USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 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 Set 1.1: A 16 SER OG : rot -66:sc= 0.888 USER MOD Set 1.2: A 17 ASN : amide:sc= -0.989 K(o=-0.1,f=-4.5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 157:sc= -0.214 (180deg=-0.917) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00941 USER MOD Single : A 21 TYR OH : rot 180:sc= 0.292 USER MOD Single : A 24 ASN : amide:sc= -0.485 K(o=-0.48,f=-7.4!) USER MOD Single : A 25 HIS : no HD1:sc= -0.834! C(o=-0.83!,f=-6.2!) USER MOD Single : A 26 ASN : amide:sc= -0.279 K(o=-0.28,f=-3.8!) USER MOD Single : A 27 THR OG1 : rot -25:sc= 1.17 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.369 X(o=-0.37,f=0) USER MOD Single : A 37 SER OG : rot 45:sc= 0.305 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.207 -15.792 -2.724 1.00 0.00 N ATOM 2 CA GLY A 1 -0.144 -15.260 -2.429 1.00 0.00 C ATOM 3 C GLY A 1 -0.332 -14.974 -0.956 1.00 0.00 C ATOM 4 O GLY A 1 -0.235 -15.880 -0.125 1.00 0.00 O ATOM 0 H1 GLY A 1 1.293 -15.974 -3.744 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.925 -15.097 -2.435 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.353 -16.679 -2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.306 -14.345 -2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.896 -15.978 -2.758 1.00 0.00 H new ATOM 10 N ALA A 2 -0.595 -13.716 -0.627 1.00 0.00 N ATOM 11 CA ALA A 2 -0.813 -13.317 0.757 1.00 0.00 C ATOM 12 C ALA A 2 -2.298 -13.121 1.019 1.00 0.00 C ATOM 13 O ALA A 2 -2.961 -12.357 0.321 1.00 0.00 O ATOM 14 CB ALA A 2 -0.044 -12.042 1.076 1.00 0.00 C ATOM 0 H ALA A 2 -0.663 -12.953 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.444 -14.110 1.408 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.220 -11.761 2.114 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.022 -12.212 0.922 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.382 -11.239 0.420 1.00 0.00 H new ATOM 20 N MET A 3 -2.820 -13.822 2.015 1.00 0.00 N ATOM 21 CA MET A 3 -4.242 -13.763 2.312 1.00 0.00 C ATOM 22 C MET A 3 -4.525 -12.857 3.501 1.00 0.00 C ATOM 23 O MET A 3 -3.816 -12.890 4.511 1.00 0.00 O ATOM 24 CB MET A 3 -4.802 -15.153 2.587 1.00 0.00 C ATOM 25 CG MET A 3 -4.544 -16.149 1.470 1.00 0.00 C ATOM 26 SD MET A 3 -5.374 -17.729 1.740 1.00 0.00 S ATOM 27 CE MET A 3 -7.090 -17.214 1.674 1.00 0.00 C ATOM 0 H MET A 3 -2.283 -14.435 2.628 1.00 0.00 H new ATOM 0 HA MET A 3 -4.735 -13.348 1.433 1.00 0.00 H new ATOM 0 HB2 MET A 3 -4.365 -15.535 3.510 1.00 0.00 H new ATOM 0 HB3 MET A 3 -5.877 -15.076 2.751 1.00 0.00 H new ATOM 0 HG2 MET A 3 -4.880 -15.724 0.525 1.00 0.00 H new ATOM 0 HG3 MET A 3 -3.471 -16.318 1.380 1.00 0.00 H new ATOM 0 HE1 MET A 3 -7.716 -18.068 1.415 1.00 0.00 H new ATOM 0 HE2 MET A 3 -7.391 -16.825 2.647 1.00 0.00 H new ATOM 0 HE3 MET A 3 -7.208 -16.436 0.920 1.00 0.00 H new ATOM 37 N GLY A 4 -5.569 -12.056 3.370 1.00 0.00 N ATOM 38 CA GLY A 4 -5.971 -11.171 4.432 1.00 0.00 C ATOM 39 C GLY A 4 -6.009 -9.727 3.993 1.00 0.00 C ATOM 40 O GLY A 4 -6.613 -9.389 2.973 1.00 0.00 O ATOM 0 H GLY A 4 -6.150 -12.006 2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.957 -11.465 4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.281 -11.276 5.269 1.00 0.00 H new ATOM 44 N PRO A 5 -5.385 -8.857 4.789 1.00 0.00 N ATOM 45 CA PRO A 5 -5.190 -7.444 4.468 1.00 0.00 C ATOM 46 C PRO A 5 -4.204 -7.237 3.323 1.00 0.00 C ATOM 47 O PRO A 5 -3.993 -8.119 2.491 1.00 0.00 O ATOM 48 CB PRO A 5 -4.617 -6.843 5.762 1.00 0.00 C ATOM 49 CG PRO A 5 -4.776 -7.889 6.809 1.00 0.00 C ATOM 50 CD PRO A 5 -4.826 -9.198 6.095 1.00 0.00 C ATOM 0 HA PRO A 5 -6.121 -6.981 4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.568 -6.574 5.636 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.149 -5.932 6.037 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.944 -7.863 7.513 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.687 -7.726 7.385 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.835 -9.642 6.003 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.451 -9.919 6.623 1.00 0.00 H new ATOM 58 N LEU A 6 -3.624 -6.051 3.284 1.00 0.00 N ATOM 59 CA LEU A 6 -2.545 -5.742 2.348 1.00 0.00 C ATOM 60 C LEU A 6 -1.384 -6.725 2.520 1.00 0.00 C ATOM 61 O LEU A 6 -1.299 -7.427 3.533 1.00 0.00 O ATOM 62 CB LEU A 6 -2.053 -4.305 2.562 1.00 0.00 C ATOM 63 CG LEU A 6 -2.854 -3.209 1.856 1.00 0.00 C ATOM 64 CD1 LEU A 6 -2.783 -3.407 0.346 