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 Set 1.1: A 47 TYR OH : rot -74:sc= 0.0534 USER MOD Set 1.2: A 50 TYR OH : rot -155:sc= 0.618 USER MOD Set 2.1: A 41 ASN : amide:sc= -0.0534 K(o=-0.089,f=-1.5!) USER MOD Set 2.2: A 44 GLN : amide:sc= -0.0351 K(o=-0.089,f=-2.5!) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 3.556 11.722 -5.549 1.00 0.00 C HETATM 2 O ACE A 33 3.839 11.266 -4.459 1.00 0.00 O HETATM 3 CH3 ACE A 33 2.804 10.887 -6.588 1.00 0.00 C HETATM 0 H1 ACE A 33 1.864 11.378 -6.838 1.00 0.00 H new HETATM 0 H2 ACE A 33 3.413 10.790 -7.487 1.00 0.00 H new HETATM 0 H3 ACE A 33 2.599 9.897 -6.180 1.00 0.00 H new ATOM 7 N PHE A 34 3.881 12.941 -5.880 1.00 0.00 N ATOM 8 CA PHE A 34 4.614 13.807 -4.912 1.00 0.00 C ATOM 9 C PHE A 34 3.982 13.711 -3.519 1.00 0.00 C ATOM 10 O PHE A 34 4.636 13.327 -2.570 1.00 0.00 O ATOM 11 CB PHE A 34 4.481 15.225 -5.470 1.00 0.00 C ATOM 12 CG PHE A 34 5.710 15.558 -6.283 1.00 0.00 C ATOM 13 CD1 PHE A 34 5.927 14.928 -7.514 1.00 0.00 C ATOM 14 CD2 PHE A 34 6.634 16.496 -5.805 1.00 0.00 C ATOM 15 CE1 PHE A 34 7.069 15.234 -8.266 1.00 0.00 C ATOM 16 CE2 PHE A 34 7.774 16.803 -6.557 1.00 0.00 C ATOM 17 CZ PHE A 34 7.992 16.171 -7.788 1.00 0.00 C ATOM 0 H PHE A 34 3.671 13.376 -6.779 1.00 0.00 H new ATOM 0 HA PHE A 34 5.656 13.508 -4.802 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.588 15.302 -6.091 1.00 0.00 H new ATOM 0 HB3 PHE A 34 4.365 15.940 -4.655 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.214 14.206 -7.884 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.467 16.983 -4.856 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.237 14.747 -9.215 1.00 0.00 H new ATOM 0 HE2 PHE A 34 8.485 17.527 -6.188 1.00 0.00 H new ATOM 0 HZ PHE A 34 8.872 16.407 -8.368 1.00 0.00 H new ATOM 27 N PRO A 35 2.726 14.066 -3.439 1.00 0.00 N ATOM 28 CA PRO A 35 2.050 13.999 -2.114 1.00 0.00 C ATOM 29 C PRO A 35 2.102 12.571 -1.563 1.00 0.00 C ATOM 30 O PRO A 35 2.069 11.610 -2.305 1.00 0.00 O ATOM 31 CB PRO A 35 0.614 14.420 -2.404 1.00 0.00 C ATOM 32 CG PRO A 35 0.408 14.106 -3.846 1.00 0.00 C ATOM 33 CD PRO A 35 1.746 14.262 -4.521 1.00 0.00 C ATOM 0 HA PRO A 35 2.522 14.635 -1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -0.092 13.876 -1.776 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.465 15.481 -2.205 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.028 13.092 -3.970 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.328 14.778 -4.287 1.00 0.00 H new ATOM 0 HD2 PRO A 35 1.879 13.527 -5.315 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.849 15.247 -4.977 1.00 0.00 H new ATOM 41 N ARG A 36 2.188 12.423 -0.268 1.00 0.00 N ATOM 42 CA ARG A 36 2.248 11.055 0.323 1.00 0.00 C ATOM 43 C ARG A 36 0.940 10.304 0.064 1.00 0.00 C ATOM 44 O ARG A 36 0.923 9.096 -0.070 1.00 0.00 O ATOM 45 CB ARG A 36 2.448 11.274 1.822 1.00 0.00 C ATOM 46 CG ARG A 36 2.301 9.939 2.553 1.00 0.00 C ATOM 47 CD ARG A 36 3.146 8.874 1.849 1.00 0.00 C ATOM 48 NE ARG A 36 3.089 7.690 2.751 1.00 0.00 N ATOM 49 CZ ARG A 36 1.935 7.216 3.135 1.00 0.00 C ATOM 50 NH1 ARG A 36 0.874 7.411 2.398 1.00 0.00 N ATOM 51 NH2 ARG A 36 1.839 6.553 4.254 1.00 0.00 N ATOM 0 H ARG A 36 2.219 13.189 0.405 1.00 0.00 H new ATOM 0 HA ARG A 36 3.049 10.458 -0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.434 11.698 2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.716 11.989 2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.619 10.044 3.590 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.254 9.635 2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.746 8.640 0.862 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.172 9.213 1.705 1.00 0.00 H new ATOM 0 HE ARG A 36 3.952 7.249 3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.949 7.933 1.525 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.029 7.042 2.696 