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= -5.46! C(o=-5.5!,f=-4!) USER MOD Single : A 41 ASN : amide:sc= -1.35 X(o=-1.4,f=-1.6) USER MOD Single : A 44 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.28) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0067) 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 2.241 5.198 13.582 1.00 0.00 C HETATM 2 O ACE A 33 2.600 5.909 14.500 1.00 0.00 O HETATM 3 CH3 ACE A 33 1.039 4.262 13.727 1.00 0.00 C HETATM 0 H1 ACE A 33 0.282 4.525 12.988 1.00 0.00 H new HETATM 0 H2 ACE A 33 1.359 3.232 13.568 1.00 0.00 H new HETATM 0 H3 ACE A 33 0.619 4.361 14.728 1.00 0.00 H new ATOM 7 N PHE A 34 2.867 5.204 12.436 1.00 0.00 N ATOM 8 CA PHE A 34 4.045 6.096 12.236 1.00 0.00 C ATOM 9 C PHE A 34 3.833 6.985 11.008 1.00 0.00 C ATOM 10 O PHE A 34 4.362 6.716 9.947 1.00 0.00 O ATOM 11 CB PHE A 34 5.226 5.151 12.013 1.00 0.00 C ATOM 12 CG PHE A 34 6.384 5.574 12.885 1.00 0.00 C ATOM 13 CD1 PHE A 34 6.409 5.219 14.239 1.00 0.00 C ATOM 14 CD2 PHE A 34 7.435 6.321 12.339 1.00 0.00 C ATOM 15 CE1 PHE A 34 7.485 5.610 15.045 1.00 0.00 C ATOM 16 CE2 PHE A 34 8.511 6.712 13.145 1.00 0.00 C ATOM 17 CZ PHE A 34 8.535 6.357 14.498 1.00 0.00 C ATOM 0 H PHE A 34 2.614 4.631 11.631 1.00 0.00 H new ATOM 0 HA PHE A 34 4.208 6.759 13.085 1.00 0.00 H new ATOM 0 HB2 PHE A 34 4.935 4.127 12.248 1.00 0.00 H new ATOM 0 HB3 PHE A 34 5.523 5.165 10.964 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.599 4.644 14.662 1.00 0.00 H new ATOM 0 HD2 PHE A 34 7.416 6.596 11.295 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.505 5.335 16.089 1.00 0.00 H new ATOM 0 HE2 PHE A 34 9.322 7.287 12.723 1.00 0.00 H new ATOM 0 HZ PHE A 34 9.364 6.659 15.121 1.00 0.00 H new ATOM 27 N PRO A 35 3.063 8.022 11.197 1.00 0.00 N ATOM 28 CA PRO A 35 2.804 8.944 10.060 1.00 0.00 C ATOM 29 C PRO A 35 4.084 9.694 9.685 1.00 0.00 C ATOM 30 O PRO A 35 4.132 10.410 8.703 1.00 0.00 O ATOM 31 CB PRO A 35 1.751 9.906 10.598 1.00 0.00 C ATOM 32 CG PRO A 35 1.935 9.885 12.078 1.00 0.00 C ATOM 33 CD PRO A 35 2.436 8.510 12.434 1.00 0.00 C ATOM 0 HA PRO A 35 2.474 8.427 9.159 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.890 10.910 10.196 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.746 9.588 10.320 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.647 10.649 12.390 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.995 10.098 12.588 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.152 8.547 13.255 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.621 7.859 12.751 1.00 0.00 H new ATOM 41 N ARG A 36 5.123 9.537 10.461 1.00 0.00 N ATOM 42 CA ARG A 36 6.402 10.241 10.154 1.00 0.00 C ATOM 43 C ARG A 36 6.938 9.800 8.790 1.00 0.00 C ATOM 44 O ARG A 36 7.563 10.565 8.082 1.00 0.00 O ATOM 45 CB ARG A 36 7.362 9.817 11.264 1.00 0.00 C ATOM 46 CG ARG A 36 6.861 10.351 12.607 1.00 0.00 C ATOM 47 CD ARG A 36 7.870 10.003 13.702 1.00 0.00 C ATOM 48 NE ARG A 36 7.197 10.386 14.973 1.00 0.00 N ATOM 49 CZ ARG A 36 7.888 10.478 16.076 1.00 0.00 C ATOM 50 NH1 ARG A 36 9.055 9.901 16.164 1.00 0.00 N ATOM 51 NH2 ARG A 36 7.414 11.152 17.088 1.00 0.00 N ATOM 0 H ARG A 36 5.141 8.951 11.295 1.00 0.00 H new ATOM 0 HA ARG A 36 6.275 11.323 10.111 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.437 8.730 11.298 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.362 10.199 11.059 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.725 11.431 12.553 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.889 9.918 12.843 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.117 8.942 13.689 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.804 10.549 13.568 1.00 0.00 H new ATOM 0 HE ARG A 36 6.195 10.577 14.982 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.427 9.378 15.371 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.596 9.973 