USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 299 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 1 LYS N :NH3+ 158:sc= 0.0133 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00192 USER MOD Single : A 21 HIS : no HD1:sc= -2.63! X(o=-2.6!,f=-2.2) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 ASN : amide:sc= 0.404 X(o=0.4,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -18.589 -2.630 2.454 1.00 0.00 N ATOM 2 CA LYS A 1 -19.265 -1.517 3.191 1.00 0.00 C ATOM 3 C LYS A 1 -20.299 -0.829 2.289 1.00 0.00 C ATOM 4 O LYS A 1 -20.247 -0.947 1.077 1.00 0.00 O ATOM 5 CB LYS A 1 -18.151 -0.532 3.579 1.00 0.00 C ATOM 6 CG LYS A 1 -18.006 -0.475 5.104 1.00 0.00 C ATOM 7 CD LYS A 1 -18.794 0.716 5.663 1.00 0.00 C ATOM 8 CE LYS A 1 -19.805 0.235 6.714 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.064 0.203 8.011 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.674 -2.838 2.902 1.00 0.00 H new ATOM 0 H2 LYS A 1 -19.189 -3.479 2.482 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.434 -2.348 1.465 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.798 -1.883 4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.208 -0.841 3.128 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -18.380 0.460 3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.370 -1.402 5.547 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.954 -0.384 5.374 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -18.109 1.437 6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.315 1.229 4.854 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -20.661 0.908 6.770 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -20.192 -0.752 6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.702 -0.118 8.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.260 -0.452 7.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -18.714 1.157 8.234 1.00 0.00 H new ATOM 22 N LEU A 2 -21.228 -0.113 2.878 1.00 0.00 N ATOM 23 CA LEU A 2 -22.273 0.596 2.075 1.00 0.00 C ATOM 24 C LEU A 2 -21.726 1.940 1.575 1.00 0.00 C ATOM 25 O LEU A 2 -20.583 2.278 1.834 1.00 0.00 O ATOM 26 CB LEU A 2 -23.462 0.803 3.028 1.00 0.00 C ATOM 27 CG LEU A 2 -24.577 -0.216 2.743 1.00 0.00 C ATOM 28 CD1 LEU A 2 -25.161 0.020 1.347 1.00 0.00 C ATOM 29 CD2 LEU A 2 -24.027 -1.644 2.834 1.00 0.00 C ATOM 0 H LEU A 2 -21.307 0.011 3.887 1.00 0.00 H new ATOM 0 HA LEU A 2 -22.571 0.027 1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -23.127 0.703 4.061 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -23.851 1.815 2.916 1.00 0.00 H new ATOM 0 HG LEU A 2 -25.362 -0.088 3.488 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -25.950 -0.707 1.155 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -25.574 1.027 1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -24.375 -0.092 0.600 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -24.827 -2.356 2.630 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -23.230 -1.774 2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -23.632 -1.819 3.835 1.00 0.00 H new ATOM 41 N PHE A 3 -22.541 2.691 0.862 1.00 0.00 N ATOM 42 CA PHE A 3 -22.138 4.031 0.300 1.00 0.00 C ATOM 43 C PHE A 3 -21.124 3.855 -0.844 1.00 0.00 C ATOM 44 O PHE A 3 -21.397 4.227 -1.970 1.00 0.00 O ATOM 45 CB PHE A 3 -21.546 4.850 1.461 1.00 0.00 C ATOM 46 CG PHE A 3 -21.925 6.305 1.305 1.00 0.00 C ATOM 47 CD1 PHE A 3 -21.132 7.158 0.526 1.00 0.00 C ATOM 48 CD2 PHE A 3 -23.070 6.802 1.940 1.00 0.00 C ATOM 49 CE1 PHE A 3 -21.484 8.506 0.383 1.00 0.00 C ATOM 50 CE2 PHE A 3 -23.422 8.149 1.797 1.00 0.00 C ATOM 51 CZ PHE A 3 -22.630 9.001 1.018 1.00 0.00 C ATOM 0 H PHE A 3 -23.499 2.422 0.639 1.00 0.00 H new ATOM 0 HA PHE A 3 -22.996 4.552 -0.124 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -21.915 4.468 2.413 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -20.461 4.747 1.475 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -20.249 6.776 0.036 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -23.682 6.145 2.541 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -20.872 9.163 -0.217 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -24.305 8.531 2.288 1.00 0.00 H new ATOM 0 HZ PHE A 3 -22.903 10.040 0.907 1.00 0.00 H new ATOM 61 N LEU A 4 -19.969 3.289 -0.568 1.00 0.00 N ATOM 62 CA LEU A 4 -18.940 3.078 -1.632 1.00 0.00 C ATOM 63 C LEU A 4 -18.715 1.574 -1.835 1.00 0.00 C ATOM 64 O LEU A 4 -19.409 0.749 -1.264 1.00 0.00 O ATOM 65 CB LEU A 4 -17.653 3.742 -1.124 1.00 0.00 