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= -1.49 K(o=-1.5,f=-2!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00212 USER MOD Single : A 36 GLN : amide:sc= -1.37 X(o=-1.4,f=-1.2) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.241 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.371 USER MOD Single : A 46 GLN : amide:sc= -1.87 K(o=-1.9,f=-4.7!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.15 K(o=-1.2,f=-13!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0269 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 GLN : amide:sc= -0.516 X(o=-0.52,f=-0.25) USER MOD Single : A 64 ASN : amide:sc= -1.88! C(o=-1.9!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 20 1.645 -1.009 -3.807 1.00 4.14 N ATOM 19 CA GLY A 20 1.194 -1.900 -4.859 1.00 64.13 C ATOM 20 C GLY A 20 -0.174 -1.523 -5.392 1.00 44.40 C ATOM 21 O GLY A 20 -0.669 -0.426 -5.131 1.00 0.11 O ATOM 0 HA2 GLY A 20 1.915 -1.886 -5.676 1.00 64.13 H new ATOM 0 HA3 GLY A 20 1.163 -2.921 -4.478 1.00 64.13 H new ATOM 25 N CYS A 21 -0.786 -2.432 -6.143 1.00 31.13 N ATOM 26 CA CYS A 21 -2.104 -2.189 -6.716 1.00 72.11 C ATOM 27 C CYS A 21 -3.151 -3.099 -6.079 1.00 64.35 C ATOM 28 O CYS A 21 -2.817 -4.025 -5.338 1.00 53.34 O ATOM 29 CB CYS A 21 -2.074 -2.410 -8.230 1.00 4.32 C ATOM 30 SG CYS A 21 -1.580 -0.939 -9.186 1.00 32.54 S ATOM 0 H CYS A 21 -0.390 -3.344 -6.369 1.00 31.13 H new ATOM 0 HA CYS A 21 -2.376 -1.153 -6.512 1.00 72.11 H new ATOM 0 HB2 CYS A 21 -1.385 -3.224 -8.454 1.00 4.32 H new ATOM 0 HB3 CYS A 21 -3.063 -2.729 -8.560 1.00 4.32 H new ATOM 35 N THR A 22 -4.419 -2.830 -6.374 1.00 21.32 N ATOM 36 CA THR A 22 -5.514 -3.623 -5.831 1.00 33.25 C ATOM 37 C THR A 22 -6.534 -3.966 -6.911 1.00 2.51 C ATOM 38 O THR A 22 -6.862 -3.131 -7.755 1.00 33.42 O ATOM 39 CB THR A 22 -6.228 -2.884 -4.683 1.00 41.41 C ATOM 40 OG1 THR A 22 -6.761 -1.642 -5.157 1.00 42.12 O ATOM 41 CG2 THR A 22 -5.271 -2.623 -3.529 1.00 71.25 C ATOM 0 H THR A 22 -4.713 -2.069 -6.986 1.00 21.32 H new ATOM 0 HA THR A 22 -5.075 -4.543 -5.444 1.00 33.25 H new ATOM 0 HB THR A 22 -7.041 -3.515 -4.324 1.00 41.41 H new ATOM 0 HG1 THR A 22 -7.215 -1.179 -4.422 1.00 42.12 H new ATOM 0 HG21 THR A 22 -5.798 -2.100 -2.731 1.00 71.25 H new ATOM 0 HG22 THR A 22 -4.889 -3.572 -3.151 1.00 71.25 H new ATOM 0 HG23 THR A 22 -4.440 -2.010 -3.877 1.00 71.25 H new ATOM 49 N TYR A 23 -7.032 -5.197 -6.879 1.00 3.41 N ATOM 50 CA TYR A 23 -8.013 -5.650 -7.857 1.00 54.41 C ATOM 51 C TYR A 23 -9.386 -5.819 -7.213 1.00 60.51 C ATOM 52 O TYR A 23 -9.506 -6.347 -6.107 1.00 22.31 O ATOM 53 CB TYR A 23 -7.566 -6.970 -8.486 1.00 22.21 C ATOM 54 CG TYR A 23 -8.619 -7.611 -9.362 1.00 24.44 C ATOM 55 CD1 TYR A 23 -8.657 -7.366 -10.729 1.00 4.33 C ATOM 56 CD2 TYR A 23 -9.576 -8.462 -8.822 1.00 44.11 C ATOM 57 CE1 TYR A 23 -9.617 -7.949 -11.533 1.00 0.42 C ATOM 58 CE2 TYR A 23 -10.539 -9.050 -9.619 1.00 24.43 C ATOM 59 CZ TYR A 23 -10.555 -8.791 -10.973 1.00 53.42 C ATOM 60 OH TYR A 23 -11.514 -9.374 -11.770 1.00 1.31 O ATOM 0 H TYR A 23 -6.772 -5.899 -6.186 1.00 3.41 H new ATOM 0 HA TYR A 23 -8.088 -4.892 -8.636 1.00 54.41 H new ATOM 0 HB2 TYR A 23 -6.669 -6.794 -9.080 1.00 22.21 H new ATOM 0 HB3 TYR A 23 -7.292 -7.666 -7.693 1.00 22.21 H new ATOM 0 HD1 TYR A 23 -7.923 -6.708 -11.171 1.00 4.33 H new ATOM 0 HD2 TYR A 23 -9.567 -8.667 -7.762 1.00 44.11 H new ATOM 0 HE1 TYR A 23 -9.633 -7.747 -12.594 1.00 0.42 H new ATOM 0 HE2 TYR A 23 -11.275 -9.709 -9.184 1.00 24.43 H new ATOM 0 HH TYR A 23 -11.155 -9.503 -12.673 1.00 1.31 H new ATOM 70 N THR A 24 -10.421 -5.368 -7.914 1.00 75.34 N ATOM 71 CA THR A 24 -11.786 -5.469 -7.413 1.00 12.21 C ATOM 72 C THR A 24 -12.461 -6.743 -7.907 1.00 52.04 C ATOM 73 O THR A 24 -12.757 -6.879 -9.095 1.00 22.10 O ATOM 74 CB THR A 24 -12.632 -4.254 -7.840 1.00 33.44 C ATOM 75 OG1 THR A 24 -11.800 -3.096 -7.962 1.00 44.12 O ATOM 76 CG2 THR A 24 -13.739 -3.985 -6.831 1.00 73.14 C ATOM 0 H THR A 24 -10.340 -4.929 -8.831 1.00 75.34 H new ATOM 0 HA THR A 24 -11.722 -5.494 -6.325 1.00 12.21 H new ATOM 0 HB THR A 24 -13.087 -4.477 -8.805 1.00 33.44 H new ATOM 0 HG1 THR A 24 -12.345 -2.329 -8.235 1.00 44.12 H new ATOM 0 HG21 THR A 24 -14.323 -3.123 -7.153 1.00 73.14 H new ATOM 0 HG22 THR A 24 -14.388 -4.858 -6.762 1.00 73.14 H new ATOM 0 HG23 THR A 24 -13.300 -3.781 -5.855 1.00 73.14 H new ATOM 84 N ILE A 25 -12.703 -7.673 -6.990 1.00 22.21 N ATOM 85 CA ILE A 25 -13.345 -8.936 -7.334 1.00 10.24 C ATOM 86 C ILE A 25 -14.864 -8.799 -7.331 1.00 43.41 C ATOM 87 O ILE A 25 -15.486 -8.700 -6.274 1.00 24.53 O ATOM 88 CB ILE A 25 -12.941 -10.057 -6.358 1.00 45.12 C ATOM 89 CG1 ILE A 25 -11.421 -10.087 -6.184 1.00 23.41 C ATOM 90 CG2 ILE A 25 -13.449 -11.401 -6.857 1.00 30.45 C ATOM 91 CD1 ILE A 25 -10.944 -11.155 -5.225 1.00 22.25 C ATOM 0 H ILE A 25 -12.464 -7.576 -6.003 1.00 22.21 H new ATOM 0 HA ILE A 25 -13.008 -9.199 -8.337 1.00 10.24 H new ATOM 0 HB ILE A 25 -13.395 -9.856 -5.388 1.00 45.12 H new ATOM 0 HG12 ILE A 25 -10.955 -10.249 -7.156 1.00 23.41 H new ATOM 0 HG13 ILE A 25 -11.085 -9.113 -5.827 1.00 23.41 H new ATOM 0 HG21 ILE A 25 -13.156 -12.183 -6.157 1.00 30.45 H new ATOM 0 HG22 ILE A 25 -14.536 -11.373 -6.935 1.00 30.45 H new ATOM 0 HG23 ILE A 25 -13.020 -11.611 -7.837 1.00 30.45 H new ATOM 0 HD11 ILE A 25 -9.857 -11.118 -5.151 1.00 22.25 H new ATOM 0 HD12 ILE A 25 -11.381 -10.982 -4.242 1.00 22.25 H new ATOM 0 HD13 ILE A 25 -11.249 -12.135 -5.591 1.00 22.25 H new ATOM 103 N GLN A 26 -15.454 -8.794 -8.522 1.00 21.40 N ATOM 104 CA GLN A 26 -16.901 -8.671 -8.657 1.00 5.54 C ATOM 105 C GLN A 26 -17.535 -10.020 -8.975 1.00 71.23 C ATOM 106 O GLN A 26 -16.867 -10.964 -9.398 1.00 45.31 O ATOM 107 CB GLN A 26 -17.247 -7.659 -9.751 1.00 34.42 C ATOM 108 CG GLN A 26 -17.341 -6.228 -9.249 1.00 1.34 C ATOM 109 CD GLN A 26 -18.681 -5.919 -8.612 1.00 15.04 C ATOM 110 OE1 GLN A 26 -19.717 -5.938 -9.277 1.00 72.52 O ATOM 111 NE2 GLN A 26 -18.669 -5.632 -7.315 1.00 51.22 N ATOM 0 H GLN A 26 -14.953 -8.874 -9.407 1.00 21.40 H new ATOM 0 HA GLN A 26 -17.301 -8.319 -7.706 1.00 5.54 H new ATOM 0 HB2 GLN A 26 -16.491 -7.711 -10.535 1.00 34.42 H new ATOM 0 HB3 GLN A 26 -18.197 -7.939 -10.206 1.00 34.42 H new ATOM 0 HG2 GLN A 26 -16.548 -6.049 -8.523 1.00 1.34 H new ATOM 0 HG3 GLN A 26 -17.172 -5.544 -10.080 1.00 1.34 H new ATOM 0 HE21 GLN A 26 -17.788 -5.628 -6.802 1.00 51.22 H new ATOM 0 HE22 GLN A 26 -19.541 -5.416 -6.832 1.00 51.22 H new ATOM 120 N PRO A 27 -18.857 -10.117 -8.768 1.00 42.13 N ATOM 121 CA PRO A 27 -19.611 -11.347 -9.027 1.00 63.13 C ATOM 122 C PRO A 27 -19.299 -11.941 -10.397 1.00 1.41 C ATOM 123 O PRO A 27 -19.776 -11.451 -11.420 1.00 5.43 O ATOM 124 CB PRO A 27 -21.070 -10.889 -8.963 1.00 21.13 C ATOM 125 CG PRO A 27 -21.052 -9.690 -8.079 1.00 2.11 C ATOM 126 CD PRO A 27 -19.717 -9.033 -8.266 1.00 11.52 C ATOM 0 HA PRO A 27 -19.365 -12.133 -8.313 1.00 63.13 H new ATOM 0 HB2 PRO A 27 -21.452 -10.644 -9.954 1.00 21.13 H new ATOM 0 HB3 PRO A 27 -21.713 -11.670 -8.557 1.00 21.13 H new ATOM 0 HG2 PRO A 27 -21.859 -9.006 -8.340 1.00 2.11 H new ATOM 0 HG3 PRO A 27 -21.200 -9.975 -7.037 1.00 2.11 H new ATOM 0 HD2 PRO A 27 -19.774 -8.207 -8.975 1.00 11.52 H new ATOM 0 HD3 PRO A 27 -19.338 -8.624 -7.329 1.00 11.52 H new ATOM 134 N GLY A 28 -18.495 -13.000 -10.409 1.00 13.01 N ATOM 135 CA GLY A 28 -18.134 -13.643 -11.659 1.00 12.12 C ATOM 136 C GLY A 28 -16.642 -13.883 -11.777 1.00 72.41 C ATOM 137 O GLY A 28 -16.202 -14.713 -12.573 1.00 45.10 O ATOM 0 H GLY A 28 -18.087 -13.424 -9.576 1.00 13.01 H new ATOM 0 HA2 GLY A 28 -18.660 -14.595 -11.740 1.00 12.12 H new ATOM 0 HA3 GLY A 28 -18.466 -13.024 -12.492 1.00 12.12 H new ATOM 141 N ASP A 29 -15.863 -13.156 -10.985 1.00 42.52 N ATOM 142 CA ASP A 29 -14.411 -13.293 -11.005 1.00 31.21 C ATOM 143 C ASP A 29 -13.936 -14.201 -9.875 1.00 21.12 C ATOM 144 O ASP A 29 -14.329 -14.032 -8.720 1.00 54.02 O ATOM 145 CB ASP A 29 -13.746 -11.921 -10.888 1.00 23.14 C ATOM 146 CG ASP A 29 -14.502 -10.844 -11.640 1.00 75.42 C ATOM 147 OD1 ASP A 29 -14.948 -11.115 -12.775 1.00 43.24 O ATOM 148 OD2 ASP A 29 -14.650 -9.732 -11.094 1.00 13.54 O ATOM 0 H ASP A 29 -16.212 -12.465 -10.321 1.00 42.52 H new ATOM 0 HA ASP A 29 -14.126 -13.746 -11.955 1.00 31.21 H new ATOM 0 HB2 ASP A 29 -13.675 -11.644 -9.836 1.00 23.14 H new ATOM 0 HB3 ASP A 29 -12.727 -11.981 -11.271 1.00 23.14 H new ATOM 153 N THR A 30 -13.087 -15.166 -10.215 1.00 35.51 N ATOM 154 CA THR A 30 -12.560 -16.103 -9.230 1.00 53.42 C ATOM 155 C THR A 30 -11.075 -15.863 -8.983 1.00 53.33 C ATOM 156 O THR A 30 -10.379 -15.298 -9.827 1.00 2.31 O ATOM 157 CB THR A 30 -12.766 -17.562 -9.677 1.00 25.52 C ATOM 158 OG1 THR A 30 -12.631 -17.663 -11.099 1.00 34.32 O ATOM 159 CG2 THR A 30 -14.136 -18.070 -9.254 1.00 61.13 C ATOM 0 H THR A 30 -12.750 -15.319 -11.165 1.00 35.51 H new ATOM 0 HA THR A 30 -13.111 -15.933 -8.305 1.00 53.42 H new ATOM 0 HB THR A 30 -12.005 -18.177 -9.196 1.00 25.52 H new ATOM 0 HG1 THR A 30 -12.762 -18.594 -11.375 1.00 34.32 H new ATOM 0 HG21 THR A 30 -14.258 -19.103 -9.581 1.00 61.13 H new ATOM 0 HG22 THR A 30 -14.223 -18.020 -8.169 1.00 61.13 H new ATOM 0 HG23 THR A 30 -14.910 -17.452 -9.709 1.00 61.13 H new ATOM 167 N PHE A 31 -10.596 -16.296 -7.822 1.00 63.02 N ATOM 168 CA PHE A 31 -9.192 -16.128 -7.464 1.00 51.23 C ATOM 169 C PHE A 31 -8.282 -16.660 -8.567 1.00 61.41 C ATOM 170 O PHE A 31 -7.406 -15.950 -9.061 1.00 11.04 O ATOM 171 CB PHE A 31 -8.890 -16.846 -6.147 1.00 51.32 C ATOM 172 CG PHE A 31 -9.171 -16.010 -4.931 1.00 61.20 C ATOM 173 CD1 PHE A 31 -10.362 -15.311 -4.814 1.00 65.40 C ATOM 174 CD2 PHE A 31 -8.244 -15.923 -3.905 1.00 23.20 C ATOM 175 CE1 PHE A 31 -10.623 -14.542 -3.696 1.00 52.10 C ATOM 176 CE2 PHE A 31 -8.500 -15.156 -2.785 1.00 11.35 C ATOM 177 CZ PHE A 31 -9.691 -14.463 -2.680 1.00 63.25 C ATOM 0 H PHE A 31 -11.159 -16.766 -7.113 1.00 63.02 H new ATOM 0 HA PHE A 31 -8.999 -15.062 -7.341 1.00 51.23 H new ATOM 0 HB2 PHE A 31 -9.483 -17.759 -6.096 1.00 51.32 H new ATOM 0 HB3 PHE A 31 -7.842 -17.146 -6.138 1.00 51.32 H new ATOM 0 HD1 PHE A 31 -11.094 -15.368 -5.606 1.00 65.40 H new ATOM 0 HD2 PHE A 31 -7.311 -16.461 -3.982 1.00 23.20 H new ATOM 0 HE1 PHE A 31 -11.555 -14.003 -3.617 1.00 52.10 H new ATOM 0 HE2 PHE A 31 -7.770 -15.098 -1.992 1.00 11.35 H new ATOM 0 HZ PHE A 31 -9.892 -13.861 -1.806 1.00 63.25 H new ATOM 187 N TRP A 32 -8.496 -17.915 -8.948 1.00 3.44 N ATOM 188 CA TRP A 32 -7.695 -18.544 -9.992 1.00 4.53 C ATOM 189 C TRP A 32 -7.714 -17.711 -11.269 1.00 1.34 C ATOM 190 O TRP A 32 -6.666 -17.315 -11.778 1.00 51.21 O ATOM 191 CB TRP A 32 -8.212 -19.954 -10.280 