34 3.612 11.936 -10.160 1.00 0.00 C ATOM 16 CE2 PHE A 34 1.285 11.439 -9.692 1.00 0.00 C ATOM 17 CZ PHE A 34 2.298 11.751 -10.607 1.00 0.00 C ATOM 0 H PHE A 34 5.528 11.982 -6.385 1.00 0.00 H new ATOM 0 HA PHE A 34 3.063 13.534 -6.337 1.00 0.00 H new ATOM 0 HB2 PHE A 34 4.047 10.654 -6.280 1.00 0.00 H new ATOM 0 HB3 PHE A 34 2.366 10.950 -5.881 1.00 0.00 H new ATOM 0 HD1 PHE A 34 4.928 11.949 -8.454 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.805 11.069 -7.625 1.00 0.00 H new ATOM 0 HE1 PHE A 34 4.393 12.178 -10.866 1.00 0.00 H new ATOM 0 HE2 PHE A 34 0.271 11.298 -10.036 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.066 11.849 -11.657 1.00 0.00 H new ATOM 27 N PRO A 35 2.153 13.447 -4.073 1.00 0.00 N ATOM 28 CA PRO A 35 1.734 13.564 -2.653 1.00 0.00 C ATOM 29 C PRO A 35 1.765 12.188 -1.983 1.00 0.00 C ATOM 30 O PRO A 35 1.568 11.174 -2.625 1.00 0.00 O ATOM 31 CB PRO A 35 0.307 14.097 -2.730 1.00 0.00 C ATOM 32 CG PRO A 35 -0.188 13.669 -4.071 1.00 0.00 C ATOM 33 CD PRO A 35 1.010 13.619 -4.982 1.00 0.00 C ATOM 0 HA PRO A 35 2.386 14.211 -2.067 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -0.312 13.688 -1.931 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.284 15.182 -2.628 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.669 12.693 -4.012 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.933 14.369 -4.450 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.937 12.793 -5.690 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.102 14.533 -5.568 1.00 0.00 H new ATOM 41 N ARG A 36 2.008 12.138 -0.703 1.00 0.00 N ATOM 42 CA ARG A 36 2.049 10.818 -0.014 1.00 0.00 C ATOM 43 C ARG A 36 0.699 10.114 -0.153 1.00 0.00 C ATOM 44 O ARG A 36 0.625 8.903 -0.227 1.00 0.00 O ATOM 45 CB ARG A 36 2.346 11.129 1.453 1.00 0.00 C ATOM 46 CG ARG A 36 2.278 9.836 2.275 1.00 0.00 C ATOM 47 CD ARG A 36 2.994 8.704 1.528 1.00 0.00 C ATOM 48 NE ARG A 36 2.808 7.502 2.390 1.00 0.00 N ATOM 49 CZ ARG A 36 3.426 7.416 3.537 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.305 8.321 3.877 1.00 0.00 N ATOM 51 NH2 ARG A 36 3.169 6.425 4.345 1.00 0.00 N ATOM 0 H ARG A 36 2.179 12.948 -0.107 1.00 0.00 H new ATOM 0 HA ARG A 36 2.802 10.156 -0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.334 11.581 1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.627 11.853 1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.741 9.990 3.250 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.238 9.564 2.455 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.566 8.551 0.538 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.051 8.930 1.387 1.00 0.00 H new ATOM 0 HE ARG A 36 2.197 6.745 2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.509 9.096 3.246 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.787 8.252 4.773 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.485 5.716 4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.652 6.359 5.241 1.00 0.00 H new ATOM 65 N ILE A 37 -0.370 10.861 -0.202 1.00 0.00 N ATOM 66 CA ILE A 37 -1.706 10.220 -0.351 1.00 0.00 C ATOM 67 C ILE A 37 -1.651 9.232 -1.513 1.00 0.00 C ATOM 68 O ILE A 37 -2.394 8.273 -1.565 1.00 0.00 O ATOM 69 CB ILE A 37 -2.669 11.368 -0.656 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.703 12.336 0.528 1.00 0.00 C ATOM 71 CG2 ILE A 37 -4.071 10.806 -0.897 1.00 0.00 C ATOM 72 CD1 ILE A 37 -3.549 13.559 0.162 1.00 0.00 C ATOM 0 H ILE A 37 -0.376 11.879 -0.146 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.019 9.670 0.536 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.332 11.898 -1.547 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.120 11.841 1.405 