1.00 0.00 C ATOM 65 CD2 LEU A 6 -4.303 -3.208 2.328 1.00 0.00 C ATOM 0 H LEU A 6 -3.882 -5.275 3.894 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.932 -5.837 1.334 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.055 -4.097 3.632 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.017 -4.243 2.228 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.418 -2.242 2.107 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.355 -2.624 -0.151 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.744 -3.359 0.021 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.199 -4.380 0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.853 -2.421 1.813 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.758 -4.173 2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.335 -3.029 3.403 1.00 0.00 H new ATOM 77 N PRO A 7 -0.467 -6.786 1.538 1.00 0.00 N ATOM 78 CA PRO A 7 0.686 -7.669 1.618 1.00 0.00 C ATOM 79 C PRO A 7 1.554 -7.277 2.802 1.00 0.00 C ATOM 80 O PRO A 7 1.559 -6.114 3.191 1.00 0.00 O ATOM 81 CB PRO A 7 1.433 -7.444 0.298 1.00 0.00 C ATOM 82 CG PRO A 7 0.524 -6.646 -0.570 1.00 0.00 C ATOM 83 CD PRO A 7 -0.462 -5.968 0.321 1.00 0.00 C ATOM 0 HA PRO A 7 0.411 -8.714 1.759 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.371 -6.915 0.468 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.684 -8.394 -0.173 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.089 -5.913 -1.146 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.014 -7.290 -1.287 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.167 -4.940 0.533 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.451 -5.928 -0.136 1.00 0.00 H new ATOM 91 N PRO A 8 2.275 -8.243 3.393 1.00 0.00 N ATOM 92 CA PRO A 8 3.073 -8.039 4.611 1.00 0.00 C ATOM 93 C PRO A 8 3.817 -6.703 4.665 1.00 0.00 C ATOM 94 O PRO A 8 4.896 -6.550 4.086 1.00 0.00 O ATOM 95 CB PRO A 8 4.057 -9.200 4.554 1.00 0.00 C ATOM 96 CG PRO A 8 3.278 -10.299 3.925 1.00 0.00 C ATOM 97 CD PRO A 8 2.365 -9.644 2.921 1.00 0.00 C ATOM 0 HA PRO A 8 2.442 -8.009 5.499 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.939 -8.948 3.965 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.406 -9.477 5.549 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.939 -11.017 3.440 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.705 -10.848 4.673 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.772 -9.701 1.912 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.386 -10.123 2.897 1.00 0.00 H new ATOM 105 N GLY A 9 3.228 -5.742 5.368 1.00 0.00 N ATOM 106 CA GLY A 9 3.860 -4.452 5.553 1.00 0.00 C ATOM 107 C GLY A 9 3.157 -3.324 4.819 1.00 0.00 C ATOM 108 O GLY A 9 3.370 -2.156 5.127 1.00 0.00 O ATOM 0 H GLY A 9 2.316 -5.837 5.816 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.889 -4.220 6.618 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.893 -4.510 5.211 1.00 0.00 H new ATOM 112 N TRP A 10 2.310 -3.668 3.862 1.00 0.00 N ATOM 113 CA TRP A 10 1.659 -2.672 3.017 1.00 0.00 C ATOM 114 C TRP A 10 0.362 -2.152 3.630 1.00 0.00 C ATOM 115 O TRP A 10 -0.142 -2.698 4.611 1.00 0.00 O ATOM 116 CB TRP A 10 1.371 -3.247 1.629 1.00 0.00 C ATOM 117 CG TRP A 10 2.608 -3.509 0.823 1.00 0.00 C ATOM 118 CD1 TRP A 10 3.310 -4.675 0.770 1.00 0.00 C ATOM 119 CD2 TRP A 10 3.285 -2.590 -0.043 1.00 0.00 C ATOM 120 NE1 TRP A 10 4.387 -4.541 -0.071 1.00 0.00 N ATOM 121 CE2 TRP A 10 4.395 -3.269 -0.583 1.00 0.00 C ATOM 122 CE3 TRP A 10 3.062 -1.263 -0.417 1.00 0.00 C ATOM 123 CZ2 TRP A 10 5.278 -2.664 -1.473 1.00 0.00 C ATOM 124 CZ3 TRP A 10 3.942 -0.663 -1.298 1.00 0.00 C ATOM 125 CH2 TRP A 10 5.037 -1.364 -1.820 1.00 0.00 C ATOM 0 H TRP A 10 2.055 -4.632 3.648 1.00 0.00 H new ATOM 0 HA TRP A 10 2.351 -1.834 2.931 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.814 -4.177 1.738 1.00 0.00 H new ATOM 0 HB3 TRP A 10 0.731 -2.554 1.083 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.056 -5.575 1.311 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.070 -5.269 -0.281 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.217 -0.716 -0.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.123 -3.203 -1.