C ATOM 66 CG LEU A 4 -17.862 5.248 -0.919 1.00 0.00 C ATOM 67 CD1 LEU A 4 -17.117 5.700 0.338 1.00 0.00 C ATOM 68 CD2 LEU A 4 -17.322 6.017 -2.131 1.00 0.00 C ATOM 0 H LEU A 4 -19.697 2.962 0.359 1.00 0.00 H new ATOM 0 HA LEU A 4 -19.251 3.504 -2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -17.347 3.281 -0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -16.846 3.576 -1.838 1.00 0.00 H new ATOM 0 HG LEU A 4 -18.927 5.450 -0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -17.265 6.770 0.484 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -17.501 5.159 1.203 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.053 5.493 0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -17.473 7.086 -1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -16.257 5.813 -2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -17.851 5.699 -3.029 1.00 0.00 H new ATOM 80 N ALA A 5 -17.744 1.222 -2.642 1.00 0.00 N ATOM 81 CA ALA A 5 -17.432 -0.219 -2.908 1.00 0.00 C ATOM 82 C ALA A 5 -16.054 -0.322 -3.575 1.00 0.00 C ATOM 83 O ALA A 5 -15.147 -0.939 -3.045 1.00 0.00 O ATOM 84 CB ALA A 5 -18.542 -0.723 -3.840 1.00 0.00 C ATOM 0 H ALA A 5 -17.144 1.883 -3.136 1.00 0.00 H new ATOM 0 HA ALA A 5 -17.397 -0.816 -1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -18.372 -1.774 -4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -19.508 -0.612 -3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -18.535 -0.141 -4.762 1.00 0.00 H new ATOM 90 N ARG A 6 -15.897 0.291 -4.729 1.00 0.00 N ATOM 91 CA ARG A 6 -14.582 0.256 -5.448 1.00 0.00 C ATOM 92 C ARG A 6 -13.553 1.105 -4.685 1.00 0.00 C ATOM 93 O ARG A 6 -12.392 0.750 -4.616 1.00 0.00 O ATOM 94 CB ARG A 6 -14.847 0.833 -6.845 1.00 0.00 C ATOM 95 CG ARG A 6 -15.085 -0.306 -7.844 1.00 0.00 C ATOM 96 CD ARG A 6 -16.533 -0.801 -7.744 1.00 0.00 C ATOM 97 NE ARG A 6 -16.616 -1.959 -8.682 1.00 0.00 N ATOM 98 CZ ARG A 6 -16.734 -3.176 -8.217 1.00 0.00 C ATOM 99 NH1 ARG A 6 -15.681 -3.800 -7.752 1.00 0.00 N ATOM 100 NH2 ARG A 6 -17.905 -3.763 -8.219 1.00 0.00 N ATOM 0 H ARG A 6 -16.630 0.817 -5.205 1.00 0.00 H new ATOM 0 HA ARG A 6 -14.178 -0.754 -5.518 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -15.715 1.491 -6.817 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -13.999 1.438 -7.165 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -14.880 0.040 -8.857 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -14.397 -1.127 -7.642 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -16.777 -1.101 -6.725 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.237 -0.017 -8.023 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.581 -1.801 -9.689 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -14.772 -3.337 -7.753 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.770 -4.749 -7.389 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -18.721 -3.271 -8.582 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -18.000 -4.712 -7.857 1.00 0.00 H new ATOM 114 N LEU A 7 -13.977 2.212 -4.110 1.00 0.00 N ATOM 115 CA LEU A 7 -13.035 3.088 -3.336 1.00 0.00 C ATOM 116 C LEU A 7 -12.469 2.303 -2.142 1.00 0.00 C ATOM 117 O LEU A 7 -11.304 2.429 -1.813 1.00 0.00 O ATOM 118 CB LEU A 7 -13.868 4.286 -2.851 1.00 0.00 C ATOM 119 CG LEU A 7 -13.700 5.490 -3.791 1.00 0.00 C ATOM 120 CD1 LEU A 7 -12.240 5.952 -3.806 1.00 0.00 C ATOM 121 CD2 LEU A 7 -14.130 5.114 -5.214 1.00 0.00 C ATOM 0 H LEU A 7 -14.940 2.546 -4.145 1.00 0.00 H new ATOM 0 HA LEU A 7 -12.192 3.420 -3.943 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.920 4.005 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.561 4.562 -1.842 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.329 6.302 -3.427 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.135 6.805 -4.476 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.940 6.242 -2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.604 5.138 -4.154 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.007 5.975 -5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.513 4.291 -5.575 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.176 4.808 -5.209 1.00 0.00 H new ATOM 133 N ILE A 8 -13.289 1.487 -1.509 1.00 0.00 N ATOM 134 CA ILE A 8 -12.821 0.670 -0.341 1.00 0.00 C ATOM 135 C ILE A 8 -11.780 -0.341 -0.846 1.00 0.00 C ATOM 136 O ILE A 8 -10.709 -0.462 -0.279 1.00 0.00 O ATOM 137 CB ILE A 8 -14.072 -0.040 0.208 1.00 0.00 C ATOM 138 CG1 ILE A 8 -15.063 0.999 0.751 1.00 0.00 C ATOM 139 CG2 ILE A 8 -13.687 -0.997 1.343 1.00 0.00 C ATOM 140 CD1 ILE A 8 -16.493 0.479 0.595 1.00 0.00 C ATOM 0 H ILE A 8 -14.270 1.353 -1.756 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.355 1.269 0.441 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.532 -0.605 -0.603 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.852 1.203 1.801 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.948 1.941 0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.582 -1.492 1.721 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.990 -1.746 0.967 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -13.215 -0.435 2.149 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -17.194 1.219 0.982 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.701 0.298 -0.459 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -16.605 -0.451 1.152 1.00 0.00 H new ATOM 152 N TRP A 9 -12.087 -1.048 -1.915 1.00 0.00 N ATOM 153 CA TRP A 9 -11.116 -2.042 -2.481 1.00 0.00 C ATOM 154 C TRP A 9 -9.849 -1.301 -2.932 1.00 0.00 C ATOM 155 O TRP A 9 -8.749 -1.782 -2.743 1.00 0.00 O ATOM 156 CB TRP A 9 -11.821 -2.697 -3.677 1.00 0.00 C ATOM 157 CG TRP A 9 -11.546 -4.167 -3.677 1.00 0.00 C ATOM 158 CD1 TRP A 9 -10.753 -4.812 -4.563 1.00 0.00 C ATOM 159 CD2 TRP A 9 -12.046 -5.184 -2.761 1.00 0.00 C ATOM 160 NE1 TRP A 9 -10.735 -6.159 -4.251 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.517 -6.439 -3.149 1.00 0.00 C ATOM 162 CE3 TRP A 9 -12.899 -5.140 -1.644 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -11.825 -7.609 -2.450 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -13.210 -6.313 -0.940 1.00 0.00 C ATOM 165 CH2 TRP A 9 -12.674 -7.545 -1.342 1.00 0.00 C ATOM 0 H TRP A 9 -12.971 -0.977 -2.419 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.821 -2.796 -1.751 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.895 -2.518 -3.622 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.470 -2.251 -4.608 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.220 -4.350 -5.381 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -10.208 -6.860 -4.772 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.318 -4.197 -1.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -11.410 -8.555 -2.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -13.866 -6.267 -0.083 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -12.917 -8.444 -0.795 1.00 0.00 H new ATOM 176 N TRP A 10 -10.008 -0.129 -3.513 1.00 0.00 N ATOM 177 CA TRP A 10 -8.835 0.682 -3.976 1.00 0.00 C ATOM 178 C TRP A 10 -7.915 0.965 -2.777 1.00 0.00 C ATOM 179 O TRP A 10 -6.707 0.847 -2.879 1.00 0.00 O ATOM 180 CB TRP A 10 -9.455 1.974 -4.540 1.00 0.00 C ATOM 181 CG TRP A 10 -8.415 3.027 -4.787 1.00 0.00 C ATOM 182 CD1 TRP A 10 -8.555 4.332 -4.459 1.00 0.00 C ATOM 183 CD2 TRP A 10 -7.098 2.902 -5.402 1.00 0.00 C ATOM 184 NE1 TRP A 10 -7.413 5.014 -4.831 1.00 0.00 N ATOM 185 CE2 TRP A 10 -6.484 4.178 -5.417 1.00 0.00 C ATOM 186 CE3 TRP A 10 -6.382 1.819 -5.942 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -5.208 4.370 -5.950 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -5.099 2.007 -6.477 1.00 0.00 C ATOM 189 CH2 TRP A 10 -4.513 3.280 -6.482 1.00 0.00 C ATOM 0 H TRP A 10 -10.915 0.303 -3.687 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.225 0.181 -4.727 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.976 1.751 -5.471 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.200 2.355 -3.842 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.420 4.770 -3.983 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.273 6.014 -4.690 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.824 0.834 -5.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.761 5.353 -5.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.560 1.166 -6.887 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.525 3.419 -6.896 1.00 0.00 H new ATOM 200 N LEU A 11 -8.485 1.321 -1.646 1.00 0.00 N ATOM 201 CA LEU A 11 -7.665 1.606 -0.423 1.00 0.00 C ATOM 202 C LEU A 11 -6.928 0.333 0.022 1.00 0.00 C ATOM 203 O LEU A 11 -5.773 0.392 0.396 1.00 0.00 O ATOM 204 CB LEU A 11 -8.660 2.075 0.647 1.00 0.00 C ATOM 205 CG LEU A 11 -8.562 3.596 0.815 1.00 0.00 C ATOM 206 CD1 LEU A 11 -9.078 4.304 -0.443 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.405 4.027 2.018 1.00 0.00 C ATOM 0 H LEU A 11 -9.491 1.427 -1.519 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.904 2.364 -0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.674 1.796 0.361 