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.667 6.404 4.831 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.936 6.184 4.552 1.00 0.00 H new ATOM 65 N ILE A 37 -0.159 11.003 -0.014 1.00 0.00 N ATOM 66 CA ILE A 37 -1.453 10.311 -0.272 1.00 0.00 C ATOM 67 C ILE A 37 -1.289 9.361 -1.457 1.00 0.00 C ATOM 68 O ILE A 37 -2.014 8.397 -1.604 1.00 0.00 O ATOM 69 CB ILE A 37 -2.444 11.428 -0.599 1.00 0.00 C ATOM 70 CG1 ILE A 37 -3.872 10.880 -0.531 1.00 0.00 C ATOM 71 CG2 ILE A 37 -2.170 11.962 -2.007 1.00 0.00 C ATOM 72 CD1 ILE A 37 -4.860 12.045 -0.455 1.00 0.00 C ATOM 0 H ILE A 37 -0.217 12.016 0.089 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.793 9.716 0.576 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.329 12.236 0.124 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -4.081 10.268 -1.409 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.985 10.236 0.341 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.878 12.758 -2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.154 12.354 -2.056 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.283 11.155 -2.731 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.877 11.657 -0.407 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.655 12.638 0.436 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.753 12.672 -1.340 1.00 0.00 H new ATOM 84 N TRP A 38 -0.330 9.629 -2.300 1.00 0.00 N ATOM 85 CA TRP A 38 -0.100 8.745 -3.475 1.00 0.00 C ATOM 86 C TRP A 38 0.312 7.347 -3.003 1.00 0.00 C ATOM 87 O TRP A 38 -0.076 6.348 -3.574 1.00 0.00 O ATOM 88 CB TRP A 38 1.037 9.407 -4.251 1.00 0.00 C ATOM 89 CG TRP A 38 1.300 8.638 -5.505 1.00 0.00 C ATOM 90 CD1 TRP A 38 2.402 7.893 -5.743 1.00 0.00 C ATOM 91 CD2 TRP A 38 0.465 8.526 -6.694 1.00 0.00 C ATOM 92 NE1 TRP A 38 2.298 7.330 -7.001 1.00 0.00 N ATOM 93 CE2 TRP A 38 1.122 7.690 -7.627 1.00 0.00 C ATOM 94 CE3 TRP A 38 -0.787 9.062 -7.049 1.00 0.00 C ATOM 95 CZ2 TRP A 38 0.558 7.397 -8.869 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -1.357 8.769 -8.298 1.00 0.00 C ATOM 97 CH2 TRP A 38 -0.685 7.938 -9.206 1.00 0.00 C ATOM 0 H TRP A 38 0.305 10.424 -2.225 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.993 8.626 -4.088 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.775 10.437 -4.492 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.938 9.442 -3.638 1.00 0.00 H new ATOM 0 HD1 TRP A 38 3.229 7.759 -5.061 1.00 0.00 H new ATOM 0 HE1 TRP A 38 3.004 6.722 -7.416 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -1.312 9.703 -6.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.079 6.756 -9.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -2.318 9.186 -8.561 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -1.128 7.716 -10.166 1.00 0.00 H new ATOM 108 N LEU A 39 1.092 7.269 -1.956 1.00 0.00 N ATOM 109 CA LEU A 39 1.520 5.934 -1.446 1.00 0.00 C ATOM 110 C LEU A 39 0.310 5.174 -0.899 1.00 0.00 C ATOM 111 O LEU A 39 0.271 3.960 -0.903 1.00 0.00 O ATOM 112 CB LEU A 39 2.511 6.241 -0.326 1.00 0.00 C ATOM 113 CG LEU A 39 3.095 4.933 0.212 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.081 4.358 -0.806 1.00 0.00 C ATOM 115 CD2 LEU A 39 3.823 5.205 1.530 1.00 0.00 C ATOM 0 H LEU A 39 1.450 8.069 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 39 1.965 5.312 -2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.310 6.882 -0.699 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.013 6.786 0.476 1.00 0.00 H new ATOM 0 HG LEU A 39 2.290 4.218 0.382 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.497 3.426 -0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.563 4.165 -1.745 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.886 5.072 -0.976 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.240 4.274 1.914 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.628 5.920 1.360 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.121 5.615 