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.783 0.365 -1.589 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.704 -0.868 -2.510 1.00 0.00 H new ATOM 136 N GLU A 11 -0.159 -1.078 3.039 1.00 0.00 N ATOM 137 CA GLU A 11 -1.434 -0.502 3.426 1.00 0.00 C ATOM 138 C GLU A 11 -1.941 0.398 2.312 1.00 0.00 C ATOM 139 O GLU A 11 -1.151 0.960 1.552 1.00 0.00 O ATOM 140 CB GLU A 11 -1.291 0.319 4.704 1.00 0.00 C ATOM 141 CG GLU A 11 -2.603 0.886 5.207 1.00 0.00 C ATOM 142 CD GLU A 11 -2.433 1.798 6.410 1.00 0.00 C ATOM 143 OE1 GLU A 11 -1.331 2.362 6.588 1.00 0.00 O ATOM 144 OE2 GLU A 11 -3.397 1.947 7.190 1.00 0.00 O ATOM 0 H GLU A 11 0.299 -0.584 2.273 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.140 -1.313 3.605 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.853 -0.307 5.481 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.595 1.138 4.524 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.085 1.441 4.402 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.270 0.065 5.472 1.00 0.00 H new ATOM 151 N LYS A 12 -3.247 0.531 2.219 1.00 0.00 N ATOM 152 CA LYS A 12 -3.852 1.414 1.245 1.00 0.00 C ATOM 153 C LYS A 12 -4.142 2.756 1.895 1.00 0.00 C ATOM 154 O LYS A 12 -5.118 2.910 2.629 1.00 0.00 O ATOM 155 CB LYS A 12 -5.119 0.781 0.684 1.00 0.00 C ATOM 156 CG LYS A 12 -4.856 -0.559 0.042 1.00 0.00 C ATOM 157 CD LYS A 12 -6.139 -1.260 -0.320 1.00 0.00 C ATOM 158 CE LYS A 12 -6.758 -0.657 -1.565 1.00 0.00 C ATOM 159 NZ LYS A 12 -7.974 -1.394 -1.990 1.00 0.00 N ATOM 0 H LYS A 12 -3.914 0.035 2.810 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.166 1.575 0.414 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.847 0.660 1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.563 1.452 -0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.250 -0.422 -0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.279 -1.183 0.724 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.944 -2.320 -0.484 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.842 -1.190 0.510 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.013 0.386 -1.375 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.027 -0.664 -2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.368 -0.951 -2.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.726 -2.383 -2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.681 -1.365 -1.228 1.00 0.00 H new ATOM 173 N ARG A 13 -3.275 3.712 1.634 1.00 0.00 N ATOM 174 CA ARG A 13 -3.313 4.995 2.307 1.00 0.00 C ATOM 175 C ARG A 13 -3.827 6.095 1.396 1.00 0.00 C ATOM 176 O ARG A 13 -3.819 5.964 0.167 1.00 0.00 O ATOM 177 CB ARG A 13 -1.935 5.346 2.812 1.00 0.00 C ATOM 178 CG ARG A 13 -1.521 4.476 3.951 1.00 0.00 C ATOM 179 CD ARG A 13 -0.903 5.324 5.018 1.00 0.00 C ATOM 180 NE ARG A 13 0.310 6.013 4.573 1.00 0.00 N ATOM 181 CZ ARG A 13 1.248 6.488 5.397 1.00 0.00 C ATOM 182 NH1 ARG A 13 1.156 6.288 6.707 1.00 0.00 N ATOM 183 NH2 ARG A 13 2.277 7.164 4.902 1.00 0.00 N ATOM 0 H ARG A 13 -2.524 3.622 0.950 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.004 4.912 3.146 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.215 5.248 2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.919 6.389 3.128 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.384 3.942 4.349 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.810 3.724 3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.631 6.063 5.354 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.664 4.698 5.878 1.00 0.00 H new ATOM 0 HE ARG A 13 0.447 6.138 3.570 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.366 5.769 7.089 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.876 6.653 7.330 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.349 7.319 3.896 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.996 7.529 5.527 1.00 0.00 H new ATOM 197 N THR A 14 -4.259 7.179 2.006 1.00 0.00 N ATOM 198 CA THR A 14 -4.797 8.312 1.284 1.00 0.00 C ATOM 199 C THR A 14 -3.788 9.455 1.242 1.00 0.00 C ATOM 200 O THR A 14 -3.114 9.739 2.232 1.00 0.00 O ATOM 201 CB THR A 14 -6.099 8.788 1.950 1.00 0.00 C ATOM 202 OG1 THR A 14 -5.966 8.714 3.379 1.00 0.00 O ATOM 203 CG2 THR A 14 -7.279 7.936 1.501 1.00 0.00 C ATOM 0 H THR A 14 -4.247 7.299 3.019 1.00 0.00 H new ATOM 0 HA THR A 14 -5.008 8.000 0.261 1.00 0.00 H new ATOM 0 HB THR A 14 -6.283 9.820 1.651 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.796 9.019 3.801 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.189 8.291 1.985 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.391 8.010 0.419 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.103 6.896 1.777 1.00 0.00 H new ATOM 211 N ASP A 15 -3.680 10.097 0.090 1.00 0.00 N ATOM 212 CA ASP A 15 -2.728 11.182 -0.104 1.00 0.00 C ATOM 