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+ 170:sc= 0.0962 (180deg=0.0793) 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) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 84:sc= 0.182 USER MOD Single : A 21 HIS : no HD1:sc=-0.00435 X(o=-0.0043,f=0) USER MOD Single : A 23 GLN : amide:sc= 0.215 K(o=0.21,f=-3.6!) USER MOD Single : A 30 ASN : amide:sc= 0.00108 X(o=0.0011,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.942 -4.884 -10.253 1.00 0.00 N ATOM 2 CA LYS A 1 -12.517 -3.488 -10.576 1.00 0.00 C ATOM 3 C LYS A 1 -13.316 -2.491 -9.721 1.00 0.00 C ATOM 4 O LYS A 1 -14.369 -2.029 -10.126 1.00 0.00 O ATOM 5 CB LYS A 1 -12.814 -3.307 -12.074 1.00 0.00 C ATOM 6 CG LYS A 1 -12.251 -1.968 -12.569 1.00 0.00 C ATOM 7 CD LYS A 1 -13.133 -1.416 -13.697 1.00 0.00 C ATOM 8 CE LYS A 1 -13.436 0.067 -13.445 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.585 0.689 -14.795 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.528 -5.542 -10.944 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.615 -5.134 -9.298 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.979 -4.949 -10.291 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.463 -3.311 -10.363 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.373 -4.127 -12.641 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.890 -3.343 -12.246 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.209 -1.255 -11.746 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.230 -2.103 -12.926 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.629 -1.535 -14.656 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.063 -1.982 -13.753 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.347 0.185 -12.858 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.631 0.540 -12.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.793 1.702 -14.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.702 0.571 -15.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.364 0.227 -15.306 1.00 0.00 H new ATOM 22 N LEU A 2 -12.815 -2.164 -8.546 1.00 0.00 N ATOM 23 CA LEU A 2 -13.512 -1.199 -7.628 1.00 0.00 C ATOM 24 C LEU A 2 -14.979 -1.611 -7.420 1.00 0.00 C ATOM 25 O LEU A 2 -15.896 -0.937 -7.859 1.00 0.00 O ATOM 26 CB LEU A 2 -13.398 0.173 -8.313 1.00 0.00 C ATOM 27 CG LEU A 2 -12.616 1.147 -7.426 1.00 0.00 C ATOM 28 CD1 LEU A 2 -12.270 2.399 -8.236 1.00 0.00 C ATOM 29 CD2 LEU A 2 -13.464 1.547 -6.213 1.00 0.00 C ATOM 0 H LEU A 2 -11.937 -2.533 -8.180 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.063 -1.180 -6.635 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.898 0.066 -9.276 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.393 0.571 -8.513 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.702 0.664 -7.080 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.713 3.096 -7.609 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.662 2.119 -9.096 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.188 2.875 -8.580 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.901 2.240 -5.588 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.381 2.029 -6.553 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.714 0.658 -5.635 1.00 0.00 H new ATOM 41 N PHE A 3 -15.201 -2.717 -6.750 1.00 0.00 N ATOM 42 CA PHE A 3 -16.601 -3.192 -6.502 1.00 0.00 C ATOM 43 C PHE A 3 -17.202 -2.466 -5.286 1.00 0.00 C ATOM 44 O PHE A 3 -17.597 -3.089 -4.318 1.00 0.00 O ATOM 45 CB PHE A 3 -16.486 -4.698 -6.231 1.00 0.00 C ATOM 46 CG PHE A 3 -16.184 -5.463 -7.504 1.00 0.00 C ATOM 47 CD1 PHE A 3 -16.980 -5.292 -8.646 1.00 0.00 C ATOM 48 CD2 PHE A 3 -15.104 -6.353 -7.536 1.00 0.00 C ATOM 49 CE1 PHE A 3 -16.694 -6.009 -9.814 1.00 0.00 C ATOM 50 CE2 PHE A 3 -14.820 -7.071 -8.705 1.00 0.00 C ATOM 51 CZ PHE A 3 -15.615 -6.898 -9.843 1.00 0.00 C ATOM 0 H PHE A 3 -14.470 -3.314 -6.363 1.00 0.00 H new ATOM 0 HA PHE A 3 -17.255 -2.988 -7.350 