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 -129:sc= 0.386 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.762 K(o=-0.76,f=-4.6!) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.349 USER MOD Single : A 36 GLN : amide:sc= -0.384 X(o=-0.38,f=-0.045) USER MOD Single : A 40 THR OG1 : rot 60:sc= -1.05 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.39) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 2.24 K(o=2.2,f=-7.7!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0445 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 GLN : amide:sc= -0.419 X(o=-0.42,f=-0.08) USER MOD Single : A 64 ASN : amide:sc= -3.33! K(o=-3.3!,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 20 1.719 -0.939 -3.879 1.00 22.14 N ATOM 19 CA GLY A 20 0.814 -2.069 -3.972 1.00 71.52 C ATOM 20 C GLY A 20 -0.521 -1.694 -4.584 1.00 70.02 C ATOM 21 O GLY A 20 -1.004 -0.576 -4.401 1.00 61.15 O ATOM 0 HA2 GLY A 20 1.277 -2.853 -4.571 1.00 71.52 H new ATOM 0 HA3 GLY A 20 0.651 -2.483 -2.977 1.00 71.52 H new ATOM 25 N CYS A 21 -1.119 -2.629 -5.314 1.00 73.25 N ATOM 26 CA CYS A 21 -2.406 -2.391 -5.958 1.00 64.10 C ATOM 27 C CYS A 21 -3.480 -3.310 -5.383 1.00 2.20 C ATOM 28 O CYS A 21 -3.175 -4.295 -4.709 1.00 54.15 O ATOM 29 CB CYS A 21 -2.291 -2.605 -7.469 1.00 31.14 C ATOM 30 SG CYS A 21 -1.805 -1.114 -8.396 1.00 73.41 S ATOM 0 H CYS A 21 -0.733 -3.559 -5.475 1.00 73.25 H new ATOM 0 HA CYS A 21 -2.695 -1.358 -5.765 1.00 64.10 H new ATOM 0 HB2 CYS A 21 -1.561 -3.392 -7.659 1.00 31.14 H new ATOM 0 HB3 CYS A 21 -3.249 -2.960 -7.849 1.00 31.14 H new ATOM 35 N THR A 22 -4.739 -2.981 -5.654 1.00 11.44 N ATOM 36 CA THR A 22 -5.859 -3.774 -5.163 1.00 62.33 C ATOM 37 C THR A 22 -6.832 -4.107 -6.289 1.00 2.42 C ATOM 38 O THR A 22 -7.097 -3.276 -7.158 1.00 71.35 O ATOM 39 CB THR A 22 -6.619 -3.041 -4.043 1.00 13.35 C ATOM 40 OG1 THR A 22 -7.080 -1.770 -4.514 1.00 11.50 O ATOM 41 CG2 THR A 22 -5.730 -2.843 -2.824 1.00 63.34 C ATOM 0 H THR A 22 -5.009 -2.170 -6.211 1.00 11.44 H new ATOM 0 HA THR A 22 -5.441 -4.697 -4.763 1.00 62.33 H new ATOM 0 HB THR A 22 -7.473 -3.653 -3.754 1.00 13.35 H new ATOM 0 HG1 THR A 22 -7.564 -1.311 -3.796 1.00 11.50 H new ATOM 0 HG21 THR A 22 -6.289 -2.323 -2.046 1.00 63.34 H new ATOM 0 HG22 THR A 22 -5.405 -3.814 -2.450 1.00 63.34 H new ATOM 0 HG23 THR A 22 -4.858 -2.250 -3.102 1.00 63.34 H new ATOM 49 N TYR A 23 -7.361 -5.325 -6.266 1.00 53.53 N ATOM 50 CA TYR A 23 -8.304 -5.767 -7.287 1.00 13.05 C ATOM 51 C TYR A 23 -9.683 -6.015 -6.683 1.00 33.01 C ATOM 52 O TYR A 23 -9.806 -6.565 -5.588 1.00 1.44 O ATOM 53 CB TYR A 23 -7.795 -7.041 -7.964 1.00 11.44 C ATOM 54 CG TYR A 23 -8.793 -7.661 -8.915 1.00 71.00 C ATOM 55 CD1 TYR A 23 -8.796 -7.328 -10.264 1.00 13.40 C ATOM 56 CD2 TYR A 23 -9.733 -8.580 -8.465 1.00 53.32 C ATOM 57 CE1 TYR A 23 -9.707 -7.891 -11.137 1.00 24.30 C ATOM 58 CE2 TYR A 23 -10.646 -9.149 -9.331 1.00 73.52 C ATOM 59 CZ TYR A 23 -10.629 -8.802 -10.666 1.00 32.01 C ATOM 60 OH TYR A 23 -11.538 -9.366 -11.532 1.00 21.35 O ATOM 0 H TYR A 23 -7.153 -6.024 -5.552 1.00 53.53 H new ATOM 0 HA TYR A 23 -8.390 -4.977 -8.033 1.00 13.05 H new ATOM 0 HB2 TYR A 23 -6.880 -6.812 -8.510 1.00 11.44 H new ATOM 0 HB3 TYR A 23 -7.535 -7.771 -7.197 1.00 11.44 H new ATOM 0 HD1 TYR A 23 -8.074 -6.617 -10.637 1.00 13.40 H new ATOM 0 HD2 TYR A 23 -9.750 -8.854 -7.420 1.00 53.32 H new ATOM 0 HE1 TYR A 23 -9.697 -7.619 -12.182 1.00 24.30 H new ATOM 0 HE2 TYR A 23 -11.370 -9.862 -8.965 1.00 73.52 H new ATOM 0 HH TYR A 23 -12.442 -9.267 -11.167 1.00 21.35 H new ATOM 70 N THR A 24 -10.721 -5.606 -7.406 1.00 51.02 N ATOM 71 CA THR A 24 -12.092 -5.782 -6.944 1.00 21.30 C ATOM 72 C THR A 24 -12.713 -7.043 -7.534 1.00 55.24 C ATOM 73 O THR A 24 -12.948 -7.124 -8.740 1.00 53.35 O ATOM 74 CB THR A 24 -12.969 -4.570 -7.312 1.00 20.55 C ATOM 75 OG1 THR A 24 -12.196 -3.367 -7.241 1.00 33.04 O ATOM 76 CG2 THR A 24 -14.166 -4.466 -6.379 1.00 32.22 C ATOM 0 H THR A 24 -10.638 -5.150 -8.315 1.00 51.02 H new ATOM 0 HA THR A 24 -12.051 -5.874 -5.859 1.00 21.30 H new ATOM 0 HB THR A 24 -13.333 -4.708 -8.330 1.00 20.55 H new ATOM 0 HG1 THR A 24 -12.760 -2.601 -7.478 1.00 33.04 H new ATOM 0 HG21 THR A 24 -14.771 -3.603 -6.658 1.00 32.22 H new ATOM 0 HG22 THR A 24 -14.768 -5.371 -6.457 1.00 32.22 H new ATOM 0 HG23 THR A 24 -13.818 -4.349 -5.353 1.00 32.22 H new ATOM 84 N ILE A 25 -12.978 -8.023 -6.678 1.00 32.42 N ATOM 85 CA ILE A 25 -13.574 -9.279 -7.116 1.00 35.34 C ATOM 86 C ILE A 25 -15.081 -9.136 -7.304 1.00 61.31 C ATOM 87 O ILE A 25 -15.839 -9.128 -6.335 1.00 1.13 O ATOM 88 CB ILE A 25 -13.300 -10.414 -6.111 1.00 5.53 C ATOM 89 CG1 ILE A 25 -11.815 -10.450 -5.744 1.00 24.34 C ATOM 90 CG2 ILE A 25 -13.742 -11.750 -6.687 1.00 24.40 C ATOM 91 CD1 ILE A 25 -11.466 -11.532 -4.745 1.00 43.31 C ATOM 0 H ILE A 25 -12.790 -7.972 -5.677 1.00 32.42 H new ATOM 0 HA ILE A 25 -13.112 -9.531 -8.071 1.00 35.34 H new ATOM 0 HB ILE A 25 -13.875 -10.225 -5.205 1.00 5.53 H new ATOM 0 HG12 ILE A 25 -11.228 -10.600 -6.650 1.00 24.34 H new ATOM 0 HG13 ILE A 25 -11.526 -9.482 -5.335 1.00 24.34 H new ATOM 0 HG21 ILE A 25 -13.542 -12.542 -5.965 1.00 24.40 H new ATOM 0 HG22 ILE A 25 -14.810 -11.718 -6.903 1.00 24.40 H new ATOM 0 HG23 ILE A 25 -13.192 -11.950 -7.606 1.00 24.40 H new ATOM 0 HD11 ILE A 25 -10.398 -11.499 -4.531 1.00 43.31 H new ATOM 0 HD12 ILE A 25 -12.026 -11.371 -3.824 1.00 43.31 H new ATOM 0 HD13 ILE A 25 -11.723 -12.507 -5.160 1.00 43.31 H new ATOM 103 N GLN A 26 -15.507 -9.026 -8.558 1.00 50.12 N ATOM 104 CA GLN A 26 -16.924 -8.885 -8.874 1.00 4.44 C ATOM 105 C GLN A 26 -17.529 -10.227 -9.270 1.00 54.25 C ATOM 106 O GLN A 26 -16.825 -11.178 -9.609 1.00 4.04 O ATOM 107 CB GLN A 26 -17.118 -7.870 -10.002 1.00 22.31 C ATOM 108 CG GLN A 26 -17.057 -6.424 -9.537 1.00 75.21 C ATOM 109 CD GLN A 26 -18.423 -5.866 -9.188 1.00 50.11 C ATOM 110 OE1 GLN A 26 -19.141 -6.424 -8.357 1.00 43.34 O ATOM 111 NE2 GLN A 26 -18.790 -4.758 -9.822 1.00 62.43 N ATOM 0 H GLN A 26 -14.892 -9.032 -9.372 1.00 50.12 H new ATOM 0 HA GLN A 26 -17.436 -8.526 -7.981 1.00 4.44 H new ATOM 0 HB2 GLN A 26 -16.352 -8.032 -10.760 1.00 22.31 H new ATOM 0 HB3 GLN A 26 -18.082 -8.049 -10.479 1.00 22.31 H new ATOM 0 HG2 GLN A 26 -16.406 -6.354 -8.665 1.00 75.21 H new ATOM 0 HG3 GLN A 26 -16.608 -5.813 -10.320 1.00 75.21 H new ATOM 0 HE21 GLN A 26 -18.164 -4.329 -10.503 1.00 62.43 H new ATOM 0 HE22 GLN A 26 -19.698 -4.336 -9.628 1.00 62.43 H new ATOM 120 N PRO A 27 -18.868 -10.308 -9.229 1.00 24.01 N ATOM 121 CA PRO A 27 -19.598 -11.529 -9.581 1.00 61.32 C ATOM 122 C PRO A 27 -19.217 -12.054 -10.961 1.00 75.43 C ATOM 123 O PRO A 27 -19.717 -11.575 -11.978 1.00 52.11 O ATOM 124 CB PRO A 27 -21.062 -11.084 -9.563 1.00 75.43 C ATOM 125 CG PRO A 27 -21.087 -9.897 -8.664 1.00 43.22 C ATOM 126 CD PRO A 27 -19.771 -9.214 -8.835 1.00 41.32 C ATOM 0 HA PRO A 27 -19.379 -12.348 -8.895 1.00 61.32 H new ATOM 0 HB2 PRO A 27 -21.411 -10.830 -10.564 1.00 75.43 H new ATOM 0 HB3 PRO A 27 -21.712 -11.876 -9.191 1.00 75.43 H new ATOM 0 HG2 PRO A 27 -21.908 -9.229 -8.924 1.00 43.22 H new ATOM 0 HG3 PRO A 27 -21.237 -10.198 -7.627 1.00 43.22 H new ATOM 0 HD2 PRO A 27 -19.818 -8.437 -9.598 1.00 41.32 H new ATOM 0 HD3 PRO A 27 -19.444 -8.735 -7.912 1.00 41.32 H new ATOM 134 N GLY A 28 -18.329 -13.044 -10.989 1.00 54.31 N ATOM 135 CA GLY A 28 -17.898 -13.618 -12.250 1.00 44.31 C ATOM 136 C GLY A 28 -16.407 -13.889 -12.283 1.00 62.42 C ATOM 137 O GLY A 28 -15.931 -14.679 -13.099 1.00 42.01 O ATOM 0 H GLY A 28 -17.901 -13.458 -10.161 1.00 54.31 H new ATOM 0 HA2 GLY A 28 -18.437 -14.549 -12.425 1.00 44.31 H new ATOM 0 HA3 GLY A 28 -18.159 -12.940 -13.063 1.00 44.31 H new ATOM 141 N ASP A 29 -15.668 -13.233 -11.396 1.00 23.14 N ATOM 142 CA ASP A 29 -14.221 -13.407 -11.327 1.00 35.44 C ATOM 143 C ASP A 29 -13.851 -14.475 -10.302 1.00 11.12 C ATOM 144 O ASP A 29 -14.610 -14.747 -9.371 1.00 25.54 O ATOM 145 CB ASP A 29 -13.543 -12.084 -10.970 1.00 53.44 C ATOM 146 CG ASP A 29 -14.216 -10.894 -11.626 1.00 11.41 C ATOM 147 OD1 ASP A 29 -14.681 -11.034 -12.777 1.00 0.13 O ATOM 148 OD2 ASP A 29 -14.279 -9.822 -10.988 1.00 25.22 O ATOM 0 H ASP A 29 -16.046 -12.575 -10.714 1.00 23.14 H new ATOM 0 HA ASP A 29 -13.872 -13.732 -12.307 1.00 35.44 H new ATOM 0 HB2 ASP A 29 -13.554 -11.953 -9.888 1.00 53.44 H new ATOM 0 HB3 ASP A 29 -12.497 -12.121 -11.276 1.00 53.44 H new ATOM 153 N THR A 30 -12.680 -15.078 -10.480 1.00 23.02 N ATOM 154 CA THR A 30 -12.209 -16.117 -9.573 1.00 34.23 C ATOM 155 C THR A 30 -10.742 -15.912 -9.215 1.00 63.25 C ATOM 156 O THR A 30 -9.993 -15.283 -9.963 1.00 4.22 O ATOM 157 CB THR A 30 -12.386 -17.520 -10.185 1.00 41.51 C ATOM 158 OG1 THR A 30 -12.051 -17.492 -11.577 1.00 24.11 O ATOM 159 CG2 THR A 30 -13.816 -18.009 -10.012 1.00 62.43 C ATOM 0 H THR A 30 -12.040 -14.864 -11.245 1.00 23.02 H new ATOM 0 HA THR A 30 -12.814 -16.044 -8.669 1.00 34.23 H new ATOM 0 HB THR A 30 -11.719 -18.207 -9.665 1.00 41.51 H new ATOM 0 HG1 THR A 30 -12.164 -18.387 -11.959 1.00 24.11 H new ATOM 0 HG21 THR A 30 -13.917 -19.001 -10.452 1.00 62.43 H new ATOM 0 HG22 THR A 30 -14.058 -18.056 -8.950 1.00 62.43 H new ATOM 0 HG23 THR A 30 -14.499 -17.320 -10.510 1.00 62.43 H new ATOM 167 N PHE A 31 -10.336 -16.448 -8.069 1.00 12.11 N ATOM 168 CA PHE A 31 -8.957 -16.323 -7.612 1.00 61.34 C ATOM 169 C PHE A 31 -7.982 -16.766 -8.700 1.00 30.03 C ATOM 170 O PHE A 31 -7.064 -16.030 -9.062 1.00 72.11 O ATOM 171 CB PHE A 31 -8.739 -17.155 -6.347 1.00 30.12 C ATOM 172 CG PHE A 31 -8.939 -16.378 -5.077 1.00 64.00 C ATOM 173 CD1 PHE A 31 -7.985 -16.411 -4.072 1.00 15.00 C ATOM 174 CD2 PHE A 31 -10.080 -15.615 -4.888 1.00 63.03 C ATOM 175 CE1 PHE A 31 -8.166 -15.697 -2.902 1.00 42.24 C ATOM 176 CE2 PHE A 31 -10.265 -14.898 -3.721 1.00 73.52 C ATOM 177 CZ PHE A 31 -9.308 -14.940 -2.726 1.00 62.45 C ATOM 0 H PHE A 31 -10.943 -16.973 -7.439 1.00 12.11 H new ATOM 0 HA PHE A 31 -8.769 -15.274 -7.385 1.00 61.34 H new ATOM 0 HB2 PHE A 31 -9.424 -18.003 -6.357 1.00 30.12 H new ATOM 0 HB3 PHE A 31 -7.728 -17.562 -6.359 1.00 30.12 H new ATOM 0 HD1 PHE A 31 -7.090 -17.001 -4.204 1.00 15.00 H new ATOM 0 HD2 PHE A 31 -10.833 -15.580 -5.661 1.00 63.03 H new ATOM 0 HE1 PHE A 31 -7.415 -15.731 -2.126 1.00 42.24 H new ATOM 0 HE2 PHE A 31 -11.158 -14.305 -3.587 1.00 73.52 H new ATOM 0 HZ PHE A 31 -9.452 -14.382 -1.812 1.00 62.45 H new ATOM 187 N TRP A 32 -8.188 -17.973 -9.215 1.00 12.44 N ATOM 188 CA TRP A 32 -7.328 -18.515 -10.260 1.00 44.50 C ATOM 189 C TRP A 32 -7.343 -17.621 -11.495 1.00 45.31 C ATOM 190 O TRP A 32 -6.293 -17.198 -11.979 1.00 71.34 O ATOM 191 CB TRP A 32 -7.773 -19.929 -10.634 1.00 32.23 C ATOM 192 CG TRP A 32 -7.015 -20.504 -11.792 1.00 33.32 C ATOM 193 CD1 TRP A 32 -5.670 -20.731 -11.860 1.00 33.04 C ATOM 194 CD2 TRP A 32 -7.559 -20.923 -13.048 1.00 62.43 C ATOM 195 NE1 TRP A 32 -5.345 -21.266 -13.083 1.00 2.22 N ATOM 196 CE2 TRP A 32 -6.486 -21.395 -13.830 1.00 3.41 C ATOM 197 CE3 TRP A 32 -8.847 -20.949 -13.589 1.00 13.45 C ATOM 198 CZ2 TRP A 32 -6.664 -21.883 -15.122 1.00 11.15 C ATOM 199 CZ3 TRP A 32 -9.023 -21.433 -14.871 1.00 24.23 C ATOM 200 CH2 TRP A 32 -7.936 -21.896 -15.625 1.00 54.23 C ATOM 0 H TRP A 32 -8.943 -18.595 -8.926 1.00 12.44 H new ATOM 0 HA TRP A 32 -6.309 -18.553 -9.874 1.00 44.50 H new ATOM 0 HB2 TRP A 32 -7.651 -20.581 -9.769 1.00 32.23 H new ATOM 0 HB3 TRP A 32 -8.836 -19.916 -10.875 1.00 32.23 H new ATOM 0 HD1 TRP A 32 -4.966 -20.521 -11.069 1.00 33.04 H new ATOM 0 HE1 TRP A 32 -4.406 -21.525 -13.386 1.00 2.22 H new ATOM 0 HE3 TRP A 32 -9.691 -20.597 -13.015 1.00 13.45 H new ATOM 0 HZ2 TRP A 32 -5.828 -22.238 -15.706 1.00 11.15 H new ATOM 0 HZ3 TRP A 32 -10.014 -21.455 -15.299 1.00 24.23 H new ATOM 0 HH2 TRP A 32 -8.106 -22.271 -16.624 1.00 54.23 H new ATOM 211 N ALA A 33 -8.538 -17.336 -12.000 1.00 35.10 N ATOM 212 CA ALA A 33 -8.689 -16.490 -13.177 1.00 71.34 C ATOM 213 C ALA A 33 -7.934 -15.176 -13.009 1.00 54.13 C ATOM 214 O ALA A 33 -7.059 -14.845 -13.810 1.00 33.21 O ATOM 215 CB ALA A 33 -10.162 -16.224 -13.451 1.00 61.23 C ATOM 0 H ALA A 33 -9.417 -17.679 -11.612 1.00 35.10 H new ATOM 0 HA ALA A 33 -8.262 -17.017 -14.030 1.00 71.34 H new ATOM 0 HB1 ALA A 33 -10.259 -15.591 -14.333 1.00 61.23 H new ATOM 0 HB2 ALA A 33 -10.676 -17.169 -13.624 1.00 61.23 H new ATOM 0 HB3 ALA A 33 -10.607 -15.721 -12.592 1.00 61.23 H new ATOM 221 N ILE A 34 -8.279 -14.431 -11.965 1.00 13.52 N ATOM 222 CA ILE A 34 -7.634 -13.152 -11.693 1.00 25.45 C ATOM 223 C ILE A 34 -6.116 -13.296 -11.675 1.00 65.22 C ATOM 224 O ILE A 34 -5.401 -12.513 -12.299 1.00 5.51 O ATOM 225 CB ILE A 34 -8.098 -12.562 -10.348 1.00 25.53 C ATOM 226 CG1 ILE A 34 -9.614 -12.359 -10.351 1.00 41.33 C ATOM 227 CG2 ILE A 34 -7.382 -11.249 -10.070 1.00 43.14 C ATOM 228 CD1 ILE A 34 -10.219 -12.300 -8.966 1.00 50.42 C ATOM 0 H ILE A 34 -9.001 -14.691 -11.293 1.00 13.52 H new ATOM 0 HA ILE A 34 -7.924 -12.475 -12.497 1.00 25.45 H new ATOM 0 HB ILE A 34 -7.847 -13.265 -9.554 1.00 25.53 H new ATOM 0 HG12 ILE A 34 -9.848 -11.435 -10.880 1.00 41.33 H new ATOM 0 HG13 ILE A 34 -10.080 -13.172 -10.908 1.00 41.33 H new ATOM 0 HG21 ILE A 34 -7.721 -10.845 -9.116 1.00 43.14 H new ATOM 0 HG22 ILE A 34 -6.307 -11.422 -10.029 1.00 43.14 H new ATOM 0 HG23 ILE A 34 -7.605 -10.538 -10.865 1.00 43.14 H new ATOM 0 HD11 ILE A 34 -11.296 -12.154 -9.045 1.00 50.42 H new ATOM 0 HD12 ILE A 34 -10.017 -13.233 -8.441 1.00 50.42 H new ATOM 0 HD13 ILE A 34 -9.781 -11.470 -8.413 1.00 50.42 H new ATOM 240 N ALA A 35 -5.630 -14.304 -10.958 1.00 33.23 N ATOM 241 CA ALA A 35 -4.197 -14.554 -10.862 1.00 53.51 C ATOM 242 C ALA A 35 -3.562 -14.640 -12.246 1.00 4.55 C ATOM 243 O ALA A 35 -2.667 -13.861 -12.576 1.00 75.44 O ATOM 244 CB ALA A 35 -3.935 -15.831 -10.078 1.00 50.13 C ATOM 0 H ALA A 35 -6.208 -14.961 -10.435 1.00 33.23 H new ATOM 0 HA ALA A 35 -3.741 -13.717 -10.333 1.00 53.51 H new ATOM 0 HB1 ALA A 35 -2.861 -16.005 -10.014 1.00 50.13 H new ATOM 0 HB2 ALA A 35 -4.347 -15.732 -9.074 1.00 50.13 H new ATOM 0 HB3 ALA A 35 -4.409 -16.672 -10.583 1.00 50.13 H new ATOM 250 N GLN A 36 -4.029 -15.590 -13.048 1.00 63.33 N ATOM 251 CA GLN A 36 -3.504 -15.778 -14.396 1.00 3.14 C ATOM 252 C GLN A 36 -3.525 -14.467 -15.175 1.00 63.33 C ATOM 253 O GLN A 36 -2.654 -14.215 -16.008 1.00 63.21 O ATOM 254 CB GLN A 36 -4.315 -16.840 -15.139 1.00 34.33 C ATOM 255 CG GLN A 36 -4.339 -18.189 -14.437 1.00 53.32 C ATOM 256 CD GLN A 36 -2.964 -18.817 -14.334 1.00 24.14 C ATOM 257 OE1 GLN A 36 -2.580 -19.639 -15.166 1.00 64.12 O ATOM 258 NE2 GLN A 36 -2.213 -18.433 -13.308 1.00 45.32 N ATOM 0 H GLN A 36 -4.770 -16.242 -12.789 1.00 63.33 H new ATOM 0 HA GLN A 36 -2.470 -16.114 -14.313 1.00 3.14 H new ATOM 0 HB2 GLN A 36 -5.338 -16.485 -15.260 1.00 34.33 H new ATOM 0 HB3 GLN A 36 -3.901 -16.968 -16.139 1.00 34.33 H new ATOM 0 HG2 GLN A 36 -4.754 -18.066 -13.437 1.00 53.32 H new ATOM 0 HG3 GLN A 36 -5.003 -18.864 -14.977 1.00 53.32 H new ATOM 0 HE21 GLN A 36 -2.571 -17.749 -12.642 1.00 45.32 H new ATOM 0 HE22 GLN A 36 -1.278 -18.822 -13.186 1.00 45.32 H new ATOM 267 N ARG A 37 -4.525 -13.637 -14.900 1.00 50.31 N ATOM 268 CA ARG A 37 -4.660 -12.353 -15.577 1.00 52.31 C ATOM 269 C ARG A 37 -3.574 -11.382 -15.123 1.00 42.15 C ATOM 270 O ARG A 37 -2.790 -10.888 -15.935 1.00 35.22 O ATOM 271 CB ARG A 37 -6.041 -11.752 -15.307 1.00 20.33 C ATOM 272 CG ARG A 37 -7.089 -12.148 -16.334 1.00 0.10 C ATOM 273 CD ARG A 37 -8.496 -11.855 -15.836 1.00 44.31 C ATOM 274 NE ARG A 37 -9.513 -12.515 -16.650 1.00 21.24 N ATOM 275 CZ ARG A 37 -10.809 -12.233 -16.577 1.00 70.20 C ATOM 276 NH1 ARG A 37 -11.243 -11.308 -15.733 1.00 12.41 N ATOM 277 NH2 ARG A 37 -11.674 -12.878 -17.350 1.00 43.53 N ATOM 0 H ARG A 37 -5.254 -13.830 -14.213 1.00 50.31 H new ATOM 0 HA ARG A 37 -4.548 -12.522 -16.648 1.00 52.31 H new ATOM 0 HB2 ARG A 37 -6.377 -12.065 -14.318 1.00 20.33 H new ATOM 0 HB3 ARG A 37 -5.957 -10.665 -15.286 1.00 20.33 H