1.00 4.10 C ATOM 192 CG TRP A 32 -7.328 -20.733 -11.206 1.00 44.24 C ATOM 193 CD1 TRP A 32 -5.978 -20.910 -11.096 1.00 1.33 C ATOM 194 CD2 TRP A 32 -7.731 -21.438 -12.385 1.00 54.12 C ATOM 195 NE1 TRP A 32 -5.518 -21.682 -12.135 1.00 33.41 N ATOM 196 CE2 TRP A 32 -6.574 -22.020 -12.939 1.00 54.13 C ATOM 197 CE3 TRP A 32 -8.958 -21.636 -13.025 1.00 44.05 C ATOM 198 CZ2 TRP A 32 -6.610 -22.784 -14.103 1.00 31.14 C ATOM 199 CZ3 TRP A 32 -8.991 -22.394 -14.180 1.00 72.41 C ATOM 200 CH2 TRP A 32 -7.824 -22.962 -14.709 1.00 10.33 C ATOM 0 H TRP A 32 -9.217 -18.516 -8.550 1.00 3.44 H new ATOM 0 HA TRP A 32 -6.666 -18.607 -9.638 1.00 4.53 H new ATOM 0 HB2 TRP A 32 -8.309 -20.497 -9.340 1.00 4.10 H new ATOM 0 HB3 TRP A 32 -9.210 -19.886 -10.713 1.00 4.10 H new ATOM 0 HD1 TRP A 32 -5.362 -20.503 -10.308 1.00 1.33 H new ATOM 0 HE1 TRP A 32 -4.548 -21.959 -12.284 1.00 33.41 H new ATOM 0 HE3 TRP A 32 -9.863 -21.205 -12.624 1.00 44.05 H new ATOM 0 HZ2 TRP A 32 -5.711 -23.221 -14.513 1.00 31.14 H new ATOM 0 HZ3 TRP A 32 -9.933 -22.552 -14.684 1.00 72.41 H new ATOM 0 HH2 TRP A 32 -7.884 -23.551 -15.612 1.00 10.33 H new ATOM 211 N ALA A 33 -8.912 -17.448 -11.781 1.00 21.22 N ATOM 212 CA ALA A 33 -9.067 -16.660 -12.997 1.00 63.32 C ATOM 213 C ALA A 33 -8.307 -15.342 -12.898 1.00 25.11 C ATOM 214 O ALA A 33 -7.538 -14.989 -13.793 1.00 54.12 O ATOM 215 CB ALA A 33 -10.540 -16.402 -13.275 1.00 72.41 C ATOM 0 H ALA A 33 -9.789 -17.769 -11.372 1.00 21.22 H new ATOM 0 HA ALA A 33 -8.647 -17.230 -13.825 1.00 63.32 H new ATOM 0 HB1 ALA A 33 -10.640 -15.812 -14.186 1.00 72.41 H new ATOM 0 HB2 ALA A 33 -11.059 -17.353 -13.399 1.00 72.41 H new ATOM 0 HB3 ALA A 33 -10.978 -15.856 -12.439 1.00 72.41 H new ATOM 221 N ILE A 34 -8.526 -14.619 -11.805 1.00 50.21 N ATOM 222 CA ILE A 34 -7.861 -13.340 -11.590 1.00 1.22 C ATOM 223 C ILE A 34 -6.350 -13.518 -11.479 1.00 15.54 C ATOM 224 O ILE A 34 -5.583 -12.608 -11.793 1.00 74.11 O ATOM 225 CB ILE A 34 -8.379 -12.643 -10.318 1.00 55.43 C ATOM 226 CG1 ILE A 34 -9.888 -12.407 -10.418 1.00 71.45 C ATOM 227 CG2 ILE A 34 -7.646 -11.328 -10.099 1.00 14.32 C ATOM 228 CD1 ILE A 34 -10.559 -12.207 -9.077 1.00 63.25 C ATOM 0 H ILE A 34 -9.159 -14.897 -11.055 1.00 50.21 H new ATOM 0 HA ILE A 34 -8.089 -12.717 -12.455 1.00 1.22 H new ATOM 0 HB ILE A 34 -8.187 -13.291 -9.463 1.00 55.43 H new ATOM 0 HG12 ILE A 34 -10.070 -11.531 -11.040 1.00 71.45 H new ATOM 0 HG13 ILE A 34 -10.348 -13.257 -10.922 1.00 71.45 H new ATOM 0 HG21 ILE A 34 -8.023 -10.847 -9.196 1.00 14.32 H new ATOM 0 HG22 ILE A 34 -6.579 -11.520 -9.989 1.00 14.32 H new ATOM 0 HG23 ILE A 34 -7.810 -10.673 -10.955 1.00 14.32 H new ATOM 0 HD11 ILE A 34 -11.627 -12.045 -9.225 1.00 63.25 H new ATOM 0 HD12 ILE A 34 -10.408 -13.092 -8.459 1.00 63.25 H new ATOM 0 HD13 ILE A 34 -10.126 -11.339 -8.579 1.00 63.25 H new ATOM 240 N ALA A 35 -5.930 -14.696 -11.030 1.00 73.15 N ATOM 241 CA ALA A 35 -4.511 -14.995 -10.881 1.00 55.04 C ATOM 242 C ALA A 35 -3.832 -15.125 -12.240 1.00 50.55 C ATOM 243 O ALA A 35 -2.900 -14.383 -12.551 1.00 20.40 O ATOM 244 CB ALA A 35 -4.323 -16.269 -10.071 1.00 62.03 C ATOM 0 H ALA A 35 -6.552 -15.459 -10.763 1.00 73.15 H new ATOM 0 HA ALA A 35 -4.044 -14.166 -10.349 1.00 55.04 H new ATOM 0 HB1 ALA A 35 -3.259 -16.481 -9.967 1.00 62.03 H new ATOM 0 HB2 ALA A 35 -4.765 -16.141 -9.083 1.00 62.03 H new ATOM 0 HB3 ALA A 35 -4.810 -17.100 -10.581 1.00 62.03 H new ATOM 250 N GLN A 36 -4.305 -16.071 -13.045 1.00 43.44 N ATOM 251 CA GLN A 36 -3.741 -16.297 -14.371 1.00 23.22 C ATOM 252 C GLN A 36 -3.817 -15.032 -15.218 1.00 40.45 C ATOM 253 O GLN A 36 -3.037 -14.851 -16.154 1.00 21.33 O ATOM 254 CB GLN A 36 -4.476 -17.440 -15.073 1.00 21.45 C ATOM 255 CG GLN A 36 -4.547 -18.715 -14.248 1.00 23.34 C ATOM 256 CD GLN A 36 -5.315 -19.820 -14.946 1.00 31.15 C ATOM 257 OE1 GLN A 36 -4.726 -20.758 -15.484 1.00 4.42 O ATOM 258 NE2 GLN A 36 -6.639 -19.716 -14.940 1.00 2.40 N ATOM 0 H GLN A 36 -5.076 -16.693 -12.803 1.00 43.44 H new ATOM 0 HA GLN A 36 -2.692 -16.569 -14.250 1.00 23.22 H new ATOM 0 HB2 GLN A 36 -5.489 -17.116 -15.314 1.00 21.45 H new ATOM 0 HB3 GLN A 36 -3.977 -17.656 -16.018 1.00 21.45 H new ATOM 0 HG2 GLN A 36 -3.536 -19.061 -14.033 1.00 23.34 H new ATOM 0 HG3 GLN A 36 -5.020 -18.498 -13.290 1.00 23.34 H new ATOM 0 HE21 GLN A 36 -7.086 -18.922 -14.482 1.00 2.40 H new ATOM 0 HE22 GLN A 36 -7.209 -20.430 -15.393 1.00 2.40 H new ATOM 267 N ARG A 37 -4.762 -14.158 -14.885 1.00 61.45 N ATOM 268 CA ARG A 37 -4.941 -12.910 -15.617 1.00 61.33 C ATOM 269 C ARG A 37 -4.045 -11.813 -15.049 1.00 33.41 C ATOM 270 O ARG A 37 -3.595 -10.927 -15.775 1.00 72.34 O ATOM 271 CB ARG A 37 -6.404 -12.468 -15.563 1.00 13.21 C ATOM 272 CG ARG A 37 -6.757 -11.401 -16.587 1.00 24.30 C ATOM 273 CD ARG A 37 -8.063 -10.706 -16.240 1.00 15.43 C ATOM 274 NE ARG A 37 -8.339 -9.582 -17.131 1.00 10.10 N ATOM 275 CZ ARG A 37 -9.528 -8.999 -17.232 1.00 53.14 C ATOM 276 NH1 ARG A 37 -10.547 -9.431 -16.501 1.00 45.23 N ATOM 277 NH2 ARG A 37 -9.701 -7.981 -18.066 1.00 64.12 N ATOM 0 H ARG A 37 -5.415 -14.292 -14.113 1.00 61.45 H new ATOM 0 HA ARG A 37 -4.659 -13.083 -16.656 1.00 61.33 H new ATOM 0 HB2 ARG A 37 -7.043 -13.337 -15.721 1.00 13.21 H new ATOM 0 HB3 ARG A 37 -6.623 -12.088 -14.565 1.00 13.21 H new ATOM 0 HG2 ARG A 37 -5.955 -10.665 -16.638 1.00 24.30 H new ATOM 0 HG3 ARG A 37 -6.837 -11.855 -17.575 1.00 24.30 H new ATOM 0 HD2 ARG A 37 -8.882 -11.423 -16.297 1.00 15.43 H new ATOM 0 HD3 ARG A 37 -8.022 -10.351 -15.210 1.00 15.43 H new ATOM 0 HE ARG A 37 -7.577 -9.225 -17.707 1.00 10.10 H new ATOM 0 HH11 ARG A 37 -10.419 -10.213 -15.859 1.00 45.23 H new ATOM 0 HH12 ARG A 37 -11.459 -8.981 -16.581 1.00 45.23 H new ATOM 0 HH21 ARG A 37 -8.920 -7.646 -18.630 1.00 64.12 H new ATOM 0 HH22 ARG A 37 -10.615 -7.534 -18.143 1.00 64.12 H new ATOM 291 N ARG A 38 -3.792 -11.880 -13.746 1.00 43.30 N ATOM 292 CA ARG A 38 -2.952 -10.892 -13.080 1.00 4.40 C ATOM 293 C ARG A 38 -1.509 -11.379 -12.987 1.00 44.23 C ATOM 294 O ARG A 38 -0.741 -10.920 -12.142 1.00 60.42 O ATOM 295 CB ARG A 38 -3.491 -10.593 -11.680 1.00 52.20 C ATOM 296 CG ARG A 38 -4.798 -9.817 -11.684 1.00 33.01 C ATOM 297 CD ARG A 38 -4.592 -8.380 -12.138 1.00 31.44 C ATOM 298 NE ARG A 38 -3.740 -7.633 -11.217 1.00 11.51 N ATOM 299 CZ ARG A 38 -3.260 -6.422 -11.479 1.00 12.13 C ATOM 300 NH1 ARG A 38 -3.548 -5.825 -12.627 1.00 65.34 N ATOM 301 NH2 ARG A 38 -2.491 -5.805 -10.590 1.00 74.22 N ATOM 0 H ARG A 38 -4.156 -12.608 -13.131 1.00 43.30 H new ATOM 0 HA ARG A 38 -2.972 -9.977 -13.673 1.00 4.40 H new ATOM 0 HB2 ARG A 38 -3.638 -11.533 -11.148 1.00 52.20 H new ATOM 0 HB3 ARG A 38 -2.743 -10.026 -11.125 1.00 52.20 H new ATOM 0 HG2 ARG A 38 -5.512 -10.309 -12.344 1.00 33.01 H new ATOM 0 HG3 ARG A 38 -5.230 -9.825 -10.683 1.00 33.01 H new ATOM 0 HD2 ARG A 38 -4.144 -8.374 -13.132 1.00 31.44 H new ATOM 0 HD3 ARG A 38 -5.559 -7.884 -12.221 1.00 31.44 H new ATOM 0 HE ARG A 38 -3.500 -8.064 -10.324 1.00 11.51 H new ATOM 0 HH11 ARG A 38 -4.140 -6.295 -13.312 1.00 65.34 H new ATOM 0 HH12 ARG A 38 -3.178 -4.895 -12.825 1.00 65.34 H new ATOM 0 HH21 ARG A 38 -2.268 -6.261 -9.705 1.00 74.22 H new ATOM 0 HH22 ARG A 38 -2.123 -4.875 -10.792 1.00 74.22 H new ATOM 315 N GLY A 39 -1.147 -12.312 -13.863 1.00 2.13 N ATOM 316 CA GLY A 39 0.202 -12.846 -13.862 1.00 65.32 C ATOM 317 C GLY A 39 0.634 -13.331 -12.492 1.00 53.22 C ATOM 318 O GLY A 39 1.822 -13.328 -12.169 1.00 62.14 O ATOM 0 H GLY A 39 -1.764 -12.707 -14.573 1.00 2.13 H new ATOM 0 HA2 GLY A 39 0.263 -13.671 -14.572 1.00 65.32 H new ATOM 0 HA3 GLY A 39 0.894 -12.077 -14.206 1.00 65.32 H new ATOM 322 N THR A 40 -0.334 -13.747 -11.682 1.00 33.24 N ATOM 323 CA THR A 40 -0.049 -14.234 -10.338 1.00 13.12 C ATOM 324 C THR A 40 -0.760 -15.555 -10.069 1.00 71.44 C ATOM 325 O THR A 40 -1.551 -16.025 -10.888 1.00 52.02 O ATOM 326 CB THR A 40 -0.472 -13.210 -9.268 1.00 14.22 C ATOM 327 OG1 THR A 40 0.015 -13.614 -7.983 1.00 55.23 O ATOM 328 CG2 THR A 40 -1.987 -13.071 -9.221 1.00 4.41 C ATOM 0 H THR A 40 -1.323 -13.756 -11.933 1.00 33.24 H new ATOM 0 HA THR A 40 1.029 -14.386 -10.279 1.00 13.12 H new ATOM 0 HB THR A 40 -0.042 -12.244 -9.532 1.00 14.22 H new ATOM 0 HG1 THR A 40 -0.257 -12.957 -7.309 1.00 55.23 H new ATOM 0 HG21 THR A 40 -2.262 -12.343 -8.458 1.00 4.41 H new ATOM 0 HG22 THR A 40 -2.352 -12.735 -10.192 1.00 4.41 H new ATOM 0 HG23 THR A 40 -2.434 -14.036 -8.979 1.00 4.41 H new ATOM 336 N THR A 41 -0.474 -16.152 -8.916 1.00 74.43 N ATOM 337 CA THR A 41 -1.086 -17.421 -8.540 1.00 12.50 C ATOM 338 C THR A 41 -1.994 -17.255 -7.327 1.00 2.55 C ATOM 339 O THR A 41 -1.835 -16.318 -6.543 1.00 51.14 O ATOM 340 CB THR A 41 -0.020 -18.488 -8.227 1.00 53.34 C ATOM 341 OG1 THR A 41 1.056 -17.903 -7.485 1.00 53.35 O ATOM 342 CG2 THR A 41 0.518 -19.106 -9.509 1.00 20.43 C ATOM 0 H THR A 41 0.177 -15.777 -8.226 1.00 74.43 H new ATOM 0 HA THR A 41 -1.680 -17.751 -9.393 1.00 12.50 H new ATOM 0 HB THR A 41 -0.486 -19.273 -7.631 1.00 53.34 H new ATOM 0 HG1 THR A 41 1.728 -18.588 -7.289 1.00 53.35 H new ATOM 0 HG21 THR A 41 1.269 -19.857 -9.264 1.00 20.43 H new ATOM 0 HG22 THR A 41 -0.299 -19.576 -10.057 1.00 20.43 H new ATOM 0 HG23 THR A 41 0.969 -18.329 -10.126 1.00 20.43 H new ATOM 350 N VAL A 42 -2.946 -18.170 -7.176 1.00 2.14 N ATOM 351 CA VAL A 42 -3.878 -18.126 -6.056 1.00 12.24 C ATOM 352 C VAL A 42 -3.138 -18.006 -4.728 1.00 64.14 C ATOM 353 O VAL A 42 -3.515 -17.214 -3.865 1.00 5.04 O ATOM 354 CB VAL A 42 -4.773 -19.379 -6.020 1.00 50.14 C ATOM 355 CG1 VAL A 42 -5.744 -19.309 -4.852 1.00 32.21 C ATOM 356 CG2 VAL A 42 -5.520 -19.537 -7.336 1.00 42.23 C ATOM 0 H VAL A 42 -3.092 -18.951 -7.816 1.00 2.14 H new ATOM 0 HA VAL A 42 -4.504 -17.245 -6.201 1.00 12.24 H new ATOM 0 HB VAL A 42 -4.138 -20.254 -5.881 1.00 50.14 H new ATOM 0 HG11 VAL A 42 -6.368 -20.203 -4.843 1.00 32.21 H new ATOM 0 HG12 VAL A 42 -5.186 -19.247 -3.918 1.00 32.21 H new ATOM 0 HG13 VAL A 42 -6.376 -18.427 -4.956 1.00 32.21 H new ATOM 0 HG21 VAL A 42 -6.148 -20.427 -7.294 1.00 42.23 H new ATOM 0 HG22 VAL A 42 -6.145 -18.660 -7.507 1.00 42.23 H new ATOM 0 HG23 VAL A 42 -4.804 -19.637 -8.151 1.00 42.23 H new ATOM 366 N ASP A 43 -2.082 -18.797 -4.573 1.00 61.41 N ATOM 367 CA ASP A 43 -1.286 -18.780 -3.351 1.00 52.51 C ATOM 368 C ASP A 43 -0.854 -17.358 -3.005 1.00 23.10 C ATOM 369 O ASP A 43 -1.080 -16.883 -1.892 1.00 55.43 O ATOM 370 CB ASP A 43 -0.057 -19.677 -3.504 1.00 51.23 C ATOM 371 CG ASP A 43 0.822 -19.671 -2.269 1.00 52.31 C ATOM 372 OD1 ASP A 43 0.275 -19.778 -1.151 1.00 64.31 O ATOM 373 OD2 ASP A 43 2.056 -19.559 -2.420 1.00 