213 C ASP A 15 -3.419 12.534 0.084 1.00 0.00 C ATOM 214 O ASP A 15 -4.610 12.594 0.399 1.00 0.00 O ATOM 215 CB ASP A 15 -2.094 11.077 -1.495 1.00 0.00 C ATOM 216 CG ASP A 15 -0.903 11.999 -1.698 1.00 0.00 C ATOM 217 OD1 ASP A 15 0.225 11.607 -1.345 1.00 0.00 O ATOM 218 OD2 ASP A 15 -1.098 13.125 -2.202 1.00 0.00 O ATOM 0 H ASP A 15 -4.245 9.884 -0.732 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.937 11.102 0.642 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.777 10.048 -1.663 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.850 11.305 -2.247 1.00 0.00 H new ATOM 223 N SER A 16 -2.668 13.596 -0.139 1.00 0.00 N ATOM 224 CA SER A 16 -3.110 14.961 0.113 1.00 0.00 C ATOM 225 C SER A 16 -4.381 15.318 -0.658 1.00 0.00 C ATOM 226 O SER A 16 -5.393 15.687 -0.066 1.00 0.00 O ATOM 227 CB SER A 16 -1.983 15.914 -0.258 1.00 0.00 C ATOM 228 OG SER A 16 -1.526 15.676 -1.585 1.00 0.00 O ATOM 0 H SER A 16 -1.718 13.537 -0.506 1.00 0.00 H new ATOM 0 HA SER A 16 -3.354 15.050 1.172 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.329 16.944 -0.169 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.156 15.794 0.442 1.00 0.00 H new ATOM 0 HG SER A 16 -1.113 14.789 -1.634 1.00 0.00 H new ATOM 234 N ASN A 17 -4.332 15.183 -1.975 1.00 0.00 N ATOM 235 CA ASN A 17 -5.440 15.594 -2.833 1.00 0.00 C ATOM 236 C ASN A 17 -6.504 14.506 -2.938 1.00 0.00 C ATOM 237 O ASN A 17 -7.313 14.502 -3.869 1.00 0.00 O ATOM 238 CB ASN A 17 -4.930 15.959 -4.228 1.00 0.00 C ATOM 239 CG ASN A 17 -4.044 14.883 -4.825 1.00 0.00 C ATOM 240 OD1 ASN A 17 -4.525 13.931 -5.439 1.00 0.00 O ATOM 241 ND2 ASN A 17 -2.739 15.033 -4.655 1.00 0.00 N ATOM 0 H ASN A 17 -3.535 14.791 -2.477 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.898 16.471 -2.376 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.780 16.132 -4.888 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.373 16.894 -4.174 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.092 14.345 -5.040 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.381 15.837 -4.139 1.00 0.00 H new ATOM 248 N GLY A 18 -6.510 13.592 -1.981 1.00 0.00 N ATOM 249 CA GLY A 18 -7.501 12.534 -1.978 1.00 0.00 C ATOM 250 C GLY A 18 -7.105 11.360 -2.848 1.00 0.00 C ATOM 251 O GLY A 18 -7.916 10.470 -3.113 1.00 0.00 O ATOM 0 H GLY A 18 -5.847 13.563 -1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.654 12.188 -0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.454 12.933 -2.325 1.00 0.00 H new ATOM 255 N ARG A 19 -5.864 11.368 -3.319 1.00 0.00 N ATOM 256 CA ARG A 19 -5.330 10.246 -4.065 1.00 0.00 C ATOM 257 C ARG A 19 -5.223 9.024 -3.162 1.00 0.00 C ATOM 258 O ARG A 19 -5.252 9.147 -1.940 1.00 0.00 O ATOM 259 CB ARG A 19 -3.967 10.602 -4.629 1.00 0.00 C ATOM 260 CG ARG A 19 -3.928 10.554 -6.130 1.00 0.00 C ATOM 261 CD ARG A 19 -2.820 11.421 -6.659 1.00 0.00 C ATOM 262 NE ARG A 19 -2.743 11.383 -8.117 1.00 0.00 N ATOM 263 CZ ARG A 19 -1.877 12.091 -8.845 1.00 0.00 C ATOM 264 NH1 ARG A 19 -1.002 12.893 -8.255 1.00 0.00 N ATOM 265 NH2 ARG A 19 -1.885 11.985 -10.166 1.00 0.00 N ATOM 0 H ARG A 19 -5.211 12.142 -3.195 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.003 10.014 -4.890 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.690 11.602 -4.295 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.222 9.914 -4.228 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.783 9.526 -6.463 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.883 10.888 -6.535 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.976 12.449 -6.331 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.870 11.093 -6.237 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.395 10.774 -8.612 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.988 12.972 -7.238 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.343 13.431 -8.818 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.552 11.364 -10.624 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.224 12.525 -10.725 1.00 0.00 H new ATOM 279 N VAL A 20 -5.111 7.853 -3.751 1.00 0.00 N ATOM 280 CA VAL A 20 -4.920 6.640 -2.974 1.00 0.00 C ATOM 281 C VAL A 20 -3.674 5.908 -3.446 1.00 0.00 C ATOM 282 O VAL A 20 -3.458 5.734 -4.647 1.00 0.00 O ATOM 283 CB VAL A 20 -6.147 5.700 -3.035 1.00 0.00 C ATOM 284 CG1 VAL A 20 -7.294 6.262 -2.207 1.00 0.00 C ATOM 285 CG2 VAL A 20 -6.594 5.475 -4.470 1.00 0.00 C ATOM 0 H VAL A 20 -5.148 7.712 -4.760 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.796 