new ATOM 0 HG2 ARG A 37 -6.911 -11.608 -17.264 1.00 0.10 H new ATOM 0 HG3 ARG A 37 -6.996 -13.210 -16.560 1.00 0.10 H new ATOM 0 HD2 ARG A 37 -8.590 -12.184 -14.801 1.00 44.31 H new ATOM 0 HD3 ARG A 37 -8.667 -10.779 -15.845 1.00 44.31 H new ATOM 0 HE ARG A 37 -9.212 -13.232 -17.311 1.00 21.24 H new ATOM 0 HH11 ARG A 37 -10.581 -10.810 -15.137 1.00 12.41 H new ATOM 0 HH12 ARG A 37 -12.239 -11.094 -15.679 1.00 12.41 H new ATOM 0 HH21 ARG A 37 -11.344 -13.591 -18.001 1.00 43.53 H new ATOM 0 HH22 ARG A 37 -12.669 -12.661 -17.293 1.00 43.53 H new ATOM 291 N ARG A 38 -3.534 -11.113 -13.823 1.00 2.43 N ATOM 292 CA ARG A 38 -2.545 -10.200 -13.262 1.00 12.35 C ATOM 293 C ARG A 38 -1.129 -10.687 -13.553 1.00 3.52 C ATOM 294 O ARG A 38 -0.192 -9.893 -13.628 1.00 3.11 O ATOM 295 CB ARG A 38 -2.748 -10.060 -11.752 1.00 24.34 C ATOM 296 CG ARG A 38 -4.104 -9.490 -11.369 1.00 63.20 C ATOM 297 CD ARG A 38 -4.158 -7.987 -11.590 1.00 14.30 C ATOM 298 NE ARG A 38 -3.287 -7.266 -10.666 1.00 11.40 N ATOM 299 CZ ARG A 38 -3.281 -5.943 -10.543 1.00 4.03 C ATOM 300 NH1 ARG A 38 -4.095 -5.201 -11.280 1.00 61.15 N ATOM 301 NH2 ARG A 38 -2.459 -5.360 -9.679 1.00 44.05 N ATOM 0 H ARG A 38 -4.175 -11.514 -13.138 1.00 2.43 H new ATOM 0 HA ARG A 38 -2.679 -9.225 -13.732 1.00 12.35 H new ATOM 0 HB2 ARG A 38 -2.630 -11.038 -11.286 1.00 24.34 H new ATOM 0 HB3 ARG A 38 -1.966 -9.418 -11.347 1.00 24.34 H new ATOM 0 HG2 ARG A 38 -4.883 -9.974 -11.958 1.00 63.20 H new ATOM 0 HG3 ARG A 38 -4.311 -9.713 -10.322 1.00 63.20 H new ATOM 0 HD2 ARG A 38 -3.865 -7.761 -12.615 1.00 14.30 H new ATOM 0 HD3 ARG A 38 -5.184 -7.639 -11.467 1.00 14.30 H new ATOM 0 HE ARG A 38 -2.648 -7.807 -10.083 1.00 11.40 H new ATOM 0 HH11 ARG A 38 -4.729 -5.645 -11.944 1.00 61.15 H new ATOM 0 HH12 ARG A 38 -4.088 -4.186 -11.183 1.00 61.15 H new ATOM 0 HH21 ARG A 38 -1.832 -5.928 -9.109 1.00 44.05 H new ATOM 0 HH22 ARG A 38 -2.455 -4.344 -9.585 1.00 44.05 H new ATOM 315 N GLY A 39 -0.981 -11.998 -13.715 1.00 44.14 N ATOM 316 CA GLY A 39 0.324 -12.568 -13.996 1.00 2.03 C ATOM 317 C GLY A 39 0.894 -13.323 -12.811 1.00 74.21 C ATOM 318 O GLY A 39 2.108 -13.499 -12.702 1.00 34.03 O ATOM 0 H GLY A 39 -1.741 -12.676 -13.657 1.00 44.14 H new ATOM 0 HA2 GLY A 39 0.247 -13.242 -14.849 1.00 2.03 H new ATOM 0 HA3 GLY A 39 1.012 -11.771 -14.280 1.00 2.03 H new ATOM 322 N THR A 40 0.015 -13.771 -11.919 1.00 4.32 N ATOM 323 CA THR A 40 0.437 -14.508 -10.735 1.00 22.51 C ATOM 324 C THR A 40 -0.437 -15.738 -10.513 1.00 3.54 C ATOM 325 O THR A 40 -1.321 -16.037 -11.315 1.00 71.44 O ATOM 326 CB THR A 40 0.389 -13.624 -9.475 1.00 1.31 C ATOM 327 OG1 THR A 40 1.093 -14.260 -8.402 1.00 42.34 O ATOM 328 CG2 THR A 40 -1.049 -13.356 -9.056 1.00 63.12 C ATOM 0 H THR A 40 -0.993 -13.636 -11.995 1.00 4.32 H new ATOM 0 HA THR A 40 1.466 -14.823 -10.909 1.00 22.51 H new ATOM 0 HB THR A 40 0.866 -12.672 -9.708 1.00 1.31 H new ATOM 0 HG1 THR A 40 2.027 -14.401 -8.662 1.00 42.34 H new ATOM 0 HG21 THR A 40 -1.057 -12.730 -8.164 1.00 63.12 H new ATOM 0 HG22 THR A 40 -1.574 -12.845 -9.863 1.00 63.12 H new ATOM 0 HG23 THR A 40 -1.547 -14.301 -8.840 1.00 63.12 H new ATOM 336 N THR A 41 -0.185 -16.447 -9.417 1.00 4.02 N ATOM 337 CA THR A 41 -0.948 -17.644 -9.089 1.00 33.20 C ATOM 338 C THR A 41 -1.741 -17.455 -7.801 1.00 23.34 C ATOM 339 O THR A 41 -1.557 -16.470 -7.086 1.00 30.04 O ATOM 340 CB THR A 41 -0.031 -18.872 -8.938 1.00 64.25 C ATOM 341 OG1 THR A 41 1.182 -18.499 -8.273 1.00 75.44 O ATOM 342 CG2 THR A 41 0.295 -19.474 -10.297 1.00 70.20 C ATOM 0 H THR A 41 0.542 -16.212 -8.741 1.00 4.02 H new ATOM 0 HA THR A 41 -1.638 -17.815 -9.916 1.00 33.20 H new ATOM 0 HB THR A 41 -0.556 -19.619 -8.343 1.00 64.25 H new ATOM 0 HG1 THR A 41 1.759 -19.286 -8.179 1.00 75.44 H new ATOM 0 HG21 THR A 41 0.944 -20.340 -10.165 1.00 70.20 H new ATOM 0 HG22 THR A 41 -0.627 -19.783 -10.789 1.00 70.20 H new ATOM 0 HG23 THR A 41 0.802 -18.731 -10.912 1.00 70.20 H new ATOM 350 N VAL A 42 -2.623 -18.406 -7.509 1.00 23.12 N ATOM 351 CA VAL A 42 -3.442 -18.345 -6.305 1.00 34.14 C ATOM 352 C VAL A 42 -2.577 -18.200 -5.058 1.00 33.43 C ATOM 353 O VAL A 42 -2.963 -17.537 -4.095 1.00 54.23 O ATOM 354 CB VAL A 42 -4.324 -19.600 -6.162 1.00 11.14 C ATOM 355 CG1 VAL A 42 -5.149 -19.531 -4.886 1.00 0.55 C ATOM 356 CG2 VAL A 42 -5.222 -19.761 -7.379 1.00 13.12 C ATOM 0 H VAL A 42 -2.788 -19.228 -8.090 1.00 23.12 H new ATOM 0 HA VAL A 42 -4.083 -17.469 -6.402 1.00 34.14 H new ATOM 0 HB VAL A 42 -3.675 -20.474 -6.099 1.00 11.14 H new ATOM 0 HG11 VAL A 42 -5.765 -20.426 -4.802 1.00 0.55 H new ATOM 0 HG12 VAL A 42 -4.483 -19.467 -4.025 1.00 0.55 H new ATOM 0 HG13 VAL A 42 -5.790 -18.650 -4.915 1.00 0.55 H new ATOM 0 HG21 VAL A 42 -5.838 -20.652 -7.261 1.00 13.12 H new ATOM 0 HG22 VAL A 42 -5.865 -18.886 -7.475 1.00 13.12 H new ATOM 0 HG23 VAL A 42 -4.608 -19.860 -8.274 1.00 13.12 H new ATOM 366 N ASP A 43 -1.405 -18.825 -5.082 1.00 33.30 N ATOM 367 CA ASP A 43 -0.483 -18.765 -3.954 1.00 32.23 C ATOM 368 C ASP A 43 -0.236 -17.321 -3.530 1.00 15.31 C ATOM 369 O ASP A 43 -0.245 -17.001 -2.341 1.00 21.40 O ATOM 370 CB ASP A 43 0.842 -19.437 -4.315 1.00 24.55 C ATOM 371 CG ASP A 43 0.802 -20.940 -4.117 1.00 3.04 C ATOM 372 OD1 ASP A 43 0.825 -21.386 -2.950 1.00 43.01 O ATOM 373 OD2 ASP A 43 0.747 -21.670 -5.128 1.00 