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.699 -4.879 -5.499 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -17.416 -5.064 -5.796 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -17.814 -4.607 -8.624 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -14.489 -6.486 -6.658 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -17.307 -5.875 -10.693 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -13.987 -7.758 -8.728 1.00 0.00 H new ATOM 0 HZ PHE A 3 -15.395 -7.451 -10.744 1.00 0.00 H new ATOM 61 N LEU A 4 -17.270 -1.152 -5.347 1.00 0.00 N ATOM 62 CA LEU A 4 -17.836 -0.329 -4.226 1.00 0.00 C ATOM 63 C LEU A 4 -17.206 -0.745 -2.887 1.00 0.00 C ATOM 64 O LEU A 4 -16.063 -0.404 -2.638 1.00 0.00 O ATOM 65 CB LEU A 4 -19.364 -0.545 -4.267 1.00 0.00 C ATOM 66 CG LEU A 4 -20.032 0.279 -5.384 1.00 0.00 C ATOM 67 CD1 LEU A 4 -19.568 1.739 -5.340 1.00 0.00 C ATOM 68 CD2 LEU A 4 -19.697 -0.321 -6.756 1.00 0.00 C ATOM 0 H LEU A 4 -16.949 -0.605 -6.146 1.00 0.00 H new ATOM 0 HA LEU A 4 -17.611 0.732 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -19.577 -1.603 -4.420 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -19.795 -0.269 -3.305 1.00 0.00 H new ATOM 0 HG LEU A 4 -21.110 0.249 -5.226 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -20.054 2.299 -6.139 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -19.833 2.176 -4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -18.487 1.781 -5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -20.175 0.270 -7.538 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -18.617 -0.312 -6.903 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -20.061 -1.347 -6.803 1.00 0.00 H new ATOM 80 N ALA A 5 -17.920 -1.465 -2.038 1.00 0.00 N ATOM 81 CA ALA A 5 -17.363 -1.902 -0.712 1.00 0.00 C ATOM 82 C ALA A 5 -16.835 -0.684 0.050 1.00 0.00 C ATOM 83 O ALA A 5 -15.748 -0.717 0.590 1.00 0.00 O ATOM 84 CB ALA A 5 -16.238 -2.892 -1.053 1.00 0.00 C ATOM 0 H ALA A 5 -18.877 -1.770 -2.214 1.00 0.00 H new ATOM 0 HA ALA A 5 -18.110 -2.370 -0.071 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -15.782 -3.256 -0.132 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -16.650 -3.733 -1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -15.483 -2.390 -1.658 1.00 0.00 H new ATOM 90 N ARG A 6 -17.597 0.400 0.081 1.00 0.00 N ATOM 91 CA ARG A 6 -17.150 1.651 0.787 1.00 0.00 C ATOM 92 C ARG A 6 -15.763 2.054 0.254 1.00 0.00 C ATOM 93 O ARG A 6 -14.946 2.599 0.975 1.00 0.00 O ATOM 94 CB ARG A 6 -17.091 1.305 2.282 1.00 0.00 C ATOM 95 CG ARG A 6 -18.489 1.393 2.904 1.00 0.00 C ATOM 96 CD ARG A 6 -18.572 0.466 4.124 1.00 0.00 C ATOM 97 NE ARG A 6 -17.962 1.226 5.257 1.00 0.00 N ATOM 98 CZ ARG A 6 -17.142 0.628 6.082 1.00 0.00 C ATOM 99 NH1 ARG A 6 -15.864 0.576 5.803 1.00 0.00 N ATOM 100 NH2 ARG A 6 -17.605 0.086 7.180 1.00 0.00 N ATOM 0 H ARG A 6 -18.515 0.466 -0.358 1.00 0.00 H new ATOM 0 HA ARG A 6 -17.827 2.489 0.620 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -16.689 0.300 2.414 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -16.414 1.989 2.794 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -18.702 2.420 3.201 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -19.243 1.111 2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -19.606 0.201 4.343 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -18.035 -0.465 3.944 1.00 0.00 H new ATOM 0 HE ARG A 6 -18.186 2.213 5.387 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -15.512 1.001 4.945 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.221 0.111 6.443 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -18.602 0.131 7.390 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -16.969 -0.381 7.826 1.00 0.00 H new ATOM 114 N LEU A 7 -15.504 1.758 -1.008 1.00 0.00 N ATOM 115 CA LEU A 7 -14.195 2.061 -1.665 1.00 0.00 C ATOM 116 C LEU A 7 -13.033 1.357 -0.928 1.00 