6.939 -1.933 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.852 4.738 -2.616 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.148 5.587 -2.263 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.978 6.363 -1.169 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.579 7.240 -2.596 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.458 4.811 -4.482 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.864 6.430 -4.921 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.781 5.023 -5.038 1.00 0.00 H new ATOM 295 N TYR A 21 -2.844 5.509 -2.500 1.00 0.00 N ATOM 296 CA TYR A 21 -1.597 4.835 -2.819 1.00 0.00 C ATOM 297 C TYR A 21 -1.349 3.703 -1.831 1.00 0.00 C ATOM 298 O TYR A 21 -2.087 3.542 -0.861 1.00 0.00 O ATOM 299 CB TYR A 21 -0.426 5.826 -2.800 1.00 0.00 C ATOM 300 CG TYR A 21 -0.094 6.371 -1.427 1.00 0.00 C ATOM 301 CD1 TYR A 21 0.798 5.705 -0.600 1.00 0.00 C ATOM 302 CD2 TYR A 21 -0.656 7.557 -0.966 1.00 0.00 C ATOM 303 CE1 TYR A 21 1.117 6.194 0.647 1.00 0.00 C ATOM 304 CE2 TYR A 21 -0.339 8.053 0.285 1.00 0.00 C ATOM 305 CZ TYR A 21 0.549 7.369 1.084 1.00 0.00 C ATOM 306 OH TYR A 21 0.866 7.849 2.332 1.00 0.00 O ATOM 0 H TYR A 21 -3.010 5.640 -1.502 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.674 4.417 -3.823 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.458 5.334 -3.206 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.660 6.660 -3.462 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.251 4.786 -0.940 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.349 8.097 -1.594 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.810 5.658 1.279 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.786 8.972 0.634 1.00 0.00 H new ATOM 0 HH TYR A 21 0.384 8.687 2.492 1.00 0.00 H new ATOM 316 N PHE A 22 -0.309 2.931 -2.077 1.00 0.00 N ATOM 317 CA PHE A 22 0.006 1.787 -1.244 1.00 0.00 C ATOM 318 C PHE A 22 1.345 2.002 -0.554 1.00 0.00 C ATOM 319 O PHE A 22 2.365 2.223 -1.208 1.00 0.00 O ATOM 320 CB PHE A 22 0.026 0.518 -2.096 1.00 0.00 C ATOM 321 CG PHE A 22 -1.249 0.301 -2.855 1.00 0.00 C ATOM 322 CD1 PHE A 22 -1.459 0.921 -4.077 1.00 0.00 C ATOM 323 CD2 PHE A 22 -2.241 -0.515 -2.344 1.00 0.00 C ATOM 324 CE1 PHE A 22 -2.635 0.730 -4.772 1.00 0.00 C ATOM 325 CE2 PHE A 22 -3.419 -0.710 -3.037 1.00 0.00 C ATOM 326 CZ PHE A 22 -3.616 -0.088 -4.252 1.00 0.00 C ATOM 0 H PHE A 22 0.337 3.077 -2.853 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.759 1.674 -0.476 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.856 0.573 -2.800 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.210 -0.342 -1.452 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.693 1.561 -4.490 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.093 -1.005 -1.393 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.787 1.220 -5.722 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.187 -1.350 -2.627 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.537 -0.241 -4.795 1.00 0.00 H new ATOM 336 N VAL A 23 1.331 1.960 0.768 1.00 0.00 N ATOM 337 CA VAL A 23 2.523 2.240 1.549 1.00 0.00 C ATOM 338 C VAL A 23 3.037 0.971 2.221 1.00 0.00 C ATOM 339 O VAL A 23 2.258 0.126 2.631 1.00 0.00 O ATOM 340 CB VAL A 23 2.240 3.318 2.627 1.00 0.00 C ATOM 341 CG1 VAL A 23 1.549 2.725 3.850 1.00 0.00 C ATOM 342 CG2 VAL A 23 3.523 4.041 3.018 1.00 0.00 C ATOM 0 H VAL A 23 0.506 1.734 1.323 1.00 0.00 H new ATOM 0 HA VAL A 23 3.284 2.617 0.866 1.00 0.00 H new ATOM 0 HB VAL A 23 1.557 4.047 2.192 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.368 3.512 4.583 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.599 2.281 3.552 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.185 1.958 4.291 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.301 4.793 3.775 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.238 3.322 3.419 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.950 4.526 2.140 1.00 0.00 H new ATOM 352 N ASN A 24 4.345 0.822 2.298 1.00 0.00 N ATOM 353 CA ASN A 24 4.939 -0.262 3.063 1.00 0.00 C ATOM 354 C ASN A 24 5.530 0.300 4.344 1.00 0.00 C ATOM 355 O ASN A 24 6.504 1.043 4.309 1.00 0.00 O ATOM 356 CB ASN A 24 6.022 -0.980 2.252 1.00 0.00 C ATOM 357 CG ASN A 24 6.584 -2.186 2.986 1.00 0.00 C ATOM 358 OD1 ASN A 24 7.533 -2.068 3.762 1.00 0.00 O ATOM 359 ND2 ASN A 24 6.009 -3.355 2.738 1.00 0.00 N ATOM 0 H ASN A 24 5.018 1.437 1.841 1.00 0.00 H new ATOM 0 HA ASN A 24 4.165 -0.991 3.302 