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=-0.12) USER MOD Single : A 41 ASN : amide:sc= -1.4! C(o=-1.4!,f=-8.1!) USER MOD Single : A 44 GLN : amide:sc= -2.02! C(o=-2!,f=-4.8!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0069) 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 12.175 13.821 8.211 1.00 0.00 C HETATM 2 O ACE A 33 12.797 13.331 9.132 1.00 0.00 O HETATM 3 CH3 ACE A 33 12.732 15.003 7.414 1.00 0.00 C HETATM 0 H1 ACE A 33 12.834 14.720 6.366 1.00 0.00 H new HETATM 0 H2 ACE A 33 12.051 15.850 7.496 1.00 0.00 H new HETATM 0 H3 ACE A 33 13.708 15.282 7.811 1.00 0.00 H new ATOM 7 N PHE A 34 11.006 13.358 7.861 1.00 0.00 N ATOM 8 CA PHE A 34 10.408 12.206 8.598 1.00 0.00 C ATOM 9 C PHE A 34 10.061 11.078 7.622 1.00 0.00 C ATOM 10 O PHE A 34 8.919 10.915 7.242 1.00 0.00 O ATOM 11 CB PHE A 34 9.139 12.765 9.243 1.00 0.00 C ATOM 12 CG PHE A 34 9.411 13.102 10.690 1.00 0.00 C ATOM 13 CD1 PHE A 34 10.414 14.020 11.020 1.00 0.00 C ATOM 14 CD2 PHE A 34 8.656 12.497 11.703 1.00 0.00 C ATOM 15 CE1 PHE A 34 10.665 14.333 12.361 1.00 0.00 C ATOM 16 CE2 PHE A 34 8.906 12.810 13.045 1.00 0.00 C ATOM 17 CZ PHE A 34 9.910 13.728 13.374 1.00 0.00 C ATOM 0 H PHE A 34 10.439 13.726 7.097 1.00 0.00 H new ATOM 0 HA PHE A 34 11.091 11.788 9.337 1.00 0.00 H new ATOM 0 HB2 PHE A 34 8.809 13.655 8.708 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.333 12.035 9.175 1.00 0.00 H new ATOM 0 HD1 PHE A 34 10.995 14.488 10.239 1.00 0.00 H new ATOM 0 HD2 PHE A 34 7.881 11.789 11.449 1.00 0.00 H new ATOM 0 HE1 PHE A 34 11.440 15.041 12.615 1.00 0.00 H new ATOM 0 HE2 PHE A 34 8.324 12.343 13.826 1.00 0.00 H new ATOM 0 HZ PHE A 34 10.103 13.970 14.409 1.00 0.00 H new ATOM 27 N PRO A 35 11.067 10.335 7.247 1.00 0.00 N ATOM 28 CA PRO A 35 10.826 9.213 6.299 1.00 0.00 C ATOM 29 C PRO A 35 9.755 8.267 6.850 1.00 0.00 C ATOM 30 O PRO A 35 9.131 7.527 6.117 1.00 0.00 O ATOM 31 CB PRO A 35 12.176 8.508 6.209 1.00 0.00 C ATOM 32 CG PRO A 35 12.866 8.843 7.489 1.00 0.00 C ATOM 33 CD PRO A 35 12.380 10.208 7.900 1.00 0.00 C ATOM 0 HA PRO A 35 10.466 9.551 5.327 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.053 7.431 6.096 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.748 8.856 5.349 1.00 0.00 H new ATOM 0 HG2 PRO A 35 12.637 8.104 8.257 1.00 0.00 H new ATOM 0 HG3 PRO A 35 13.948 8.841 7.357 1.00 0.00 H new ATOM 0 HD2 PRO A 35 12.296 10.291 8.984 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.065 10.990 7.573 1.00 0.00 H new ATOM 41 N ARG A 36 9.539 8.284 8.136 1.00 0.00 N ATOM 42 CA ARG A 36 8.512 7.381 8.735 1.00 0.00 C ATOM 43 C ARG A 36 7.144 7.622 8.089 1.00 0.00 C ATOM 44 O ARG A 36 6.397 6.698 7.835 1.00 0.00 O ATOM 45 CB ARG A 36 8.477 7.752 10.217 1.00 0.00 C ATOM 46 CG ARG A 36 9.820 7.401 10.860 1.00 0.00 C ATOM 47 CD ARG A 36 9.750 7.666 12.366 1.00 0.00 C ATOM 48 NE ARG A 36 11.141 7.453 12.856 1.00 0.00 N ATOM 49 CZ ARG A 36 11.753 8.401 13.512 1.00 0.00 C ATOM 50 NH1 ARG A 36 12.263 9.416 12.870 1.00 0.00 N ATOM 51 NH2 ARG A 36 11.856 8.331 14.811 1.00 0.00 N ATOM 0 H ARG A 36 10.029 8.884 8.800 1.00 0.00 H new ATOM 0 HA ARG A 36 8.751 