0.00 C ATOM 117 O LEU A 7 -11.893 1.775 -1.025 1.00 0.00 O ATOM 118 CB LEU A 7 -14.063 3.587 -1.657 1.00 0.00 C ATOM 119 CG LEU A 7 -13.117 4.026 -2.781 1.00 0.00 C ATOM 120 CD1 LEU A 7 -13.932 4.521 -3.978 1.00 0.00 C ATOM 121 CD2 LEU A 7 -12.211 5.154 -2.280 1.00 0.00 C ATOM 0 H LEU A 7 -16.177 1.302 -1.624 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.154 1.686 -2.688 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.042 4.048 -1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.681 3.924 -0.694 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.505 3.177 -3.086 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.256 4.832 -4.775 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.573 3.717 -4.339 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.548 5.367 -3.674 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.540 5.464 -3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.823 6.002 -1.970 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.625 4.800 -1.432 1.00 0.00 H new ATOM 133 N ILE A 8 -13.317 0.284 -0.204 1.00 0.00 N ATOM 134 CA ILE A 8 -12.245 -0.466 0.538 1.00 0.00 C ATOM 135 C ILE A 8 -11.271 -1.096 -0.470 1.00 0.00 C ATOM 136 O ILE A 8 -10.069 -1.037 -0.289 1.00 0.00 O ATOM 137 CB ILE A 8 -12.986 -1.534 1.372 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.561 -0.869 2.629 1.00 0.00 C ATOM 139 CG2 ILE A 8 -12.038 -2.667 1.789 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.519 -1.827 3.347 1.00 0.00 C ATOM 0 H ILE A 8 -14.255 -0.103 -0.098 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.650 0.176 1.187 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.783 -1.961 0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.751 -0.583 3.300 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.087 0.046 2.356 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.587 -3.404 2.375 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.627 -3.144 0.899 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.225 -2.259 2.390 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.919 -1.342 4.237 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.338 -2.091 2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.981 -2.730 3.637 1.00 0.00 H new ATOM 152 N TRP A 9 -11.790 -1.681 -1.525 1.00 0.00 N ATOM 153 CA TRP A 9 -10.918 -2.313 -2.574 1.00 0.00 C ATOM 154 C TRP A 9 -9.910 -1.275 -3.101 1.00 0.00 C ATOM 155 O TRP A 9 -8.760 -1.593 -3.342 1.00 0.00 O ATOM 156 CB TRP A 9 -11.871 -2.759 -3.697 1.00 0.00 C ATOM 157 CG TRP A 9 -11.684 -4.217 -3.987 1.00 0.00 C ATOM 158 CD1 TRP A 9 -12.032 -5.227 -3.155 1.00 0.00 C ATOM 159 CD2 TRP A 9 -11.114 -4.843 -5.174 1.00 0.00 C ATOM 160 NE1 TRP A 9 -11.712 -6.431 -3.754 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.145 -6.248 -5.000 1.00 0.00 C ATOM 162 CE3 TRP A 9 -10.581 -4.335 -6.372 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -10.662 -7.117 -5.981 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -10.095 -5.206 -7.360 1.00 0.00 C ATOM 165 CH2 TRP A 9 -10.134 -6.592 -7.165 1.00 0.00 C ATOM 0 H TRP A 9 -12.791 -1.749 -1.708 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.348 -3.155 -2.182 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.904 -2.569 -3.404 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.682 -2.175 -4.598 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -12.486 -5.111 -2.182 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -11.875 -7.343 -3.328 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -10.545 -3.268 -6.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -10.696 -8.185 -5.