62.33 O ATOM 0 H ASP A 43 -1.757 -19.458 -5.278 1.00 61.41 H new ATOM 0 HA ASP A 43 -1.904 -19.161 -2.538 1.00 52.51 H new ATOM 0 HB2 ASP A 43 -0.379 -20.697 -3.712 1.00 51.23 H new ATOM 0 HB3 ASP A 43 0.526 -19.346 -4.363 1.00 51.23 H new ATOM 378 N VAL A 44 -0.228 -16.685 -3.966 1.00 15.35 N ATOM 379 CA VAL A 44 0.236 -15.318 -3.763 1.00 1.43 C ATOM 380 C VAL A 44 -0.923 -14.388 -3.420 1.00 71.43 C ATOM 381 O VAL A 44 -0.889 -13.683 -2.411 1.00 72.43 O ATOM 382 CB VAL A 44 0.959 -14.780 -5.012 1.00 3.55 C ATOM 383 CG1 VAL A 44 1.425 -13.349 -4.784 1.00 72.35 C ATOM 384 CG2 VAL A 44 2.131 -15.679 -5.377 1.00 52.50 C ATOM 0 H VAL A 44 -0.031 -17.064 -4.892 1.00 15.35 H new ATOM 0 HA VAL A 44 0.937 -15.343 -2.928 1.00 1.43 H new ATOM 0 HB VAL A 44 0.257 -14.780 -5.846 1.00 3.55 H new ATOM 0 HG11 VAL A 44 1.934 -12.985 -5.677 1.00 72.35 H new ATOM 0 HG12 VAL A 44 0.564 -12.715 -4.573 1.00 72.35 H new ATOM 0 HG13 VAL A 44 2.112 -13.320 -3.938 1.00 72.35 H new ATOM 0 HG21 VAL A 44 2.631 -15.284 -6.262 1.00 52.50 H new ATOM 0 HG22 VAL A 44 2.836 -15.713 -4.547 1.00 52.50 H new ATOM 0 HG23 VAL A 44 1.767 -16.685 -5.585 1.00 52.50 H new ATOM 394 N ILE A 45 -1.948 -14.393 -4.266 1.00 64.22 N ATOM 395 CA ILE A 45 -3.118 -13.552 -4.052 1.00 54.31 C ATOM 396 C ILE A 45 -3.680 -13.738 -2.646 1.00 45.14 C ATOM 397 O ILE A 45 -3.812 -12.777 -1.889 1.00 24.33 O ATOM 398 CB ILE A 45 -4.225 -13.855 -5.079 1.00 33.20 C ATOM 399 CG1 ILE A 45 -3.704 -13.642 -6.502 1.00 0.35 C ATOM 400 CG2 ILE A 45 -5.443 -12.982 -4.819 1.00 13.54 C ATOM 401 CD1 ILE A 45 -4.678 -14.077 -7.574 1.00 13.42 C ATOM 0 H ILE A 45 -1.991 -14.970 -5.106 1.00 64.22 H new ATOM 0 HA ILE A 45 -2.791 -12.520 -4.176 1.00 54.31 H new ATOM 0 HB ILE A 45 -4.521 -14.899 -4.973 1.00 33.20 H new ATOM 0 HG12 ILE A 45 -3.471 -12.586 -6.641 1.00 0.35 H new ATOM 0 HG13 ILE A 45 -2.771 -14.193 -6.625 1.00 0.35 H new ATOM 0 HG21 ILE A 45 -6.216 -13.208 -5.553 1.00 13.54 H new ATOM 0 HG22 ILE A 45 -5.825 -13.179 -3.817 1.00 13.54 H new ATOM 0 HG23 ILE A 45 -5.162 -11.932 -4.900 1.00 13.54 H new ATOM 0 HD11 ILE A 45 -4.242 -13.897 -8.557 1.00 13.42 H new ATOM 0 HD12 ILE A 45 -4.892 -15.140 -7.461 1.00 13.42 H new ATOM 0 HD13 ILE A 45 -5.603 -13.508 -7.478 1.00 13.42 H new ATOM 413 N GLN A 46 -4.006 -14.980 -2.305 1.00 71.34 N ATOM 414 CA GLN A 46 -4.552 -15.292 -0.990 1.00 21.32 C ATOM 415 C GLN A 46 -3.583 -14.881 0.113 1.00 4.34 C ATOM 416 O GLN A 46 -3.988 -14.327 1.135 1.00 54.31 O ATOM 417 CB GLN A 46 -4.859 -16.787 -0.883 1.00 73.03 C ATOM 418 CG GLN A 46 -5.910 -17.119 0.164 1.00 2.12 C ATOM 419 CD GLN A 46 -5.340 -17.891 1.338 1.00 1.41 C ATOM 420 OE1 GLN A 46 -5.483 -19.111 1.422 1.00 0.31 O ATOM 421 NE2 GLN A 46 -4.689 -17.182 2.253 1.00 42.31 N ATOM 0 H GLN A 46 -3.902 -15.786 -2.921 1.00 71.34 H new ATOM 0 HA GLN A 46 -5.477 -14.728 -0.866 1.00 21.32 H new ATOM 0 HB2 GLN A 46 -5.197 -17.150 -1.853 1.00 73.03 H new ATOM 0 HB3 GLN A 46 -3.940 -17.322 -0.645 1.00 73.03 H new ATOM 0 HG2 GLN A 46 -6.361 -16.195 0.526 1.00 2.12 H new ATOM 0 HG3 GLN A 46 -6.706 -17.703 -0.298 1.00 2.12 H new ATOM 0 HE21 GLN A 46 -4.594 -16.172 2.143 1.00 42.31 H new ATOM 0 HE22 GLN A 46 -4.284 -17.647 3.065 1.00 42.31 H new ATOM 430 N SER A 47 -2.300 -15.156 -0.100 1.00 3.51 N ATOM 431 CA SER A 47 -1.273 -14.817 0.878 1.00 24.55 C ATOM 432 C SER A 47 -1.222 -13.311 1.114 1.00 1.04 C ATOM 433 O SER A 47 -0.898 -12.853 2.211 1.00 13.10 O ATOM 434 CB SER A 47 0.094 -15.318 0.408 1.00 44.33 C ATOM 435 OG SER A 47 1.142 -14.700 1.136 1.00 72.24 O ATOM 0 H SER A 47 -1.947 -15.613 -0.941 1.00 3.51 H new ATOM 0 HA SER A 47 -1.527 -15.305 1.819 1.00 24.55 H new ATOM 0 HB2 SER A 47 0.150 -16.400 0.531 1.00 44.33 H new ATOM 0 HB3 SER A 47 0.215 -15.111 -0.655 1.00 44.33 H new ATOM 0 HG SER A 47 2.005 -15.038 0.818 1.00 72.24 H new ATOM 441 N LEU A 48 -1.544 -12.545 0.078 1.00 62.23 N ATOM 442 CA LEU A 48 -1.536 -11.089 0.170 1.00 24.41 C ATOM 443 C LEU A 48 -2.915 -10.560 0.549 1.00 71.01 C ATOM 444 O LEU A 48 -3.197 -9.372 0.401 1.00 42.32 O ATOM 445 CB LEU A 48 -1.089 -10.477 -1.158 1.00 41.24 C ATOM 446 CG LEU A 48 0.409 -10.547 -1.460 1.00 75.11 C ATOM 447 CD1 LEU A 48 0.694 -10.039 -2.865 1.00 25.32 C ATOM 448 CD2 LEU A 48 1.198 -9.750 -0.432 1.00 13.11 C ATOM 0 H LEU A 48 -1.814 -12.908 -0.836 1.00 62.23 H new ATOM 0 HA LEU A 48 -0.831 -10.803 0.950 1.00 24.41 H new ATOM 0 HB2 LEU A 48 -1.625 -10.977 -1.964 1.00 41.24 H new ATOM 0 HB3 LEU A 48 -1.394 -9.431 -1.174 1.00 41.24 H new ATOM 0 HG LEU A 48 0.724 -11.589 -1.402 1.00 75.11 H new ATOM 0 HD11 LEU A 48 1.764 -10.096 -3.062 1.00 25.32 H new ATOM 0 HD12 LEU A 48 0.158 -10.652 -3.589 1.00 25.32 H new ATOM 0 HD13 LEU A 48 0.364 -9.004 -2.952 1.00 25.32 H new ATOM 0 HD21 LEU A 48 2.262 -9.811 -0.663 1.00 13.11 H new ATOM 0 HD22 LEU A 48 0.880 -8.708 -0.458 1.00 13.11 H new ATOM 0 HD23 LEU A 48 1.018 -10.160 0.562 1.00 13.11 H new ATOM 460 N ASN A 49 -3.771 -11.451 1.040 1.00 4.43 N ATOM 461 CA ASN A 49 -5.121 -11.073 1.442 1.00 4.33 C ATOM 462 C ASN A 49 -5.597 -11.924 2.615 1.00 14.02 C ATOM 463 O ASN A 49 -6.433 -12.816 2.468 1.00 51.02 O ATOM 464 CB ASN A 49 -6.086 -11.221 0.265 1.00 50.44 C ATOM 465 CG ASN A 49 -5.909 -10.125 -0.769 1.00 14.11 C ATOM 466 OD1 ASN A 49 -6.676 -9.162 -0.806 1.00 45.00 