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.449 1.581 1.595 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.519 3.869 0.973 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.003 5.383 -0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.479 4.002 -1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.120 4.031 -0.613 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.338 5.108 2.141 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.445 3.744 1.854 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.033 3.536 2.917 1.00 0.00 H new ATOM 219 N GLN A 12 -7.579 -0.811 -0.029 1.00 0.00 N ATOM 220 CA GLN A 12 -6.908 -2.092 0.377 1.00 0.00 C ATOM 221 C GLN A 12 -5.712 -2.342 -0.554 1.00 0.00 C ATOM 222 O GLN A 12 -4.643 -2.722 -0.111 1.00 0.00 O ATOM 223 CB GLN A 12 -7.966 -3.194 0.224 1.00 0.00 C ATOM 224 CG GLN A 12 -7.876 -4.174 1.401 1.00 0.00 C ATOM 225 CD GLN A 12 -7.448 -5.558 0.900 1.00 0.00 C ATOM 226 OE1 GLN A 12 -8.160 -6.193 0.149 1.00 0.00 O ATOM 227 NE2 GLN A 12 -6.308 -6.062 1.287 1.00 0.00 N ATOM 0 H GLN A 12 -8.547 -0.911 -0.335 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.533 -2.063 1.400 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.961 -2.751 0.184 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.816 -3.726 -0.715 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.160 -3.807 2.136 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.841 -4.242 1.903 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.705 -5.534 1.918 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.020 -6.984 0.959 1.00 0.00 H new ATOM 236 N TYR A 13 -5.894 -2.112 -1.837 1.00 0.00 N ATOM 237 CA TYR A 13 -4.785 -2.308 -2.829 1.00 0.00 C ATOM 238 C TYR A 13 -3.706 -1.240 -2.583 1.00 0.00 C ATOM 239 O TYR A 13 -2.522 -1.528 -2.605 1.00 0.00 O ATOM 240 CB TYR A 13 -5.426 -2.111 -4.213 1.00 0.00 C ATOM 241 CG TYR A 13 -6.004 -3.409 -4.738 1.00 0.00 C ATOM 242 CD1 TYR A 13 -6.923 -4.143 -3.973 1.00 0.00 C ATOM 243 CD2 TYR A 13 -5.623 -3.878 -6.001 1.00 0.00 C ATOM 244 CE1 TYR A 13 -7.455 -5.337 -4.471 1.00 0.00 C ATOM 245 CE2 TYR A 13 -6.156 -5.072 -6.499 1.00 0.00 C ATOM 246 CZ TYR A 13 -7.073 -5.803 -5.733 1.00 0.00 C ATOM 247 OH TYR A 13 -7.601 -6.979 -6.224 1.00 0.00 O ATOM 0 H TYR A 13 -6.774 -1.793 -2.242 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.317 -3.289 -2.748 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.213 -1.359 -4.149 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.680 -1.733 -4.912 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.220 -3.786 -2.998 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.915 -3.316 -6.593 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.162 -5.900 -3.880 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.860 -5.430 -7.474 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.231 -7.157 -7.114 1.00 0.00 H new ATOM 257 N PHE A 14 -4.125 -0.013 -2.343 1.00 0.00 N ATOM 258 CA PHE A 14 -3.163 1.107 -2.083 1.00 0.00 C ATOM 259 C PHE A 14 -2.260 0.766 -0.887 1.00 0.00 C ATOM 260 O PHE A 14 -1.082 1.072 -0.904 1.00 0.00 O ATOM 261 CB PHE A 14 -4.027 2.338 -1.777 1.00 0.00 C ATOM 262 CG PHE A 14 -3.207 3.597 -1.946 1.00 0.00 C ATOM 263 CD1 PHE A 14 -3.115 4.211 -3.200 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.538 4.150 -0.847 1.00 0.00 C ATOM 265 CE1 PHE A 14 -2.357 5.377 -3.357 1.00 0.00 C ATOM 266 CE2 PHE A 14 -1.779 5.316 -1.003 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.688 5.930 -2.258 1.00 0.00 C ATOM 0 H PHE A 14 -5.108 0.259 -2.317 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.508 1.284 -2.936 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.889 2.363 -2.444 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.413 2.279 -0.759 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -3.630 3.784 -4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.608 3.677 0.121 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.288 5.850 -4.325 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.263 5.742 -0.155 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.102 6.829 -2.378 1.00 0.00 H new ATOM 277 N ILE A 15 -2.797 0.132 0.136 1.00 0.00 N ATOM 278 CA ILE A 15 -1.966 -0.240 1.330 1.00 0.00 C ATOM 279 C ILE A 15 -0.800 -1.137 0.872 1.00 0.00 C ATOM 280 O ILE A 15 0.328 -0.946 1.289 1.00 0.00 O ATOM 281 CB ILE A 15 -2.923 -0.976 2.288 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.861 0.038 2.967 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.138 -1.745 3.360 1.00 0.00 C ATOM 284 CD1 ILE A 15 -3.082 0.958 3.917 1.00 0.00 C ATOM 0 H ILE A 15 -3.777 -0.143 0.193 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.523 0.622 1.830 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.509 -1.688 1.707 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.366 0.636 2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.635 -0.492 3.522 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.835 -2.256 4.024 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.490 -2.478 2.880 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.532 -1.047 3.938 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.768 1.665 4.383 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.598 0.359 4.688 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.325 1.505 3.355 1.00 0.00 H new ATOM 296 N THR A 16 -1.070 -2.094 0.007 1.00 0.00 N ATOM 297 CA THR A 16 0.018 -2.999 -0.501 1.00 0.00 C ATOM 298 C THR A 16 1.028 -2.166 -1.308 1.00 0.00 C ATOM 299 O THR A 16 2.223 -2.360 -1.195 1.00 0.00 O ATOM 300 CB THR A 16 -0.671 -4.041 -1.400 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.831 -4.557 -0.754 1.00 0.00 O ATOM 302 CG2 THR A 16 0.293 -5.193 -1.701 1.00 0.00 C ATOM 0 H THR A 16 -1.998 -2.287 -0.369 1.00 0.00 H new ATOM 0 HA THR A 16 0.558 -3.489 0.309 1.00 0.00 H new ATOM 0 HB THR A 16 -0.962 -3.557 -2.332 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.263 -5.218 -1.335 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.203 -5.926 -2.338 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.174 -4.806 -2.212 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.594 -5.668 -0.768 1.00 0.00 H new ATOM 310 N ARG A 17 0.548 -1.234 -2.108 1.00 0.00 N ATOM 311 CA ARG A 17 1.462 -0.366 -2.923 1.00 0.00 C ATOM 312 C ARG A 17 2.354 0.469 -1.988 1.00 0.00 C ATOM 313 O ARG A 17 3.534 0.633 -2.240 1.00 0.00 O ATOM 314 CB ARG A 17 0.542 0.547 -3.742 1.00 0.00 C ATOM 315 CG ARG A 17 1.200 0.881 -5.084 1.00 0.00 C ATOM 316 CD ARG A 17 0.773 -0.148 -6.137 1.00 0.00 C ATOM 317 NE ARG A 17 1.381 0.329 -7.411 1.00 0.00 N ATOM 318 CZ ARG A 17 2.371 -0.330 -7.954 1.00 0.00 C ATOM 319 NH1 ARG A 17 3.603 -0.032 -7.634 1.00 0.00 N ATOM 320 NH2 ARG A 17 2.120 -1.286 -8.814 1.00 0.00 N ATOM 0 H ARG A 17 -0.446 -1.038 -2.230 1.00 0.00 H new ATOM 0 HA ARG A 17 2.119 -0.951 -3.567 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.417 0.056 -3.909 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.339 1.464 -3.189 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.912 1.883 -5.402 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.285 0.880 -4.979 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.128 -1.146 -5.880 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.313 -0.206 -6.215 1.00 0.00 H new ATOM 0 HE ARG A 17 1.024 1.172 -7.861 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.790 0.713 -6.962 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.378 -0.544 -8.056 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.156 -1.513 -9.057 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.889 -1.803 -9.240 1.00 0.00 H new ATOM 334 N ALA A 18 1.786 0.982 -0.917 1.00 0.00 N ATOM 335 CA ALA A 18 2.566 1.806 0.062 1.00 0.00 C ATOM 336 C ALA A 18 3.658 0.957 0.733 1.00 0.00 C ATOM 337 O ALA A 18 4.735 1.444 1.013 1.00 0.00 O ATOM 338 CB ALA A 18 1.547 2.289 1.098 1.00 0.00 C ATOM 0 H ALA A 18 0.801 0.861 -0.679 1.00 0.00 H new ATOM 0 HA ALA A 18 3.070 2.640 -0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.051 2.900 1.847 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.778 2.883 0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.085 1.429 1.583 1.00 0.00 H new ATOM 344 N GLU A 19 3.387 -0.305 0.985 1.00 0.00 N ATOM 345 CA GLU A 19 4.408 -1.190 1.632 1.00 0.00 C ATOM 346 C GLU A 19 5.507 -1.568 0.621 1.00 0.00 C ATOM 347 O GLU A 19 6.650 -1.753 0.994 1.00 0.00 O ATOM 348 CB GLU A 19 3.640 -2.433 2.097 1.00 0.00 C ATOM 349 CG GLU A 19 4.424 -3.142 3.210 1.00 0.00 C ATOM 350 CD GLU A 19 4.763 -4.575 2.788 1.00 0.00 C ATOM 351 OE1 GLU A 19 5.530 -4.734 1.851 1.00 0.00 O ATOM 352 OE2 GLU A 19 4.250 -5.491 3.410 1.00 0.00 O ATOM 0 H GLU A 19 2.500 -0.759 0.769 1.00 0.00 H new ATOM 0 HA GLU A 19 4.906 -0.696 2.466 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.653 -2.147 2.460 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.487 -3.112 1.258 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.340 -2.592 3.426 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.836 -3.155 4.128 1.00 0.00 H new ATOM 359 N ALA A 20 5.164 -1.682 -0.646 1.00 0.00 N ATOM 360 CA ALA A 20 6.173 -2.048 -1.695 1.00 0.00 C ATOM 361 C ALA A 20 7.251 -0.959 -1.819 1.00 0.00 C ATOM 362 O ALA A 20 8.433 -1.247 -1.736 1.00 0.00 O ATOM 363 CB ALA A 20 5.379 -2.181 -3.000 1.00 0.00 C ATOM 0 H ALA A 20 4.218 -1.535 -0.999 1.00 0.00 H new ATOM 0 HA ALA A 20 6.695 -2.972 -1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.056 -2.448 -3.812 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.622 -2.958 -2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.894 -1.232 -3.229 1.00 0.00 H new ATOM 369 N HIS A 21 6.858 0.285 -2.007 1.00 0.00 N ATOM 370 CA HIS A 21 7.877 1.383 -2.124 1.00 0.00 C ATOM 371 C HIS A 21 8.494 1.726 -0.746 1.00 0.00 C ATOM 372 O HIS A 21 9.400 2.534 -0.658 1.00 0.00 O ATOM 373 CB HIS A 21 7.144 2.575 -2.771 1.00 0.00 C ATOM 374 CG HIS A 21 6.438 3.424 -1.747 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.083 4.439 -1.060 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.147 3.422 -1.289 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.185 5.001 -0.233 1.00 0.00 C ATOM 378 NE2 HIS A 21 4.988 4.418 -0.332 1.00 0.00 N ATOM 0 H HIS A 21 5.886 0.584 -2.084 1.00 0.00 H new ATOM 0 HA HIS A 21 8.726 1.086 -2.740 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.860 3.188 -3.319 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.420 2.205 -3.497 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.370 2.749 -1.621 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.405 5.824 0.431 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.140 4.653 0.183 1.00 0.00 H new ATOM 386 N LEU A 22 8.019 1.115 0.321 1.00 0.00 N ATOM 387 CA LEU A 22 8.575 1.386 1.685 1.00 0.00 C ATOM 388 C LEU A 22 9.953 0.718 1.845 1.00 0.00 C ATOM 389 O LEU A 22 10.777 1.181 2.614 1.00 0.00 O ATOM 390 CB LEU A 22 7.567 0.770 2.668 1.00 0.00 C ATOM 391 CG LEU A 22 7.052 1.830 3.646 1.00 0.00 C ATOM 392 CD1 LEU A 22 5.699 1.388 4.213 1.00 0.00 C ATOM 393 CD2 LEU A 22 8.052 1.998 4.794 1.00 0.00 C ATOM 0 H LEU A 22 7.261 0.433 0.300 1.00 0.00 H new ATOM 0 HA LEU A 22 8.714 2.453 1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.731 0.338 2.117 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.039 -0.043 3.220 1.00 0.00 H new ATOM 0 HG LEU A 22 6.936 2.779 3.122 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.332 2.142 4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.985 1.268 3.398 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.816 0.439 4.735 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.684 2.753 5.489 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.168 1.049 5.317 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.016 2.312 4.394 1.00 0.00 H new ATOM 405 N GLN A 23 10.206 -0.365 1.135 1.00 0.00 N ATOM 406 CA GLN A 23 11.528 -1.066 1.249 1.00 0.00 C ATOM 407 C GLN A 23 12.335 -0.987 -0.063 1.00 0.00 C ATOM 408 O GLN A 23 13.035 -1.922 -0.411 1.00 0.00 O ATOM 409 CB GLN A 23 11.178 -2.523 1.581 1.00 0.00 C ATOM 410 CG GLN A 23 10.563 -2.614 2.982 1.00 0.00 C ATOM 411 CD GLN A 23 11.121 -3.840 3.714 1.00 0.00 C ATOM 412 OE1 GLN A 23 11.942 -3.709 4.598 1.00 0.00 O ATOM 413 NE2 GLN A 23 10.709 -5.035 3.383 1.00 0.00 N ATOM 0 H GLN A 23 9.550 -0.792 0.481 1.00 0.00 H new ATOM 0 HA GLN A 23 12.156 -0.604 2.011 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.478 -2.914 0.843 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.074 -3.141 1.529 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.786 -1.709 3.547 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.478 -2.685 2.909 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.019 -5.149 2.641 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.077 -5.854 3.867 1.00 0.00 H new ATOM 422 N VAL A 24 12.258 0.108 -0.789 1.00 0.00 N ATOM 423 CA VAL A 24 13.041 0.227 -2.071 1.00 0.00 C ATOM 424 C VAL A 24 13.978 1.447 -2.050 1.00 0.00 C ATOM 425 O VAL A 24 14.507 1.837 -3.078 1.00 0.00 O ATOM 426 CB VAL A 24 12.027 0.349 -3.222 1.00 0.00 C ATOM 427 CG1 VAL A 24 11.174 -0.920 -3.322 1.00 0.00 C ATOM 428 CG2 VAL A 24 11.114 1.562 -3.012 1.00 0.00 C ATOM 0 H VAL A 24 11.690 0.922 -0.553 1.00 0.00 H new ATOM 0 HA VAL A 24 13.672 -0.652 -2.200 1.00 0.00 H new ATOM 0 HB VAL A 24 12.585 0.480 -4.149 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.462 -0.816 -4.141 