17.026 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.504 11.607 17.017 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.954 11.224 17.950 1.00 0.00 H new ATOM 65 N ILE A 37 6.702 8.571 8.416 1.00 0.00 N ATOM 66 CA ILE A 37 7.204 8.085 7.097 1.00 0.00 C ATOM 67 C ILE A 37 6.043 7.570 6.244 1.00 0.00 C ATOM 68 O ILE A 37 5.289 6.710 6.652 1.00 0.00 O ATOM 69 CB ILE A 37 8.184 6.958 7.434 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.450 6.119 6.183 1.00 0.00 C ATOM 71 CG2 ILE A 37 7.591 6.072 8.530 1.00 0.00 C ATOM 72 CD1 ILE A 37 8.830 7.042 5.022 1.00 0.00 C ATOM 0 H ILE A 37 6.185 7.884 8.965 1.00 0.00 H new ATOM 0 HA ILE A 37 7.685 8.875 6.520 1.00 0.00 H new ATOM 0 HB ILE A 37 9.121 7.388 7.787 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.253 5.407 6.373 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.564 5.539 5.926 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.290 5.271 8.768 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.408 6.671 9.422 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.652 5.642 8.182 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.020 6.445 4.130 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.013 7.737 4.827 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.728 7.602 5.282 1.00 0.00 H new ATOM 84 N TRP A 38 5.891 8.102 5.060 1.00 0.00 N ATOM 85 CA TRP A 38 4.775 7.661 4.172 1.00 0.00 C ATOM 86 C TRP A 38 4.893 6.171 3.842 1.00 0.00 C ATOM 87 O TRP A 38 3.914 5.452 3.834 1.00 0.00 O ATOM 88 CB TRP A 38 4.924 8.501 2.903 1.00 0.00 C ATOM 89 CG TRP A 38 6.274 8.268 2.305 1.00 0.00 C ATOM 90 CD1 TRP A 38 7.349 9.072 2.476 1.00 0.00 C ATOM 91 CD2 TRP A 38 6.711 7.176 1.441 1.00 0.00 C ATOM 92 NE1 TRP A 38 8.419 8.543 1.776 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.075 7.377 1.121 1.00 0.00 C ATOM 94 CE3 TRP A 38 6.065 6.045 0.910 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.773 6.486 0.303 1.00 0.00 C ATOM 96 CZ3 TRP A 38 6.765 5.148 0.087 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.116 5.369 -0.216 1.00 0.00 C ATOM 0 H TRP A 38 6.494 8.826 4.668 1.00 0.00 H new ATOM 0 HA TRP A 38 3.803 7.797 4.647 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.147 8.237 2.186 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.796 9.558 3.137 1.00 0.00 H new ATOM 0 HD1 TRP A 38 7.369 9.978 3.063 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.348 8.963 1.747 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.024 5.865 1.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.814 6.660 0.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.260 4.282 -0.315 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.648 4.676 -0.850 1.00 0.00 H new ATOM 108 N LEU A 39 6.078 5.695 3.569 1.00 0.00 N ATOM 109 CA LEU A 39 6.228 4.248 3.244 1.00 0.00 C ATOM 110 C LEU A 39 5.613 3.408 4.362 1.00 0.00 C ATOM 111 O LEU A 39 5.212 2.279 4.159 1.00 0.00 O ATOM 112 CB LEU A 39 7.735 4.004 3.149 1.00 0.00 C ATOM 113 CG LEU A 39 7.986 2.556 2.725 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.769 2.419 1.216 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.423 2.161 3.070 1.00 0.00 C ATOM 0 H LEU A 39 6.941 6.239 3.557 1.00 0.00 H new ATOM 0 HA LEU A 39 5.724 3.975 2.317 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.181 4.689 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.208 4.201 4.111 1.00 0.00 H new ATOM 0 HG LEU A 39 7.293 1.901 3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.948 1.387 0.915 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.744 2.696 0.969 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.460 3.076 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.599 1.129 2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 39 10.117 2.817 2.544 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.578 2.255 