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.606 -1.300 1.297 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.830 -0.283 2.031 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.351 -4.199 3.197 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.225 -3.410 2.088 1.00 0.00 H new ATOM 366 N HIS A 25 4.926 -0.052 5.472 1.00 0.00 N ATOM 367 CA HIS A 25 5.301 0.512 6.765 1.00 0.00 C ATOM 368 C HIS A 25 6.720 0.113 7.152 1.00 0.00 C ATOM 369 O HIS A 25 7.451 0.902 7.747 1.00 0.00 O ATOM 370 CB HIS A 25 4.343 0.039 7.865 1.00 0.00 C ATOM 371 CG HIS A 25 2.891 0.251 7.573 1.00 0.00 C ATOM 372 ND1 HIS A 25 1.987 -0.788 7.500 1.00 0.00 N ATOM 373 CD2 HIS A 25 2.175 1.382 7.361 1.00 0.00 C ATOM 374 CE1 HIS A 25 0.785 -0.308 7.256 1.00 0.00 C ATOM 375 NE2 HIS A 25 0.871 1.004 7.168 1.00 0.00 N ATOM 0 H HIS A 25 4.167 -0.732 5.518 1.00 0.00 H new ATOM 0 HA HIS A 25 5.245 1.596 6.668 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.512 -1.023 8.040 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.592 0.558 8.791 1.00 0.00 H new ATOM 0 HD2 HIS A 25 2.559 2.391 7.347 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -0.118 -0.891 7.147 1.00 0.00 H new ATOM 0 HE2 HIS A 25 0.092 1.637 6.986 1.00 0.00 H new ATOM 384 N ASN A 26 7.094 -1.113 6.809 1.00 0.00 N ATOM 385 CA ASN A 26 8.369 -1.683 7.232 1.00 0.00 C ATOM 386 C ASN A 26 9.556 -0.891 6.689 1.00 0.00 C ATOM 387 O ASN A 26 10.334 -0.324 7.454 1.00 0.00 O ATOM 388 CB ASN A 26 8.481 -3.146 6.794 1.00 0.00 C ATOM 389 CG ASN A 26 7.392 -4.030 7.378 1.00 0.00 C ATOM 390 OD1 ASN A 26 6.258 -3.598 7.590 1.00 0.00 O ATOM 391 ND2 ASN A 26 7.728 -5.281 7.649 1.00 0.00 N ATOM 0 H ASN A 26 6.528 -1.737 6.234 1.00 0.00 H new ATOM 0 HA ASN A 26 8.396 -1.629 8.320 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.437 -3.197 5.706 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.455 -3.535 7.093 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.039 -5.920 8.046 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.676 -5.607 7.461 1.00 0.00 H new ATOM 398 N THR A 27 9.691 -0.845 5.372 1.00 0.00 N ATOM 399 CA THR A 27 10.829 -0.180 4.756 1.00 0.00 C ATOM 400 C THR A 27 10.439 1.181 4.167 1.00 0.00 C ATOM 401 O THR A 27 11.230 1.825 3.474 1.00 0.00 O ATOM 402 CB THR A 27 11.487 -1.075 3.674 1.00 0.00 C ATOM 403 OG1 THR A 27 12.554 -0.371 3.022 1.00 0.00 O ATOM 404 CG2 THR A 27 10.473 -1.539 2.639 1.00 0.00 C ATOM 0 H THR A 27 9.031 -1.258 4.713 1.00 0.00 H new ATOM 0 HA THR A 27 11.562 -0.005 5.544 1.00 0.00 H new ATOM 0 HB THR A 27 11.887 -1.955 4.178 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.396 0.594 3.085 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.970 -2.164 1.897 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.689 -2.114 3.131 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.033 -0.672 2.147 1.00 0.00 H new ATOM 412 N ARG A 28 9.207 1.601 4.455 1.00 0.00 N ATOM 413 CA ARG A 28 8.710 2.928 4.084 1.00 0.00 C ATOM 414 C ARG A 28 8.732 3.158 2.571 1.00 0.00 C ATOM 415 O ARG A 28 9.145 4.217 2.096 1.00 0.00 O ATOM 416 CB ARG A 28 9.505 4.013 4.812 1.00 0.00 C ATOM 417 CG ARG A 28 9.287 4.002 6.319 1.00 0.00 C ATOM 418 CD ARG A 28 7.880 4.433 6.682 1.00 0.00 C ATOM 419 NE ARG A 28 7.617 4.308 8.114 1.00 0.00 N ATOM 420 CZ ARG A 28 6.890 5.168 8.818 1.00 0.00 C ATOM 421 NH1 ARG A 28 6.400 6.263 8.242 1.00 0.00 N ATOM 422 NH2 ARG A 28 6.671 4.941 10.106 1.00 0.00 N ATOM 0 H ARG A 28 8.524 1.030 4.953 1.00 0.00 H new ATOM 0 HA ARG A 28 7.666 2.983 4.394 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.566 3.879 4.603 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.223 4.989 4.417 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.473 3.000 6.707 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.007 4.667 6.796 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.728 5.468 6.375 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.162 3.828 6.128 1.00 0.00 H new ATOM 0 HE ARG A 28 8.018 3.509 8.605 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.582 6.445 7.255 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.842 6.920 8.787 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.060 4.110 10.551 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.113 5.598 10.652 1.00 0.00 H new ATOM 436 N ILE A 29 8.263 2.170 1.822 1.00 0.00 N ATOM 437 CA ILE A 29 8.200 2.274 0.370 1.00 0.00 C ATOM 438 C ILE A 29 6.806 2.706 -0.066 