6.329 8.581 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.273 8.817 10.332 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.670 7.217 10.718 1.00 0.00 H new ATOM 0 HG2 ARG A 36 10.061 6.354 10.675 1.00 0.00 H new ATOM 0 HG3 ARG A 36 10.616 7.996 10.412 1.00 0.00 H new ATOM 0 HD2 ARG A 36 9.409 8.680 12.574 1.00 0.00 H new ATOM 0 HD3 ARG A 36 9.050 6.988 12.855 1.00 0.00 H new ATOM 0 HE ARG A 36 11.615 6.567 12.679 1.00 0.00 H new ATOM 0 HH11 ARG A 36 12.184 9.469 11.854 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.741 10.156 13.384 1.00 0.00 H new ATOM 0 HH21 ARG A 36 11.459 7.536 15.312 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.334 9.071 15.325 1.00 0.00 H new ATOM 65 N ILE A 37 6.809 8.854 7.825 1.00 0.00 N ATOM 66 CA ILE A 37 5.486 9.147 7.201 1.00 0.00 C ATOM 67 C ILE A 37 5.347 8.393 5.879 1.00 0.00 C ATOM 68 O ILE A 37 4.260 8.057 5.456 1.00 0.00 O ATOM 69 CB ILE A 37 5.487 10.660 6.961 1.00 0.00 C ATOM 70 CG1 ILE A 37 4.094 11.114 6.498 1.00 0.00 C ATOM 71 CG2 ILE A 37 6.532 11.006 5.896 1.00 0.00 C ATOM 72 CD1 ILE A 37 3.810 10.600 5.082 1.00 0.00 C ATOM 0 H ILE A 37 7.392 9.670 8.013 1.00 0.00 H new ATOM 0 HA ILE A 37 4.653 8.836 7.832 1.00 0.00 H new ATOM 0 HB ILE A 37 5.736 11.175 7.889 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.335 10.742 7.186 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.034 12.202 6.516 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.534 12.082 5.724 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.518 10.691 6.238 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.289 10.491 4.967 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.820 10.929 4.767 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.559 10.994 4.395 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.849 9.511 5.076 1.00 0.00 H new ATOM 84 N TRP A 38 6.439 8.128 5.219 1.00 0.00 N ATOM 85 CA TRP A 38 6.359 7.404 3.920 1.00 0.00 C ATOM 86 C TRP A 38 6.647 5.914 4.109 1.00 0.00 C ATOM 87 O TRP A 38 7.431 5.527 4.950 1.00 0.00 O ATOM 88 CB TRP A 38 7.420 8.062 3.043 1.00 0.00 C ATOM 89 CG TRP A 38 6.783 9.188 2.303 1.00 0.00 C ATOM 90 CD1 TRP A 38 7.154 10.487 2.376 1.00 0.00 C ATOM 91 CD2 TRP A 38 5.654 9.133 1.392 1.00 0.00 C ATOM 92 NE1 TRP A 38 6.322 11.234 1.560 1.00 0.00 N ATOM 93 CE2 TRP A 38 5.380 10.442 0.933 1.00 0.00 C ATOM 94 CE3 TRP A 38 4.849 8.081 0.925 1.00 0.00 C ATOM 95 CZ2 TRP A 38 4.339 10.699 0.039 1.00 0.00 C ATOM 96 CZ3 TRP A 38 3.803 8.335 0.026 1.00 0.00 C ATOM 97 CH2 TRP A 38 3.547 9.641 -0.415 1.00 0.00 C ATOM 0 H TRP A 38 7.380 8.380 5.521 1.00 0.00 H new ATOM 0 HA TRP A 38 5.366 7.464 3.474 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.245 8.428 3.655 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.838 7.337 2.345 1.00 0.00 H new ATOM 0 HD1 TRP A 38 7.965 10.877 2.973 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.395 12.244 1.437 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.036 7.071 1.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 4.147 11.707 -0.