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -9.688 -4.804 -8.276 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -9.756 -7.256 -7.929 1.00 0.00 H new ATOM 176 N TRP A 10 -10.340 -0.042 -3.268 1.00 0.00 N ATOM 177 CA TRP A 10 -9.430 1.040 -3.768 1.00 0.00 C ATOM 178 C TRP A 10 -8.342 1.338 -2.721 1.00 0.00 C ATOM 179 O TRP A 10 -7.164 1.303 -3.024 1.00 0.00 O ATOM 180 CB TRP A 10 -10.339 2.259 -3.972 1.00 0.00 C ATOM 181 CG TRP A 10 -9.641 3.318 -4.768 1.00 0.00 C ATOM 182 CD1 TRP A 10 -9.867 3.575 -6.074 1.00 0.00 C ATOM 183 CD2 TRP A 10 -8.619 4.267 -4.337 1.00 0.00 C ATOM 184 NE1 TRP A 10 -9.055 4.617 -6.475 1.00 0.00 N ATOM 185 CE2 TRP A 10 -8.266 5.079 -5.441 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.971 4.501 -3.114 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -7.305 6.087 -5.332 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -7.005 5.511 -2.998 1.00 0.00 C ATOM 189 CH2 TRP A 10 -6.672 6.303 -4.105 1.00 0.00 C ATOM 0 H TRP A 10 -11.295 0.262 -3.076 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.916 0.762 -4.688 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.252 1.955 -4.485 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.636 2.662 -3.004 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.570 3.050 -6.704 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.040 4.999 -7.421 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.219 3.897 -2.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.053 6.694 -6.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.515 5.679 -2.050 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.927 7.079 -4.010 1.00 0.00 H new ATOM 200 N LEU A 11 -8.734 1.631 -1.497 1.00 0.00 N ATOM 201 CA LEU A 11 -7.729 1.933 -0.420 1.00 0.00 C ATOM 202 C LEU A 11 -6.816 0.721 -0.183 1.00 0.00 C ATOM 203 O LEU A 11 -5.618 0.870 -0.035 1.00 0.00 O ATOM 204 CB LEU A 11 -8.536 2.263 0.847 1.00 0.00 C ATOM 205 CG LEU A 11 -8.045 3.574 1.484 1.00 0.00 C ATOM 206 CD1 LEU A 11 -6.548 3.488 1.801 1.00 0.00 C ATOM 207 CD2 LEU A 11 -8.296 4.749 0.531 1.00 0.00 C ATOM 0 H LEU A 11 -9.708 1.674 -1.198 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.086 2.767 -0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.594 2.349 0.597 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.443 1.448 1.565 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.597 3.733 2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.217 4.424 2.251 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.370 2.668 2.497 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.991 3.311 0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.945 5.672 0.992 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.758 4.582 -0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.363 4.829 0.326 1.00 0.00 H new ATOM 219 N GLN A 12 -7.375 -0.471 -0.158 1.00 0.00 N ATOM 220 CA GLN A 12 -6.547 -1.705 0.055 1.00 0.00 C ATOM 221 C GLN A 12 -5.504 -1.827 -1.069 1.00 0.00 C ATOM 222 O GLN A 12 -4.384 -2.242 -0.835 1.00 0.00 O ATOM 223 CB GLN A 12 -7.536 -2.878 0.012 1.00 0.00 C ATOM 224 CG GLN A 12 -6.943 -4.091 0.739 1.00 0.00 C ATOM 225 CD GLN A 12 -7.939 -4.608 1.783 1.00 0.00 C ATOM 226 OE1 GLN A 12 -8.938 -5.207 1.437 1.00 0.00 O ATOM 227 NE2 GLN A 12 -7.715 -4.405 3.053 1.00 0.00 N ATOM 0 H GLN A 12 -8.374 -0.641 -0.277 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.004 -1.682 1.000 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.477 -2.588 0.479 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.760 -3.138 -1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.712 -4.879 0.022 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.006 -3.815 1.222 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.878 -3.903 3.349 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.377 -4.749 3.749 1.00 0.00 H new ATOM 236 N TYR A 13 -5.871 -1.454 -2.279 1.00 0.00 N ATOM 237 CA TYR A 13 -4.923 -1.523 -3.440 1.00 0.00 C ATOM 238 C TYR A 13 -3.732 -0.581 -3.206 1.00 0.00 C ATOM 239 O TYR A 13 -2.608 -0.900 -3.542 1.00 0.00 O ATOM 240 CB TYR A 13 -5.732 -1.061 -4.662 1.00 0.00 C ATOM 241 CG TYR A 13 -5.631 -2.090 -5.761 1.00 0.00 C ATOM 242 CD1 TYR A 13 -6.510 -3.179 -5.776 1.00 0.00 C ATOM 243 CD2 TYR A 13 -4.660 -1.960 -6.761 1.00 0.00 C ATOM 244 CE1 TYR A 13 -6.420 -4.138 -6.791 1.00 0.00 C ATOM 245 CE2 TYR A 13 -4.570 -2.920 -7.777 1.00 0.00 C ATOM 246 CZ TYR A 13 -5.450 -4.009 -7.792 1.00 0.00 C ATOM 247 OH TYR A 13 -5.359 -4.955 -8.794 1.00 0.00 O ATOM 0 H TYR A 13 -6.799 -1.101 -2.511 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.522 -2.527 -3.577 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.776 -0.914 -4.384 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.358 -0.100 -5.015 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.258 -3.279 -5.004 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.981 -1.120 -6.749 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.099 -4.978 -6.802 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.822 -2.820 -8.549 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.634 -4.713 -9.407 1.00 0.00 H new ATOM 257 N PHE A 14 -3.984 0.573 -2.631 1.00 0.00 N ATOM 258 CA PHE A 14 -2.886 1.555 -2.364 1.00 0.00 C ATOM 259 C PHE A 14 -2.024 1.105 -1.175 1.00 0.00 C ATOM 260 O PHE A 14 -0.838 1.372 -1.151 1.00 0.00 O ATOM 261 CB PHE A 14 -3.586 2.890 -2.081 1.00 0.00 C ATOM 262 CG PHE A 14 -3.701 3.662 -3.375 1.00 0.00 C ATOM 263 CD1 PHE A 14 -4.643 3.280 -4.340 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.860 4.755 -3.614 1.00 0.00 C ATOM 265 CE1 PHE A 14 -4.743 3.991 -5.541 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.962 5.466 -4.815 1.00 0.00 C ATOM 267 CZ PHE A 14 -3.902 5.084 -5.778 1.00 0.00 C ATOM 0 H PHE A 14 -4.911 0.877 -2.334 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.204 1.640 -3.210 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.575 2.715 -1.656 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.021 3.465 -1.347 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.292 2.436 -4.157 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.133 5.050 -2.872 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.469 3.696 -6.285 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.314 6.311 -4.999 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.979 5.633 -6.705 1.00 0.00 H new ATOM 277 N ILE A 15 -2.593 0.423 -0.203 1.00 0.00 N ATOM 278 CA ILE A 15 -1.785 -0.048 0.974 1.00 0.00 C ATOM 279 C ILE A 15 -0.841 -1.178 0.529 1.00 0.00 C ATOM 280 O ILE A 15 0.318 -1.198 0.899 1.00 0.00 O ATOM 281 CB ILE A 15 -2.799 -0.546 2.019 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.618 0.637 2.557 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.064 -1.212 3.189 1.00 0.00 C ATOM 284 CD1 ILE A 15 -4.888 0.120 3.235 1.00 0.00 C ATOM 0 H ILE A 15 -3.581 0.173 -0.174 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.165 0.745 1.392 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.462 -1.269 1.543 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.023 1.210 3.268 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.879 1.312 1.742 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.790 -1.561 3.923 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.485 -2.059 2.820 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.394 -0.490 3.656 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.466 0.962 3.615 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.487 -0.434 2.512 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.617 -0.537 4.062 1.00 0.00 H new ATOM 296 N THR A 16 -1.331 -2.108 -0.269 1.00 0.00 N ATOM 297 CA THR A 16 -0.474 -3.243 -0.760 1.00 0.00 C ATOM 298 C THR A 16 0.659 -2.722 -1.671 1.00 0.00 C ATOM 299 O THR A 16 1.639 -3.408 -1.897 1.00 0.00 O ATOM 300 CB THR A 16 -1.427 -4.177 -1.525 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.426 -4.665 -0.636 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.653 -5.365 -2.103 1.00 0.00 C ATOM 0 H THR A 16 -2.295 -2.128 -0.602 1.00 0.00 H new ATOM 0 HA THR A 16 0.017 -3.766 0.061 1.00 0.00 H new ATOM 0 HB THR A 16 -1.890 -3.618 -2.338 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.152 -4.010 -0.568 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.339 -6.019 -2.642 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.114 -5.001 -2.786 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.183 -5.922 -1.293 1.00 0.00 H new ATOM 310 N ARG A 17 0.538 -1.519 -2.189 1.00 0.00 N ATOM 311 CA ARG A 17 1.604 -0.949 -3.070 1.00 0.00 C ATOM 312 C ARG A 17 2.477 0.017 -2.250 1.00 0.00 C ATOM 313 O ARG A 17 3.683 0.060 -2.416 1.00 0.00 O ATOM 314 CB ARG A 17 0.863 -0.202 -4.186 1.00 0.00 C ATOM 315 CG ARG A 17 0.182 -1.212 -5.111 1.00 0.00 C ATOM 316 CD ARG A 17 0.061 -0.628 -6.522 1.00 0.00 C ATOM 317 NE ARG A 17 0.150 -1.806 -7.432 1.00 0.00 N ATOM 318 CZ ARG A 17 1.263 -2.052 -8.074 1.00 0.00 C ATOM 319 NH1 ARG A 17 2.279 -2.575 -7.434 1.00 0.00 N ATOM 320 NH2 ARG A 17 1.355 -1.773 -9.349 1.00 0.00 N ATOM 0 H ARG A 17 -0.262 -0.905 -2.036 1.00 0.00 H new ATOM 0 HA ARG A 17 2.260 -1.715 -3.482 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.121 0.472 -3.757 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.562 0.413 -4.753 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.757 -2.138 -5.139 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.806 -1.462 -4.726 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.883 -0.099 -6.651 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.858 0.088 -6.723 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.656 -2.419 -7.554 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.200 -2.789 -6.440 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.149 -2.769 -7.930 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.560 -1.365 -9.840 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.222 -1.964 -9.852 1.00 0.00 H new ATOM 334 N ALA A 18 1.865 0.785 -1.371 1.00 0.00 N ATOM 335 CA ALA A 18 2.627 1.758 -0.522 1.00 0.00 C ATOM 336 C ALA A 18 3.644 1.031 0.370 1.00 0.00 C ATOM 337 O ALA A 18 4.778 1.454 0.462 1.00 0.00 O ATOM 338 CB ALA A 18 1.578 2.478 0.333 1.00 0.00 C ATOM 0 H ALA A 18 0.858 0.776 -1.206 1.00 0.00 H new ATOM 0 HA ALA A 18 3.195 2.457 -1.135 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.071 3.205 0.978 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.869 2.991 -0.317 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.047 1.750 0.946 1.00 0.00 H new ATOM 344 N GLU A 19 3.251 -0.048 1.018 1.00 0.00 N ATOM 345 CA GLU A 19 4.206 -0.800 1.903 1.00 0.00 C ATOM 346 C GLU A 19 5.386 -1.339 1.080 1.00 0.00 C ATOM 347 O GLU A 19 6.524 -1.277 1.518 1.00 0.00 O ATOM 348 CB GLU A 19 3.409 -1.952 2.532 1.00 0.00 C ATOM 349 CG GLU A 19 3.716 -2.036 4.034 1.00 0.00 C ATOM 350 CD GLU A 19 5.201 -2.350 4.258 1.00 0.00 C ATOM 351 OE1 GLU A 19 5.569 -3.505 4.121 1.00 0.00 O ATOM 352 OE2 GLU A 19 5.943 -1.429 4.562 1.00 0.00 O ATOM 0 H GLU A 19 2.310 -0.439 0.971 1.00 0.00 H new ATOM 0 HA GLU A 19 4.623 -0.152 2.674 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.341 -1.795 2.378 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.666 -2.893 2.045 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.460 -1.093 4.518 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.101 -2.808 4.495 1.00 0.00 H new ATOM 359 N ALA A 20 5.125 -1.851 -0.107 1.00 0.00 N ATOM 360 CA ALA A 20 6.228 -2.384 -0.975 1.00 0.00 C ATOM 361 C ALA A 20 7.258 -1.273 -1.234 1.00 0.00 C ATOM 362 O ALA A 20 8.448 -1.521 -1.280 1.00 0.00 O ATOM 363 CB ALA A 20 5.558 -2.820 -2.281 1.00 0.00 C ATOM 0 H ALA A 20 4.191 -1.922 -0.511 1.00 0.00 H new ATOM 0 HA ALA A 20 6.755 -3.217 -0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.311 -3.220 -2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.815 -3.589 -2.070 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.071 -1.962 -2.744 1.00 0.00 H new ATOM 369 N HIS A 21 6.798 -0.050 -1.389 1.00 0.00 N ATOM 370 CA HIS A 21 7.724 1.103 -1.628 1.00 0.00 C ATOM 371 C HIS A 21 8.320 1.558 -0.284 1.00 0.00 C ATOM 372 O HIS A 21 9.460 1.978 -0.217 1.00 0.00 O ATOM 373 CB HIS A 21 6.852 2.212 -2.229 1.00 0.00 C ATOM 374 CG HIS A 21 6.644 1.969 -3.700 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.010 2.899 -4.657 1.00 0.00 N ATOM 376 CD2 HIS A 21 6.107 0.911 -4.393 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.692 2.391 -5.861 1.00 0.00 C ATOM 378 NE2 HIS A 21 6.137 1.181 -5.758 1.00 0.00 N ATOM 0 H HIS A 21 5.809 0.198 -1.359 1.00 0.00 H new ATOM 0 HA HIS A 21 8.550 0.845 -2.290 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.889 2.245 -1.719 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.327 3.181 -2.076 1.00 0.00 H new ATOM 0 HD2 HIS A 21 5.720 0.007 -3.946 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.865 2.900 -6.798 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.806 0.584 -6.516 1.00 0.00 H new ATOM 386 N LEU A 22 7.538 1.469 0.776 1.00 0.00 N ATOM 387 CA LEU A 22 7.998 1.878 2.145 1.00 0.00 C ATOM 388 C LEU A 22 9.228 1.075 2.601 1.00 0.00 C ATOM 389 O LEU A 22 9.918 1.490 3.511 1.00 0.00 O ATOM 390 CB LEU A 22 6.808 1.617 3.082 1.00 0.00 C ATOM 391 CG LEU A 22 6.507 2.873 3.909 1.00 0.00 C ATOM 392 CD1 LEU A 22 5.008 3.181 3.858 1.00 0.00 C ATOM 393 CD2 LEU A 22 6.927 2.640 5.363 1.00 0.00 C ATOM 0 H LEU A 22 6.579 1.122 0.744 1.00 0.00 H new ATOM 0 HA LEU A 22 8.303 2.924 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.931 1.336 2.500 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.032 0.781 3.744 1.00 0.00 H new ATOM 0 HG LEU A 22 7.063 3.715 3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.800 4.074 4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.706 3.350 2.824 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.449 2.339 4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.713 3.533 5.951 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.372 1.795 5.771 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.995 2.426 5.403 1.00 0.00 H new ATOM 405 N GLN A 23 9.522 -0.051 1.989 1.00 0.00 N ATOM 406 CA GLN A 23 10.724 -0.841 2.409 1.00 0.00 C ATOM 407 C GLN A 23 11.954 -0.453 1.560 1.00 0.00 C ATOM 408 O GLN A 23 12.848 -1.259 1.367 1.00 0.00 O ATOM 409 CB GLN A 23 10.339 -2.309 2.190 1.00 0.00 C ATOM 410 CG GLN A 23 10.803 -3.141 3.389 1.00 0.00 C ATOM 411 CD GLN A 23 10.584 -4.629 3.108 1.00 0.00 C ATOM 412 OE1 GLN A 23 11.525 -5.398 3.074 1.00 0.00 O ATOM 413 NE2 GLN A 23 9.372 -5.074 2.903 1.00 0.00 N ATOM 0 H GLN A 23 8.984 -0.454 1.222 1.00 0.00 H new ATOM 0 HA GLN A 23 10.998 -0.650 3.447 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.260 -2.399 2.067 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.797 -2.684 1.274 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.858 -2.951 3.588 1.00 0.00 H new ATOM 0 HG3 GLN A 23 10.252 -2.846 4.282 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.581 -4.431 2.931 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.217 -6.065 2.715 1.00 0.00 H new ATOM 422 N VAL A 24 12.001 0.774 1.058 1.00 0.00 N ATOM 423 CA VAL A 24 13.149 1.261 0.217 1.00 0.00 C ATOM 424 C VAL A 24 13.491 0.245 -0.892 1.00 0.00 C ATOM 425 O VAL A 24 14.649 -0.053 -1.127 1.00 0.00 O ATOM 426 CB VAL A 24 14.326 1.480 1.192 1.00 0.00 C ATOM 427 CG1 VAL A 24 15.479 2.195 0.474 1.00 0.00 C ATOM 428 CG2 VAL A 24 13.874 2.347 2.376 1.00 0.00 C ATOM 0 H VAL A 24 11.270 1.470 1.204 1.00 0.00 H new ATOM 0 HA VAL A 24 12.906 2.188 -0.303 1.00 0.00 H new ATOM 0 HB VAL A 24 14.661 0.507 1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 24 16.304 2.345 1.170 1.00 0.00 H new ATOM 0 HG12 VAL A 24 15.818 1.587 -0.365 1.00 0.00 H new ATOM 0 HG13 VAL A 24 15.135 3.162 0.106 1.00 0.00 H new ATOM 0 HG21 