50.01 O ATOM 0 H ASP A 43 -1.071 -19.379 -5.871 1.00 33.30 H new ATOM 0 HA ASP A 43 -0.936 -19.298 -3.118 1.00 32.23 H new ATOM 0 HB2 ASP A 43 1.086 -19.217 -5.354 1.00 24.55 H new ATOM 0 HB3 ASP A 43 1.639 -19.014 -3.704 1.00 24.55 H new ATOM 378 N VAL A 44 -0.016 -16.451 -4.511 1.00 2.03 N ATOM 379 CA VAL A 44 0.234 -15.040 -4.240 1.00 35.23 C ATOM 380 C VAL A 44 -1.070 -14.290 -3.988 1.00 23.32 C ATOM 381 O VAL A 44 -1.166 -13.488 -3.058 1.00 73.53 O ATOM 382 CB VAL A 44 0.982 -14.368 -5.406 1.00 63.51 C ATOM 383 CG1 VAL A 44 1.413 -12.961 -5.024 1.00 4.30 C ATOM 384 CG2 VAL A 44 2.181 -15.207 -5.823 1.00 30.43 C ATOM 0 H VAL A 44 -0.006 -16.699 -5.500 1.00 2.03 H new ATOM 0 HA VAL A 44 0.855 -14.995 -3.346 1.00 35.23 H new ATOM 0 HB VAL A 44 0.304 -14.296 -6.256 1.00 63.51 H new ATOM 0 HG11 VAL A 44 1.940 -12.502 -5.861 1.00 4.30 H new ATOM 0 HG12 VAL A 44 0.534 -12.365 -4.778 1.00 4.30 H new ATOM 0 HG13 VAL A 44 2.075 -13.005 -4.159 1.00 4.30 H new ATOM 0 HG21 VAL A 44 2.698 -14.718 -6.648 1.00 30.43 H new ATOM 0 HG22 VAL A 44 2.863 -15.312 -4.979 1.00 30.43 H new ATOM 0 HG23 VAL A 44 1.842 -16.193 -6.141 1.00 30.43 H new ATOM 394 N ILE A 45 -2.070 -14.557 -4.821 1.00 43.31 N ATOM 395 CA ILE A 45 -3.368 -13.908 -4.687 1.00 72.15 C ATOM 396 C ILE A 45 -3.948 -14.121 -3.293 1.00 71.03 C ATOM 397 O ILE A 45 -4.746 -13.316 -2.813 1.00 61.24 O ATOM 398 CB ILE A 45 -4.370 -14.432 -5.733 1.00 63.44 C ATOM 399 CG1 ILE A 45 -3.854 -14.158 -7.148 1.00 13.34 C ATOM 400 CG2 ILE A 45 -5.734 -13.792 -5.527 1.00 74.34 C ATOM 401 CD1 ILE A 45 -3.746 -12.685 -7.476 1.00 32.02 C ATOM 0 H ILE A 45 -2.006 -15.218 -5.595 1.00 43.31 H new ATOM 0 HA ILE A 45 -3.207 -12.843 -4.852 1.00 72.15 H new ATOM 0 HB ILE A 45 -4.474 -15.510 -5.607 1.00 63.44 H new ATOM 0 HG12 ILE A 45 -2.874 -14.621 -7.265 1.00 13.34 H new ATOM 0 HG13 ILE A 45 -4.520 -14.635 -7.868 1.00 13.34 H new ATOM 0 HG21 ILE A 45 -6.431 -14.172 -6.274 1.00 74.34 H new ATOM 0 HG22 ILE A 45 -6.103 -14.034 -4.530 1.00 74.34 H new ATOM 0 HG23 ILE A 45 -5.648 -12.710 -5.629 1.00 74.34 H new ATOM 0 HD11 ILE A 45 -3.374 -12.565 -8.494 1.00 32.02 H new ATOM 0 HD12 ILE A 45 -4.728 -12.220 -7.391 1.00 32.02 H new ATOM 0 HD13 ILE A 45 -3.057 -12.207 -6.779 1.00 32.02 H new ATOM 413 N GLN A 46 -3.540 -15.209 -2.648 1.00 60.24 N ATOM 414 CA GLN A 46 -4.019 -15.527 -1.308 1.00 44.13 C ATOM 415 C GLN A 46 -3.008 -15.092 -0.252 1.00 13.31 C ATOM 416 O GLN A 46 -3.378 -14.543 0.786 1.00 31.32 O ATOM 417 CB GLN A 46 -4.291 -17.027 -1.183 1.00 43.03 C ATOM 418 CG GLN A 46 -4.935 -17.421 0.136 1.00 54.51 C ATOM 419 CD GLN A 46 -6.379 -16.969 0.238 1.00 50.04 C ATOM 420 OE1 GLN A 46 -6.706 -16.065 1.007 1.00 41.43 O ATOM 421 NE2 GLN A 46 -7.252 -17.598 -0.540 1.00 55.32 N ATOM 0 H GLN A 46 -2.879 -15.885 -3.031 1.00 60.24 H new ATOM 0 HA GLN A 46 -4.948 -14.982 -1.142 1.00 44.13 H new ATOM 0 HB2 GLN A 46 -4.939 -17.340 -2.002 1.00 43.03 H new ATOM 0 HB3 GLN A 46 -3.352 -17.569 -1.295 1.00 43.03 H new ATOM 0 HG2 GLN A 46 -4.888 -18.504 0.250 1.00 54.51 H new ATOM 0 HG3 GLN A 46 -4.364 -16.989 0.958 1.00 54.51 H new ATOM 0 HE21 GLN A 46 -6.937 -18.342 -1.163 1.00 55.32 H new ATOM 0 HE22 GLN A 46 -8.238 -17.337 -0.515 1.00 55.32 H new ATOM 430 N SER A 47 -1.731 -15.340 -0.524 1.00 31.12 N ATOM 431 CA SER A 47 -0.667 -14.978 0.405 1.00 13.33 C ATOM 432 C SER A 47 -0.755 -13.502 0.783 1.00 71.03 C ATOM 433 O SER A 47 -0.576 -13.134 1.945 1.00 74.53 O ATOM 434 CB SER A 47 0.701 -15.278 -0.210 1.00 53.24 C ATOM 435 OG SER A 47 1.745 -14.734 0.578 1.00 22.31 O ATOM 0 H SER A 47 -1.408 -15.790 -1.380 1.00 31.12 H new ATOM 0 HA SER A 47 -0.789 -15.575 1.309 1.00 13.33 H new ATOM 0 HB2 SER A 47 0.834 -16.356 -0.301 1.00 53.24 H new ATOM 0 HB3 SER A 47 0.749 -14.865 -1.218 1.00 53.24 H new ATOM 0 HG SER A 47 2.609 -14.941 0.164 1.00 22.31 H new ATOM 441 N LEU A 48 -1.031 -12.660 -0.207 1.00 73.32 N ATOM 442 CA LEU A 48 -1.143 -11.223 0.019 1.00 34.51 C ATOM 443 C LEU A 48 -2.346 -10.903 0.901 1.00 70.31 C ATOM 444 O LEU A 48 -2.378 -9.874 1.574 1.00 52.24 O ATOM 445 CB LEU A 48 -1.264 -10.485 -1.315 1.00 62.12 C ATOM 446 CG LEU A 48 0.053 -10.081 -1.980 1.00 14.43 C ATOM 447 CD1 LEU A 48 -0.173 -9.730 -3.442 1.00 54.50 C ATOM 448 CD2 LEU A 48 0.686 -8.911 -1.240 1.00 70.12 C ATOM 0 H LEU A 48 -1.181 -12.948 -1.174 1.00 73.32 H new ATOM 0 HA LEU A 48 -0.241 -10.889 0.531 1.00 34.51 H new ATOM 0 HB2 LEU A 48 -1.819 -11.117 -2.008 1.00 62.12 H new ATOM 0 HB3 LEU A 48 -1.859 -9.586 -1.157 1.00 62.12 H new ATOM 0 HG LEU A 48 0.737 -10.928 -1.933 1.00 14.43 H new ATOM 0 HD11 LEU A 48 0.775 -9.445 -3.899 1.00 54.50 H new ATOM 0 HD12 LEU A 48 -0.582 -10.595 -3.965 1.00 54.50 H new ATOM 0 HD13 LEU A 48 -0.874 -8.898 -3.512 1.00 54.50 H new ATOM 0 HD21 LEU A 48 1.622 -8.636 -1.726 1.00 70.12 H new ATOM 0 HD22 LEU A 48 0.006 -8.060 -1.256 1.00 70.12 H new ATOM 0 HD23 LEU A 48 0.884 -9.198 -0.207 1.00 70.12 H new ATOM 460 N ASN A 49 -3.333 -11.794 0.894 1.00 45.03 N ATOM 461 CA ASN A 49 -4.537 -11.607 1.694 1.00 0.14 C ATOM 462 C ASN A 49 -4.692 -12.730 2.715 1.00 24.41 C ATOM 463 O ASN A 49 -5.536 -13.615 2.578 1.00 73.52 O ATOM 464 CB ASN A 49 -5.771 -11.550 0.792 1.00 41.44 C ATOM 465 CG ASN A 49 -5.673 -10.454 -0.252 1.00 51.13 C ATOM 466 OD1 ASN A 49 -6.002 -9.298 0.013 1.00 