2.256 1.00 0.00 H new ATOM 127 N HIS A 40 -0.677 5.884 -0.428 1.00 0.00 N ATOM 128 CA HIS A 40 -1.888 5.211 0.122 1.00 0.00 C ATOM 129 C HIS A 40 -2.638 4.475 -0.991 1.00 0.00 C ATOM 130 O HIS A 40 -3.268 3.461 -0.765 1.00 0.00 O ATOM 131 CB HIS A 40 -2.744 6.342 0.690 1.00 0.00 C ATOM 132 CG HIS A 40 -3.987 5.767 1.310 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.953 5.024 2.480 1.00 0.00 N ATOM 134 CD2 HIS A 40 -5.307 5.812 0.933 1.00 0.00 C ATOM 135 CE1 HIS A 40 -5.216 4.658 2.764 1.00 0.00 C ATOM 136 NE2 HIS A 40 -6.081 5.112 1.853 1.00 0.00 N ATOM 0 H HIS A 40 -0.698 6.903 -0.400 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.639 4.468 0.879 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.178 6.901 1.435 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.010 7.043 -0.101 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.686 6.315 0.056 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.497 4.069 3.624 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -7.092 4.975 1.836 1.00 0.00 H new ATOM 144 N ASN A 41 -2.576 4.980 -2.191 1.00 0.00 N ATOM 145 CA ASN A 41 -3.286 4.314 -3.322 1.00 0.00 C ATOM 146 C ASN A 41 -2.753 2.892 -3.523 1.00 0.00 C ATOM 147 O ASN A 41 -3.495 1.978 -3.820 1.00 0.00 O ATOM 148 CB ASN A 41 -2.977 5.179 -4.545 1.00 0.00 C ATOM 149 CG ASN A 41 -3.865 4.750 -5.713 1.00 0.00 C ATOM 150 OD1 ASN A 41 -4.885 4.119 -5.517 1.00 0.00 O ATOM 151 ND2 ASN A 41 -3.519 5.067 -6.930 1.00 0.00 N ATOM 0 H ASN A 41 -2.064 5.826 -2.439 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.357 4.227 -3.141 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.147 6.230 -4.312 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.926 5.079 -4.818 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.104 4.785 -7.716 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -2.663 5.597 -7.095 1.00 0.00 H new ATOM 158 N LEU A 42 -1.472 2.702 -3.368 1.00 0.00 N ATOM 159 CA LEU A 42 -0.891 1.340 -3.554 1.00 0.00 C ATOM 160 C LEU A 42 -1.456 0.369 -2.515 1.00 0.00 C ATOM 161 O LEU A 42 -1.651 -0.800 -2.785 1.00 0.00 O ATOM 162 CB LEU A 42 0.613 1.523 -3.354 1.00 0.00 C ATOM 163 CG LEU A 42 1.144 2.533 -4.373 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.671 2.593 -4.284 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.733 2.099 -5.782 1.00 0.00 C ATOM 0 H LEU A 42 -0.802 3.430 -3.121 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.127 0.923 -4.533 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.816 1.871 -2.341 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.125 0.568 -3.472 1.00 0.00 H new ATOM 0 HG LEU A 42 0.728 3.518 -4.159 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.050 3.313 -5.010 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.965 2.901 -3.281 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.087 1.608 -4.498 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.111 2.818 -6.509 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.149 1.114 -5.995 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.354 2.055 -5.847 1.00 0.00 H new ATOM 177 N GLY A 43 -1.717 0.840 -1.326 1.00 0.00 N ATOM 178 CA GLY A 43 -2.263 -0.060 -0.271 1.00 0.00 C ATOM 179 C GLY A 43 -3.569 -0.693 -0.757 1.00 0.00 C ATOM 180 O GLY A 43 -3.879 -1.821 -0.435 1.00 0.00 O ATOM 0 H GLY A 43 -1.576 1.809 -1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.538 -0.838 -0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.440 0.503 0.645 1.00 0.00 H new ATOM 184 N GLN A 44 -4.336 0.026 -1.527 1.00 0.00 N ATOM 185 CA GLN A 44 -5.622 -0.537 -2.031 1.00 0.00 C ATOM 186 C GLN A 44 -5.360 -1.776 -2.889 1.00 0.00 C ATOM 187 O GLN A 44 -6.194 -2.653 -3.000 1.00 0.00 O ATOM 188 CB GLN A 44 -6.238 0.581 -2.873 1.00 0.00 C ATOM 189 CG GLN A 44 -6.516 1.793 -1.982 1.00 0.00 C ATOM 190 CD GLN A 44 -7.032 2.951 -2.841 1.00 0.00 C ATOM 191 OE1 GLN A 