1.00 0.00 C ATOM 439 O ILE A 29 5.805 2.200 0.432 1.00 0.00 O ATOM 440 CB ILE A 29 8.569 0.933 -0.312 1.00 0.00 C ATOM 441 CG1 ILE A 29 10.017 0.547 0.013 1.00 0.00 C ATOM 442 CG2 ILE A 29 8.365 1.010 -1.822 1.00 0.00 C ATOM 443 CD1 ILE A 29 11.042 1.582 -0.406 1.00 0.00 C ATOM 0 H ILE A 29 7.920 1.285 2.196 1.00 0.00 H new ATOM 0 HA ILE A 29 8.928 3.024 0.060 1.00 0.00 H new ATOM 0 HB ILE A 29 7.905 0.162 0.080 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.105 0.378 1.086 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.249 -0.398 -0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.632 0.055 -2.274 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.320 1.234 -2.037 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.997 1.796 -2.235 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.040 1.234 -0.141 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.985 1.735 -1.484 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.839 2.523 0.105 1.00 0.00 H new ATOM 455 N THR A 30 6.747 3.660 -0.976 1.00 0.00 N ATOM 456 CA THR A 30 5.484 4.153 -1.491 1.00 0.00 C ATOM 457 C THR A 30 5.271 3.689 -2.932 1.00 0.00 C ATOM 458 O THR A 30 6.107 3.943 -3.799 1.00 0.00 O ATOM 459 CB THR A 30 5.443 5.690 -1.430 1.00 0.00 C ATOM 460 OG1 THR A 30 5.747 6.127 -0.098 1.00 0.00 O ATOM 461 CG2 THR A 30 4.079 6.222 -1.844 1.00 0.00 C ATOM 0 H THR A 30 7.568 4.113 -1.377 1.00 0.00 H new ATOM 0 HA THR A 30 4.684 3.750 -0.870 1.00 0.00 H new ATOM 0 HB THR A 30 6.186 6.079 -2.126 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.722 7.106 -0.061 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.082 7.311 -1.791 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.861 5.909 -2.865 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.316 5.828 -1.173 1.00 0.00 H new ATOM 469 N GLN A 31 4.169 2.993 -3.180 1.00 0.00 N ATOM 470 CA GLN A 31 3.851 2.523 -4.522 1.00 0.00 C ATOM 471 C GLN A 31 2.450 2.956 -4.921 1.00 0.00 C ATOM 472 O GLN A 31 1.588 3.192 -4.078 1.00 0.00 O ATOM 473 CB GLN A 31 4.004 1.000 -4.611 1.00 0.00 C ATOM 474 CG GLN A 31 3.460 0.381 -5.872 1.00 0.00 C ATOM 475 CD GLN A 31 3.825 -1.078 -6.043 1.00 0.00 C ATOM 476 OE1 GLN A 31 3.985 -1.560 -7.165 1.00 0.00 O ATOM 477 NE2 GLN A 31 3.950 -1.792 -4.943 1.00 0.00 N ATOM 0 H GLN A 31 3.481 2.742 -2.470 1.00 0.00 H new ATOM 0 HA GLN A 31 4.555 2.973 -5.222 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.062 0.750 -4.528 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.502 0.548 -3.756 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.374 0.477 -5.874 1.00 0.00 H new ATOM 0 HG3 GLN A 31 3.831 0.942 -6.730 1.00 0.00 H new ATOM 0 HE21 GLN A 31 3.809 -1.355 -4.032 1.00 0.00 H new ATOM 0 HE22 GLN A 31 4.188 -2.782 -5.002 1.00 0.00 H new ATOM 486 N TRP A 32 2.250 3.070 -6.217 1.00 0.00 N ATOM 487 CA TRP A 32 1.011 3.583 -6.774 1.00 0.00 C ATOM 488 C TRP A 32 0.098 2.450 -7.241 1.00 0.00 C ATOM 489 O TRP A 32 -1.124 2.548 -7.140 1.00 0.00 O ATOM 490 CB TRP A 32 1.354 4.531 -7.923 1.00 0.00 C ATOM 491 CG TRP A 32 0.175 4.997 -8.714 1.00 0.00 C ATOM 492 CD1 TRP A 32 -0.208 4.540 -9.936 1.00 0.00 C ATOM 493 CD2 TRP A 32 -0.770 6.006 -8.341 1.00 0.00 C ATOM 494 NE1 TRP A 32 -1.334 5.207 -10.357 1.00 0.00 N ATOM 495 CE2 TRP A 32 -1.699 6.114 -9.394 1.00 0.00 C ATOM 496 CE3 TRP A 32 -0.918 6.832 -7.223 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -2.765 7.008 -9.356 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -1.976 7.720 -7.189 1.00 0.00 C ATOM 499 CH2 TRP A 32 -2.885 7.803 -8.251 1.00 0.00 C ATOM 0 H TRP A 32 2.943 2.809 -6.918 1.00 0.00 H new ATOM 0 HA TRP A 32 0.462 4.125 -6.004 1.00 0.00 H new ATOM 0 HB2 TRP A 32 1.871 5.401 -7.518 1.00 0.00 H new ATOM 0 HB3 TRP A 32 2.051 4.030 -8.595 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.298 3.766 -10.494 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.819 5.053 -11.241 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -0.219 6.777 -6.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -3.472 7.071 -10.