54.43 O ATOM 467 ND2 ASN A 49 -5.219 -10.814 -1.447 1.00 61.10 N ATOM 0 H ASN A 49 -3.322 -12.652 0.343 1.00 45.03 H new ATOM 0 HA ASN A 49 -4.443 -10.663 2.230 1.00 0.14 H new ATOM 0 HB2 ASN A 49 -5.899 -12.511 0.295 1.00 41.44 H new ATOM 0 HB3 ASN A 49 -6.658 -11.387 1.404 1.00 41.44 H new ATOM 0 HD21 ASN A 49 -5.132 -10.120 -2.190 1.00 61.10 H new ATOM 0 HD22 ASN A 49 -4.958 -11.784 -1.622 1.00 61.10 H new ATOM 474 N PRO A 50 -3.857 -12.695 3.765 1.00 71.24 N ATOM 475 CA PRO A 50 -3.882 -13.702 4.830 1.00 71.02 C ATOM 476 C PRO A 50 -5.133 -13.599 5.696 1.00 43.30 C ATOM 477 O PRO A 50 -5.656 -14.606 6.170 1.00 55.02 O ATOM 478 CB PRO A 50 -2.633 -13.378 5.653 1.00 30.23 C ATOM 479 CG PRO A 50 -2.380 -11.931 5.405 1.00 71.22 C ATOM 480 CD PRO A 50 -2.825 -11.670 3.993 1.00 54.45 C ATOM 0 HA PRO A 50 -3.895 -14.717 4.432 1.00 71.02 H new ATOM 0 HB2 PRO A 50 -2.795 -13.575 6.713 1.00 30.23 H new ATOM 0 HB3 PRO A 50 -1.785 -13.987 5.341 1.00 30.23 H new ATOM 0 HG2 PRO A 50 -2.934 -11.311 6.110 1.00 71.22 H new ATOM 0 HG3 PRO A 50 -1.324 -11.692 5.532 1.00 71.22 H new ATOM 0 HD2 PRO A 50 -3.226 -10.663 3.878 1.00 54.45 H new ATOM 0 HD3 PRO A 50 -2.000 -11.767 3.287 1.00 54.45 H new ATOM 488 N GLY A 51 -5.607 -12.373 5.899 1.00 73.23 N ATOM 489 CA GLY A 51 -6.793 -12.161 6.708 1.00 74.44 C ATOM 490 C GLY A 51 -8.042 -12.733 6.066 1.00 13.02 C ATOM 491 O GLY A 51 -8.954 -13.184 6.759 1.00 32.24 O ATOM 0 H GLY A 51 -5.191 -11.523 5.518 1.00 73.23 H new ATOM 0 HA2 GLY A 51 -6.649 -12.619 7.686 1.00 74.44 H new ATOM 0 HA3 GLY A 51 -6.930 -11.092 6.874 1.00 74.44 H new ATOM 495 N VAL A 52 -8.086 -12.713 4.738 1.00 43.12 N ATOM 496 CA VAL A 52 -9.232 -13.233 4.002 1.00 14.44 C ATOM 497 C VAL A 52 -9.034 -14.700 3.641 1.00 33.31 C ATOM 498 O VAL A 52 -7.937 -15.116 3.268 1.00 74.52 O ATOM 499 CB VAL A 52 -9.484 -12.427 2.714 1.00 74.52 C ATOM 500 CG1 VAL A 52 -10.713 -12.953 1.987 1.00 21.31 C ATOM 501 CG2 VAL A 52 -9.636 -10.948 3.032 1.00 45.54 C ATOM 0 H VAL A 52 -7.340 -12.342 4.149 1.00 43.12 H new ATOM 0 HA VAL A 52 -10.098 -13.138 4.656 1.00 14.44 H new ATOM 0 HB VAL A 52 -8.623 -12.547 2.057 1.00 74.52 H new ATOM 0 HG11 VAL A 52 -10.876 -12.372 1.079 1.00 21.31 H new ATOM 0 HG12 VAL A 52 -10.560 -14.000 1.725 1.00 21.31 H new ATOM 0 HG13 VAL A 52 -11.585 -12.865 2.635 1.00 21.31 H new ATOM 0 HG21 VAL A 52 -9.813 -10.394 2.110 1.00 45.54 H new ATOM 0 HG22 VAL A 52 -10.479 -10.806 3.709 1.00 45.54 H new ATOM 0 HG23 VAL A 52 -8.725 -10.582 3.506 1.00 45.54 H new ATOM 511 N VAL A 53 -10.104 -15.482 3.754 1.00 2.41 N ATOM 512 CA VAL A 53 -10.049 -16.904 3.438 1.00 44.23 C ATOM 513 C VAL A 53 -11.095 -17.276 2.394 1.00 55.54 C ATOM 514 O VAL A 53 -12.110 -16.598 2.227 1.00 61.11 O ATOM 515 CB VAL A 53 -10.264 -17.767 4.695 1.00 72.21 C ATOM 516 CG1 VAL A 53 -8.992 -17.826 5.527 1.00 70.54 C ATOM 517 CG2 VAL A 53 -11.425 -17.229 5.518 1.00 4.40 C ATOM 0 H VAL A 53 -11.019 -15.154 4.062 1.00 2.41 H new ATOM 0 HA VAL A 53 -9.055 -17.101 3.037 1.00 44.23 H new ATOM 0 HB VAL A 53 -10.511 -18.781 4.380 1.00 72.21 H new ATOM 0 HG11 VAL A 53 -9.164 -18.440 6.411 1.00 70.54 H new ATOM 0 HG12 VAL A 53 -8.189 -18.261 4.933 1.00 70.54 H new ATOM 0 HG13 VAL A 53 -8.711 -16.819 5.834 1.00 70.54 H new ATOM 0 HG21 VAL A 53 -11.563 -17.851 6.403 1.00 4.40 H new ATOM 0 HG22 VAL A 53 -11.210 -16.205 5.824 1.00 4.40 H new ATOM 0 HG23 VAL A 53 -12.335 -17.245 4.918 1.00 4.40 H new ATOM 527 N PRO A 54 -10.846 -18.379 1.673 1.00 51.45 N ATOM 528 CA PRO A 54 -11.756 -18.867 0.632 1.00 12.22 C ATOM 529 C PRO A 54 -13.054 -19.420 1.210 1.00 14.44 C ATOM 530 O PRO A 54 -14.105 -19.363 0.571 1.00 54.01 O ATOM 531 CB PRO A 54 -10.955 -19.982 -0.045 1.00 52.53 C ATOM 532 CG PRO A 54 -9.998 -20.448 0.997 1.00 13.40 C ATOM 533 CD PRO A 54 -9.657 -19.235 1.818 1.00 42.34 C ATOM 0 HA PRO A 54 -12.063 -18.071 -0.047 1.00 12.22 H new ATOM 0 HB2 PRO A 54 -11.605 -20.792 -0.376 1.00 52.53 H new ATOM 0 HB3 PRO A 54 -10.431 -19.614 -0.927 1.00 52.53 H new ATOM 0 HG2 PRO A 54 -10.444 -21.226 1.617 1.00 13.40 H new ATOM 0 HG3 PRO A 54 -9.104 -20.876 0.543 1.00 13.40 H new ATOM 0 HD2 PRO A 54 -9.473 -19.494 2.861 1.00 42.34 H new ATOM 0 HD3 PRO A 54 -8.758 -18.740 1.450 1.00 42.34 H new ATOM 541 N THR A 55 -12.976 -19.954 2.425 1.00 24.31 N ATOM 542 CA THR A 55 -14.144 -20.518 3.089 1.00 10.03 C ATOM 543 C THR A 55 -15.303 -19.528 3.096 1.00 74.30 C ATOM 544 O THR A 55 -16.469 -19.923 3.062 1.00 70.10 O ATOM 545 CB THR A 55 -13.824 -20.926 4.540 1.00 45.33 C ATOM 546 OG1 THR A 55 -12.473 -21.392 4.630 1.00 4.24 O ATOM 547 CG2 THR A 55 -14.774 -22.013 5.019 1.00 43.22 C ATOM 0 H THR A 55 -12.115 -20.008 2.969 1.00 24.31 H new ATOM 0 HA THR A 55 -14.430 -21.406 2.525 1.00 10.03 H new ATOM 0 HB THR A 55 -13.950 -20.050 5.177 1.00 45.33 H new ATOM 0 HG1 THR A 55 -12.276 -21.648 5.555 1.00 4.24 H new ATOM 0 HG21 THR A 55 -14.528 -22.284 6.046 1.00 43.22 H new ATOM 0 HG22 THR A 55 -15.799 -21.645 4.976 1.00 43.22 H new ATOM 0 HG23 THR A 55 -14.676 -22.890 4.379 1.00 43.22 H new ATOM 555 N ARG A 56 -14.976 -18.241 3.139 1.00 12.14 N ATOM 556 CA ARG A 56 -15.991 -17.195 3.151 1.00 14.40 C ATOM 557 C ARG A 56 -15.996 -16.427 1.832 1.00 10.03 C ATOM 558 O ARG A 56 -16.136 -15.203 1.814 1.00 33.32 O ATOM 559 CB ARG A 56 -15.748 -16.231 