O ATOM 467 ND2 ASN A 49 -4.896 -10.268 -1.615 1.00 1.30 N ATOM 0 H ASN A 49 -3.554 -12.439 1.169 1.00 4.43 H new ATOM 0 HA ASN A 49 -5.101 -10.030 1.757 1.00 4.33 H new ATOM 0 HB2 ASN A 49 -5.932 -12.191 -0.208 1.00 50.44 H new ATOM 0 HB3 ASN A 49 -7.111 -11.206 0.635 1.00 50.44 H new ATOM 0 HD21 ASN A 49 -4.728 -9.563 -2.333 1.00 1.30 H new ATOM 0 HD22 ASN A 49 -4.286 -11.083 -1.547 1.00 1.30 H new ATOM 474 N PRO A 50 -5.055 -11.643 3.809 1.00 22.12 N ATOM 475 CA PRO A 50 -5.410 -12.371 5.031 1.00 14.42 C ATOM 476 C PRO A 50 -6.831 -12.065 5.495 1.00 25.41 C ATOM 477 O PRO A 50 -7.454 -12.869 6.188 1.00 42.42 O ATOM 478 CB PRO A 50 -4.392 -11.863 6.055 1.00 15.44 C ATOM 479 CG PRO A 50 -3.996 -10.515 5.559 1.00 20.11 C ATOM 480 CD PRO A 50 -4.053 -10.593 4.058 1.00 23.25 C ATOM 0 HA PRO A 50 -5.385 -13.451 4.885 1.00 14.42 H new ATOM 0 HB2 PRO A 50 -4.829 -11.805 7.052 1.00 15.44 H new ATOM 0 HB3 PRO A 50 -3.532 -12.529 6.122 1.00 15.44 H new ATOM 0 HG2 PRO A 50 -4.671 -9.747 5.936 1.00 20.11 H new ATOM 0 HG3 PRO A 50 -2.994 -10.253 5.898 1.00 20.11 H new ATOM 0 HD2 PRO A 50 -4.350 -9.641 3.617 1.00 23.25 H new ATOM 0 HD3 PRO A 50 -3.084 -10.853 3.632 1.00 23.25 H new ATOM 488 N GLY A 51 -7.337 -10.898 5.108 1.00 60.52 N ATOM 489 CA GLY A 51 -8.681 -10.508 5.493 1.00 25.43 C ATOM 490 C GLY A 51 -9.727 -11.507 5.040 1.00 22.33 C ATOM 491 O GLY A 51 -10.744 -11.698 5.707 1.00 23.05 O ATOM 0 H GLY A 51 -6.840 -10.216 4.535 1.00 60.52 H new ATOM 0 HA2 GLY A 51 -8.729 -10.403 6.577 1.00 25.43 H new ATOM 0 HA3 GLY A 51 -8.908 -9.531 5.067 1.00 25.43 H new ATOM 495 N VAL A 52 -9.479 -12.146 3.901 1.00 22.12 N ATOM 496 CA VAL A 52 -10.408 -13.130 3.359 1.00 63.41 C ATOM 497 C VAL A 52 -9.725 -14.479 3.159 1.00 1.15 C ATOM 498 O VAL A 52 -8.531 -14.545 2.868 1.00 24.24 O ATOM 499 CB VAL A 52 -10.999 -12.663 2.016 1.00 75.42 C ATOM 500 CG1 VAL A 52 -9.922 -12.621 0.943 1.00 22.11 C ATOM 501 CG2 VAL A 52 -12.146 -13.570 1.595 1.00 15.14 C ATOM 0 H VAL A 52 -8.643 -12.000 3.336 1.00 22.12 H new ATOM 0 HA VAL A 52 -11.214 -13.238 4.085 1.00 63.41 H new ATOM 0 HB VAL A 52 -11.391 -11.654 2.143 1.00 75.42 H new ATOM 0 HG11 VAL A 52 -10.359 -12.289 0.001 1.00 22.11 H new ATOM 0 HG12 VAL A 52 -9.136 -11.928 1.243 1.00 22.11 H new ATOM 0 HG13 VAL A 52 -9.497 -13.617 0.814 1.00 22.11 H new ATOM 0 HG21 VAL A 52 -12.552 -13.226 0.644 1.00 15.14 H new ATOM 0 HG22 VAL A 52 -11.781 -14.591 1.485 1.00 15.14 H new ATOM 0 HG23 VAL A 52 -12.928 -13.544 2.354 1.00 15.14 H new ATOM 511 N VAL A 53 -10.491 -15.553 3.318 1.00 74.34 N ATOM 512 CA VAL A 53 -9.961 -16.902 3.153 1.00 12.44 C ATOM 513 C VAL A 53 -10.586 -17.595 1.948 1.00 13.20 C ATOM 514 O VAL A 53 -11.687 -17.259 1.509 1.00 23.53 O ATOM 515 CB VAL A 53 -10.207 -17.758 4.409 1.00 34.44 C ATOM 516 CG1 VAL A 53 -9.217 -17.396 5.506 1.00 55.32 C ATOM 517 CG2 VAL A 53 -11.639 -17.591 4.896 1.00 71.13 C ATOM 0 H VAL A 53 -11.481 -15.516 3.561 1.00 74.34 H new ATOM 0 HA VAL A 53 -8.887 -16.803 2.994 1.00 12.44 H new ATOM 0 HB VAL A 53 -10.056 -18.805 4.148 1.00 34.44 H new ATOM 0 HG11 VAL A 53 -9.407 -18.012 6.385 1.00 55.32 H new ATOM 0 HG12 VAL A 53 -8.201 -17.572 5.152 1.00 55.32 H new ATOM 0 HG13 VAL A 53 -9.332 -16.344 5.768 1.00 55.32 H new ATOM 0 HG21 VAL A 53 -11.795 -18.203 5.784 1.00 71.13 H new ATOM 0 HG22 VAL A 53 -11.821 -16.544 5.140 1.00 71.13 H new ATOM 0 HG23 VAL A 53 -12.329 -17.906 4.113 1.00 71.13 H new ATOM 527 N PRO A 54 -9.870 -18.586 1.398 1.00 24.43 N ATOM 528 CA PRO A 54 -10.335 -19.349 0.236 1.00 22.21 C ATOM 529 C PRO A 54 -11.514 -20.256 0.572 1.00 0.20 C ATOM 530 O PRO A 54 -12.380 -20.503 -0.268 1.00 14.43 O ATOM 531 CB PRO A 54 -9.112 -20.184 -0.153 1.00 32.03 C ATOM 532 CG PRO A 54 -8.328 -20.316 1.107 1.00 63.42 C ATOM 533 CD PRO A 54 -8.550 -19.040 1.869 1.00 10.52 C ATOM 0 HA PRO A 54 -10.695 -18.698 -0.561 1.00 22.21 H new ATOM 0 HB2 PRO A 54 -9.406 -21.159 -0.541 1.00 32.03 H new ATOM 0 HB3 PRO A 54 -8.529 -19.693 -0.933 1.00 32.03 H new ATOM 0 HG2 PRO A 54 -8.661 -21.178 1.685 1.00 63.42 H new ATOM 0 HG3 PRO A 54 -7.269 -20.464 0.894 1.00 63.42 H new ATOM 0 HD2 PRO A 54 -8.544 -19.209 2.946 1.00 10.52 H new ATOM 0 HD3 PRO A 54 -7.773 -18.305 1.657 1.00 10.52 H new ATOM 541 N THR A 55 -11.542 -20.750 1.806 1.00 51.00 N ATOM 542 CA THR A 55 -12.615 -21.630 2.253 1.00 45.13 C ATOM 543 C THR A 55 -13.979 -20.982 2.047 1.00 1.22 C ATOM 544 O THR A 55 -14.924 -21.631 1.598 1.00 44.01 O ATOM 545 CB THR A 55 -12.454 -22.002 3.739 1.00 50.51 C ATOM 546 OG1 THR A 55 -11.069 -22.184 4.051 1.00 5.24 O ATOM 547 CG2 THR A 55 -13.224 -23.272 4.065 1.00 31.21 C ATOM 0 H THR A 55 -10.834 -20.556 2.514 1.00 51.00 H new ATOM 0 HA THR A 55 -12.552 -22.536 1.651 1.00 45.13 H new ATOM 0 HB THR A 55 -12.857 -21.187 4.341 1.00 50.51 H new ATOM 0 HG1 THR A 55 -10.975 -22.419 4.998 1.00 5.24 H new ATOM 0 HG21 THR A 55 -13.095 -23.515 5.120 1.00 31.21 H new ATOM 0 HG22 THR A 55 -14.283 -23.120 3.854 1.00 31.21 H new ATOM 0 HG23 THR A 55 -12.847 -24.093 3.455 1.00 31.21 H new ATOM 555 N ARG A 56 -14.075 -19.698 2.378 1.00 31.31 N ATOM 556 CA ARG A 56 -15.325 -18.963 2.230 1.00 51.30 C ATOM 557 C ARG A 56 -15.093 -17.634 1.516 1.00 22.22 C ATOM 558 O ARG A 56 -14.764 -16.628 2.146 1.00 42.10 O ATOM 559 CB ARG A 56 -15.961 -18.714 