4.145 1.00 0.00 H new ATOM 127 N HIS A 40 5.530 3.960 5.539 1.00 0.00 N ATOM 128 CA HIS A 40 4.934 3.211 6.678 1.00 0.00 C ATOM 129 C HIS A 40 3.419 3.105 6.489 1.00 0.00 C ATOM 130 O HIS A 40 2.837 2.049 6.626 1.00 0.00 O ATOM 131 CB HIS A 40 5.272 4.046 7.912 1.00 0.00 C ATOM 132 CG HIS A 40 4.834 3.309 9.146 1.00 0.00 C ATOM 133 ND1 HIS A 40 5.523 2.210 9.633 1.00 0.00 N ATOM 134 CD2 HIS A 40 3.777 3.498 10.003 1.00 0.00 C ATOM 135 CE1 HIS A 40 4.879 1.782 10.734 1.00 0.00 C ATOM 136 NE2 HIS A 40 3.807 2.532 11.005 1.00 0.00 N ATOM 0 H HIS A 40 5.851 4.902 5.762 1.00 0.00 H new ATOM 0 HA HIS A 40 5.316 2.194 6.762 1.00 0.00 H new ATOM 0 HB2 HIS A 40 6.344 4.240 7.952 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.775 5.014 7.857 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.035 4.278 9.913 1.00 0.00 H new ATOM 0 HE1 HIS A 40 5.191 0.935 11.327 1.00 0.00 H new ATOM 0 HE2 HIS A 40 3.152 2.421 11.779 1.00 0.00 H new ATOM 144 N ASN A 41 2.780 4.194 6.163 1.00 0.00 N ATOM 145 CA ASN A 41 1.305 4.159 5.951 1.00 0.00 C ATOM 146 C ASN A 41 0.997 4.096 4.453 1.00 0.00 C ATOM 147 O ASN A 41 -0.140 4.203 4.037 1.00 0.00 O ATOM 148 CB ASN A 41 0.783 5.466 6.550 1.00 0.00 C ATOM 149 CG ASN A 41 1.548 6.648 5.949 1.00 0.00 C ATOM 150 OD1 ASN A 41 1.334 7.009 4.809 1.00 0.00 O ATOM 151 ND2 ASN A 41 2.437 7.270 6.675 1.00 0.00 N ATOM 0 H ASN A 41 3.215 5.107 6.034 1.00 0.00 H new ATOM 0 HA ASN A 41 0.840 3.289 6.414 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -0.283 5.570 6.349 1.00 0.00 H new ATOM 0 HB3 ASN A 41 0.903 5.455 7.633 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.952 8.059 6.285 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.616 6.967 7.632 1.00 0.00 H new ATOM 158 N LEU A 42 2.003 3.920 3.642 1.00 0.00 N ATOM 159 CA LEU A 42 1.772 3.847 2.173 1.00 0.00 C ATOM 160 C LEU A 42 0.732 2.772 1.860 1.00 0.00 C ATOM 161 O LEU A 42 -0.121 2.945 1.013 1.00 0.00 O ATOM 162 CB LEU A 42 3.129 3.475 1.578 1.00 0.00 C ATOM 163 CG LEU A 42 3.053 3.551 0.052 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.894 5.010 -0.377 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.337 2.980 -0.550 1.00 0.00 C ATOM 0 H LEU A 42 2.976 3.824 3.934 1.00 0.00 H new ATOM 0 HA LEU A 42 1.394 4.784 1.764 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.899 4.152 1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.412 2.469 1.889 1.00 0.00 H new ATOM 0 HG LEU A 42 2.198 2.973 -0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.840 5.066 -1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.980 5.418 0.053 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.749 5.588 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.284 3.034 -1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.192 3.558 -0.199 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.452 1.940 -0.243 1.00 0.00 H new ATOM 177 N GLY A 43 0.797 1.665 2.542 1.00 0.00 N ATOM 178 CA GLY A 43 -0.190 0.578 2.293 1.00 0.00 C ATOM 179 C GLY A 43 -1.603 1.149 2.414 1.00 0.00 C ATOM 180 O GLY A 43 -2.497 0.785 1.677 1.00 0.00 O ATOM 0 H GLY A 43 1.491 1.465 3.262 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.040 0.153 1.300 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.048 -0.230 3.010 1.00 0.00 H new ATOM 184 N GLN A 44 -1.809 2.046 3.339 1.00 0.00 N ATOM 185 CA GLN A 44 -3.161 2.647 3.508 1.00 0.00 C ATOM 186 C GLN A 44 -3.564 3.393 2.235 1.00 0.00 C ATOM 187 O GLN A 44 -4.719 3.421 1.860 1.00 0.00 O ATOM 188 CB GLN A 44 -3.019 3.619 4.679 1.00 0.00 C ATOM 189 CG GLN A 44 -2.571 2.852 5.924 1.00 0.00 C ATOM 190 CD GLN A 44 -3.638 1.820 6.296 1.00 0.00 C ATOM 191 OE1 GLN A 44 -4.805 2.142 6.391 1.00 0.00 O ATOM 192 NE2 GLN A 44 -3.285 0.582 6.512 1.00 0.00 N ATOM 0 H GLN A 44 -1.098 2.389 3.985 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.929 