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 3.191 7.519 -0.329 1.00 0.00 H new ATOM 0 HH2 TRP A 38 2.738 9.829 -1.105 1.00 0.00 H new ATOM 108 N LEU A 39 6.002 5.082 3.331 1.00 0.00 N ATOM 109 CA LEU A 39 6.206 3.601 3.437 1.00 0.00 C ATOM 110 C LEU A 39 5.555 3.041 4.711 1.00 0.00 C ATOM 111 O LEU A 39 4.894 2.022 4.672 1.00 0.00 O ATOM 112 CB LEU A 39 7.722 3.389 3.454 1.00 0.00 C ATOM 113 CG LEU A 39 8.359 4.182 2.312 1.00 0.00 C ATOM 114 CD1 LEU A 39 9.863 3.901 2.269 1.00 0.00 C ATOM 115 CD2 LEU A 39 7.725 3.756 0.986 1.00 0.00 C ATOM 0 H LEU A 39 5.333 5.368 2.616 1.00 0.00 H new ATOM 0 HA LEU A 39 5.740 3.076 2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.135 3.712 4.410 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.953 2.329 3.349 1.00 0.00 H new ATOM 0 HG LEU A 39 8.194 5.247 2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 39 10.316 4.467 1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.316 4.200 3.214 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.030 2.836 2.107 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.177 4.319 0.169 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.893 2.691 0.828 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.654 3.954 1.015 1.00 0.00 H new ATOM 127 N HIS A 40 5.723 3.684 5.836 1.00 0.00 N ATOM 128 CA HIS A 40 5.098 3.160 7.086 1.00 0.00 C ATOM 129 C HIS A 40 3.578 3.070 6.920 1.00 0.00 C ATOM 130 O HIS A 40 2.950 2.125 7.355 1.00 0.00 O ATOM 131 CB HIS A 40 5.460 4.176 8.166 1.00 0.00 C ATOM 132 CG HIS A 40 4.957 3.691 9.499 1.00 0.00 C ATOM 133 ND1 HIS A 40 3.732 4.085 10.015 1.00 0.00 N ATOM 134 CD2 HIS A 40 5.500 2.843 10.432 1.00 0.00 C ATOM 135 CE1 HIS A 40 3.582 3.481 11.208 1.00 0.00 C ATOM 136 NE2 HIS A 40 4.631 2.712 11.510 1.00 0.00 N ATOM 0 H HIS A 40 6.262 4.543 5.944 1.00 0.00 H new ATOM 0 HA HIS A 40 5.450 2.159 7.335 1.00 0.00 H new ATOM 0 HB2 HIS A 40 6.540 4.316 8.202 1.00 0.00 H new ATOM 0 HB3 HIS A 40 5.021 5.145 7.930 1.00 0.00 H new ATOM 0 HD2 HIS A 40 6.458 2.352 10.342 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.718 3.603 11.844 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.766 2.150 12.350 1.00 0.00 H new ATOM 144 N ASN A 41 2.981 4.047 6.292 1.00 0.00 N ATOM 145 CA ASN A 41 1.502 4.015 6.098 1.00 0.00 C ATOM 146 C ASN A 41 1.162 4.121 4.609 1.00 0.00 C ATOM 147 O ASN A 41 0.034 4.374 4.236 1.00 0.00 O ATOM 148 CB ASN A 41 0.975 5.236 6.852 1.00 0.00 C ATOM 149 CG ASN A 41 1.402 6.509 6.117 1.00 0.00 C ATOM 150 OD1 ASN A 41 2.210 6.459 5.211 1.00 0.00 O ATOM 151 ND2 ASN A 41 0.890 7.656 6.471 1.00 0.00 N ATOM 0 H ASN A 41 3.452 4.865 5.905 1.00 0.00 H new ATOM 0 HA ASN A 41 1.059 3.088 6.462 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -0.112 5.192 6.924 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.362 5.243 7.871 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.168 8.510 5.987 1.00 0.00 H new ATOM 0 HD22 ASN A 41 0.212 7.699 7.231 1.00 0.00 H new ATOM 158 N LEU A 42 2.130 3.931 3.756 1.00 0.00 N ATOM 159 CA LEU A 42 1.864 4.024 2.292 1.00 0.00 C ATOM 160 C LEU A 42 0.813 2.993 1.876 1.00 0.00 C ATOM 161 O LEU A 42 0.066 3.197 0.941 1.00 0.00 O ATOM 162 CB LEU A 42 3.204 3.722 1.627 1.00 