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -2.104 8.361 -6.329 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -3.699 8.511 -8.196 1.00 0.00 H new ATOM 510 N GLU A 33 0.688 1.375 -7.742 1.00 0.00 N ATOM 511 CA GLU A 33 -0.081 0.248 -8.240 1.00 0.00 C ATOM 512 C GLU A 33 -0.389 -0.752 -7.127 1.00 0.00 C ATOM 513 O GLU A 33 0.358 -0.864 -6.152 1.00 0.00 O ATOM 514 CB GLU A 33 0.674 -0.432 -9.376 1.00 0.00 C ATOM 515 CG GLU A 33 0.715 0.400 -10.646 1.00 0.00 C ATOM 516 CD GLU A 33 1.380 -0.324 -11.794 1.00 0.00 C ATOM 517 OE1 GLU A 33 0.742 -1.228 -12.379 1.00 0.00 O ATOM 518 OE2 GLU A 33 2.530 0.013 -12.125 1.00 0.00 O ATOM 0 H GLU A 33 1.699 1.261 -7.814 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.032 0.623 -8.617 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.694 -0.641 -9.053 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.205 -1.392 -9.593 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.302 0.670 -10.932 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.249 1.330 -10.450 1.00 0.00 H new ATOM 525 N ASP A 34 -1.500 -1.468 -7.286 1.00 0.00 N ATOM 526 CA ASP A 34 -1.970 -2.423 -6.282 1.00 0.00 C ATOM 527 C ASP A 34 -1.063 -3.651 -6.227 1.00 0.00 C ATOM 528 O ASP A 34 -0.873 -4.344 -7.232 1.00 0.00 O ATOM 529 CB ASP A 34 -3.408 -2.855 -6.591 1.00 0.00 C ATOM 530 CG ASP A 34 -4.107 -3.504 -5.406 1.00 0.00 C ATOM 531 OD1 ASP A 34 -3.560 -4.469 -4.830 1.00 0.00 O ATOM 532 OD2 ASP A 34 -5.218 -3.047 -5.051 1.00 0.00 O ATOM 0 H ASP A 34 -2.098 -1.404 -8.110 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.944 -1.929 -5.311 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.981 -1.985 -6.910 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.399 -3.555 -7.427 1.00 0.00 H new ATOM 537 N PRO A 35 -0.487 -3.929 -5.047 1.00 0.00 N ATOM 538 CA PRO A 35 0.432 -5.053 -4.838 1.00 0.00 C ATOM 539 C PRO A 35 -0.256 -6.415 -4.875 1.00 0.00 C ATOM 540 O PRO A 35 0.402 -7.442 -5.047 1.00 0.00 O ATOM 541 CB PRO A 35 0.986 -4.808 -3.426 1.00 0.00 C ATOM 542 CG PRO A 35 0.622 -3.405 -3.094 1.00 0.00 C ATOM 543 CD PRO A 35 -0.661 -3.155 -3.815 1.00 0.00 C ATOM 0 HA PRO A 35 1.183 -5.088 -5.627 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.554 -5.506 -2.709 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.066 -4.950 -3.398 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.502 -3.273 -2.019 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.397 -2.710 -3.416 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.523 -3.495 -3.240 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -0.812 -2.095 -4.019 1.00 0.00 H new ATOM 551 N ARG A 36 -1.569 -6.435 -4.710 1.00 0.00 N ATOM 552 CA ARG A 36 -2.287 -7.693 -4.597 1.00 0.00 C ATOM 553 C ARG A 36 -2.812 -8.174 -5.942 1.00 0.00 C ATOM 554 O ARG A 36 -4.021 -8.229 -6.177 1.00 0.00 O ATOM 555 CB ARG A 36 -3.406 -7.576 -3.582 1.00 0.00 C ATOM 556 CG ARG A 36 -2.905 -7.681 -2.154 1.00 0.00 C ATOM 557 CD ARG A 36 -3.958 -7.259 -1.166 1.00 0.00 C ATOM 558 NE ARG A 36 -5.120 -8.148 -1.164 1.00 0.00 N ATOM 559 CZ ARG A 36 -6.249 -7.881 -0.507 1.00 0.00 C ATOM 560 NH1 ARG A 36 -6.390 -6.719 0.115 1.00 0.00 N ATOM 561 NH2 ARG A 36 -7.238 -8.767 -0.479 1.00 0.00 N ATOM 0 H ARG A 36 -2.155 -5.602 -4.652 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.580 -8.445 -4.247 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.916 -6.622 -3.716 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.142 -8.359 -3.765 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.603 -8.708 -1.948 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.019 -7.057 -2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.523 -7.234 -0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.282 -6.245 -1.398 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.063 -9.018 -1.693 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.636 -6.032 0.090 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.252 -6.511 0.619 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.137 -9.659 -0.962 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.099 -8.555 0.026 1.00 0.00 H new ATOM 575 N SER A 37 -1.891 -8.521 -6.822 1.00 0.00 N ATOM 576 CA SER A 37 -2.239 -9.104 -8.101 1.00 0.00 C ATOM 577 C SER A 37 -1.904 -10.593 -8.094 1.00 0.00 C ATOM 578 O SER A 37 -0.716 -10.938 -8.262 1.00 0.00 O ATOM 579 CB SER A 37 -1.501 -8.377 -9.230 1.00 0.00 C ATOM 580 OG SER A 37 -0.116 -8.243 -8.937 1.00 0.00 O ATOM 581 OXT SER A 37 -2.824 -11.415 -7.880 1.00 0.00 O ATOM 0 H SER A 37 -0.889 -8.407 -6.671 1.00 0.00 H new ATOM 0 HA SER A 37 -3.310 -8.992 -8.273 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.626 -8.927 -10.163 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.941 -7.391 -9.379 1.00 0.00 H new ATOM 0 HG SER A 37 0.229 -9.093 -8.593 1.00 0.00 H new TER 587 SER A 37