USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 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 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 30:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0052 USER MOD Single : A 36 GLN : amide:sc= -3.52 X(o=-3.5,f=-3.3) USER MOD Single : A 40 THR OG1 : rot 50:sc= -1.53 USER MOD Single : A 41 THR OG1 : rot 138:sc= 0.102 USER MOD Single : A 46 GLN : amide:sc= -0.952 K(o=-0.95,f=-3.3!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 1.9 K(o=1.9,f=-8.3!) USER MOD Single : A 55 THR OG1 : rot -72:sc= 0.113 USER MOD Single : A 58 GLN : amide:sc= -0.145 K(o=-0.14,f=-1.3!) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 ASN : amide:sc= -0.354 K(o=-0.35,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 20 2.000 -0.842 -4.672 1.00 31.22 N ATOM 19 CA GLY A 20 1.123 -1.944 -5.022 1.00 61.14 C ATOM 20 C GLY A 20 -0.195 -1.474 -5.606 1.00 5.43 C ATOM 21 O GLY A 20 -0.397 -0.277 -5.817 1.00 64.54 O ATOM 0 HA2 GLY A 20 1.626 -2.590 -5.742 1.00 61.14 H new ATOM 0 HA3 GLY A 20 0.929 -2.546 -4.134 1.00 61.14 H new ATOM 25 N CYS A 21 -1.094 -2.416 -5.868 1.00 62.11 N ATOM 26 CA CYS A 21 -2.398 -2.093 -6.433 1.00 14.12 C ATOM 27 C CYS A 21 -3.486 -2.978 -5.830 1.00 51.34 C ATOM 28 O CYS A 21 -3.210 -4.071 -5.335 1.00 51.02 O ATOM 29 CB CYS A 21 -2.375 -2.259 -7.954 1.00 24.05 C ATOM 30 SG CYS A 21 -1.733 -0.809 -8.850 1.00 10.21 S ATOM 0 H CYS A 21 -0.943 -3.410 -5.698 1.00 62.11 H new ATOM 0 HA CYS A 21 -2.623 -1.054 -6.192 1.00 14.12 H new ATOM 0 HB2 CYS A 21 -1.765 -3.127 -8.205 1.00 24.05 H new ATOM 0 HB3 CYS A 21 -3.387 -2.469 -8.301 1.00 24.05 H new ATOM 35 N THR A 22 -4.725 -2.497 -5.876 1.00 61.34 N ATOM 36 CA THR A 22 -5.854 -3.243 -5.335 1.00 53.32 C ATOM 37 C THR A 22 -6.816 -3.663 -6.441 1.00 12.15 C ATOM 38 O THR A 22 -7.011 -2.938 -7.416 1.00 42.43 O ATOM 39 CB THR A 22 -6.623 -2.415 -4.288 1.00 34.51 C ATOM 40 OG1 THR A 22 -6.983 -1.143 -4.837 1.00 2.33 O ATOM 41 CG2 THR A 22 -5.785 -2.214 -3.035 1.00 23.52 C ATOM 0 H THR A 22 -4.971 -1.594 -6.282 1.00 61.34 H new ATOM 0 HA THR A 22 -5.445 -4.133 -4.856 1.00 53.32 H new ATOM 0 HB THR A 22 -7.526 -2.962 -4.017 1.00 34.51 H new ATOM 0 HG1 THR A 22 -7.473 -0.624 -4.166 1.00 2.33 H new ATOM 0 HG21 THR A 22 -6.349 -1.627 -2.310 1.00 23.52 H new ATOM 0 HG22 THR A 22 -5.538 -3.184 -2.603 1.00 23.52 H new ATOM 0 HG23 THR A 22 -4.866 -1.687 -3.292 1.00 23.52 H new ATOM 49 N TYR A 23 -7.416 -4.837 -6.281 1.00 71.23 N ATOM 50 CA TYR A 23 -8.357 -5.355 -7.267 1.00 53.45 C ATOM 51 C TYR A 23 -9.733 -5.572 -6.646 1.00 14.14 C ATOM 52 O TYR A 23 -9.850 -6.030 -5.508 1.00 44.04 O ATOM 53 CB TYR A 23 -7.839 -6.667 -7.858 1.00 73.02 C ATOM 54 CG TYR A 23 -8.830 -7.353 -8.771 1.00 54.12 C ATOM 55 CD1 TYR A 23 -8.808 -7.133 -10.143 1.00 71.21 C ATOM 56 CD2 TYR A 23 -9.789 -8.220 -8.262 1.00 55.33 C ATOM 57 CE1 TYR A 23 -9.712 -7.757 -10.981 1.00 60.02 C ATOM 58 CE2 TYR A 23 -10.696 -8.849 -9.093 1.00 32.01 C ATOM 59 CZ TYR A 23 -10.654 -8.614 -10.451 1.00 63.44 C ATOM 60 OH TYR A 23 -11.556 -9.238 -11.282 1.00 71.21 O ATOM 0 H TYR A 23 -7.268 -5.448 -5.478 1.00 71.23 H new ATOM 0 HA TYR A 23 -8.451 -4.617 -8.064 1.00 53.45 H new ATOM 0 HB2 TYR A 23 -6.923 -6.469 -8.414 1.00 73.02 H new ATOM 0 HB3 TYR A 23 -7.578 -7.344 -7.045 1.00 73.02 H new ATOM 0 HD1 TYR A 23 -8.072 -6.463 -10.561 1.00 71.21 H new ATOM 0 HD2 TYR A 23 -9.826 -8.405 -7.199 1.00 55.33 H new ATOM 0 HE1 TYR A 23 -9.681 -7.575 -12.045 1.00 60.02 H new ATOM 0 HE2 TYR A 23 -11.434 -9.521 -8.681 1.00 32.01 H new ATOM 0 HH TYR A 23 -11.149 -9.374 -12.163 1.00 71.21 H new ATOM 70 N THR A 24 -10.776 -5.240 -7.401 1.00 10.01 N ATOM 71 CA THR A 24 -12.145 -5.397 -6.926 1.00 22.41 C ATOM 72 C THR A 24 -12.757 -6.698 -7.434 1.00 1.13 C ATOM 73 O THR A 24 -12.970 -6.867 -8.635 1.00 11.14 O ATOM 74 CB THR A 24 -13.032 -4.219 -7.368 1.00 51.44 C ATOM 75 OG1 THR A 24 -12.282 -2.999 -7.329 1.00 73.31 O ATOM 76 CG2 THR A 24 -14.256 -4.096 -6.473 1.00 22.40 C ATOM 0 H THR A 24 -10.698 -4.860 -8.345 1.00 10.01 H new ATOM 0 HA THR A 24 -12.101 -5.420 -5.837 1.00 22.41 H new ATOM 0 HB THR A 24 -13.366 -4.408 -8.388 1.00 51.44 H new ATOM 0 HG1 THR A 24 -12.853 -2.255 -7.613 1.00 73.31 H new ATOM 0 HG21 THR A 24 -14.867 -3.257 -6.805 1.00 22.40 H new ATOM 0 HG22 THR A 24 -14.841 -5.014 -6.528 1.00 22.40 H new ATOM 0 HG23 THR A 24 -13.939 -3.929 -5.444 1.00 22.40 H new ATOM 84 N ILE A 25 -13.038 -7.613 -6.513 1.00 22.44 N ATOM 85 CA ILE A 25 -13.627 -8.898 -6.868 1.00 74.11 C ATOM 86 C ILE A 25 -15.144 -8.792 -6.990 1.00 63.24 C ATOM 87 O ILE A 25 -15.849 -8.667 -5.990 1.00 0.52 O ATOM 88 CB ILE A 25 -13.282 -9.983 -5.830 1.00 41.54 C ATOM 89 CG1 ILE A 25 -11.779 -9.986 -5.545 1.00 43.40 C ATOM 90 CG2 ILE A 25 -13.736 -11.349 -6.321 1.00 71.12 C ATOM 91 CD1 ILE A 25 -11.360 -11.016 -4.520 1.00 73.41 C ATOM 0 H ILE A 25 -12.867 -7.488 -5.515 1.00 22.44 H new ATOM 0 HA ILE A 25 -13.205 -9.182 -7.832 1.00 74.11 H new ATOM 0 HB ILE A 25 -13.809 -9.759 -4.902 1.00 41.54 H new ATOM 0 HG12 ILE A 25 -11.242 -10.171 -6.475 1.00 43.40 H new ATOM 0 HG13 ILE A 25 -11.482 -8.997 -5.197 1.00 43.40 H new ATOM 0 HG21 ILE A 25 -13.485 -12.105 -5.577 1.00 71.12 H new ATOM 0 HG22 ILE A 25 -14.814 -11.339 -6.479 1.00 71.12 H new ATOM 0 HG23 ILE A 25 -13.234 -11.583 -7.260 1.00 71.12 H new ATOM 0 HD11 ILE A 25 -10.282 -10.961 -4.368 1.00 73.41 H new ATOM 0 HD12 ILE A 25 -11.870 -10.819 -3.577 1.00 73.41 H new ATOM 0 HD13 ILE A 25 -11.626 -12.012 -4.875 1.00 73.41 H new ATOM 103 N GLN A 26 -15.638 -8.846 -8.223 1.00 44.51 N ATOM 104 CA GLN A 26 -17.071 -8.757 -8.476 1.00 1.43 C ATOM 105 C GLN A 26 -17.628 -10.102 -8.930 1.00 11.24 C ATOM 106 O GLN A 26 -16.893 -10.996 -9.349 1.00 31.11 O ATOM 107 CB GLN A 26 -17.359 -7.689 -9.533 1.00 24.11 C ATOM 108 CG GLN A 26 -17.579 -6.302 -8.952 1.00 53.32 C ATOM 109 CD GLN A 26 -18.439 -5.426 -9.843 1.00 22.33 C ATOM 110 OE1 GLN A 26 -19.627 -5.690 -10.031 1.00 42.45 O ATOM 111 NE2 GLN A 26 -17.842 -4.377 -10.396 1.00 24.20 N ATOM 0 H GLN A 26 -15.067 -8.951 -9.062 1.00 44.51 H new ATOM 0 HA GLN A 26 -17.562 -8.477 -7.544 1.00 1.43 H new ATOM 0 HB2 GLN A 26 -16.527 -7.652 -10.236 1.00 24.11 H new ATOM 0 HB3 GLN A 26 -18.243 -7.980 -10.101 1.00 24.11 H new ATOM 0 HG2 GLN A 26 -18.051 -6.393 -7.974 1.00 53.32 H new ATOM 0 HG3 GLN A 26 -16.614 -5.820 -8.797 1.00 53.32 H new ATOM 0 HE21 GLN A 26 -16.855 -4.196 -10.212 1.00 24.20 H new ATOM 0 HE22 GLN A 26 -18.370 -3.752 -11.004 1.00 24.20 H new ATOM 120 N PRO A 27 -18.958 -10.251 -8.845 1.00 14.13 N ATOM 121 CA PRO A 27 -19.644 -11.484 -9.242 1.00 62.24 C ATOM 122 C PRO A 27 -19.196 -11.980 -10.613 1.00 61.10 C ATOM 123 O PRO A 27 -19.618 -11.455 -11.642 1.00 74.13 O ATOM 124 CB PRO A 27 -21.118 -11.075 -9.277 1.00 74.03 C ATOM 125 CG PRO A 27 -21.216 -9.929 -8.331 1.00 10.05 C ATOM 126 CD PRO A 27 -19.896 -9.227 -8.354 1.00 40.33 C ATOM 0 HA PRO A 27 -19.432 -12.306 -8.559 1.00 62.24 H new ATOM 0 HB2 PRO A 27 -21.425 -10.786 -10.282 1.00 74.03 H new ATOM 0 HB3 PRO A 27 -21.764 -11.897 -8.971 1.00 74.03 H new ATOM 0 HG2 PRO A 27 -22.018 -9.252 -8.627 1.00 10.05 H new ATOM 0 HG3 PRO A 27 -21.449 -10.278 -7.325 1.00 10.05 H new ATOM 0 HD2 PRO A 27 -19.918 -8.357 -9.011 1.00 40.33 H new ATOM 0 HD3 PRO A 27 -19.616 -8.871 -7.363 1.00 40.33 H new ATOM 134 N GLY A 28 -18.338 -12.996 -10.619 1.00 3.33 N ATOM 135 CA GLY A 28 -17.847 -13.545 -11.869 1.00 73.50 C ATOM 136 C GLY A 28 -16.340 -13.703 -11.882 1.00 3.54 C ATOM 137 O GLY A 28 -15.795 -14.465 -12.680 1.00 41.33 O ATOM 0 H GLY A 28 -17.974 -13.448 -9.780 1.00 3.33 H new ATOM 0 HA2 GLY A 28 -18.312 -14.515 -12.043 1.00 73.50 H new ATOM 0 HA3 GLY A 28 -18.148 -12.895 -12.691 1.00 73.50 H new ATOM 141 N ASP A 29 -15.664 -12.979 -10.996 1.00 2.00 N ATOM 142 CA ASP A 29 -14.209 -13.041 -10.909 1.00 15.25 C ATOM 143 C ASP A 29 -13.771 -14.032 -9.835 1.00 13.34 C ATOM 144 O ASP A 29 -14.288 -14.022 -8.717 1.00 2.34 O ATOM 145 CB ASP A 29 -13.636 -11.656 -10.606 1.00 50.53 C ATOM 146 CG ASP A 29 -14.354 -10.554 -11.361 1.00 71.33 C ATOM 147 OD1 ASP A 29 -14.689 -10.767 -12.546 1.00 30.44 O ATOM 148 OD2 ASP A 29 -14.582 -9.480 -10.768 1.00 11.23 O ATOM 0 H ASP A 29 -16.100 -12.343 -10.328 1.00 2.00 H new ATOM 0 HA ASP A 29 -13.826 -13.382 -11.871 1.00 15.25 H new ATOM 0 HB2 ASP A 29 -13.705 -11.464 -9.535 1.00 50.53 H new ATOM 0 HB3 ASP A 29 -12.577 -11.639 -10.865 1.00 50.53 H new ATOM 153 N THR A 30 -12.816 -14.889 -10.181 1.00 43.53 N ATOM 154 CA THR A 30 -12.310 -15.887 -9.249 1.00 25.44 C ATOM 155 C THR A 30 -10.840 -15.644 -8.926 1.00 2.41 C ATOM 156 O THR A 30 -10.112 -15.042 -9.716 1.00 1.22 O ATOM 157 CB THR A 30 -12.470 -17.313 -9.810 1.00 54.21 C ATOM 158 OG1 THR A 30 -12.370 -17.291 -11.238 1.00 41.03 O ATOM 159 CG2 THR A 30 -13.809 -17.908 -9.400 1.00 21.11 C ATOM 0 H THR A 30 -12.377 -14.911 -11.102 1.00 43.53 H new ATOM 0 HA THR A 30 -12.900 -15.794 -8.337 1.00 25.44 H new ATOM 0 HB THR A 30 -11.673 -17.933 -9.400 1.00 54.21 H new ATOM 0 HG1 THR A 30 -12.471 -18.201 -11.587 1.00 41.03 H new ATOM 0 HG21 THR A 30 -13.900 -18.915 -9.807 1.00 21.11 H new ATOM 0 HG22 THR A 30 -13.871 -17.950 -8.313 1.00 21.11 H new ATOM 0 HG23 THR A 30 -14.617 -17.286 -9.786 1.00 21.11 H new ATOM 167 N PHE A 31 -10.409 -16.115 -7.761 1.00 4.14 N ATOM 168 CA PHE A 31 -9.024 -15.948 -7.333 1.00 55.52 C ATOM 169 C PHE A 31 -8.060 -16.432 -8.412 1.00 21.34 C ATOM 170 O PHE A 31 -7.219 -15.673 -8.894 1.00 32.42 O ATOM 171 CB PHE A 31 -8.775 -16.710 -6.030 1.00 51.50 C ATOM 172 CG PHE A 31 -8.984 -15.875 -4.799 1.00 31.55 C ATOM 173 CD1 PHE A 31 -7.994 -15.779 -3.835 1.00 24.45 C ATOM 174 CD2 PHE A 31 -10.171 -15.188 -4.605 1.00 14.03 C ATOM 175 CE1 PHE A 31 -8.182 -15.012 -2.700 1.00 75.42 C ATOM 176 CE2 PHE A 31 -10.366 -14.419 -3.473 1.00 22.22 C ATOM 177 CZ PHE A 31 -9.371 -14.332 -2.519 1.00 23.22 C ATOM 0 H PHE A 31 -10.998 -16.616 -7.096 1.00 4.14 H new ATOM 0 HA PHE A 31 -8.847 -14.886 -7.163 1.00 55.52 H new ATOM 0 HB2 PHE A 31 -9.439 -17.574 -5.991 1.00 51.50 H new ATOM 0 HB3 PHE A 31 -7.754 -17.092 -6.031 1.00 51.50 H new ATOM 0 HD1 PHE A 31 -7.063 -16.310 -3.972 1.00 24.45 H new ATOM 0 HD2 PHE A 31 -10.953 -15.254 -5.347 1.00 14.03 H new ATOM 0 HE1 PHE A 31 -7.401 -14.945 -1.957 1.00 75.42 H new ATOM 0 HE2 PHE A 31 -11.295 -13.887 -3.335 1.00 22.22 H new ATOM 0 HZ PHE A 31 -9.522 -13.733 -1.633 1.00 23.22 H new ATOM 187 N TRP A 32 -8.188 -17.701 -8.784 1.00 2.31 N ATOM 188 CA TRP A 32 -7.327 -18.288 -9.805 1.00 12.22 C ATOM 189 C TRP A 32 -7.321 -17.434 -11.068 1.00 72.42 C ATOM 190 O TRP A 32 -6.262 -17.107 -11.602 1.00 62.42 O ATOM 191 CB TRP A 32 -7.790 -19.708 -10.136 1.00 4.32 C ATOM 192 CG TRP A 32 -6.890 -20.415 -11.103 1.00 64.12 C ATOM 193 CD1 TRP A 32 -5.535 -20.560 -11.007 1.00 0.30 C ATOM 194 CD2 TRP A 32 -7.280 -21.072 -12.314 1.00 33.22 C ATOM 195 NE1 TRP A 32 -5.060 -21.267 -12.085 1.00 30.20 N ATOM 196 CE2 TRP A 32 -6.111 -21.594 -12.901 1.00 2.13 C ATOM 197 CE3 TRP A 32 -8.504 -21.273 -12.958 1.00 10.50 C ATOM 198 CZ2 TRP A 32 -6.132 -22.300 -14.100 1.00 62.52 C ATOM 199 CZ3 TRP A 32 -8.523 -21.974 -14.149 1.00 11.25 C ATOM 200 CH2 TRP A 32 -7.344 -22.482 -14.709 1.00 43.43 C ATOM 0 H TRP A 32 -8.879 -18.343 -8.394 1.00 2.31 H new ATOM 0 HA TRP A 32 -6.311 -18.327 -9.411 1.00 12.22 H new ATOM 0 HB2 TRP A 32 -7.849 -20.288 -9.215 1.00 4.32 H new ATOM 0 HB3 TRP A 32 -8.797 -19.667 -10.551 1.00 4.32 H new ATOM 0 HD1 TRP A 32 -4.927 -20.175 -10.202 1.00 0.30 H new ATOM 0 HE1 TRP A 32 -4.083 -21.509 -12.251 1.00 30.20 H new ATOM 0 HE3 TRP A 32 -9.419 -20.887 -12.533 1.00 10.50 H new ATOM 0 HZ2 TRP A 32 -5.224 -22.691 -14.535 1.00 62.52 H new ATOM 0 HZ3 TRP A 32 -9.463 -22.133 -14.657 1.00 11.25 H new ATOM 0 HH2 TRP A 32 -7.392 -23.028 -15.640 1.00 43.43 H new ATOM 211 N ALA A 33 -8.511 -17.077 -11.541 1.00 45.43 N ATOM 212 CA ALA A 33 -8.641 -16.259 -12.741 1.00 31.11 C ATOM 213 C ALA A 33 -7.784 -15.001 -12.644 1.00 71.52 C ATOM 214 O ALA A 33 -7.010 -14.696 -13.551 1.00 42.44 O ATOM 215 CB ALA A 33 -10.099 -15.890 -12.972 1.00 60.21 C ATOM 0 H ALA A 33 -9.398 -17.341 -11.112 1.00 45.43 H new ATOM 0 HA ALA A 33 -8.286 -16.844 -13.590 1.00 31.11 H new ATOM 0 HB1 ALA A 33 -10.182 -15.279 -13.871 1.00 60.21 H new ATOM 0 HB2 ALA A 33 -10.689 -16.798 -13.095 1.00 60.21 H new ATOM 0 HB3 ALA A 33 -10.472 -15.328 -12.116 1.00 60.21 H new ATOM 221 N ILE A 34 -7.928 -14.276 -11.540 1.00 74.41 N ATOM 222 CA ILE A 34 -7.167 -13.052 -11.326 1.00 21.21 C ATOM 223 C ILE A 34 -5.667 -13.329 -11.333 1.00 74.20 C ATOM 224 O ILE A 34 -4.887 -12.563 -11.898 1.00 31.41 O ATOM 225 CB ILE A 34 -7.547 -12.379 -9.994 1.00 3.31 C ATOM 226 CG1 ILE A 34 -9.042 -12.056 -9.969 1.00 33.44 C ATOM 227 CG2 ILE A 34 -6.724 -11.116 -9.785 1.00 62.22 C ATOM 228 CD1 ILE A 34 -9.584 -11.810 -8.578 1.00 21.32 C ATOM 0 H ILE A 34 -8.565 -14.515 -10.780 1.00 74.41 H new ATOM 0 HA ILE A 34 -7.414 -12.379 -12.147 1.00 21.21 H new ATOM 0 HB ILE A 34 -7.330 -13.070 -9.180 1.00 3.31 H new ATOM 0 HG12 ILE A 34 -9.225 -11.174 -10.583 1.00 33.44 H new ATOM 0 HG13 ILE A 34 -9.591 -12.880 -10.424 1.00 33.44 H new ATOM 0 HG21 ILE A 34 -7.004 -10.652 -8.839 1.00 62.22 H new ATOM 0 HG22 ILE A 34 -5.665 -11.371 -9.764 1.00 62.22 H new ATOM 0 HG23 ILE A 34 -6.913 -10.419 -10.602 1.00 62.22 H new ATOM 0 HD11 ILE A 34 -10.649 -11.587 -8.637 1.00 21.32 H new ATOM 0 HD12 ILE A 34 -9.433 -12.699 -7.966 1.00 21.32 H new ATOM 0 HD13 ILE A 34 -9.061 -10.966 -8.128 1.00 21.32 H new ATOM 240 N ALA A 35 -5.272 -14.430 -10.703 1.00 24.41 N ATOM 241 CA ALA A 35 -3.866 -14.811 -10.640 1.00 31.21 C ATOM 242 C ALA A 35 -3.275 -14.963 -12.038 1.00 33.25 C ATOM 243 O ALA A 35 -2.252 -14.359 -12.357 1.00 51.31 O ATOM 244 CB ALA A 35 -3.704 -16.103 -9.853 1.00 31.21 C ATOM 0 H ALA A 35 -5.905 -15.074 -10.229 1.00 24.41 H new ATOM 0 HA ALA A 35 -3.322 -14.016 -10.129 1.00 31.21 H new ATOM 0 HB1 ALA A 35 -2.649 -16.376 -9.814 1.00 31.21 H new ATOM 0 HB2 ALA A 35 -4.080 -15.961 -8.840 1.00 31.21 H new ATOM 0 HB3 ALA A 35 -4.267 -16.899 -10.341 1.00 31.21 H new ATOM 250 N GLN A 36 -3.926 -15.774 -12.865 1.00 71.40 N ATOM 251 CA GLN A 36 -3.463 -16.006 -14.228 1.00 71.11 C ATOM 252 C GLN A 36 -3.395 -14.698 -15.010 1.00 31.33 C ATOM 253 O GLN A 36 -2.613 -14.567 -15.952 1.00 14.34 O ATOM 254 CB GLN A 36 -4.388 -16.993 -14.942 1.00 63.44 C ATOM 255 CG GLN A 36 -4.565 -18.307 -14.199 1.00 34.40 C ATOM 256 CD GLN A 36 -5.524 -19.249 -14.900 1.00 33.41 C ATOM 257 OE1 GLN A 36 -5.112 -20.100 -15.689 1.00 42.43 O ATOM 258 NE2 GLN A 36 -6.813 -19.103 -14.614 1.00 61.34 N ATOM 0 H GLN A 36 -4.775 -16.281 -12.615 1.00 71.40 H new ATOM 0 HA GLN A 36 -2.460 -16.430 -14.177 1.00 71.11 H new ATOM 0 HB2 GLN A 36 -5.364 -16.529 -15.080 1.00 63.44 H new ATOM 0 HB3 GLN A 36 -3.990 -17.198 -15.936 1.00 63.44 H new ATOM 0 HG2 GLN A 36 -3.595 -18.794 -14.094 1.00 34.40 H new ATOM 0 HG3 GLN A 36 -4.931 -18.104 -13.193 1.00 34.40 H new ATOM 0 HE21 GLN A 36 -7.111 -18.385 -13.954 1.00 61.34 H new ATOM 0 HE22 GLN A 36 -7.505 -19.709 -15.054 1.00 61.34 H new ATOM 267 N ARG A 37 -4.219 -13.734 -14.613 1.00 11.02 N ATOM 268 CA ARG A 37 -4.253 -12.437 -15.277 1.00 54.24 C ATOM 269 C ARG A 37 -3.106 -11.551 -14.801 1.00 23.31 C ATOM 270 O ARG A 37 -2.224 -11.188 -15.580 1.00 32.12 O ATOM 271 CB ARG A 37 -5.591 -11.741 -15.016 1.00 63.31 C ATOM 272 CG ARG A 37 -6.009 -10.789 -16.125 1.00 21.42 C ATOM 273 CD ARG A 37 -6.603 -11.538 -17.308 1.00 24.44 C ATOM 274 NE ARG A 37 -6.924 -10.644 -18.416 1.00 40.14 N ATOM 275 CZ ARG A 37 -7.456 -11.055 -19.562 1.00 34.12 C ATOM 276 NH1 ARG A 37 -7.726 -12.340 -19.748 1.00 13.23 N ATOM 277 NH2 ARG A 37 -7.721 -10.180 -20.524 1.00 25.41 N ATOM 0 H ARG A 37 -4.872 -13.827 -13.835 1.00 11.02 H new ATOM 0 HA ARG A 37 -4.140 -12.603 -16.348 1.00 54.24 H new ATOM 0 HB2 ARG A 37 -6.365 -12.497 -14.887 1.00 63.31 H new ATOM 0 HB3 ARG A 37 -5.526 -11.188 -14.079 1.00 63.31 H new ATOM 0 HG2 ARG A 37 -6.739 -10.078 -15.739 1.00 21.42 H new ATOM 0 HG3 ARG A 37 -5.145 -10.212 -16.455 1.00 21.42 H new ATOM 0 HD2 ARG A 37 -5.898 -12.297 -17.647 1.00 24.44 H new ATOM 0 HD3 ARG A 37 -7.506 -12.060 -16.990 1.00 24.44 H new ATOM 0 HE ARG A 37 -6.729 -9.649 -18.304 1.00 40.14 H new ATOM 0 HH11 ARG A 37 -7.525 -13.015 -19.010 1.00 13.23 H new ATOM 0 HH12 ARG A 37 -8.134 -12.653 -20.629 1.00 13.23 H new ATOM 0 HH21 ARG A 37 -7.516 -9.191 -20.384 1.00 25.41 H new ATOM 0 HH22 ARG A 37 -8.129 -10.497 -21.403 1.00 25.41 H new ATOM 291 N ARG A 38 -3.124 -11.207 -13.517 1.00 71.43 N ATOM 292 CA ARG A 38 -2.086 -10.363 -12.938 1.00 33.24 C ATOM 293 C ARG A 38 -0.699 -10.917 -13.248 1.00 23.12 C ATOM 294 O ARG A 38 0.263 -10.164 -13.396 1.00 13.12 O ATOM 295 CB ARG A 38 -2.276 -10.252 -11.424 1.00 31.23 C ATOM 296 CG ARG A 38 -3.641 -9.719 -11.018 1.00 45.04 C ATOM 297 CD ARG A 38 -3.807 -8.259 -11.410 1.00 21.01 C ATOM 298 NE ARG A 38 -3.136 -7.361 -10.473 1.00 75.40 N ATOM 299 CZ ARG A 38 -3.302 -6.043 -10.472 1.00 62.30 C ATOM 300 NH1 ARG A 38 -4.111 -5.473 -11.353 1.00 55.34 N ATOM 301 NH2 ARG A 38 -2.657 -5.293 -9.588 1.00 22.23 N ATOM 0 H ARG A 38 -3.846 -11.500 -12.858 1.00 71.43 H new ATOM 0 HA ARG A 38 -2.169 -9.371 -13.382 1.00 33.24 H new ATOM 0 HB2 ARG A 38 -2.131 -11.235 -10.975 1.00 31.23 H new ATOM 0 HB3 ARG A 38 -1.504 -9.599 -11.017 1.00 31.23 H new ATOM 0 HG2 ARG A 38 -4.421 -10.315 -11.491 1.00 45.04 H new ATOM 0 HG3 ARG A 38 -3.769 -9.825 -9.941 1.00 45.04 H new ATOM 0 HD2 ARG A 38 -3.405 -8.105 -12.411 1.00 21.01 H new ATOM 0 HD3 ARG A 38 -4.868 -8.013 -11.451 1.00 21.01 H new ATOM 0 HE ARG A 38 -2.506 -7.768 -9.782 1.00 75.40 H new ATOM 0 HH11 ARG A 38 -4.608 -6.046 -12.034 1.00 55.34 H new ATOM 0 HH12 ARG A 38 -4.237 -4.461 -11.350 1.00 55.34 H new ATOM 0 HH21 ARG A 38 -2.033 -5.728 -8.909 1.00 22.23 H new ATOM 0 HH22 ARG A 38 -2.785 -4.281 -9.588 1.00 22.23 H new ATOM 315 N GLY A 39 -0.603 -12.240 -13.344 1.00 41.24 N ATOM 316 CA GLY A 39 0.671 -12.872 -13.636 1.00 14.05 C ATOM 317 C GLY A 39 1.217 -13.646 -12.453 1.00 23.43 C ATOM 318 O GLY A 39 2.413 -13.934 -12.388 1.00 31.33 O ATOM 0 H GLY A 39 -1.384 -12.885 -13.225 1.00 41.24 H new ATOM 0 HA2 GLY A 39 0.553 -13.546 -14.484 1.00 14.05 H new ATOM 0 HA3 GLY A 39 1.392 -12.110 -13.932 1.00 14.05 H new ATOM 322 N THR A 40 0.341 -13.984 -11.512 1.00 75.42 N ATOM 323 CA THR A 40 0.742 -14.727 -10.324 1.00 61.45 C ATOM 324 C THR A 40 -0.143 -15.950 -10.116 1.00 34.55 C ATOM 325 O THR A 40 -1.017 -16.245 -10.932 1.00 41.02 O ATOM 326 CB THR A 40 0.685 -13.845 -9.063 1.00 54.34 C ATOM 327 OG1 THR A 40 1.372 -14.487 -7.984 1.00 43.01 O ATOM 328 CG2 THR A 40 -0.756 -13.569 -8.661 1.00 33.10 C ATOM 0 H THR A 40 -0.652 -13.755 -11.550 1.00 75.42 H new ATOM 0 HA THR A 40 1.771 -15.050 -10.486 1.00 61.45 H new ATOM 0 HB THR A 40 1.171 -12.896 -9.288 1.00 54.34 H new ATOM 0 HG1 THR A 40 2.258 -14.777 -8.287 1.00 43.01 H new ATOM 0 HG21 THR A 40 -0.771 -12.944 -7.768 1.00 33.10 H new ATOM 0 HG22 THR A 40 -1.268 -13.053 -9.473 1.00 33.10 H new ATOM 0 HG23 THR A 40 -1.263 -14.511 -8.453 1.00 33.10 H new ATOM 336 N THR A 41 0.087 -16.661 -9.016 1.00 35.04 N ATOM 337 CA THR A 41 -0.690 -17.853 -8.699 1.00 72.05 C ATOM 338 C THR A 41 -1.577 -17.624 -7.481 1.00 23.34 C ATOM 339 O THR A 41 -1.427 -16.631 -6.769 1.00 24.23 O ATOM 340 CB THR A 41 0.223 -19.065 -8.436 1.00 21.03 C ATOM 341 OG1 THR A 41 0.917 -18.895 -7.195 1.00 11.23 O ATOM 342 CG2 THR A 41 1.228 -19.241 -9.564 1.00 72.23 C ATOM 0 H THR A 41 0.806 -16.432 -8.329 1.00 35.04 H new ATOM 0 HA THR A 41 -1.317 -18.062 -9.566 1.00 72.05 H new ATOM 0 HB THR A 41 -0.401 -19.957 -8.384 1.00 21.03 H new ATOM 0 HG1 THR A 41 0.930 -19.745 -6.708 1.00 11.23 H new ATOM 0 HG21 THR A 41 1.862 -20.103 -9.356 1.00 72.23 H new ATOM 0 HG22 THR A 41 0.697 -19.399 -10.503 1.00 72.23 H new ATOM 0 HG23 THR A 41 1.846 -18.347 -9.643 1.00 72.23 H new ATOM 350 N VAL A 42 -2.501 -18.550 -7.245 1.00 21.23 N ATOM 351 CA VAL A 42 -3.411 -18.450 -6.110 1.00 21.20 C ATOM 352 C VAL A 42 -2.644 -18.281 -4.803 1.00 43.15 C ATOM 353 O VAL A 42 -3.079 -17.561 -3.905 1.00 11.22 O ATOM 354 CB VAL A 42 -4.315 -19.693 -6.004 1.00 41.23 C ATOM 355 CG1 VAL A 42 -5.349 -19.509 -4.904 1.00 54.25 C ATOM 356 CG2 VAL A 42 -4.988 -19.976 -7.339 1.00 31.43 C ATOM 0 H VAL A 42 -2.639 -19.378 -7.825 1.00 21.23 H new ATOM 0 HA VAL A 42 -4.032 -17.571 -6.280 1.00 21.20 H new ATOM 0 HB VAL A 42 -3.695 -20.552 -5.746 1.00 41.23 H new ATOM 0 HG11 VAL A 42 -5.978 -20.397 -4.844 1.00 54.25 H new ATOM 0 HG12 VAL A 42 -4.843 -19.358 -3.951 1.00 54.25 H new ATOM 0 HG13 VAL A 42 -5.968 -18.640 -5.128 1.00 54.25 H new ATOM 0 HG21 VAL A 42 -5.623 -20.857 -7.247 1.00 31.43 H new ATOM 0 HG22 VAL A 42 -5.596 -19.119 -7.629 1.00 31.43 H new ATOM 0 HG23 VAL A 42 -4.228 -20.155 -8.099 1.00 31.43 H new ATOM 366 N ASP A 43 -1.499 -18.949 -4.705 1.00 55.42 N ATOM 367 CA ASP A 43 -0.669 -18.871 -3.509 1.00 34.14 C ATOM 368 C ASP A 43 -0.401 -17.419 -3.127 1.00 0.25 C ATOM 369 O ASP A 43 -0.466 -17.052 -1.953 1.00 75.31 O ATOM 370 CB ASP A 43 0.653 -19.606 -3.731 1.00 44.22 C ATOM 371 CG ASP A 43 0.454 -21.002 -4.286 1.00 72.41 C ATOM 372 OD1 ASP A 43 -0.441 -21.717 -3.787 1.00 25.42 O ATOM 373 OD2 