0.00 C ATOM 163 CG LEU A 42 3.103 3.987 0.122 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.422 5.336 -0.120 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.508 4.012 -0.480 1.00 0.00 C ATOM 0 H LEU A 42 3.094 3.715 4.009 1.00 0.00 H new ATOM 0 HA LEU A 42 1.477 5.002 2.005 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.986 4.343 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.484 2.684 1.806 1.00 0.00 H new ATOM 0 HG LEU A 42 2.515 3.198 -0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.352 5.521 -1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.421 5.321 0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.007 6.128 0.347 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.441 4.200 -1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.092 4.802 -0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.994 3.051 -0.310 1.00 0.00 H new ATOM 177 N GLY A 43 0.749 1.887 2.564 1.00 0.00 N ATOM 178 CA GLY A 43 -0.256 0.847 2.206 1.00 0.00 C ATOM 179 C GLY A 43 -1.661 1.439 2.335 1.00 0.00 C ATOM 180 O GLY A 43 -2.590 1.011 1.679 1.00 0.00 O ATOM 0 H GLY A 43 1.348 1.658 3.357 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.088 0.497 1.187 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.151 -0.018 2.861 1.00 0.00 H new ATOM 184 N GLN A 44 -1.822 2.423 3.178 1.00 0.00 N ATOM 185 CA GLN A 44 -3.164 3.049 3.353 1.00 0.00 C ATOM 186 C GLN A 44 -3.529 3.873 2.116 1.00 0.00 C ATOM 187 O GLN A 44 -4.687 4.130 1.848 1.00 0.00 O ATOM 188 CB GLN A 44 -3.018 3.956 4.575 1.00 0.00 C ATOM 189 CG GLN A 44 -2.694 3.107 5.804 1.00 0.00 C ATOM 190 CD GLN A 44 -2.453 4.023 7.005 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.200 5.201 6.844 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.522 3.529 8.211 1.00 0.00 N ATOM 0 H GLN A 44 -1.080 2.821 3.754 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.952 2.308 3.485 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.227 4.687 4.406 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.939 4.515 4.739 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.516 2.423 6.014 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.811 2.496 5.615 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.734 2.540 8.346 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.364 4.131 9.019 1.00 0.00 H new ATOM 201 N HIS A 45 -2.550 4.294 1.365 1.00 0.00 N ATOM 202 CA HIS A 45 -2.837 5.105 0.149 1.00 0.00 C ATOM 203 C HIS A 45 -3.583 4.265 -0.895 1.00 0.00 C ATOM 204 O HIS A 45 -4.559 4.703 -1.470 1.00 0.00 O ATOM 205 CB HIS A 45 -1.463 5.525 -0.376 1.00 0.00 C ATOM 206 CG HIS A 45 -1.633 6.416 -1.573 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.207 7.674 -1.482 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.307 6.247 -2.895 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.209 8.208 -2.717 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.671 7.379 -3.615 1.00 0.00 N ATOM 0 H HIS A 45 -1.562 4.111 1.541 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.472 5.964 0.367 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.909 6.048 0.403 