4.314 1.00 45.34 C ATOM 560 CG ARG A 56 -14.406 -15.520 4.245 1.00 65.44 C ATOM 561 CD ARG A 56 -13.973 -15.013 5.611 1.00 22.13 C ATOM 562 NE ARG A 56 -14.796 -13.896 6.066 1.00 0.32 N ATOM 563 CZ ARG A 56 -14.763 -13.415 7.304 1.00 12.10 C ATOM 564 NH1 ARG A 56 -13.952 -13.951 8.206 1.00 51.24 N ATOM 565 NH2 ARG A 56 -15.543 -12.396 7.642 1.00 4.40 N ATOM 0 H ARG A 56 -14.016 -17.898 3.166 1.00 12.14 H new ATOM 0 HA ARG A 56 -16.964 -17.670 3.279 1.00 14.40 H new ATOM 0 HB2 ARG A 56 -16.544 -15.486 4.330 1.00 45.34 H new ATOM 0 HB3 ARG A 56 -15.809 -16.783 5.252 1.00 45.34 H new ATOM 0 HG2 ARG A 56 -13.652 -16.202 3.853 1.00 65.44 H new ATOM 0 HG3 ARG A 56 -14.472 -14.683 3.549 1.00 65.44 H new ATOM 0 HD2 ARG A 56 -14.033 -15.826 6.335 1.00 22.13 H new ATOM 0 HD3 ARG A 56 -12.930 -14.701 5.568 1.00 22.13 H new ATOM 0 HE ARG A 56 -15.431 -13.461 5.397 1.00 0.32 H new ATOM 0 HH11 ARG A 56 -13.351 -14.735 7.950 1.00 51.24 H new ATOM 0 HH12 ARG A 56 -13.929 -13.580 9.156 1.00 51.24 H new ATOM 0 HH21 ARG A 56 -16.168 -11.981 6.951 1.00 4.40 H new ATOM 0 HH22 ARG A 56 -15.517 -12.027 8.593 1.00 4.40 H new ATOM 579 N LEU A 57 -15.841 -17.153 0.731 1.00 73.13 N ATOM 580 CA LEU A 57 -15.827 -16.541 -0.593 1.00 51.14 C ATOM 581 C LEU A 57 -17.173 -15.895 -0.909 1.00 64.44 C ATOM 582 O LEU A 57 -18.221 -16.396 -0.506 1.00 35.55 O ATOM 583 CB LEU A 57 -15.488 -17.587 -1.657 1.00 12.11 C ATOM 584 CG LEU A 57 -15.321 -17.064 -3.084 1.00 14.41 C ATOM 585 CD1 LEU A 57 -14.049 -16.240 -3.205 1.00 63.11 C ATOM 586 CD2 LEU A 57 -15.309 -18.217 -4.077 1.00 13.32 C ATOM 0 H LEU A 57 -15.723 -18.166 0.728 1.00 73.13 H new ATOM 0 HA LEU A 57 -15.062 -15.765 -0.599 1.00 51.14 H new ATOM 0 HB2 LEU A 57 -14.565 -18.087 -1.365 1.00 12.11 H new ATOM 0 HB3 LEU A 57 -16.274 -18.343 -1.658 1.00 12.11 H new ATOM 0 HG LEU A 57 -16.169 -16.420 -3.316 1.00 14.41 H new ATOM 0 HD11 LEU A 57 -13.947 -15.876 -4.227 1.00 63.11 H new ATOM 0 HD12 LEU A 57 -14.098 -15.392 -2.521 1.00 63.11 H new ATOM 0 HD13 LEU A 57 -13.189 -16.860 -2.953 1.00 63.11 H new ATOM 0 HD21 LEU A 57 -15.189 -17.826 -5.087 1.00 13.32 H new ATOM 0 HD22 LEU A 57 -14.481 -18.887 -3.847 1.00 13.32 H new ATOM 0 HD23 LEU A 57 -16.249 -18.765 -4.009 1.00 13.32 H new ATOM 598 N GLN A 58 -17.133 -14.783 -1.635 1.00 53.32 N ATOM 599 CA GLN A 58 -18.350 -14.070 -2.006 1.00 71.14 C ATOM 600 C GLN A 58 -18.076 -13.072 -3.127 1.00 11.04 C ATOM 601 O GLN A 58 -16.970 -12.544 -3.245 1.00 14.11 O ATOM 602 CB GLN A 58 -18.932 -13.345 -0.792 1.00 11.30 C ATOM 603 CG GLN A 58 -17.922 -12.475 -0.061 1.00 20.32 C ATOM 604 CD GLN A 58 -18.580 -11.419 0.805 1.00 43.10 C ATOM 605 OE1 GLN A 58 -18.560 -11.506 2.033 1.00 10.11 O ATOM 606 NE2 GLN A 58 -19.167 -10.413 0.168 1.00 11.31 N ATOM 0 H GLN A 58 -16.272 -14.356 -1.978 1.00 53.32 H new ATOM 0 HA GLN A 58 -19.074 -14.801 -2.365 1.00 71.14 H new ATOM 0 HB2 GLN A 58 -19.767 -12.724 -1.116 1.00 11.30 H new ATOM 0 HB3 GLN A 58 -19.334 -14.082 -0.097 1.00 11.30 H new ATOM 0 HG2 GLN A 58 -17.288 -13.106 0.561 1.00 20.32 H new ATOM 0 HG3 GLN A 58 -17.272 -11.989 -0.789 1.00 20.32 H new ATOM 0 HE21 GLN A 58 -19.159 -10.381 -0.851 1.00 11.31 H new ATOM 0 HE22 GLN A 58 -19.626 -9.672 0.698 1.00 11.31 H new ATOM 615 N VAL A 59 -19.090 -12.818 -3.947 1.00 73.15 N ATOM 616 CA VAL A 59 -18.959 -11.883 -5.058 1.00 51.42 C ATOM 617 C VAL A 59 -19.100 -10.441 -4.582 1.00 70.22 C ATOM 618 O VAL A 59 -19.937 -10.135 -3.734 1.00 73.33 O ATOM 619 CB VAL A 59 -20.011 -12.156 -6.150 1.00 22.43 C ATOM 620 CG1 VAL A 59 -19.914 -13.594 -6.636 1.00 63.24 C ATOM 621 CG2 VAL A 59 -21.408 -11.854 -5.630 1.00 52.24 C ATOM 0 H VAL A 59 -20.012 -13.247 -3.863 1.00 73.15 H new ATOM 0 HA VAL A 59 -17.964 -12.029 -5.478 1.00 51.42 H new ATOM 0 HB VAL A 59 -19.812 -11.497 -6.995 1.00 22.43 H new ATOM 0 HG11 VAL A 59 -20.664 -13.769 -7.407 1.00 63.24 H new ATOM 0 HG12 VAL A 59 -18.921 -13.772 -7.049 1.00 63.24 H new ATOM 0 HG13 VAL A 59 -20.087 -14.273 -5.801 1.00 63.24 H new ATOM 0 HG21 VAL A 59 -22.139 -12.052 -6.414 1.00 52.24 H new ATOM 0 HG22 VAL A 59 -21.620 -12.487 -4.768 1.00 52.24 H new ATOM 0 HG23 VAL A 59 -21.468 -10.806 -5.335 1.00 52.24 H new ATOM 631 N GLY A 60 -18.274 -9.558 -5.135 1.00 12.41 N ATOM 632 CA GLY A 60 -18.323 -8.158 -4.755 1.00 1.12 C ATOM 633 C GLY A 60 -17.436 -7.849 -3.565 1.00 32.12 C ATOM 634 O GLY A 60 -17.847 -7.143 -2.644 1.00 61.41 O ATOM 0 H GLY A 60 -17.572 -9.787 -5.839 1.00 12.41 H new ATOM 0 HA2 GLY A 60 -18.017 -7.544 -5.602 1.00 1.12 H new ATOM 0 HA3 GLY A 60 -19.351 -7.885 -4.519 1.00 1.12 H new ATOM 638 N GLN A 61 -16.218 -8.380 -3.583 1.00 21.10 N ATOM 639 CA GLN A 61 -15.272 -8.159 -2.495 1.00 53.34 C ATOM 640 C GLN A 61 -13.907 -7.747 -3.036 1.00 51.13 C ATOM 641 O GLN A 61 -13.394 -8.349 -3.980 1.00 31.35 O ATOM 642 CB GLN A 61 -15.137 -9.422 -1.644 1.00 22.20 C ATOM 643 CG GLN A 61 -14.912 -9.140 -0.167 1.00 53.33 C ATOM 644 CD GLN A 61 -13.504 -9.475 0.284 1.00 52.35 C ATOM 645 OE1 GLN A 61 -12.821 -8.648 0.888 1.00 24.34 O ATOM 646 NE2 GLN A 61 -13.063 -10.692 -0.009 1.00 64.30 N ATOM 0 H GLN A 61 -15.863 -8.966 -4.338 1.00 21.10 H new ATOM 0 HA GLN A 61 -15.655 -7.350 -1.873 1.00 53.34 H new ATOM 0 HB2 GLN A 61 -16.038 -10.024 -1.757 1.00 22.20 H new ATOM 0 HB3 GLN A 61 -14.306 -10.018 -2.022 1.00 