ASP A 43 1.191 -21.380 -5.220 1.00 62.31 O ATOM 0 H ASP A 43 -1.125 -19.550 -5.439 1.00 55.42 H new ATOM 0 HA ASP A 43 -1.208 -19.349 -2.691 1.00 34.14 H new ATOM 0 HB2 ASP A 43 1.274 -19.031 -4.417 1.00 44.22 H new ATOM 0 HB3 ASP A 43 1.194 -19.667 -2.787 1.00 44.22 H new ATOM 378 N VAL A 44 -0.097 -16.596 -4.125 1.00 54.23 N ATOM 379 CA VAL A 44 0.181 -15.183 -3.894 1.00 62.43 C ATOM 380 C VAL A 44 -1.109 -14.389 -3.728 1.00 52.35 C ATOM 381 O VAL A 44 -1.221 -13.546 -2.838 1.00 3.22 O ATOM 382 CB VAL A 44 1.000 -14.577 -5.049 1.00 41.31 C ATOM 383 CG1 VAL A 44 1.453 -13.167 -4.700 1.00 30.22 C ATOM 384 CG2 VAL A 44 2.192 -15.462 -5.379 1.00 62.21 C ATOM 0 H VAL A 44 -0.037 -16.883 -5.102 1.00 54.23 H new ATOM 0 HA VAL A 44 0.763 -15.121 -2.974 1.00 62.43 H new ATOM 0 HB VAL A 44 0.363 -14.521 -5.932 1.00 41.31 H new ATOM 0 HG11 VAL A 44 2.030 -12.755 -5.528 1.00 30.22 H new ATOM 0 HG12 VAL A 44 0.581 -12.539 -4.518 1.00 30.22 H new ATOM 0 HG13 VAL A 44 2.073 -13.195 -3.804 1.00 30.22 H new ATOM 0 HG21 VAL A 44 2.759 -15.018 -6.197 1.00 62.21 H new ATOM 0 HG22 VAL A 44 2.832 -15.553 -4.501 1.00 62.21 H new ATOM 0 HG23 VAL A 44 1.840 -16.450 -5.675 1.00 62.21 H new ATOM 394 N ILE A 45 -2.082 -14.663 -4.591 1.00 64.34 N ATOM 395 CA ILE A 45 -3.365 -13.975 -4.539 1.00 53.23 C ATOM 396 C ILE A 45 -3.999 -14.097 -3.158 1.00 2.44 C ATOM 397 O ILE A 45 -4.747 -13.219 -2.728 1.00 74.34 O ATOM 398 CB ILE A 45 -4.344 -14.529 -5.591 1.00 54.02 C ATOM 399 CG1 ILE A 45 -3.772 -14.346 -6.998 1.00 54.15 C ATOM 400 CG2 ILE A 45 -5.697 -13.843 -5.470 1.00 4.54 C ATOM 401 CD1 ILE A 45 -3.617 -12.897 -7.404 1.00 13.11 C ATOM 0 H ILE A 45 -2.005 -15.357 -5.335 1.00 64.34 H new ATOM 0 HA ILE A 45 -3.168 -12.925 -4.755 1.00 53.23 H new ATOM 0 HB ILE A 45 -4.482 -15.595 -5.411 1.00 54.02 H new ATOM 0 HG12 ILE A 45 -2.800 -14.836 -7.053 1.00 54.15 H new ATOM 0 HG13 ILE A 45 -4.423 -14.848 -7.714 1.00 54.15 H new ATOM 0 HG21 ILE A 45 -6.377 -14.246 -6.220 1.00 4.54 H new ATOM 0 HG22 ILE A 45 -6.107 -14.020 -4.476 1.00 4.54 H new ATOM 0 HG23 ILE A 45 -5.577 -12.771 -5.627 1.00 4.54 H new ATOM 0 HD11 ILE A 45 -3.206 -12.844 -8.412 1.00 13.11 H new ATOM 0 HD12 ILE A 45 -4.590 -12.407 -7.382 1.00 13.11 H new ATOM 0 HD13 ILE A 45 -2.942 -12.395 -6.711 1.00 13.11 H new ATOM 413 N GLN A 46 -3.691 -15.189 -2.466 1.00 34.20 N ATOM 414 CA GLN A 46 -4.230 -15.425 -1.132 1.00 12.23 C ATOM 415 C GLN A 46 -3.247 -14.967 -0.059 1.00 54.11 C ATOM 416 O GLN A 46 -3.639 -14.357 0.936 1.00 40.12 O ATOM 417 CB GLN A 46 -4.554 -16.908 -0.944 1.00 22.01 C ATOM 418 CG GLN A 46 -5.879 -17.324 -1.561 1.00 32.40 C ATOM 419 CD GLN A 46 -6.191 -18.791 -1.339 1.00 32.22 C ATOM 420 OE1 GLN A 46 -6.561 -19.507 -2.270 1.00 23.20 O ATOM 421 NE2 GLN A 46 -6.044 -19.247 -0.100 1.00 64.14 N ATOM 0 H GLN A 46 -3.071 -15.924 -2.807 1.00 34.20 H new ATOM 0 HA GLN A 46 -5.147 -14.845 -1.031 1.00 12.23 H new ATOM 0 HB2 GLN A 46 -3.755 -17.505 -1.384 1.00 22.01 H new ATOM 0 HB3 GLN A 46 -4.572 -17.135 0.122 1.00 22.01 H new ATOM 0 HG2 GLN A 46 -6.679 -16.718 -1.136 1.00 32.40 H new ATOM 0 HG3 GLN A 46 -5.857 -17.119 -2.631 1.00 32.40 H new ATOM 0 HE21 GLN A 46 -5.735 -18.618 0.641 1.00 64.14 H new ATOM 0 HE22 GLN A 46 -6.240 -20.226 0.110 1.00 64.14 H new ATOM 430 N SER A 47 -1.969 -15.266 -0.268 1.00 52.43 N ATOM 431 CA SER A 47 -0.930 -14.888 0.683 1.00 74.20 C ATOM 432 C SER A 47 -0.978 -13.391 0.974 1.00 33.31 C ATOM 433 O SER A 47 -0.754 -12.959 2.106 1.00 62.43 O ATOM 434 CB SER A 47 0.449 -15.270 0.143 1.00 72.35 C ATOM 435 OG SER A 47 1.479 -14.630 0.875 1.00 20.24 O ATOM 0 H SER A 47 -1.628 -15.769 -1.087 1.00 52.43 H new ATOM 0 HA SER A 47 -1.110 -15.427 1.613 1.00 74.20 H new ATOM 0 HB2 SER A 47 0.578 -16.351 0.198 1.00 72.35 H new ATOM 0 HB3 SER A 47 0.520 -14.993 -0.909 1.00 72.35 H new ATOM 0 HG SER A 47 2.350 -14.892 0.511 1.00 20.24 H new ATOM 441 N LEU A 48 -1.272 -12.604 -0.055 1.00 33.22 N ATOM 442 CA LEU A 48 -1.350 -11.155 0.089 1.00 52.43 C ATOM 443 C LEU A 48 -2.569 -10.754 0.914 1.00 5.24 C ATOM 444 O LEU A 48 -2.584 -9.696 1.542 1.00 54.22 O ATOM 445 CB LEU A 48 -1.411 -10.489 -1.287 1.00 42.31 C ATOM 446 CG LEU A 48 -0.102 -10.461 -2.078 1.00 12.04 C ATOM 447 CD1 LEU A 48 -0.321 -9.845 -3.451 1.00 0.34 C ATOM 448 CD2 LEU A 48 0.967 -9.696 -1.312 1.00 3.12 C ATOM 0 H LEU A 48 -1.460 -12.945 -0.998 1.00 33.22 H new ATOM 0 HA LEU A 48 -0.454 -10.818 0.611 1.00 52.43 H new ATOM 0 HB2 LEU A 48 -2.163 -11.004 -1.885 1.00 42.31 H new ATOM 0 HB3 LEU A 48 -1.756 -9.463 -1.157 1.00 42.31 H new ATOM 0 HG LEU A 48 0.241 -11.487 -2.214 1.00 12.04 H new ATOM 0 HD11 LEU A 48 0.621 -9.834 -3.999 1.00 0.34 H new ATOM 0 HD12 LEU A 48 -1.054 -10.435 -4.002 1.00 0.34 H new ATOM 0 HD13 LEU A 48 -0.687 -8.825 -3.338 1.00 0.34 H new ATOM 0 HD21 LEU A 48 1.891 -9.686 -1.889 1.00 3.12 H new ATOM 0 HD22 LEU A 48 0.632 -8.672 -1.145 1.00 3.12 H new ATOM 0 HD23 LEU A 48 1.144 -10.181 -0.352 1.00 3.12 H new ATOM 460 N ASN A 49 -3.587 -11.608 0.910 1.00 23.15 N ATOM 461 CA ASN A 49 -4.809 -11.344 1.661 1.00 51.33 C ATOM 462 C ASN A 49 -5.139 -12.508 2.590 1.00 13.42 C ATOM 463 O ASN A 49 -6.070 -13.279 2.354 1.00 43.51 O ATOM 464 CB ASN A 49 -5.976 -11.094 0.703 1.00 20.21 C ATOM 465 CG ASN A 49 -5.622 -10.111 -0.396 1.00 61.32 C ATOM 466 OD1 ASN