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.691 12.645 0.788 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.758 11.624 -1.114 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -4.047 10.118 -1.742 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.408 10.276 -0.007 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.574 14.250 1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.112 14.058 -0.703 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.564 13.241 -0.077 1.00 0.00 H new ATOM 84 N TRP A 38 -0.759 9.458 -2.438 1.00 0.00 N ATOM 85 CA TRP A 38 -0.635 8.526 -3.592 1.00 0.00 C ATOM 86 C TRP A 38 -0.108 7.178 -3.100 1.00 0.00 C ATOM 87 O TRP A 38 -0.516 6.132 -3.565 1.00 0.00 O ATOM 88 CB TRP A 38 0.371 9.189 -4.535 1.00 0.00 C ATOM 89 CG TRP A 38 0.439 8.418 -5.815 1.00 0.00 C ATOM 90 CD1 TRP A 38 1.390 7.509 -6.124 1.00 0.00 C ATOM 91 CD2 TRP A 38 -0.463 8.472 -6.958 1.00 0.00 C ATOM 92 NE1 TRP A 38 1.131 7.001 -7.384 1.00 0.00 N ATOM 93 CE2 TRP A 38 0.000 7.562 -7.940 1.00 0.00 C ATOM 94 CE3 TRP A 38 -1.625 9.213 -7.238 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -0.667 7.395 -9.154 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -2.298 9.046 -8.460 1.00 0.00 C ATOM 97 CH2 TRP A 38 -1.820 8.139 -9.416 1.00 0.00 C ATOM 0 H TRP A 38 -0.112 10.247 -2.444 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.587 8.342 -4.090 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.075 10.219 -4.734 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.355 9.225 -4.067 1.00 0.00 H new ATOM 0 HD1 TRP A 38 2.217 7.225 -5.490 1.00 0.00 H new ATOM 0 HE1 TRP A 38 1.706 6.297 -7.846 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.002 9.915 -6.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -0.294 6.695 -9.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.190 9.620 -8.664 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -2.342 8.016 -10.353 1.00 0.00 H new ATOM 108 N LEU A 39 0.791 7.194 -2.150 1.00 0.00 N ATOM 109 CA LEU A 39 1.331 5.912 -1.620 1.00 0.00 C ATOM 110 C LEU A 39 0.206 5.124 -0.950 1.00 0.00 C ATOM 111 O LEU A 39 0.170 3.910 -0.993 1.00 0.00 O ATOM 112 CB LEU A 39 2.389 6.320 -0.595 1.00 0.00 C ATOM 113 CG LEU A 39 3.136 5.075 -0.113 1.00 0.00 C ATOM 114 CD1 LEU A 39 3.980 4.512 -1.258 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.047 5.448 1.058 1.00 0.00 C ATOM 0 H LEU A 39 1.172 8.038 -1.721 1.00 0.00 H new ATOM 0 HA LEU A 39 1.752 5.278 -2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.088 7.028 -1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.918 6.825 0.249 1.00 0.00 H new ATOM 0 HG LEU A 39 2.417 4.323 0.212 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.513 3.625 -0.915 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.331 4.246 -2.092 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.699 5.264 -1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.579 4.561 1.402 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.766 6.200 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.445 5.849 1.874 1.00 0.00 H new ATOM 127 N HIS A 40 -0.717 5.813 -0.339 1.00 0.00 N ATOM 128 CA HIS A 40 -1.851 5.116 0.328 1.00 0.00 C ATOM 129 C HIS A 40 -2.678 4.366 -0.716 1.00 0.00 C ATOM 130 O HIS A 40 -3.189 3.292 -0.467 1.00 0.00 O ATOM 131 CB HIS A 40 -2.676 6.231 0.976 1.00 0.00 C ATOM 132 CG HIS A 40 -3.817 5.624 1.747 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.618 4.861 2.886 1.00 0.00 N ATOM 134 CD2 HIS A 40 -5.177 5.662 1.554 1.00 0.00 C ATOM 135 CE1 HIS A 40 -4.827 4.472 3.331 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.812 4.934 2.556 1.00 0.00 N ATOM 0 H HIS A 40 -0.735 6.831 -0.273 