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.880 4.644 -0.645 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.839 5.368 -3.313 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.598 9.187 -2.953 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.553 7.542 -4.615 1.00 0.00 H new ATOM 218 N ILE A 46 -3.133 3.065 -1.144 1.00 0.00 N ATOM 219 CA ILE A 46 -3.821 2.205 -2.152 1.00 0.00 C ATOM 220 C ILE A 46 -5.105 1.615 -1.567 1.00 0.00 C ATOM 221 O ILE A 46 -5.912 1.038 -2.269 1.00 0.00 O ATOM 222 CB ILE A 46 -2.821 1.092 -2.472 1.00 0.00 C ATOM 223 CG1 ILE A 46 -2.752 0.110 -1.298 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.440 1.702 -2.710 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.925 -1.112 -1.704 1.00 0.00 C ATOM 0 H ILE A 46 -2.321 2.643 -0.695 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.109 2.767 -3.040 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.143 0.561 -3.368 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.303 0.594 -0.431 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.757 -0.197 -1.007 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.727 0.910 -2.938 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.489 2.398 -3.547 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.118 2.234 -1.815 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.875 -1.811 -0.869 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.393 -1.600 -2.559 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.917 -0.796 -1.973 1.00 0.00 H new ATOM 237 N TYR A 47 -5.300 1.748 -0.286 1.00 0.00 N ATOM 238 CA TYR A 47 -6.528 1.186 0.341 1.00 0.00 C ATOM 239 C TYR A 47 -7.774 1.863 -0.236 1.00 0.00 C ATOM 240 O TYR A 47 -8.716 1.211 -0.641 1.00 0.00 O ATOM 241 CB TYR A 47 -6.388 1.496 1.829 1.00 0.00 C ATOM 242 CG TYR A 47 -7.666 1.126 2.542 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.806 1.924 2.395 1.00 0.00 C ATOM 244 CD2 TYR A 47 -7.710 -0.016 3.351 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.990 1.582 3.057 1.00 0.00 C ATOM 246 CE2 TYR A 47 -8.894 -0.358 4.013 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.034 0.441 3.867 1.00 0.00 C ATOM 248 OH TYR A 47 -11.202 0.104 4.522 1.00 0.00 O ATOM 0 H TYR A 47 -4.663 2.221 0.354 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.635 0.117 0.156 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.550 0.940 2.250 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.172 2.555 1.972 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.772 2.804 1.770 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.830 -0.632 3.464 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.870 2.198 2.943 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.928 -1.239 4.637 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.061 -0.716 5.041 1.00 0.00 H new ATOM 258 N GLU A 48 -7.787 3.166 -0.280 1.00 0.00 N ATOM 259 CA GLU A 48 -8.973 3.880 -0.833 1.00 0.00 C ATOM 260 C GLU A 48 -9.256 3.414 -2.263 1.00 0.00 C ATOM 261 O GLU A 48 -10.391 3.351 -2.694 1.00 0.00 O ATOM 262 CB GLU A 48 -8.578 5.356 -0.826 1.00 0.00 C ATOM 263 CG GLU A 48 -9.831 6.216 -0.978 1.00 