1.897 3.695 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.293 4.395 4.436 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.969 4.119 4.868 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.619 2.356 5.736 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.412 3.542 6.753 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.305 0.310 6.433 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.989 -0.113 6.760 1.00 0.00 H new ATOM 201 N HIS A 45 -2.620 3.994 1.564 1.00 0.00 N ATOM 202 CA HIS A 45 -2.952 4.731 0.313 1.00 0.00 C ATOM 203 C HIS A 45 -3.693 3.807 -0.654 1.00 0.00 C ATOM 204 O HIS A 45 -4.674 4.187 -1.264 1.00 0.00 O ATOM 205 CB HIS A 45 -1.604 5.151 -0.273 1.00 0.00 C ATOM 206 CG HIS A 45 -1.831 5.963 -1.518 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.470 7.193 -1.491 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.515 5.734 -2.833 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.517 7.653 -2.754 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.948 6.802 -3.612 1.00 0.00 N ATOM 0 H HIS A 45 -1.635 4.006 1.828 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.598 5.590 0.496 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.043 5.734 0.458 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.005 4.270 -0.504 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.007 4.857 -3.207 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.961 8.595 -3.040 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.852 6.912 -4.621 1.00 0.00 H new ATOM 218 N ILE A 46 -3.236 2.592 -0.795 1.00 0.00 N ATOM 219 CA ILE A 46 -3.918 1.643 -1.720 1.00 0.00 C ATOM 220 C ILE A 46 -5.360 1.413 -1.263 1.00 0.00 C ATOM 221 O ILE A 46 -6.267 1.303 -2.066 1.00 0.00 O ATOM 222 CB ILE A 46 -3.109 0.349 -1.629 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.659 0.620 -2.033 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.712 -0.696 -2.569 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.632 1.437 -3.327 1.00 0.00 C ATOM 0 H ILE A 46 -2.421 2.216 -0.310 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.964 2.019 -2.742 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.136 -0.023 -0.605 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.144 1.161 -1.239 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.128 -0.321 -2.174 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.136 -1.619 -2.505 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.745 -0.892 -2.280 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.686 -0.323 -3.593 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.598 1.630 -3.614 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.131 0.880 -4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.148 2.384 -3.170 1.00 0.00 H new ATOM 237 N TYR A 47 -5.583 1.344 0.021 1.00 0.00 N ATOM 238 CA TYR A 47 -6.969 1.128 0.525 1.00 0.00 C ATOM 239 C TYR A 47 -7.934 2.070 -0.196 1.00 0.00 C ATOM 240 O TYR A 47 -8.977 1.666 -0.671 1.00 0.00 O ATOM 241 CB TYR A 47 -6.906 1.463 2.014 1.00 0.00 C ATOM 242 CG TYR A 47 -8.221 1.109 2.667 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.471 -0.207 3.074 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.190 2.100 2.870 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.689 -0.533 3.683 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.408 1.774 3.479 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.658 0.458 3.886 1.00 0.00 C ATOM 248 OH TYR A 47 -11.859 0.138 4.488 1.00 0.00 O ATOM 0 H TYR A 47 -4.866 1.428 0.742 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.322 0.111 0.354 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.093 0.912 2.487 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.694 2.524 2.150 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.724 -0.971 2.918 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.998 