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.520 4.383 1.063 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.048 6.824 1.641 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.058 6.907 0.211 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.677 6.178 0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.982 3.861 4.208 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.814 4.785 2.673 1.00 0.00 H new ATOM 144 N ASN A 41 -2.805 4.925 -1.888 1.00 0.00 N ATOM 145 CA ASN A 41 -3.590 4.248 -2.959 1.00 0.00 C ATOM 146 C ASN A 41 -2.944 2.904 -3.302 1.00 0.00 C ATOM 147 O ASN A 41 -3.618 1.940 -3.611 1.00 0.00 O ATOM 148 CB ASN A 41 -3.526 5.196 -4.157 1.00 0.00 C ATOM 149 CG ASN A 41 -4.514 4.731 -5.229 1.00 0.00 C ATOM 150 OD1 ASN A 41 -5.707 4.699 -5.000 1.00 0.00 O ATOM 151 ND2 ASN A 41 -4.066 4.369 -6.400 1.00 0.00 N ATOM 0 H ASN A 41 -2.398 5.823 -2.151 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.618 4.045 -2.659 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.765 6.212 -3.843 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.515 5.217 -4.564 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.717 4.060 -7.122 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.065 4.395 -6.594 1.00 0.00 H new ATOM 158 N LEU A 42 -1.642 2.832 -3.245 1.00 0.00 N ATOM 159 CA LEU A 42 -0.953 1.550 -3.562 1.00 0.00 C ATOM 160 C LEU A 42 -1.452 0.449 -2.625 1.00 0.00 C ATOM 161 O LEU A 42 -1.588 -0.696 -3.011 1.00 0.00 O ATOM 162 CB LEU A 42 0.533 1.827 -3.323 1.00 0.00 C ATOM 163 CG LEU A 42 0.986 2.985 -4.215 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.498 3.171 -4.077 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.642 2.671 -5.673 1.00 0.00 C ATOM 0 H LEU A 42 -1.026 3.605 -2.993 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.142 1.216 -4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.704 2.073 -2.275 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.120 0.935 -3.541 1.00 0.00 H new ATOM 0 HG LEU A 42 0.477 3.900 -3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.823 3.996 -4.712 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.744 3.394 -3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.006 2.256 -4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.965 3.496 -6.309 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.151 1.757 -5.978 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.435 2.537 -5.772 1.00 0.00 H new ATOM 177 N GLY A 43 -1.733 0.788 -1.396 1.00 0.00 N ATOM 178 CA GLY A 43 -2.229 -0.235 -0.437 1.00 0.00 C ATOM 179 C GLY A 43 -3.464 -0.918 -1.027 1.00 0.00 C ATOM 180 O GLY A 43 -3.763 -2.055 -0.720 1.00 0.00 O ATOM 0 H GLY A 43 -1.640 1.730 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.451 -0.972 -0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.477 0.232 0.516 1.00 0.00 H new ATOM 184 N GLN A 44 -4.180 -0.234 -1.879 1.00 0.00 N ATOM 185 CA GLN A 44 -5.390 -0.848 -2.493 1.00 0.00 C ATOM 186 C GLN A 44 -5.005 -2.142 -3.210 1.00 0.00 C ATOM 187 O GLN A 44 -5.758 -3.094 -3.244 1.00 0.00 O ATOM 188 CB GLN A 44 -5.902 0.191 -3.491 1.00 0.00 C ATOM 189 CG GLN A 44 -7.259 -0.256 -4.039 1.00 0.00 C ATOM 190 CD GLN A 44 -7.781 0.790 -5.028 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.213 1.855 -5.160 1.00 0.00 O ATOM 192 NE2 GLN A 44 -8.846 0.527 -5.734 1.00 0.00 N ATOM 0 H GLN A 44 -3.979 0.721 -2.175 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.150 -1.103 -1.754 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.996 1.162 -3.006 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.189 0.310 -4.307 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.163 -1.223 -4.533 