A 49 -5.748 -8.899 -0.224 1.00 51.23 O ATOM 467 ND2 ASN A 49 -5.176 -10.632 -1.534 1.00 0.53 N ATOM 0 H ASN A 49 -3.590 -12.489 0.395 1.00 23.15 H new ATOM 0 HA ASN A 49 -4.648 -10.453 2.268 1.00 51.33 H new ATOM 0 HB2 ASN A 49 -6.284 -12.039 0.256 1.00 20.21 H new ATOM 0 HB3 ASN A 49 -6.829 -10.714 1.265 1.00 20.21 H new ATOM 0 HD21 ASN A 49 -4.922 -10.020 -2.310 1.00 0.53 H new ATOM 0 HD22 ASN A 49 -5.088 -11.643 -1.632 1.00 0.53 H new ATOM 474 N PRO A 50 -4.360 -12.639 3.674 1.00 40.21 N ATOM 475 CA PRO A 50 -4.551 -13.705 4.662 1.00 43.12 C ATOM 476 C PRO A 50 -5.824 -13.517 5.479 1.00 0.44 C ATOM 477 O PRO A 50 -6.331 -14.461 6.083 1.00 1.13 O ATOM 478 CB PRO A 50 -3.316 -13.583 5.559 1.00 53.54 C ATOM 479 CG PRO A 50 -2.891 -12.161 5.426 1.00 52.10 C ATOM 480 CD PRO A 50 -3.233 -11.756 4.019 1.00 61.03 C ATOM 0 HA PRO A 50 -4.658 -14.682 4.191 1.00 43.12 H new ATOM 0 HB2 PRO A 50 -3.552 -13.831 6.594 1.00 53.54 H new ATOM 0 HB3 PRO A 50 -2.526 -14.264 5.241 1.00 53.54 H new ATOM 0 HG2 PRO A 50 -3.407 -11.530 6.150 1.00 52.10 H new ATOM 0 HG3 PRO A 50 -1.823 -12.054 5.614 1.00 52.10 H new ATOM 0 HD2 PRO A 50 -3.514 -10.704 3.961 1.00 61.03 H new ATOM 0 HD3 PRO A 50 -2.389 -11.899 3.344 1.00 61.03 H new ATOM 488 N GLY A 51 -6.337 -12.290 5.494 1.00 43.21 N ATOM 489 CA GLY A 51 -7.547 -12.000 6.241 1.00 70.55 C ATOM 490 C GLY A 51 -8.766 -12.686 5.657 1.00 73.32 C ATOM 491 O GLY A 51 -9.695 -13.042 6.383 1.00 42.23 O ATOM 0 H GLY A 51 -5.936 -11.492 5.002 1.00 43.21 H new ATOM 0 HA2 GLY A 51 -7.416 -12.317 7.276 1.00 70.55 H new ATOM 0 HA3 GLY A 51 -7.712 -10.923 6.256 1.00 70.55 H new ATOM 495 N VAL A 52 -8.766 -12.872 4.340 1.00 4.35 N ATOM 496 CA VAL A 52 -9.880 -13.519 3.659 1.00 14.11 C ATOM 497 C VAL A 52 -9.567 -14.980 3.358 1.00 63.12 C ATOM 498 O VAL A 52 -8.418 -15.339 3.099 1.00 60.14 O ATOM 499 CB VAL A 52 -10.228 -12.798 2.343 1.00 35.11 C ATOM 500 CG1 VAL A 52 -10.633 -11.357 2.614 1.00 33.23 C ATOM 501 CG2 VAL A 52 -9.055 -12.858 1.377 1.00 72.23 C ATOM 0 H VAL A 52 -8.006 -12.583 3.724 1.00 4.35 H new ATOM 0 HA VAL A 52 -10.736 -13.466 4.332 1.00 14.11 H new ATOM 0 HB VAL A 52 -11.075 -13.307 1.883 1.00 35.11 H new ATOM 0 HG11 VAL A 52 -10.875 -10.864 1.673 1.00 33.23 H new ATOM 0 HG12 VAL A 52 -11.506 -11.341 3.267 1.00 33.23 H new ATOM 0 HG13 VAL A 52 -9.809 -10.832 3.097 1.00 33.23 H new ATOM 0 HG21 VAL A 52 -9.318 -12.344 0.453 1.00 72.23 H new ATOM 0 HG22 VAL A 52 -8.188 -12.374 1.827 1.00 72.23 H new ATOM 0 HG23 VAL A 52 -8.817 -13.899 1.158 1.00 72.23 H new ATOM 511 N VAL A 53 -10.596 -15.820 3.393 1.00 32.22 N ATOM 512 CA VAL A 53 -10.431 -17.243 3.122 1.00 34.34 C ATOM 513 C VAL A 53 -11.273 -17.676 1.927 1.00 21.32 C ATOM 514 O VAL A 53 -12.274 -17.048 1.581 1.00 63.31 O ATOM 515 CB VAL A 53 -10.819 -18.096 4.345 1.00 10.11 C ATOM 516 CG1 VAL A 53 -9.709 -18.073 5.385 1.00 35.54 C ATOM 517 CG2 VAL A 53 -12.130 -17.606 4.941 1.00 31.54 C ATOM 0 H VAL A 53 -11.553 -15.540 3.606 1.00 32.22 H new ATOM 0 HA VAL A 53 -9.376 -17.402 2.897 1.00 34.34 H new ATOM 0 HB VAL A 53 -10.957 -19.127 4.019 1.00 10.11 H new ATOM 0 HG11 VAL A 53 -10.000 -18.681 6.242 1.00 35.54 H new ATOM 0 HG12 VAL A 53 -8.794 -18.475 4.950 1.00 35.54 H new ATOM 0 HG13 VAL A 53 -9.536 -17.047 5.710 1.00 35.54 H new ATOM 0 HG21 VAL A 53 -12.389 -18.220 5.804 1.00 31.54 H new ATOM 0 HG22 VAL A 53 -12.022 -16.567 5.254 1.00 31.54 H new ATOM 0 HG23 VAL A 53 -12.920 -17.679 4.193 1.00 31.54 H new ATOM 527 N PRO A 54 -10.860 -18.776 1.280 1.00 21.22 N ATOM 528 CA PRO A 54 -11.562 -19.319 0.114 1.00 74.23 C ATOM 529 C PRO A 54 -12.914 -19.923 0.480 1.00 23.22 C ATOM 530 O PRO A 54 -13.829 -19.968 -0.342 1.00 74.31 O ATOM 531 CB PRO A 54 -10.613 -20.405 -0.399 1.00 3.14 C ATOM 532 CG PRO A 54 -9.823 -20.813 0.797 1.00 14.12 C ATOM 533 CD PRO A 54 -9.676 -19.575 1.638 1.00 44.11 C ATOM 0 HA PRO A 54 -11.785 -18.547 -0.622 1.00 74.23 H new ATOM 0 HB2 PRO A 54 -11.164 -21.248 -0.816 1.00 3.14 H new ATOM 0 HB3 PRO A 54 -9.966 -20.025 -1.190 1.00 3.14 H new ATOM 0 HG2 PRO A 54 -10.332 -21.602 1.350 1.00 14.12 H new ATOM 0 HG3 PRO A 54 -8.849 -21.205 0.506 1.00 14.12 H new ATOM 0 HD2 PRO A 54 -9.658 -19.812 2.702 1.00 44.11 H new ATOM 0 HD3 PRO A 54 -8.751 -19.045 1.414 1.00 44.11 H new ATOM 541 N THR A 55 -13.033 -20.387 1.721 1.00 41.25 N ATOM 542 CA THR A 55 -14.272 -20.989 2.196 1.00 52.23 C ATOM 543 C THR A 55 -15.358 -19.936 2.384 1.00 0.43 C ATOM 544 O THR A 55 -16.536 -20.194 2.137 1.00 40.44 O ATOM 545 CB THR A 55 -14.060 -21.735 3.526 1.00 32.23 C ATOM 546 OG1 THR A 55 -12.734 -21.500 4.014 1.00 75.31 O ATOM 547 CG2 THR A 55 -14.284 -23.230 3.350 1.00 1.51 C ATOM 0 H THR A 55 -12.286 -20.357 2.415 1.00 41.25 H new ATOM 0 HA THR A 55 -14.589 -21.702 1.435 1.00 52.23 H new ATOM 0 HB THR A 55 -14.784 -21.358 4.248 1.00 32.23 H new ATOM 0 HG1 THR A 55 -12.090 -21.987 3.459 1.00 75.31 H new ATOM 0 HG21 THR A 55 -14.129 -23.736 4.303 1.00 1.51 H new ATOM 0 HG22 THR A 55 -15.303 -23.407 3.007 1.00 1.51 H new ATOM 0 HG23 THR A 55 -13.581 -23.619 2.614 1.00 1.51 H new ATOM 555 N ARG A 56 -14.954 -18.748 2.823 1.00 30.05 N ATOM 556 CA ARG A 56 -15.894 -17.656 3.046 1.00 44.43 C ATOM 557 C ARG A 56 -15.797 -16.620 1.929 1.00 4.35 C ATOM 558 O ARG A 56 -15.844 -15.415 2.180 1.00 1.44 O ATOM 559 CB ARG