3.599 1.00 4.01 C ATOM 560 CG ARG A 56 -14.975 -18.228 4.649 1.00 24.41 C ATOM 561 CD ARG A 56 -15.626 -18.123 6.019 1.00 74.11 C ATOM 562 NE ARG A 56 -14.647 -17.878 7.074 1.00 63.31 N ATOM 563 CZ ARG A 56 -14.957 -17.372 8.262 1.00 32.32 C ATOM 564 NH1 ARG A 56 -16.214 -17.060 8.545 1.00 11.53 N ATOM 565 NH2 ARG A 56 -14.009 -17.179 9.170 1.00 14.34 N ATOM 0 H ARG A 56 -13.302 -19.146 2.750 1.00 31.31 H new ATOM 0 HA ARG A 56 -16.003 -19.567 1.627 1.00 51.30 H new ATOM 0 HB2 ARG A 56 -16.757 -17.977 3.492 1.00 4.01 H new ATOM 0 HB3 ARG A 56 -16.425 -19.636 3.948 1.00 4.01 H new ATOM 0 HG2 ARG A 56 -14.128 -18.913 4.699 1.00 24.41 H new ATOM 0 HG3 ARG A 56 -14.581 -17.255 4.357 1.00 24.41 H new ATOM 0 HD2 ARG A 56 -16.359 -17.316 6.011 1.00 74.11 H new ATOM 0 HD3 ARG A 56 -16.168 -19.044 6.234 1.00 74.11 H new ATOM 0 HE ARG A 56 -13.671 -18.108 6.888 1.00 63.31 H new ATOM 0 HH11 ARG A 56 -16.945 -17.209 7.850 1.00 11.53 H new ATOM 0 HH12 ARG A 56 -16.450 -16.671 9.458 1.00 11.53 H new ATOM 0 HH21 ARG A 56 -13.041 -17.419 8.956 1.00 14.34 H new ATOM 0 HH22 ARG A 56 -14.248 -16.790 10.082 1.00 14.34 H new ATOM 579 N LEU A 57 -15.265 -17.638 0.199 1.00 34.21 N ATOM 580 CA LEU A 57 -15.074 -16.434 -0.601 1.00 53.43 C ATOM 581 C LEU A 57 -16.372 -15.639 -0.707 1.00 42.41 C ATOM 582 O LEU A 57 -17.377 -15.988 -0.089 1.00 23.51 O ATOM 583 CB LEU A 57 -14.572 -16.800 -1.999 1.00 32.52 C ATOM 584 CG LEU A 57 -15.479 -17.719 -2.818 1.00 72.31 C ATOM 585 CD1 LEU A 57 -16.513 -16.906 -3.582 1.00 64.31 C ATOM 586 CD2 LEU A 57 -14.654 -18.569 -3.773 1.00 72.44 C ATOM 0 H LEU A 57 -15.536 -18.462 -0.338 1.00 34.21 H new ATOM 0 HA LEU A 57 -14.328 -15.813 -0.105 1.00 53.43 H new ATOM 0 HB2 LEU A 57 -14.419 -15.879 -2.561 1.00 32.52 H new ATOM 0 HB3 LEU A 57 -13.598 -17.279 -1.900 1.00 32.52 H new ATOM 0 HG LEU A 57 -16.004 -18.384 -2.133 1.00 72.31 H new ATOM 0 HD11 LEU A 57 -17.149 -17.577 -4.159 1.00 64.31 H new ATOM 0 HD12 LEU A 57 -17.125 -16.342 -2.878 1.00 64.31 H new ATOM 0 HD13 LEU A 57 -16.007 -16.216 -4.257 1.00 64.31 H new ATOM 0 HD21 LEU A 57 -15.316 -19.217 -4.348 1.00 72.44 H new ATOM 0 HD22 LEU A 57 -14.101 -17.920 -4.453 1.00 72.44 H new ATOM 0 HD23 LEU A 57 -13.953 -19.180 -3.204 1.00 72.44 H new ATOM 598 N GLN A 58 -16.342 -14.569 -1.496 1.00 21.31 N ATOM 599 CA GLN A 58 -17.516 -13.726 -1.684 1.00 35.04 C ATOM 600 C GLN A 58 -17.359 -12.840 -2.915 1.00 14.00 C ATOM 601 O GLN A 58 -16.253 -12.655 -3.422 1.00 51.14 O ATOM 602 CB GLN A 58 -17.752 -12.861 -0.445 1.00 13.54 C ATOM 603 CG GLN A 58 -16.544 -12.030 -0.044 1.00 1.12 C ATOM 604 CD GLN A 58 -16.764 -11.265 1.246 1.00 4.24 C ATOM 605 OE1 GLN A 58 -16.382 -11.720 2.325 1.00 65.43 O ATOM 606 NE2 GLN A 58 -17.382 -10.094 1.143 1.00 71.32 N ATOM 0 H GLN A 58 -15.518 -14.266 -2.015 1.00 21.31 H new ATOM 0 HA GLN A 58 -18.378 -14.376 -1.835 1.00 35.04 H new ATOM 0 HB2 GLN A 58 -18.595 -12.195 -0.632 1.00 13.54 H new ATOM 0 HB3 GLN A 58 -18.033 -13.504 0.389 1.00 13.54 H new ATOM 0 HG2 GLN A 58 -15.679 -12.684 0.069 1.00 1.12 H new ATOM 0 HG3 GLN A 58 -16.310 -11.327 -0.843 1.00 1.12 H new ATOM 0 HE21 GLN A 58 -17.682 -9.754 0.229 1.00 71.32 H new ATOM 0 HE22 GLN A 58 -17.557 -9.534 1.978 1.00 71.32 H new ATOM 615 N VAL A 59 -18.474 -12.294 -3.392 1.00 21.45 N ATOM 616 CA VAL A 59 -18.460 -11.427 -4.563 1.00 50.13 C ATOM 617 C VAL A 59 -18.568 -9.960 -4.162 1.00 43.13 C ATOM 618 O VAL A 59 -19.348 -9.602 -3.281 1.00 61.00 O ATOM 619 CB VAL A 59 -19.610 -11.770 -5.529 1.00 10.51 C ATOM 620 CG1 VAL A 59 -19.551 -13.235 -5.931 1.00 61.22 C ATOM 621 CG2 VAL A 59 -20.953 -11.435 -4.897 1.00 60.24 C ATOM 0 H VAL A 59 -19.398 -12.437 -2.985 1.00 21.45 H new ATOM 0 HA VAL A 59 -17.509 -11.593 -5.069 1.00 50.13 H new ATOM 0 HB VAL A 59 -19.497 -11.167 -6.430 1.00 10.51 H new ATOM 0 HG11 VAL A 59 -20.371 -13.458 -6.613 1.00 61.22 H new ATOM 0 HG12 VAL A 59 -18.601 -13.439 -6.426 1.00 61.22 H new ATOM 0 HG13 VAL A 59 -19.638 -13.860 -5.042 1.00 61.22 H new ATOM 0 HG21 VAL A 59 -21.755 -11.683 -5.593 1.00 60.24 H new ATOM 0 HG22 VAL A 59 -21.077 -12.011 -3.980 1.00 60.24 H new ATOM 0 HG23 VAL A 59 -20.991 -10.371 -4.665 1.00 60.24 H new ATOM 631 N GLY A 60 -17.778 -9.114 -4.817 1.00 12.52 N ATOM 632 CA GLY A 60 -17.800 -7.694 -4.515 1.00 32.20 C ATOM 633 C GLY A 60 -16.797 -7.314 -3.444 1.00 41.43 C ATOM 634 O GLY A 60 -17.108 -6.537 -2.542 1.00 34.34 O ATOM 0 H GLY A 60 -17.124 -9.386 -5.551 1.00 12.52 H new ATOM 0 HA2 GLY A 60 -17.589 -7.129 -5.423 1.00 32.20 H new ATOM 0 HA3 GLY A 60 -18.801 -7.410 -4.189 1.00 32.20 H new ATOM 638 N GLN A 61 -15.591 -7.862 -3.544 1.00 64.50 N ATOM 639 CA GLN A 61 -14.540 -7.577 -2.574 1.00 64.24 C ATOM 640 C GLN A 61 -13.232 -7.226 -3.276 1.00 50.14 C ATOM 641 O GLN A 61 -12.846 -7.870 -4.252 1.00 33.52 O ATOM 642 CB GLN A 61 -14.329 -8.778 -1.650 1.00 55.13 C ATOM 643 CG GLN A 61 -13.751 -8.408 -0.294 1.00 64.12 C ATOM 644 CD GLN A 61 -13.877 -9.528 0.720 1.00 74.04 C ATOM 645 OE1 GLN A 61 -14.403 -9.332 1.816 1.00 75.35 O ATOM 646 NE2 GLN A 61 -13.395 -10.711 0.358 1.00 23.25 N ATOM 0 H GLN A 61 -15.317 -8.506 -4.286 1.00 64.50 H new ATOM 0 HA GLN A 61 -14.854 -6.720 -1.978 1.00 64.24 H new ATOM 0 HB2 GLN A 61 -15.283 -9.285 -1.503 1.00 55.13 H new ATOM 0 HB3 GLN A 61 -13.662 -9.489 -2.138 