22.20 H new ATOM 0 HG2 GLN A 61 -15.112 -8.087 0.032 1.00 53.33 H new ATOM 0 HG3 GLN A 61 -15.625 -9.717 0.422 1.00 53.33 H new ATOM 0 HE21 GLN A 61 -13.664 -11.345 -0.511 1.00 64.30 H new ATOM 0 HE22 GLN A 61 -12.123 -10.974 0.268 1.00 64.30 H new ATOM 655 N VAL A 62 -13.323 -6.716 -2.433 1.00 73.31 N ATOM 656 CA VAL A 62 -12.017 -6.224 -2.854 1.00 21.13 C ATOM 657 C VAL A 62 -10.893 -7.013 -2.191 1.00 10.42 C ATOM 658 O VAL A 62 -11.030 -7.474 -1.057 1.00 70.35 O ATOM 659 CB VAL A 62 -11.846 -4.730 -2.521 1.00 53.11 C ATOM 660 CG1 VAL A 62 -11.802 -4.519 -1.015 1.00 74.53 C ATOM 661 CG2 VAL A 62 -10.592 -4.177 -3.182 1.00 34.22 C ATOM 0 H VAL A 62 -13.734 -6.206 -1.651 1.00 73.31 H new ATOM 0 HA VAL A 62 -11.962 -6.356 -3.935 1.00 21.13 H new ATOM 0 HB VAL A 62 -12.706 -4.188 -2.914 1.00 53.11 H new ATOM 0 HG11 VAL A 62 -11.681 -3.457 -0.800 1.00 74.53 H new ATOM 0 HG12 VAL A 62 -12.731 -4.876 -0.570 1.00 74.53 H new ATOM 0 HG13 VAL A 62 -10.963 -5.073 -0.594 1.00 74.53 H new ATOM 0 HG21 VAL A 62 -10.487 -3.120 -2.936 1.00 34.22 H new ATOM 0 HG22 VAL A 62 -9.720 -4.722 -2.821 1.00 34.22 H new ATOM 0 HG23 VAL A 62 -10.670 -4.292 -4.263 1.00 34.22 H new ATOM 671 N ILE A 63 -9.782 -7.162 -2.904 1.00 72.43 N ATOM 672 CA ILE A 63 -8.634 -7.894 -2.384 1.00 43.22 C ATOM 673 C ILE A 63 -7.326 -7.218 -2.782 1.00 23.23 C ATOM 674 O ILE A 63 -7.315 -6.289 -3.588 1.00 74.54 O ATOM 675 CB ILE A 63 -8.619 -9.350 -2.886 1.00 14.13 C ATOM 676 CG1 ILE A 63 -8.602 -9.385 -4.415 1.00 65.33 C ATOM 677 CG2 ILE A 63 -9.824 -10.108 -2.347 1.00 3.51 C ATOM 678 CD1 ILE A 63 -7.967 -10.635 -4.983 1.00 70.44 C ATOM 0 H ILE A 63 -9.652 -6.786 -3.843 1.00 72.43 H new ATOM 0 HA ILE A 63 -8.726 -7.894 -1.298 1.00 43.22 H new ATOM 0 HB ILE A 63 -7.714 -9.836 -2.520 1.00 14.13 H new ATOM 0 HG12 ILE A 63 -9.625 -9.307 -4.784 1.00 65.33 H new ATOM 0 HG13 ILE A 63 -8.063 -8.513 -4.785 1.00 65.33 H new ATOM 0 HG21 ILE A 63 -9.800 -11.135 -2.710 1.00 3.51 H new ATOM 0 HG22 ILE A 63 -9.796 -10.108 -1.257 1.00 3.51 H new ATOM 0 HG23 ILE A 63 -10.740 -9.624 -2.687 1.00 3.51 H new ATOM 0 HD11 ILE A 63 -7.989 -10.592 -6.072 1.00 70.44 H new ATOM 0 HD12 ILE A 63 -6.933 -10.704 -4.644 1.00 70.44 H new ATOM 0 HD13 ILE A 63 -8.520 -11.511 -4.643 1.00 70.44 H new ATOM 690 N ASN A 64 -6.223 -7.693 -2.211 1.00 14.24 N ATOM 691 CA ASN A 64 -4.909 -7.135 -2.506 1.00 64.33 C ATOM 692 C ASN A 64 -4.220 -7.925 -3.615 1.00 25.43 C ATOM 693 O ASN A 64 -4.347 -9.147 -3.692 1.00 24.50 O ATOM 694 CB ASN A 64 -4.038 -7.134 -1.248 1.00 44.14 C ATOM 695 CG ASN A 64 -3.103 -5.941 -1.194 1.00 23.12 C ATOM 696 OD1 ASN A 64 -1.889 -6.095 -1.054 1.00 34.24 O ATOM 697 ND2 ASN A 64 -3.665 -4.743 -1.304 1.00 72.25 N ATOM 0 H ASN A 64 -6.214 -8.463 -1.542 1.00 14.24 H new ATOM 0 HA ASN A 64 -5.045 -6.108 -2.846 1.00 64.33 H new ATOM 0 HB2 ASN A 64 -4.678 -7.131 -0.366 1.00 44.14 H new ATOM 0 HB3 ASN A 64 -3.453 -8.053 -1.214 1.00 44.14 H new ATOM 0 HD21 ASN A 64 -3.086 -3.904 -1.274 1.00 72.25 H new ATOM 0 HD22 ASN A 64 -4.675 -4.662 -1.419 1.00 72.25 H new ATOM 704 N VAL A 65 -3.489 -7.219 -4.471 1.00 43.32 N ATOM 705 CA VAL A 65 -2.778 -7.853 -5.575 1.00 23.34 C ATOM 706 C VAL A 65 -1.495 -7.099 -5.908 1.00 75.22 C ATOM 707 O VAL A 65 -1.355 -5.908 -5.628 1.00 75.45 O ATOM 708 CB VAL A 65 -3.657 -7.933 -6.837 1.00 3.11 C ATOM 709 CG1 VAL A 65 -4.664 -9.066 -6.716 1.00 32.14 C ATOM 710 CG2 VAL A 65 -4.361 -6.606 -7.080 1.00 65.40 C ATOM 0 H VAL A 65 -3.373 -6.207 -4.421 1.00 43.32 H new ATOM 0 HA VAL A 65 -2.528 -8.863 -5.252 1.00 23.34 H new ATOM 0 HB VAL A 65 -3.015 -8.140 -7.693 1.00 3.11 H new ATOM 0 HG11 VAL A 65 -5.276 -9.107 -7.617 1.00 32.14 H new ATOM 0 HG12 VAL A 65 -4.135 -10.011 -6.593 1.00 32.14 H new ATOM 0 HG13 VAL A 65 -5.304 -8.893 -5.851 1.00 32.14 H new ATOM 0 HG21 VAL A 65 -4.978 -6.680 -7.976 1.00 65.40 H new ATOM 0 HG22 VAL A 65 -4.992 -6.367 -6.224 1.00 65.40 H new ATOM 0 HG23 VAL A 65 -3.618 -5.820 -7.215 1.00 65.40 H new ATOM 720 N PRO A 66 -0.535 -7.807 -6.522 1.00 13.04 N ATOM 721 CA PRO A 66 0.753 -7.224 -6.908 1.00 61.31 C ATOM 722 C PRO A 66 0.618 -6.228 -8.055 1.00 23.40 C ATOM 723 O PRO A 66 0.014 -6.530 -9.085 1.00 2.12 O ATOM 724 CB PRO A 66 1.574 -8.439 -7.348 1.00 71.05 C ATOM 725 CG PRO A 66 0.562 -9.447 -7.772 1.00 13.14 C ATOM 726 CD PRO A 66 -0.634 -9.230 -6.886 1.00 22.44 C ATOM 0 HA PRO A 66 1.206 -6.659 -6.093 1.00 61.31 H new ATOM 0 HB2 PRO A 66 2.248 -8.186 -8.167 1.00 71.05 H new ATOM 0 HB3 PRO A 66 2.191 -8.816 -6.532 1.00 71.05 H new ATOM 0 HG2 PRO A 66 0.299 -9.318 -8.822 1.00 13.14 H new ATOM 0 HG3 PRO A 66 0.950 -10.460 -7.663 1.00 13.14 H new ATOM 0 HD2 PRO A 66 -1.566 -9.447 -7.408 1.00 22.44 H new ATOM 0 HD3 PRO A 66 -0.604 -9.873 -6.006 1.00 22.44 H new ATOM 734 N CYS A 67 1.185 -5.041 -7.871 1.00 12.43 N ATOM 735 CA CYS A 67 1.128 -4.000 -8.890 1.00 2.54 C ATOM 736 C CYS A 67 2.416 -3.968 -9.707 1.00 61.35 C ATOM 737 O CYS A 67 2.604 -3.095 -10.555 1.00 35.02 O ATOM 738 CB CYS A 67 0.890 -2.634 -8.241 1.00 73.51 C ATOM 739 SG CYS A 67 -0.048 -1.470 -9.282 1.00 73.41 S ATOM 0 H CYS A 67 1.690 -4.776 -7.025 1.00 12.43 H new ATOM 0 HA CYS A 67 0.298 -4.227 -9.559 1.00 2.54 H new ATOM 0 HB2 CYS A 67 0.355 -2.778 -7.302 1.00 73.51 H new ATOM 0 HB3 CYS A 67 1.853 -2.188 -7.994 1.00 73.51 H new