A 56 -15.626 -16.991 4.397 1.00 24.13 C ATOM 560 CG ARG A 56 -15.592 -17.969 5.561 1.00 42.14 C ATOM 561 CD ARG A 56 -16.259 -17.387 6.797 1.00 72.01 C ATOM 562 NE ARG A 56 -16.632 -18.423 7.756 1.00 13.03 N ATOM 563 CZ ARG A 56 -16.950 -18.173 9.022 1.00 53.25 C ATOM 564 NH1 ARG A 56 -16.941 -16.928 9.477 1.00 0.31 N ATOM 565 NH2 ARG A 56 -17.279 -19.169 9.834 1.00 71.22 N ATOM 0 H ARG A 56 -13.982 -18.517 3.031 1.00 30.05 H new ATOM 0 HA ARG A 56 -16.902 -18.072 3.048 1.00 44.43 H new ATOM 0 HB2 ARG A 56 -14.674 -16.462 4.350 1.00 24.13 H new ATOM 0 HB3 ARG A 56 -16.397 -16.243 4.584 1.00 24.13 H new ATOM 0 HG2 ARG A 56 -16.095 -18.893 5.276 1.00 42.14 H new ATOM 0 HG3 ARG A 56 -14.558 -18.226 5.791 1.00 42.14 H new ATOM 0 HD2 ARG A 56 -15.583 -16.678 7.274 1.00 72.01 H new ATOM 0 HD3 ARG A 56 -17.148 -16.830 6.501 1.00 72.01 H new ATOM 0 HE ARG A 56 -16.649 -19.392 7.437 1.00 13.03 H new ATOM 0 HH11 ARG A 56 -16.690 -16.160 8.855 1.00 0.31 H new ATOM 0 HH12 ARG A 56 -17.185 -16.738 10.449 1.00 0.31 H new ATOM 0 HH21 ARG A 56 -17.288 -20.128 9.487 1.00 71.22 H new ATOM 0 HH22 ARG A 56 -17.523 -18.976 10.805 1.00 71.22 H new ATOM 579 N LEU A 57 -15.660 -17.097 0.697 1.00 14.42 N ATOM 580 CA LEU A 57 -15.556 -16.212 -0.458 1.00 73.23 C ATOM 581 C LEU A 57 -16.911 -15.599 -0.799 1.00 22.13 C ATOM 582 O LEU A 57 -17.942 -16.267 -0.721 1.00 45.00 O ATOM 583 CB LEU A 57 -15.013 -16.979 -1.665 1.00 72.42 C ATOM 584 CG LEU A 57 -14.837 -16.171 -2.951 1.00 11.42 C ATOM 585 CD1 LEU A 57 -13.827 -15.053 -2.744 1.00 43.02 C ATOM 586 CD2 LEU A 57 -14.407 -17.076 -4.096 1.00 10.02 C ATOM 0 H LEU A 57 -15.618 -18.091 0.472 1.00 14.42 H new ATOM 0 HA LEU A 57 -14.867 -15.406 -0.206 1.00 73.23 H new ATOM 0 HB2 LEU A 57 -14.048 -17.407 -1.394 1.00 72.42 H new ATOM 0 HB3 LEU A 57 -15.684 -17.812 -1.872 1.00 72.42 H new ATOM 0 HG LEU A 57 -15.796 -15.723 -3.210 1.00 11.42 H new ATOM 0 HD11 LEU A 57 -13.714 -14.488 -3.670 1.00 43.02 H new ATOM 0 HD12 LEU A 57 -14.177 -14.389 -1.954 1.00 43.02 H new ATOM 0 HD13 LEU A 57 -12.865 -15.480 -2.460 1.00 43.02 H new ATOM 0 HD21 LEU A 57 -14.287 -16.483 -5.003 1.00 10.02 H new ATOM 0 HD22 LEU A 57 -13.459 -17.553 -3.846 1.00 10.02 H new ATOM 0 HD23 LEU A 57 -15.166 -17.841 -4.260 1.00 10.02 H new ATOM 598 N GLN A 58 -16.900 -14.325 -1.177 1.00 64.25 N ATOM 599 CA GLN A 58 -18.128 -13.623 -1.531 1.00 64.13 C ATOM 600 C GLN A 58 -17.895 -12.676 -2.704 1.00 4.35 C ATOM 601 O GLN A 58 -16.763 -12.276 -2.976 1.00 43.35 O ATOM 602 CB GLN A 58 -18.659 -12.843 -0.328 1.00 1.05 C ATOM 603 CG GLN A 58 -18.830 -13.693 0.921 1.00 75.21 C ATOM 604 CD GLN A 58 -19.937 -13.187 1.824 1.00 15.23 C ATOM 605 OE1 GLN A 58 -20.947 -12.661 1.354 1.00 62.20 O ATOM 606 NE2 GLN A 58 -19.754 -13.343 3.130 1.00 10.42 N ATOM 0 H GLN A 58 -16.055 -13.758 -1.246 1.00 64.25 H new ATOM 0 HA GLN A 58 -18.868 -14.365 -1.829 1.00 64.13 H new ATOM 0 HB2 GLN A 58 -17.977 -12.022 -0.108 1.00 1.05 H new ATOM 0 HB3 GLN A 58 -19.619 -12.398 -0.589 1.00 1.05 H new ATOM 0 HG2 GLN A 58 -19.045 -14.721 0.630 1.00 75.21 H new ATOM 0 HG3 GLN A 58 -17.892 -13.709 1.476 1.00 75.21 H new ATOM 0 HE21 GLN A 58 -18.902 -13.784 3.476 1.00 10.42 H new ATOM 0 HE22 GLN A 58 -20.465 -13.022 3.787 1.00 10.42 H new ATOM 615 N VAL A 59 -18.973 -12.320 -3.394 1.00 73.43 N ATOM 616 CA VAL A 59 -18.887 -11.419 -4.537 1.00 64.22 C ATOM 617 C VAL A 59 -19.042 -9.966 -4.104 1.00 45.20 C ATOM 618 O VAL A 59 -19.863 -9.647 -3.246 1.00 15.00 O ATOM 619 CB VAL A 59 -19.960 -11.746 -5.592 1.00 61.24 C ATOM 620 CG1 VAL A 59 -19.813 -13.181 -6.077 1.00 13.42 C ATOM 621 CG2 VAL A 59 -21.352 -11.505 -5.028 1.00 41.13 C ATOM 0 H VAL A 59 -19.917 -12.642 -3.181 1.00 73.43 H new ATOM 0 HA VAL A 59 -17.900 -11.561 -4.978 1.00 64.22 H new ATOM 0 HB VAL A 59 -19.819 -11.083 -6.446 1.00 61.24 H new ATOM 0 HG11 VAL A 59 -20.580 -13.394 -6.822 1.00 13.42 H new ATOM 0 HG12 VAL A 59 -18.827 -13.315 -6.522 1.00 13.42 H new ATOM 0 HG13 VAL A 59 -19.927 -13.863 -5.235 1.00 13.42 H new ATOM 0 HG21 VAL A 59 -22.098 -11.741 -5.787 1.00 41.13 H new ATOM 0 HG22 VAL A 59 -21.507 -12.141 -4.157 1.00 41.13 H new ATOM 0 HG23 VAL A 59 -21.450 -10.460 -4.736 1.00 41.13 H new ATOM 631 N GLY A 60 -18.245 -9.087 -4.705 1.00 11.43 N ATOM 632 CA GLY A 60 -18.309 -7.676 -4.368 1.00 75.42 C ATOM 633 C GLY A 60 -17.384 -7.310 -3.225 1.00 63.22 C ATOM 634 O GLY A 60 -17.766 -6.565 -2.324 1.00 11.13 O ATOM 0 H GLY A 60 -17.557 -9.326 -5.419 1.00 11.43 H new ATOM 0 HA2 GLY A 60 -18.049 -7.084 -5.245 1.00 75.42 H new ATOM 0 HA3 GLY A 60 -19.333 -7.416 -4.100 1.00 75.42 H new ATOM 638 N GLN A 61 -16.164 -7.837 -3.262 1.00 1.23 N ATOM 639 CA GLN A 61 -15.182 -7.562 -2.219 1.00 34.31 C ATOM 640 C GLN A 61 -13.839 -7.169 -2.825 1.00 74.23 C ATOM 641 O GLN A 61 -13.376 -7.785 -3.786 1.00 12.52 O ATOM 642 CB GLN A 61 -15.010 -8.786 -1.317 1.00 3.30 C ATOM 643 CG GLN A 61 -14.291 -8.483 -0.012 1.00 43.12 C ATOM 644 CD GLN A 61 -14.436 -9.596 1.006 1.00 30.52 C ATOM 645 OE1 GLN A 61 -14.873 -9.368 2.135 1.00 63.24 O ATOM 646 NE2 GLN A 61 -14.070 -10.811 0.612 1.00 1.44 N ATOM 0 H GLN A 61 -15.832 -8.456 -4.002 1.00 1.23 H new ATOM 0 HA GLN A 61 -15.548 -6.727 -1.621 1.00 34.31 H new ATOM 0 HB2 GLN A 61 -15.992 -9.203 -1.093 1.00 3.30 H new ATOM 0 HB3 GLN A 61 -14.455 -9.551 -1.859 1.00 3.30 H new ATOM 0 HG2 GLN A 61 -13.233 -8.317 -0.215 1.00 43.12 H new ATOM 0 HG3 GLN A 61 -14.684 -7.558 0.409 1.00 43.12 H new ATOM 0 HE21 GLN A 61 -13.713 -10.955 -0.333 1.00 1.44 H new ATOM 0 HE22 GLN A 61 -14.146 -11.600 1.254 1.00 1.44 H new ATOM 655 N VAL A 62 -13.218 -6.140 -2.258 1.00 52.23 N ATOM 656 CA VAL A 62 -11.928 -5.665 -2.743 1.00 4.35 C ATOM 657 C VAL A 62 -10.780 -6.420 -2.081 1.00 75.43 C ATOM 658 O VAL A 62 -10.885 -6.845 -0.930 1.00 14.50 O ATOM 659 CB VAL A 62 -11.751 -4.157 -2.483 1.00 54.32 C ATOM 660 CG1 VAL A 62 -10.475 -3.648 -3.135 1.00 64.31 C ATOM 661 CG2 VAL A 62 -12.961 -3.385 -2.988 1.00 13.13 C ATOM 0 H VAL A 62 -13.587 -5.619 -1.462 1.00 52.23 H new ATOM 0 HA VAL A 62 -11.908 -5.847 -3.818 1.00 4.35 H new ATOM 0 HB VAL A 62 -11.669 -3.999 -1.408 1.00 54.32 H new ATOM 0 HG11 VAL A 62 -10.368 -2.581 -2.940 1.00 64.31 H new ATOM 0 HG12 VAL A 62 -9.618 -4.180 -2.722 1.00 64.31 H new ATOM 0 HG13 VAL A 62 -10.523 -3.817 -4.211 1.00 64.31 H new ATOM 0 HG21 VAL A 62 -12.820 -2.321 -2.797 1.00 13.13 H new ATOM 0 HG22 VAL A 62 -13.076 -3.549 -4.059 1.00 13.13 H new ATOM 0 HG23 VAL A 62 -13.856 -3.731 -2.470 1.00 13.13 H new ATOM 671 N ILE A 63 -9.686 -6.585 -2.817 1.00 10.15 N ATOM 672 CA ILE A 63 -8.518 -7.288 -2.301 1.00 33.25 C ATOM 673 C ILE A 63 -7.227 -6.631 -2.775 1.00 64.24 C ATOM 674 O ILE A 63 -7.254 -5.650 -3.517 1.00 3.13 O ATOM 675 CB ILE A 63 -8.517 -8.767 -2.730 1.00 23.22 C ATOM 676 CG1 ILE A 63 -8.553 -8.878 -4.255 1.00 72.14 C ATOM 677 CG2 ILE A 63 -9.698 -9.499 -2.112 1.00 33.44 C ATOM 678 CD1 ILE A 63 -7.870 -10.118 -4.788 1.00 20.23 C ATOM 0 H ILE A 63 -9.584 -6.242 -3.772 1.00 10.15 H new ATOM 0 HA ILE A 63 -8.571 -7.234 -1.214 1.00 33.25 H new ATOM 0 HB ILE A 63 -7.599 -9.233 -2.372 1.00 23.22 H new ATOM 0 HG12 ILE A 63 -9.591 -8.874 -4.587 1.00 72.14 H new ATOM 0 HG13 ILE A 63 -8.077 -7.997 -4.686 1.00 72.14 H new ATOM 0 HG21 ILE A 63 -9.683 -10.543 -2.425 1.00 33.44 H new ATOM 0 HG22 ILE A 63 -9.631 -9.445 -1.025 1.00 33.44 H new ATOM 0 HG23 ILE A 63 -10.627 -9.035 -2.442 1.00 33.44 H new ATOM 0 HD11 ILE A 63 -7.935 -10.130 -5.876 1.00 20.23 H new ATOM 0 HD12 ILE A 63 -6.822 -10.114 -4.487 1.00 20.23 H new ATOM 0 HD13 ILE A 63 -8.360 -11.005 -4.386 1.00 20.23 H new ATOM 690 N ASN A 64 -6.096 -7.181 -2.344 1.00 32.20 N ATOM 691 CA ASN A 64 -4.793 -6.649 -2.726 1.00 70.31 C ATOM 692 C ASN A 64 -4.111 -7.560 -3.743 1.00 1.41 C ATOM 693 O ASN A 64 -4.145 -8.784 -3.617 1.00 44.23 O ATOM 694 CB ASN A 64 -3.903 -6.488 -1.492 1.00 52.50 C ATOM 695 CG ASN A 64 -4.047 -5.121 -0.851 1.00 1.22 C ATOM 696 OD1 ASN A 64 -3.683 -4.104 -1.442 1.00 73.11 O ATOM 697 ND2 ASN A 64 -4.579 -5.091 0.365 1.00 34.14 N ATOM 0 H ASN A 64 -6.056 -7.995 -1.730 1.00 32.20 H new ATOM 0 HA ASN A 64 -4.947 -5.672 -3.185 1.00 70.31 H new ATOM 0 HB2 ASN A 64 -4.156 -7.257 -0.762 1.00 52.50 H new ATOM 0 HB3 ASN A 64 -2.862 -6.646 -1.775 1.00 52.50 H new ATOM 0 HD21 ASN A 64 -4.700 -4.200 0.847 1.00 34.14 H new ATOM 0 HD22 ASN A 64 -4.867 -5.959 0.817 1.00 34.14 H new ATOM 704 N VAL A 65 -3.491 -6.953 -4.750 1.00 54.24 N ATOM 705 CA VAL A 65 -2.800 -7.708 -5.788 1.00 45.43 C ATOM 706 C VAL A 65 -1.534 -6.988 -6.240 1.00 3.11 C ATOM 707 O VAL A 65 -1.400 -5.771 -6.106 1.00 73.33 O ATOM 708 CB VAL A 65 -3.707 -7.943 -7.010 1.00 61.04 C ATOM 709 CG1 VAL A 65 -4.699 -9.062 -6.731 1.00 52.45 C ATOM 710 CG2 VAL A 65 -4.430 -6.660 -7.391 1.00 72.14 C ATOM 0 H VAL A 65 -3.453 -5.941 -4.869 1.00 54.24 H new ATOM 0 HA VAL A 65 -2.532 -8.671 -5.353 1.00 45.43 H new ATOM 0 HB VAL A 65 -3.083 -8.245 -7.852 1.00 61.04 H new ATOM 0 HG11 VAL A 65 -5.332 -9.214 -7.606 1.00 52.45 H new ATOM 0 HG12 VAL A 65 -4.157 -9.982 -6.511 1.00 52.45 H new ATOM 0 HG13 VAL A 65 -5.320 -8.793 -5.876 1.00 52.45 H new ATOM 0 HG21 VAL A 65 -5.067 -6.844 -8.256 1.00 72.14 H new ATOM 0 HG22 VAL A 65 -5.043 -6.326 -6.554 1.00 72.14 H new ATOM 0 HG23 VAL A 65 -3.699 -5.889 -7.636 1.00 72.14 H new ATOM 720 N PRO A 66 -0.580 -7.756 -6.789 1.00 15.53 N ATOM 721 CA PRO A 66 0.692 -7.212 -7.273 1.00 21.33 C ATOM 722 C PRO A 66 0.520 -6.360 -8.525 1.00 73.35 C ATOM 723 O PRO A 66 0.219 -6.876 -9.603 1.00 2.43 O ATOM 724 CB PRO A 66 1.516 -8.464 -7.586 1.00 53.14 C ATOM 725 CG PRO A 66 0.505 -9.523 -7.863 1.00 10.14 C ATOM 726 CD PRO A 66 -0.672 -9.213 -6.979 1.00 42.24 C ATOM 0 HA PRO A 66 1.157 -6.550 -6.542 1.00 21.33 H new ATOM 0 HB2 PRO A 66 2.168 -8.304 -8.445 1.00 53.14 H new ATOM 0 HB3 PRO A 66 2.156 -8.737 -6.747 1.00 53.14 H new ATOM 0 HG2 PRO A 66 0.215 -9.521 -8.914 1.00 10.14 H new ATOM 0 HG3 PRO A 66 0.907 -10.513 -7.645 1.00 10.14 H new ATOM 0 HD2 PRO A 66 -1.613 -9.499 -7.448 1.00 42.24 H new ATOM 0 HD3 PRO A 66 -0.614 -9.747 -6.030 1.00 42.24 H new ATOM 734 N CYS A 67 0.712 -5.054 -8.378 1.00 1.21 N ATOM 735 CA CYS A 67 0.578 -4.129 -9.497 1.00 60.43 C ATOM 736 C CYS A 67 1.641 -4.401 -10.558 1.00 23.25 C ATOM 737 O CYS A 67 2.831 -4.478 -10.251 1.00 62.44 O ATOM 738 CB CYS A 67 0.688 -2.684 -9.008 1.00 53.10 C ATOM 739 SG CYS A 67 -0.244 -1.485 -10.015 1.00 32.42 S ATOM 0 H CYS A 67 0.961 -4.611 -7.493 1.00 1.21 H new ATOM 0 HA CYS A 67 -0.404 -4.280 -9.945 1.00 60.43 H new ATOM 0 HB2 CYS A 67 0.333 -2.632 -7.979 1.00 53.10 H new ATOM 0 HB3 CYS A 67 1.739 -2.394 -8.997 1.00 53.10 H new