44 -6.880 2.943 -4.046 1.00 0.00 O ATOM 192 NE2 GLN A 44 -7.640 3.952 -2.265 1.00 0.00 N ATOM 0 H GLN A 44 -4.130 0.978 -1.830 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.282 -0.849 -1.222 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.561 0.858 -3.681 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.163 0.236 -3.335 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.251 1.536 -1.219 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.606 2.090 -1.460 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.767 3.957 -1.253 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.988 4.729 -2.827 1.00 0.00 H new ATOM 201 N HIS A 45 -4.207 -1.861 -3.495 1.00 0.00 N ATOM 202 CA HIS A 45 -3.901 -3.051 -4.339 1.00 0.00 C ATOM 203 C HIS A 45 -3.920 -4.316 -3.478 1.00 0.00 C ATOM 204 O HIS A 45 -4.397 -5.353 -3.892 1.00 0.00 O ATOM 205 CB HIS A 45 -2.499 -2.799 -4.895 1.00 0.00 C ATOM 206 CG HIS A 45 -2.131 -3.911 -5.839 1.00 0.00 C ATOM 207 ND1 HIS A 45 -1.419 -5.025 -5.424 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.374 -4.097 -7.177 1.00 0.00 C ATOM 209 CE1 HIS A 45 -1.260 -5.825 -6.494 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.823 -5.307 -7.588 1.00 0.00 N ATOM 0 H HIS A 45 -3.467 -1.161 -3.443 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.630 -3.193 -5.137 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.468 -1.841 -5.414 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.777 -2.744 -4.080 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.911 -3.409 -7.814 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.740 -6.771 -6.471 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.845 -5.711 -8.524 1.00 0.00 H new ATOM 218 N ILE A 46 -3.406 -4.237 -2.282 1.00 0.00 N ATOM 219 CA ILE A 46 -3.399 -5.434 -1.395 1.00 0.00 C ATOM 220 C ILE A 46 -4.835 -5.859 -1.078 1.00 0.00 C ATOM 221 O ILE A 46 -5.090 -6.976 -0.673 1.00 0.00 O ATOM 222 CB ILE A 46 -2.674 -4.984 -0.124 1.00 0.00 C ATOM 223 CG1 ILE A 46 -2.257 -6.212 0.687 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.608 -4.111 0.719 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.031 -6.858 0.040 1.00 0.00 C ATOM 0 H ILE A 46 -2.991 -3.396 -1.881 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.909 -6.291 -1.857 1.00 0.00 H new ATOM 0 HB ILE A 46 -1.789 -4.409 -0.397 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.030 -5.923 1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.078 -6.928 0.731 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.090 -3.792 1.623 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.906 -3.235 0.143 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.494 -4.684 0.992 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.733 -7.733 0.618 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.274 -7.161 -0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.210 -6.141 0.019 1.00 0.00 H new ATOM 237 N TYR A 47 -5.773 -4.972 -1.260 1.00 0.00 N ATOM 238 CA TYR A 47 -7.194 -5.317 -0.970 1.00 0.00 C ATOM 239 C TYR A 47 -7.712 -6.323 -2.000 1.00 0.00 C ATOM 240 O TYR A 47 -8.525 -7.175 -1.700 1.00 0.00 O ATOM 241 CB TYR A 47 -7.947 -3.990 -1.081 1.00 0.00 C ATOM 242 CG TYR A 47 -9.399 -4.203 -0.723 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.813 -4.110 0.611 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.330 -4.493 -1.727 1.00 0.00 C ATOM 245 CE1 TYR A 47 -11.159 -4.309 0.940 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.676 -4.692 -1.397 1.00 0.00 C ATOM 247 CZ TYR A 47 -12.090 -4.601 -0.064 1.00 0.00 C ATOM 248 OH TYR A 47 -13.417 -4.798 0.261 1.00 0.00 O ATOM 0 H TYR A 47 -5.618 -4.022 -1.597 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.322 -5.777 0.010 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.502 -3.250 -0.415 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.865 -3.597 -2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -9.095 -3.885 1.386 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -10.010 -4.563 -2.756 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.479 -4.237 1.969 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.395 -4.916 -2.172 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.523 -5.675 0.685 1.00 0.00 H new ATOM 258 N GLU A 48 -7.247 -6.229 -3.214 1.00 0.00 N ATOM 259 CA GLU A 48 -7.706 -7.175 -4.273 1.00 0.00 C ATOM 260 C GLU A 48 -6.968 -8.513 -4.157 1.00 0.00 C ATOM 261 O GLU A 48 -7.349 -9.495 -4.761 1.00 0.00 O ATOM 262 CB GLU A 48 -7.355 -6.484 -5.590 1.00 0.00 C ATOM 263 CG GLU A 48 -8.145 -5.179 -5.705 1.00 0.00 C ATOM 264 CD GLU A 48 -7.809 -4.493 -7.031 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.895 -4.951 -7.696 1.00 0.00 O ATOM 266 OE2 GLU A 48 -8.472 -3.522 -7.357 1.00 0.00 O ATOM 0 H GLU A 48 -6.566 -5.535 -3.521 1.00 0.00 H new ATOM 0 HA GLU A 48 -8.770 -7.397 -4.193 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.285 -6.279 -5.632 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.588 -7.138 -6.430 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -9.214 -5.383 -5.650 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.903 -4.520 -4.871 1.00 0.00 H new ATOM 273 N THR A 49 -5.912 -8.556 -3.393 1.00 0.00 N ATOM 274 CA THR A 49 -5.147 -9.829 -3.251 1.00 0.00 C ATOM 275 C THR A 49 -5.924 -10.837 -2.396 1.00 0.00 C ATOM 276 O THR A 49 -5.994 -12.007 -2.715 1.00 0.00 O ATOM 277 CB THR A 49 -3.844 -9.429 -2.556 1.00 0.00 C ATOM 278 OG1 THR A 49 -3.198 -8.417 -3.314 1.00 0.00 O ATOM 279 CG2 THR A 49 -2.928 -10.648 -2.442 1.00 0.00 C ATOM 0 H THR A 49 -5.545 -7.767 -2.861 1.00 0.00 H new ATOM 0 HA THR A 49 -4.971 -10.309 -4.214 1.00 0.00 H new ATOM 0 HB THR A 49 -4.065 -9.051 -1.558 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.364 -8.158 -2.870 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.000 -10.361 -1.947 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.425 -11.424 -1.860 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.704 -11.029 -3.438 1.00 0.00 H new ATOM 287 N TYR A 50 -6.501 -10.398 -1.310 1.00 0.00 N ATOM 288 CA TYR A 50 -7.263 -11.341 -0.439 1.00 0.00 C ATOM 289 C TYR A 50 -8.662 -11.596 -1.017 1.00 0.00 C ATOM 290 O TYR A 50 -9.298 -12.586 -0.712 1.00 0.00 O ATOM 291 CB TYR A 50 -7.342 -10.643 0.927 1.00 0.00 C ATOM 292 CG TYR A 50 -8.509 -9.680 0.960 1.00 0.00 C ATOM 293 CD1 TYR A 50 -9.794 -10.150 1.252 1.00 0.00 C ATOM 294 CD2 TYR A 50 -8.304 -8.320 0.696 1.00 0.00 C ATOM 295 CE1 TYR A 50 -10.876 -9.262 1.284 1.00 0.00 C ATOM 296 CE2 TYR A 50 -9.385 -7.431 0.728 1.00 0.00 C ATOM 297 CZ TYR A 50 -10.671 -7.902 1.021 1.00 0.00 C ATOM 298 OH TYR A 50 -11.737 -7.026 1.051 1.00 0.00 O ATOM 0 H TYR A 50 -6.478 -9.430 -0.988 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.783 -12.317 -0.364 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.453 -11.386 1.717 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -6.414 -10.106 1.123 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.952 -11.199 1.453 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.313 -7.957 0.468 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.867 -9.625 1.511 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -9.227 -6.382 0.527 1.00 0.00 H new ATOM 0 HH TYR A 50 -11.538 -6.250 0.487 1.00 0.00 H new ATOM 308 N GLY A 51 -9.143 -10.713 -1.849 1.00 0.00 N ATOM 309 CA GLY A 51 -10.496 -10.908 -2.443 1.00 0.00 C ATOM 310 C GLY A 51 -11.288 -9.603 -2.345 1.00 0.00 C ATOM 311 O GLY A 51 -10.722 -8.539 -2.193 1.00 0.00 O ATOM 0 H GLY A 51 -8.658 -9.865 -2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -10.407 -11.214 -3.485 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.023 -11.706 -1.920 1.00 0.00 H new HETATM 315 N NH2 A 52 -12.591 -9.639 -2.427 1.00 0.00 N TER 318 NH2 A 52