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.968 -0.385 -3.222 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.323 -0.368 -5.623 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.201 1.216 -6.397 1.00 0.00 H new ATOM 201 N HIS A 45 -3.832 -2.182 -3.781 1.00 0.00 N ATOM 202 CA HIS A 45 -3.394 -3.416 -4.493 1.00 0.00 C ATOM 203 C HIS A 45 -3.340 -4.592 -3.515 1.00 0.00 C ATOM 204 O HIS A 45 -3.643 -5.716 -3.862 1.00 0.00 O ATOM 205 CB HIS A 45 -1.996 -3.094 -5.022 1.00 0.00 C ATOM 206 CG HIS A 45 -2.085 -1.989 -6.038 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.124 -0.652 -5.675 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.144 -2.007 -7.410 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.202 0.074 -6.805 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.217 -0.702 -7.892 1.00 0.00 N ATOM 0 H HIS A 45 -3.159 -1.415 -3.785 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.076 -3.697 -5.295 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.345 -2.795 -4.200 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.553 -3.982 -5.473 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.135 -2.897 -8.022 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.247 1.153 -6.830 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.270 -0.403 -8.866 1.00 0.00 H new ATOM 218 N ILE A 46 -2.958 -4.341 -2.292 1.00 0.00 N ATOM 219 CA ILE A 46 -2.887 -5.443 -1.290 1.00 0.00 C ATOM 220 C ILE A 46 -4.295 -5.929 -0.941 1.00 0.00 C ATOM 221 O ILE A 46 -4.540 -7.109 -0.794 1.00 0.00 O ATOM 222 CB ILE A 46 -2.214 -4.824 -0.064 1.00 0.00 C ATOM 223 CG1 ILE A 46 -0.824 -4.311 -0.447 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.083 -5.882 1.033 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.213 -3.563 0.740 1.00 0.00 C ATOM 0 H ILE A 46 -2.692 -3.420 -1.943 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.336 -6.306 -1.664 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.818 -3.994 0.301 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.183 -5.145 -0.734 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.894 -3.650 -1.311 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.603 -5.442 1.907 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.073 -6.247 1.307 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.479 -6.712 0.667 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.777 -3.197 0.469 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.851 -2.720 1.006 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.129 -4.238 1.592 1.00 0.00 H new ATOM 237 N TYR A 47 -5.221 -5.021 -0.810 1.00 0.00 N ATOM 238 CA TYR A 47 -6.616 -5.421 -0.471 1.00 0.00 C ATOM 239 C TYR A 47 -7.252 -6.163 -1.647 1.00 0.00 C ATOM 240 O TYR A 47 -8.108 -7.007 -1.474 1.00 0.00 O ATOM 241 CB TYR A 47 -7.350 -4.105 -0.210 1.00 0.00 C ATOM 242 CG TYR A 47 -6.763 -3.436 1.010 1.00 0.00 C ATOM 243 CD1 TYR A 47 -7.016 -3.956 2.284 1.00 0.00 C ATOM 244 CD2 TYR A 47 -5.962 -2.297 0.865 1.00 0.00 C ATOM 245 CE1 TYR A 47 -6.470 -3.336 3.414 1.00 0.00 C ATOM 246 CE2 TYR A 47 -5.416 -1.677 1.995 1.00 0.00 C ATOM 247 CZ TYR A 47 -5.670 -2.197 3.270 1.00 0.00 C ATOM 248 OH TYR A 47 -5.131 -1.586 4.383 1.00 0.00 O ATOM 0 H TYR A 47 -5.073 -4.018 -0.923 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.658 -6.091 0.388 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.262 -3.449 -1.076 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -8.413 -4.293 -0.059 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.633 -4.836 2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.765 -1.897 -0.119 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.666 -3.737 