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.819 -1.778 -3.508 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.633 -1.069 -2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.404 1.630 -3.837 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.570 1.450 -2.074 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.717 2.469 -2.976 1.00 0.00 H new ATOM 438 N TRP A 25 14.198 2.047 -0.903 1.00 0.00 N ATOM 439 CA TRP A 25 15.110 3.235 -0.826 1.00 0.00 C ATOM 440 C TRP A 25 16.562 2.774 -0.636 1.00 0.00 C ATOM 441 O TRP A 25 17.481 3.410 -1.118 1.00 0.00 O ATOM 442 CB TRP A 25 14.645 4.058 0.382 1.00 0.00 C ATOM 443 CG TRP A 25 13.466 4.908 0.014 1.00 0.00 C ATOM 444 CD1 TRP A 25 13.452 5.852 -0.959 1.00 0.00 C ATOM 445 CD2 TRP A 25 12.131 4.909 0.599 1.00 0.00 C ATOM 446 NE1 TRP A 25 12.196 6.428 -1.007 1.00 0.00 N ATOM 447 CE2 TRP A 25 11.346 5.882 -0.066 1.00 0.00 C ATOM 448 CE3 TRP A 25 11.533 4.167 1.631 1.00 0.00 C ATOM 449 CZ2 TRP A 25 10.013 6.108 0.282 1.00 0.00 C ATOM 450 CZ3 TRP A 25 10.194 4.392 1.984 1.00 0.00 C ATOM 451 CH2 TRP A 25 9.436 5.360 1.313 1.00 0.00 C ATOM 0 H TRP A 25 13.784 1.765 -0.015 1.00 0.00 H new ATOM 0 HA TRP A 25 15.073 3.826 -1.741 1.00 0.00 H new ATOM 0 HB2 TRP A 25 14.379 3.392 1.203 1.00 0.00 H new ATOM 0 HB3 TRP A 25 15.460 4.689 0.735 1.00 0.00 H new ATOM 0 HD1 TRP A 25 14.286 6.112 -1.594 1.00 0.00 H new ATOM 0 HE1 TRP A 25 11.930 7.166 -1.658 1.00 0.00 H new ATOM 0 HE3 TRP A 25 12.108 3.418 2.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.433 6.854 -0.240 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 9.745 3.815 2.779 1.00 0.00 H new ATOM 0 HH2 TRP A 25 8.406 5.529 1.592 1.00 0.00 H new ATOM 462 N ILE A 26 16.774 1.677 0.060 1.00 0.00 N ATOM 463 CA ILE A 26 18.165 1.169 0.280 1.00 0.00 C ATOM 464 C ILE A 26 18.593 0.327 -0.932 1.00 0.00 C ATOM 465 O ILE A 26 17.858 -0.548 -1.357 1.00 0.00 O ATOM 466 CB ILE A 26 18.111 0.306 1.552 1.00 0.00 C ATOM 467 CG1 ILE A 26 17.650 1.154 2.746 1.00 0.00 C ATOM 468 CG2 ILE A 26 19.502 -0.262 1.853 1.00 0.00 C ATOM 469 CD1 ILE A 26 16.981 0.256 3.791 1.00 0.00 C ATOM 0 H ILE A 26 16.039 1.112 0.485 1.00 0.00 H new ATOM 0 HA ILE A 26 18.886 1.978 0.394 1.00 0.00 H new ATOM 0 HB ILE A 26 17.406 -0.509 1.391 1.00 0.00 H new ATOM 0 HG12 ILE A 26 18.502 1.670 3.188 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.952 1.921 2.411 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.458 -0.873 2.755 1.00 0.00 H new ATOM 0 HG22 ILE A 26 19.834 -0.875 1.015 1.00 0.00 H new ATOM 0 HG23 ILE A 26 20.205 0.557 2.003 1.00 0.00 H new ATOM 0 HD11 ILE A 26 16.655 0.862 4.637 1.00 0.00 H new ATOM 0 HD12 ILE A 26 16.118 -0.240 3.346 1.00 0.00 H new ATOM 0 HD13 ILE A 26 17.693 -0.494 4.135 1.00 0.00 H new ATOM 481 N PRO A 27 19.768 0.614 -1.451 1.00 0.00 N ATOM 482 CA PRO A 27 20.292 -0.136 -2.628 1.00 0.00 C ATOM 483 C PRO A 27 20.775 -1.540 -2.215 1.00 0.00 C ATOM 484 O PRO A 27 21.256 -1.726 -1.111 1.00 0.00 O ATOM 485 CB PRO A 27 21.454 0.726 -3.115 1.00 0.00 C ATOM 486 CG PRO A 27 21.903 1.498 -1.918 1.00 0.00 C ATOM 487 CD PRO A 27 20.716 1.648 -1.005 1.00 0.00 C ATOM 0 HA PRO A 27 19.538 -0.299 -3.398 1.00 0.00 H new ATOM 0 HB2 PRO A 27 22.261 0.110 -3.511 1.00 0.00 H new ATOM 0 HB3 PRO A 27 21.139 1.393 -3.917 1.00 0.00 H new ATOM 0 HG2 PRO A 27 22.715 0.978 -1.409 1.00 0.00 H new ATOM 0 HG3 PRO A 27 22.285 2.475 -2.213 1.00 0.00 H new ATOM 0 HD2 PRO A 27 20.998 1.503 0.038 1.00 0.00 H new ATOM 0 HD3 PRO A 27 20.281 2.644 -1.082 1.00 0.00 H new ATOM 495 N PRO A 28 20.636 -2.487 -3.117 1.00 0.00 N ATOM 496 CA PRO A 28 21.069 -3.884 -2.834 1.00 0.00 C ATOM 497 C PRO A 28 22.604 -3.982 -2.832 1.00 0.00 C ATOM 498 O PRO A 28 23.282 -3.225 -3.504 1.00 0.00 O ATOM 499 CB PRO A 28 20.458 -4.693 -3.976 1.00 0.00 C ATOM 500 CG PRO A 28 20.282 -3.717 -5.092 1.00 0.00 C ATOM 501 CD PRO A 28 20.072 -2.362 -4.471 1.00 0.00 C ATOM 0 HA PRO A 28 20.748 -4.243 -1.856 1.00 0.00 H new ATOM 0 HB2 PRO A 28 21.111 -5.515 -4.270 1.00 0.00 H new ATOM 0 HB3 PRO A 28 19.505 -5.132 -3.682 1.00 0.00 H new ATOM 0 HG2 PRO A 28 21.159 -3.711 -5.740 1.00 0.00 H new ATOM 0 HG3 PRO A 28 19.429 -3.992 -5.712 1.00 0.00 H new ATOM 0 HD2 PRO A 28 20.576 -1.582 -5.041 1.00 0.00 H new ATOM 0 HD3 PRO A 28 19.015 -2.100 -4.438 1.00 0.00 H new ATOM 509 N LEU A 29 23.143 -4.911 -2.081 1.00 0.00 N ATOM 510 CA LEU A 29 24.629 -5.080 -2.016 1.00 0.00 C ATOM 511 C LEU A 29 25.016 -6.467 -2.555 1.00 0.00 C ATOM 512 O LEU A 29 25.762 -7.205 -1.935 1.00 0.00 O ATOM 513 CB LEU A 29 24.989 -4.925 -0.528 1.00 0.00 C ATOM 514 CG LEU A 29 25.976 -3.766 -0.317 1.00 0.00 C ATOM 515 CD1 LEU A 29 27.262 -4.006 -1.118 1.00 0.00 C ATOM 516 CD2 LEU A 29 25.336 -2.445 -0.760 1.00 0.00 C ATOM 0 H LEU A 29 22.613 -5.565 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 29 25.166 -4.351 -2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 29 24.084 -4.746 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 29 25.427 -5.852 -0.158 1.00 0.00 H new ATOM 0 HG LEU A 29 26.223 -3.711 0.743 1.00 0.00 H new ATOM 0 HD11 LEU A 29 27.951 -3.176 -0.958 1.00 0.00 H new ATOM 0 HD12 LEU A 29 27.729 -4.934 -0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 29 27.022 -4.079 -2.179 1.00 0.00 H new ATOM 0 HD21 LEU A 29 26.042 -1.629 -0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 29 25.073 -2.504 -1.816 1.00 0.00 H new ATOM 0 HD23 LEU A 29 24.437 -2.261 -0.172 1.00 0.00 H new ATOM 528 N ASN A 30 24.508 -6.821 -3.716 1.00 0.00 N ATOM 529 CA ASN A 30 24.827 -8.151 -4.326 1.00 0.00 C ATOM 530 C ASN A 30 24.807 -8.047 -5.862 1.00 0.00 C ATOM 531 O ASN A 30 24.017 -8.690 -6.532 1.00 0.00 O ATOM 532 CB ASN A 30 23.735 -9.100 -3.813 1.00 0.00 C ATOM 533 CG ASN A 30 24.226 -10.549 -3.907 1.00 0.00 C ATOM 534 OD1 ASN A 30 24.571 -11.147 -2.909 1.00 0.00 O ATOM 535 ND2 ASN A 30 24.274 -11.145 -5.070 1.00 0.00 N ATOM 0 H ASN A 30 23.881 -6.238 -4.270 1.00 0.00 H new ATOM 0 HA ASN A 30 25.820 -8.509 -4.055 1.00 0.00 H new ATOM 0 HB2 ASN A 30 23.484 -8.857 -2.781 1.00 0.00 H new ATOM 0 HB3 ASN A 30 22.825 -8.975 -4.400 1.00 0.00 H new ATOM 0 HD21 ASN A 30 24.601 -12.109 -5.136 1.00 0.00 H new ATOM 0 HD22 ASN A 30 23.985 -10.646 -5.911 1.00 0.00 H new ATOM 542 N VAL A 31 25.676 -7.238 -6.418 1.00 0.00 N ATOM 543 CA VAL A 31 25.736 -7.073 -7.906 1.00 0.00 C ATOM 544 C VAL A 31 27.154 -6.650 -8.318 1.00 0.00 C ATOM 545 O VAL A 31 27.627 -5.603 -7.917 1.00 0.00 O ATOM 546 CB VAL A 31 24.677 -6.005 -8.261 1.00 0.00 C ATOM 547 CG1 VAL A 31 24.862 -4.728 -7.428 1.00 0.00 C ATOM 548 CG2 VAL A 31 24.771 -5.657 -9.752 1.00 0.00 C ATOM 0 H VAL A 31 26.354 -6.679 -5.900 1.00 0.00 H new ATOM 0 HA VAL A 31 25.522 -7.998 -8.441 1.00 0.00 H new ATOM 0 HB VAL A 31 23.695 -6.421 -8.035 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.100 -4.000 -7.705 1.00 0.00 H new ATOM 0 HG12 VAL A 31 24.767 -4.968 -6.369 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.850 -4.309 -7.618 1.00 0.00 H new ATOM 0 HG21 VAL A 31 24.022 -4.904 -9.998 1.00 0.00 H new ATOM 0 HG22 VAL A 31 25.765 -5.267 -9.973 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.593 -6.553 -10.347 1.00 0.00 H new ATOM 558 N ARG A 32 27.825 -7.469 -9.106 1.00 0.00 N ATOM 559 CA ARG A 32 29.227 -7.179 -9.575 1.00 0.00 C ATOM 560 C ARG A 32 30.218 -7.280 -8.401 1.00 0.00 C ATOM 561 O ARG A 32 31.106 -8.110 -8.416 1.00 0.00 O ATOM 562 CB ARG A 32 29.215 -5.768 -10.191 1.00 0.00 C ATOM 563 CG ARG A 32 30.138 -5.724 -11.411 1.00 0.00 C ATOM 564 CD ARG A 32 29.831 -4.473 -12.244 1.00 0.00 C ATOM 565 NE ARG A 32 30.963 -3.525 -12.008 1.00 0.00 N ATOM 566 CZ ARG A 32 30.935 -2.330 -12.540 1.00 0.00 C ATOM 567 NH1 ARG A 32 31.415 -2.143 -13.744 1.00 0.00 N ATOM 568 NH2 ARG A 32 30.427 -1.328 -11.866 1.00 0.00 N ATOM 0 H ARG A 32 27.447 -8.351 -9.452 1.00 0.00 H new ATOM 0 HA ARG A 32 29.553 -7.906 -10.319 1.00 0.00 H new ATOM 0 HB2 ARG A 32 28.200 -5.498 -10.482 1.00 0.00 H new ATOM 0 HB3 ARG A 32 29.540 -5.036 -9.452 1.00 0.00 H new ATOM 0 HG2 ARG A 32 31.180 -5.713 -11.091 1.00 0.00 H new ATOM 0 HG3 ARG A 32 30.000 -6.620 -12.017 1.00 0.00 H new ATOM 0 HD2 ARG A 32 29.746 -4.721 -13.302 1.00 0.00 H new ATOM 0 HD3 ARG A 32 28.882 -4.029 -11.943 1.00 0.00 H new ATOM 0 HE ARG A 32 31.756 -3.810 -11.433 1.00 0.00 H new ATOM 0 HH11 ARG A 32 31.809 -2.927 -14.264 1.00 0.00 H new ATOM 0 HH12 ARG A 32 31.395 -1.213 -14.162 1.00 0.00 H new ATOM 0 HH21 ARG A 32 30.055 -1.480 -10.929 1.00 0.00 H new ATOM 0 HH22 ARG A 32 30.404 -0.395 -12.278 1.00 0.00 H new ATOM 582 N GLY A 33 30.065 -6.450 -7.395 1.00 0.00 N ATOM 583 CA GLY A 33 30.975 -6.482 -6.212 1.00 0.00 C ATOM 584 C GLY A 33 30.134 -6.340 -4.940 1.00 0.00 C ATOM 585 O GLY A 33 29.690 -5.237 -4.669 1.00 0.00 O ATOM 586 OXT GLY A 33 29.945 -7.336 -4.261 1.00 0.00 O ATOM 0 H GLY A 33 29.334 -5.741 -7.347 1.00 0.00 H new ATOM 0 HA2 GLY A 33 31.535 -7.417 -6.192 1.00 0.00 H new ATOM 0 HA3 GLY A 33 31.704 -5.674 -6.275 1.00 0.00 H new TER 590 GLY A 33