0.00 C ATOM 264 CD GLU A 48 -9.427 7.645 -1.347 1.00 0.00 C ATOM 265 OE1 GLU A 48 -8.244 7.939 -1.295 1.00 0.00 O ATOM 266 OE2 GLU A 48 -10.309 8.422 -1.677 1.00 0.00 O ATOM 0 H GLU A 48 -7.029 3.767 0.042 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.876 3.690 -0.253 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.065 5.602 0.104 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.881 5.562 -1.639 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -10.480 5.800 -1.749 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -10.400 6.216 -0.048 1.00 0.00 H new ATOM 273 N THR A 49 -8.232 3.097 -3.003 1.00 0.00 N ATOM 274 CA THR A 49 -8.432 2.645 -4.410 1.00 0.00 C ATOM 275 C THR A 49 -8.310 1.121 -4.512 1.00 0.00 C ATOM 276 O THR A 49 -9.288 0.420 -4.681 1.00 0.00 O ATOM 277 CB THR A 49 -7.309 3.326 -5.196 1.00 0.00 C ATOM 278 OG1 THR A 49 -7.479 4.736 -5.132 1.00 0.00 O ATOM 279 CG2 THR A 49 -7.347 2.871 -6.656 1.00 0.00 C ATOM 0 H THR A 49 -7.260 3.131 -2.694 1.00 0.00 H new ATOM 0 HA THR A 49 -9.421 2.902 -4.789 1.00 0.00 H new ATOM 0 HB THR A 49 -6.347 3.053 -4.762 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.760 5.175 -5.633 1.00 0.00 H new ATOM 0 HG21 THR A 49 -6.545 3.359 -7.210 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.215 1.790 -6.704 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.308 3.139 -7.096 1.00 0.00 H new ATOM 287 N TYR A 50 -7.115 0.605 -4.416 1.00 0.00 N ATOM 288 CA TYR A 50 -6.925 -0.872 -4.513 1.00 0.00 C ATOM 289 C TYR A 50 -7.597 -1.576 -3.333 1.00 0.00 C ATOM 290 O TYR A 50 -8.099 -2.674 -3.455 1.00 0.00 O ATOM 291 CB TYR A 50 -5.413 -1.078 -4.466 1.00 0.00 C ATOM 292 CG TYR A 50 -4.777 -0.381 -5.641 1.00 0.00 C ATOM 293 CD1 TYR A 50 -4.377 0.956 -5.530 1.00 0.00 C ATOM 294 CD2 TYR A 50 -4.587 -1.071 -6.843 1.00 0.00 C ATOM 295 CE1 TYR A 50 -3.786 1.602 -6.622 1.00 0.00 C ATOM 296 CE2 TYR A 50 -3.997 -0.426 -7.936 1.00 0.00 C ATOM 297 CZ TYR A 50 -3.596 0.911 -7.825 1.00 0.00 C ATOM 298 OH TYR A 50 -3.012 1.547 -8.901 1.00 0.00 O ATOM 0 H TYR A 50 -6.260 1.143 -4.274 1.00 0.00 H new ATOM 0 HA TYR A 50 -7.368 -1.284 -5.420 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.010 -0.684 -3.533 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.179 -2.142 -4.490 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.524 1.489 -4.602 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.896 -2.102 -6.928 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.477 2.633 -6.537 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.851 -0.959 -8.864 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.953 0.925 -9.656 1.00 0.00 H new ATOM 308 N GLY A 51 -7.605 -0.951 -2.190 1.00 0.00 N ATOM 309 CA GLY A 51 -8.241 -1.583 -1.000 1.00 0.00 C ATOM 310 C GLY A 51 -7.299 -2.642 -0.422 1.00 0.00 C ATOM 311 O GLY A 51 -7.727 -3.708 -0.029 1.00 0.00 O ATOM 0 H GLY A 51 -7.199 -0.030 -2.027 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.461 -0.826 -0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -9.190 -2.039 -1.281 1.00 0.00 H new HETATM 315 N NH2 A 52 -6.020 -2.389 -0.351 1.00 0.00 N TER 318 NH2 A 52