3.116 2.557 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.881 -1.549 3.996 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.155 2.538 3.635 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.416 0.941 4.553 1.00 0.00 H new ATOM 258 N GLU A 48 -7.590 3.326 -0.282 1.00 0.00 N ATOM 259 CA GLU A 48 -8.484 4.297 -0.975 1.00 0.00 C ATOM 260 C GLU A 48 -8.596 3.938 -2.458 1.00 0.00 C ATOM 261 O GLU A 48 -9.647 4.056 -3.057 1.00 0.00 O ATOM 262 CB GLU A 48 -7.808 5.658 -0.801 1.00 0.00 C ATOM 263 CG GLU A 48 -7.780 6.031 0.684 1.00 0.00 C ATOM 264 CD GLU A 48 -7.174 7.427 0.849 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.664 7.949 -0.128 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.230 7.949 1.951 1.00 0.00 O ATOM 0 H GLU A 48 -6.730 3.722 0.097 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.495 4.293 -0.567 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.793 5.625 -1.197 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.346 6.418 -1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.790 6.011 1.094 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.194 5.301 1.242 1.00 0.00 H new ATOM 273 N THR A 49 -7.523 3.498 -3.055 1.00 0.00 N ATOM 274 CA THR A 49 -7.572 3.130 -4.499 1.00 0.00 C ATOM 275 C THR A 49 -8.523 1.949 -4.709 1.00 0.00 C ATOM 276 O THR A 49 -9.206 1.860 -5.711 1.00 0.00 O ATOM 277 CB THR A 49 -6.138 2.738 -4.856 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.262 3.808 -4.536 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.049 2.434 -6.352 1.00 0.00 C ATOM 0 H THR A 49 -6.615 3.377 -2.606 1.00 0.00 H new ATOM 0 HA THR A 49 -7.937 3.946 -5.123 1.00 0.00 H new ATOM 0 HB THR A 49 -5.851 1.852 -4.289 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.342 3.557 -4.763 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.027 2.155 -6.606 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.721 1.612 -6.597 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.335 3.319 -6.921 1.00 0.00 H new ATOM 287 N TYR A 50 -8.574 1.044 -3.770 1.00 0.00 N ATOM 288 CA TYR A 50 -9.483 -0.130 -3.910 1.00 0.00 C ATOM 289 C TYR A 50 -10.626 -0.034 -2.896 1.00 0.00 C ATOM 290 O TYR A 50 -11.332 -0.993 -2.650 1.00 0.00 O ATOM 291 CB TYR A 50 -8.607 -1.350 -3.614 1.00 0.00 C ATOM 292 CG TYR A 50 -7.571 -1.508 -4.701 1.00 0.00 C ATOM 293 CD1 TYR A 50 -7.919 -2.101 -5.921 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.260 -1.066 -4.486 1.00 0.00 C ATOM 295 CE1 TYR A 50 -6.957 -2.249 -6.927 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.299 -1.214 -5.492 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.646 -1.805 -6.711 1.00 0.00 C ATOM 298 OH TYR A 50 -4.697 -1.949 -7.702 1.00 0.00 O ATOM 0 H TYR A 50 -8.025 1.067 -2.911 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.937 -0.185 -4.900 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.118 -1.233 -2.647 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.224 -2.247 -3.553 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.930 -2.444 -6.086 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.991 -0.611 -3.544 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.225 -2.705 -7.869 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.288 -0.871 -5.327 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.841 -1.588 -7.390 1.00 0.00 H new ATOM 308 N GLY A 51 -10.815 1.114 -2.307 1.00 0.00 N ATOM 309 CA GLY A 51 -11.912 1.270 -1.310 1.00 0.00 C ATOM 310 C GLY A 51 -11.700 0.286 -0.157 1.00 0.00 C ATOM 311 O GLY A 51 -10.611 -0.211 0.047 1.00 0.00 O ATOM 0 H GLY A 51 -10.257 1.952 -2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.930 2.292 -0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -12.877 1.089 -1.784 1.00 0.00 H new HETATM 315 N NH2 A 52 -12.708 -0.019 0.614 1.00 0.00 N TER 318 NH2 A 52