4.397 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.799 -0.798 1.883 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.601 -0.810 4.106 1.00 0.00 H new ATOM 258 N GLU A 48 -6.838 -5.852 -2.844 1.00 0.00 N ATOM 259 CA GLU A 48 -7.417 -6.537 -4.034 1.00 0.00 C ATOM 260 C GLU A 48 -6.978 -8.004 -4.069 1.00 0.00 C ATOM 261 O GLU A 48 -7.531 -8.810 -4.791 1.00 0.00 O ATOM 262 CB GLU A 48 -6.856 -5.780 -5.237 1.00 0.00 C ATOM 263 CG GLU A 48 -7.445 -6.360 -6.524 1.00 0.00 C ATOM 264 CD GLU A 48 -6.701 -5.783 -7.731 1.00 0.00 C ATOM 265 OE1 GLU A 48 -5.764 -5.033 -7.520 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.083 -6.104 -8.845 1.00 0.00 O ATOM 0 H GLU A 48 -6.124 -5.153 -3.050 1.00 0.00 H new ATOM 0 HA GLU A 48 -8.507 -6.534 -4.022 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.099 -4.720 -5.159 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.769 -5.858 -5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.361 -7.447 -6.517 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.507 -6.122 -6.590 1.00 0.00 H new ATOM 273 N THR A 49 -5.986 -8.355 -3.296 1.00 0.00 N ATOM 274 CA THR A 49 -5.512 -9.768 -3.289 1.00 0.00 C ATOM 275 C THR A 49 -6.518 -10.664 -2.561 1.00 0.00 C ATOM 276 O THR A 49 -6.811 -11.761 -2.993 1.00 0.00 O ATOM 277 CB THR A 49 -4.180 -9.735 -2.537 1.00 0.00 C ATOM 278 OG1 THR A 49 -3.297 -8.827 -3.181 1.00 0.00 O ATOM 279 CG2 THR A 49 -3.562 -11.134 -2.529 1.00 0.00 C ATOM 0 H THR A 49 -5.484 -7.725 -2.670 1.00 0.00 H new ATOM 0 HA THR A 49 -5.403 -10.170 -4.296 1.00 0.00 H new ATOM 0 HB THR A 49 -4.349 -9.410 -1.510 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.444 -8.803 -2.700 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.613 -11.110 -1.993 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.241 -11.829 -2.034 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.391 -11.462 -3.554 1.00 0.00 H new ATOM 287 N TYR A 50 -7.049 -10.208 -1.459 1.00 0.00 N ATOM 288 CA TYR A 50 -8.034 -11.040 -0.710 1.00 0.00 C ATOM 289 C TYR A 50 -9.439 -10.845 -1.293 1.00 0.00 C ATOM 290 O TYR A 50 -10.336 -11.630 -1.053 1.00 0.00 O ATOM 291 CB TYR A 50 -7.958 -10.539 0.738 1.00 0.00 C ATOM 292 CG TYR A 50 -8.819 -9.308 0.911 1.00 0.00 C ATOM 293 CD1 TYR A 50 -10.200 -9.444 1.098 1.00 0.00 C ATOM 294 CD2 TYR A 50 -8.239 -8.035 0.880 1.00 0.00 C ATOM 295 CE1 TYR A 50 -11.001 -8.307 1.256 1.00 0.00 C ATOM 296 CE2 TYR A 50 -9.039 -6.898 1.039 1.00 0.00 C ATOM 297 CZ TYR A 50 -10.421 -7.034 1.226 1.00 0.00 C ATOM 298 OH TYR A 50 -11.209 -5.912 1.381 1.00 0.00 O ATOM 0 H TYR A 50 -6.844 -9.298 -1.046 1.00 0.00 H new ATOM 0 HA TYR A 50 -7.817 -12.106 -0.775 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.290 -11.322 1.419 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -6.925 -10.308 0.997 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -10.647 -10.427 1.120 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.174 -7.930 0.733 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -12.066 -8.412 1.401 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.591 -5.915 1.018 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.648 -5.110 1.336 1.00 0.00 H new ATOM 308 N GLY A 51 -9.636 -9.803 -2.052 1.00 0.00 N ATOM 309 CA GLY A 51 -10.980 -9.553 -2.647 1.00 0.00 C ATOM 310 C GLY A 51 -11.115 -10.340 -3.951 1.00 0.00 C ATOM 311 O GLY A 51 -10.642 -11.453 -4.060 1.00 0.00 O ATOM 0 H GLY A 51 -8.923 -9.112 -2.287 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.760 -9.852 -1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.113 -8.488 -2.837 1.00 0.00 H new HETATM 315 N NH2 A 52 -11.750 -9.802 -4.957 1.00 0.00 N TER 318 NH2 A 52