1.00 55.13 H new ATOM 0 HG2 GLN A 61 -12.700 -8.146 -0.411 1.00 64.12 H new ATOM 0 HG3 GLN A 61 -14.260 -7.522 0.084 1.00 64.12 H new ATOM 0 HE21 GLN A 61 -12.967 -10.828 -0.561 1.00 23.25 H new ATOM 0 HE22 GLN A 61 -13.453 -11.503 0.998 1.00 23.25 H new ATOM 655 N VAL A 62 -12.554 -6.199 -2.774 1.00 43.01 N ATOM 656 CA VAL A 62 -11.289 -5.762 -3.353 1.00 24.14 C ATOM 657 C VAL A 62 -10.107 -6.435 -2.663 1.00 14.15 C ATOM 658 O VAL A 62 -9.995 -6.409 -1.437 1.00 21.14 O ATOM 659 CB VAL A 62 -11.124 -4.234 -3.254 1.00 14.23 C ATOM 660 CG1 VAL A 62 -9.823 -3.793 -3.907 1.00 33.12 C ATOM 661 CG2 VAL A 62 -12.314 -3.528 -3.887 1.00 71.51 C ATOM 0 H VAL A 62 -12.859 -5.654 -1.968 1.00 43.01 H new ATOM 0 HA VAL A 62 -11.306 -6.051 -4.404 1.00 24.14 H new ATOM 0 HB VAL A 62 -11.085 -3.958 -2.200 1.00 14.23 H new ATOM 0 HG11 VAL A 62 -9.724 -2.710 -3.827 1.00 33.12 H new ATOM 0 HG12 VAL A 62 -8.983 -4.272 -3.404 1.00 33.12 H new ATOM 0 HG13 VAL A 62 -9.828 -4.080 -4.959 1.00 33.12 H new ATOM 0 HG21 VAL A 62 -12.181 -2.449 -3.808 1.00 71.51 H new ATOM 0 HG22 VAL A 62 -12.387 -3.809 -4.938 1.00 71.51 H new ATOM 0 HG23 VAL A 62 -13.228 -3.820 -3.369 1.00 71.51 H new ATOM 671 N ILE A 63 -9.229 -7.036 -3.458 1.00 2.13 N ATOM 672 CA ILE A 63 -8.055 -7.714 -2.923 1.00 64.32 C ATOM 673 C ILE A 63 -6.773 -6.993 -3.324 1.00 44.52 C ATOM 674 O ILE A 63 -6.763 -6.199 -4.264 1.00 72.03 O ATOM 675 CB ILE A 63 -7.980 -9.175 -3.405 1.00 73.13 C ATOM 676 CG1 ILE A 63 -7.965 -9.230 -4.934 1.00 73.33 C ATOM 677 CG2 ILE A 63 -9.150 -9.976 -2.852 1.00 40.54 C ATOM 678 CD1 ILE A 63 -7.364 -10.504 -5.487 1.00 54.42 C ATOM 0 H ILE A 63 -9.308 -7.067 -4.474 1.00 2.13 H new ATOM 0 HA ILE A 63 -8.152 -7.702 -1.837 1.00 64.32 H new ATOM 0 HB ILE A 63 -7.055 -9.617 -3.035 1.00 73.13 H new ATOM 0 HG12 ILE A 63 -8.986 -9.129 -5.303 1.00 73.33 H new ATOM 0 HG13 ILE A 63 -7.403 -8.377 -5.315 1.00 73.33 H new ATOM 0 HG21 ILE A 63 -9.083 -11.006 -3.201 1.00 40.54 H new ATOM 0 HG22 ILE A 63 -9.120 -9.960 -1.763 1.00 40.54 H new ATOM 0 HG23 ILE A 63 -10.086 -9.537 -3.195 1.00 40.54 H new ATOM 0 HD11 ILE A 63 -7.386 -10.474 -6.576 1.00 54.42 H new ATOM 0 HD12 ILE A 63 -6.332 -10.597 -5.148 1.00 54.42 H new ATOM 0 HD13 ILE A 63 -7.940 -11.360 -5.136 1.00 54.42 H new ATOM 690 N ASN A 64 -5.691 -7.275 -2.605 1.00 71.32 N ATOM 691 CA ASN A 64 -4.402 -6.654 -2.887 1.00 11.11 C ATOM 692 C ASN A 64 -3.556 -7.543 -3.793 1.00 22.35 C ATOM 693 O ASN A 64 -3.474 -8.755 -3.591 1.00 15.03 O ATOM 694 CB ASN A 64 -3.652 -6.374 -1.583 1.00 41.42 C ATOM 695 CG ASN A 64 -3.956 -4.996 -1.026 1.00 65.11 C ATOM 696 OD1 ASN A 64 -3.543 -3.982 -1.589 1.00 3.01 O ATOM 697 ND2 ASN A 64 -4.680 -4.954 0.086 1.00 74.33 N ATOM 0 H ASN A 64 -5.681 -7.930 -1.823 1.00 71.32 H new ATOM 0 HA ASN A 64 -4.586 -5.711 -3.403 1.00 11.11 H new ATOM 0 HB2 ASN A 64 -3.920 -7.129 -0.844 1.00 41.42 H new ATOM 0 HB3 ASN A 64 -2.580 -6.464 -1.757 1.00 41.42 H new ATOM 0 HD21 ASN A 64 -4.915 -4.056 0.508 1.00 74.33 H new ATOM 0 HD22 ASN A 64 -5.001 -5.820 0.518 1.00 74.33 H new ATOM 704 N VAL A 65 -2.926 -6.933 -4.792 1.00 12.25 N ATOM 705 CA VAL A 65 -2.084 -7.668 -5.728 1.00 33.14 C ATOM 706 C VAL A 65 -0.881 -6.835 -6.156 1.00 32.43 C ATOM 707 O VAL A 65 -0.897 -5.605 -6.105 1.00 64.31 O ATOM 708 CB VAL A 65 -2.874 -8.091 -6.981 1.00 13.55 C ATOM 709 CG1 VAL A 65 -3.749 -9.298 -6.679 1.00 12.45 C ATOM 710 CG2 VAL A 65 -3.712 -6.931 -7.498 1.00 2.21 C ATOM 0 H VAL A 65 -2.983 -5.931 -4.974 1.00 12.25 H new ATOM 0 HA VAL A 65 -1.737 -8.561 -5.208 1.00 33.14 H new ATOM 0 HB VAL A 65 -2.164 -8.373 -7.759 1.00 13.55 H new ATOM 0 HG11 VAL A 65 -4.299 -9.582 -7.576 1.00 12.45 H new ATOM 0 HG12 VAL A 65 -3.123 -10.131 -6.359 1.00 12.45 H new ATOM 0 HG13 VAL A 65 -4.453 -9.048 -5.886 1.00 12.45 H new ATOM 0 HG21 VAL A 65 -4.264 -7.247 -8.383 1.00 2.21 H new ATOM 0 HG22 VAL A 65 -4.414 -6.617 -6.726 1.00 2.21 H new ATOM 0 HG23 VAL A 65 -3.059 -6.097 -7.756 1.00 2.21 H new ATOM 720 N PRO A 66 0.188 -7.520 -6.588 1.00 42.44 N ATOM 721 CA PRO A 66 1.420 -6.863 -7.035 1.00 64.12 C ATOM 722 C PRO A 66 1.237 -6.123 -8.356 1.00 30.22 C ATOM 723 O PRO A 66 1.075 -6.741 -9.408 1.00 63.54 O ATOM 724 CB PRO A 66 2.400 -8.027 -7.206 1.00 4.43 C ATOM 725 CG PRO A 66 1.538 -9.214 -7.462 1.00 11.11 C ATOM 726 CD PRO A 66 0.277 -8.987 -6.675 1.00 55.04 C ATOM 0 HA PRO A 66 1.756 -6.104 -6.329 1.00 64.12 H new ATOM 0 HB2 PRO A 66 3.085 -7.849 -8.035 1.00 4.43 H new ATOM 0 HB3 PRO A 66 3.010 -8.166 -6.313 1.00 4.43 H new ATOM 0 HG2 PRO A 66 1.321 -9.317 -8.525 1.00 11.11 H new ATOM 0 HG3 PRO A 66 2.034 -10.132 -7.148 1.00 11.11 H new ATOM 0 HD2 PRO A 66 -0.592 -9.413 -7.177 1.00 55.04 H new ATOM 0 HD3 PRO A 66 0.332 -9.445 -5.688 1.00 55.04 H new ATOM 734 N CYS A 67 1.263 -4.796 -8.294 1.00 24.12 N ATOM 735 CA CYS A 67 1.100 -3.971 -9.485 1.00 22.14 C ATOM 736 C CYS A 67 2.208 -4.251 -10.497 1.00 35.35 C ATOM 737 O CYS A 67 3.203 -4.902 -10.178 1.00 35.43 O ATOM 738 CB CYS A 67 1.102 -2.488 -9.107 1.00 62.34 C ATOM 739 SG CYS A 67 0.087 -1.442 -10.200 1.00 2.12 S ATOM 0 H CYS A 67 1.395 -4.269 -7.431 1.00 24.12 H new ATOM 0 HA CYS A 67 0.143 -4.222 -9.942 1.00 22.14 H new ATOM 0 HB2 CYS A 67 0.741 -2.384 -8.084 1.00 62.34 H new ATOM 0 HB3 CYS A 67 2.128 -2.122 -9.121 1.00 62.34 H new