VAL A 24 14.711 2.496 3.058 1.00 0.00 H new ATOM 0 HG22 VAL A 24 13.529 3.313 2.008 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.061 1.848 2.903 1.00 0.00 H new ATOM 438 N TRP A 25 12.474 -0.275 -1.564 1.00 0.00 N ATOM 439 CA TRP A 25 12.641 -1.283 -2.679 1.00 0.00 C ATOM 440 C TRP A 25 13.851 -2.223 -2.467 1.00 0.00 C ATOM 441 O TRP A 25 14.652 -2.441 -3.361 1.00 0.00 O ATOM 442 CB TRP A 25 12.747 -0.469 -3.989 1.00 0.00 C ATOM 443 CG TRP A 25 13.885 0.515 -3.963 1.00 0.00 C ATOM 444 CD1 TRP A 25 15.153 0.255 -4.361 1.00 0.00 C ATOM 445 CD2 TRP A 25 13.874 1.907 -3.527 1.00 0.00 C ATOM 446 NE1 TRP A 25 15.919 1.392 -4.192 1.00 0.00 N ATOM 447 CE2 TRP A 25 15.177 2.438 -3.683 1.00 0.00 C ATOM 448 CE3 TRP A 25 12.873 2.749 -3.015 1.00 0.00 C ATOM 449 CZ2 TRP A 25 15.473 3.760 -3.342 1.00 0.00 C ATOM 450 CZ3 TRP A 25 13.165 4.077 -2.673 1.00 0.00 C ATOM 451 CH2 TRP A 25 14.463 4.582 -2.836 1.00 0.00 C ATOM 0 H TRP A 25 11.501 -0.032 -1.377 1.00 0.00 H new ATOM 0 HA TRP A 25 11.786 -1.959 -2.710 1.00 0.00 H new ATOM 0 HB2 TRP A 25 12.880 -1.152 -4.828 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.812 0.065 -4.158 1.00 0.00 H new ATOM 0 HD1 TRP A 25 15.508 -0.689 -4.748 1.00 0.00 H new ATOM 0 HE1 TRP A 25 16.912 1.451 -4.416 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.870 2.370 -2.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 16.475 4.144 -3.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 12.386 4.715 -2.282 1.00 0.00 H new ATOM 0 HH2 TRP A 25 14.682 5.606 -2.571 1.00 0.00 H new ATOM 462 N ILE A 26 13.982 -2.773 -1.279 1.00 0.00 N ATOM 463 CA ILE A 26 15.125 -3.695 -0.965 1.00 0.00 C ATOM 464 C ILE A 26 15.011 -5.041 -1.716 1.00 0.00 C ATOM 465 O ILE A 26 13.985 -5.693 -1.661 1.00 0.00 O ATOM 466 CB ILE A 26 15.089 -3.893 0.567 1.00 0.00 C ATOM 467 CG1 ILE A 26 16.323 -4.689 1.011 1.00 0.00 C ATOM 468 CG2 ILE A 26 13.819 -4.640 1.001 1.00 0.00 C ATOM 469 CD1 ILE A 26 16.479 -4.611 2.534 1.00 0.00 C ATOM 0 H ILE A 26 13.337 -2.620 -0.504 1.00 0.00 H new ATOM 0 HA ILE A 26 16.073 -3.269 -1.293 1.00 0.00 H new ATOM 0 HB ILE A 26 15.088 -2.910 1.037 1.00 0.00 H new ATOM 0 HG12 ILE A 26 16.226 -5.729 0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.215 -4.293 0.525 1.00 0.00 H new ATOM 0 HG21 ILE A 26 13.822 -4.764 2.084 1.00 0.00 H new ATOM 0 HG22 ILE A 26 12.941 -4.067 0.704 1.00 0.00 H new ATOM 0 HG23 ILE A 26 13.792 -5.619 0.523 1.00 0.00 H new ATOM 0 HD11 ILE A 26 17.358 -5.179 2.839 1.00 0.00 H new ATOM 0 HD12 ILE A 26 16.597 -3.570 2.835 1.00 0.00 H new ATOM 0 HD13 ILE A 26 15.593 -5.028 3.012 1.00 0.00 H new ATOM 481 N PRO A 27 16.081 -5.419 -2.390 1.00 0.00 N ATOM 482 CA PRO A 27 16.100 -6.704 -3.149 1.00 0.00 C ATOM 483 C PRO A 27 16.350 -7.889 -2.191 1.00 0.00 C ATOM 484 O PRO A 27 17.209 -7.802 -1.332 1.00 0.00 O ATOM 485 CB PRO A 27 17.263 -6.527 -4.122 1.00 0.00 C ATOM 486 CG PRO A 27 18.173 -5.524 -3.487 1.00 0.00 C ATOM 487 CD PRO A 27 17.361 -4.702 -2.520 1.00 0.00 C ATOM 0 HA PRO A 27 15.160 -6.920 -3.656 1.00 0.00 H new ATOM 0 HB2 PRO A 27 17.779 -7.472 -4.291 1.00 0.00 H new ATOM 0 HB3 PRO A 27 16.912 -6.177 -5.093 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.990 -6.026 -2.968 1.00 0.00 H new ATOM 0 HG3 PRO A 27 18.623 -4.884 -4.246 1.00 0.00 H new ATOM 0 HD2 PRO A 27 17.864 -4.615 -1.557 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.210 -3.689 -2.893 1.00 0.00 H new ATOM 495 N PRO A 28 15.595 -8.957 -2.366 1.00 0.00 N ATOM 496 CA PRO A 28 15.754 -10.159 -1.492 1.00 0.00 C ATOM 497 C PRO A 28 17.066 -10.909 -1.788 1.00 0.00 C ATOM 498 O PRO A 28 17.779 -11.267 -0.871 1.00 0.00 O ATOM 499 CB PRO A 28 14.522 -11.004 -1.815 1.00 0.00 C ATOM 500 CG PRO A 28 14.111 -10.589 -3.191 1.00 0.00 C ATOM 501 CD PRO A 28 14.535 -9.156 -3.370 1.00 0.00 C ATOM 0 HA PRO A 28 15.819 -9.907 -0.434 1.00 0.00 H new ATOM 0 HB2 PRO A 28 14.754 -12.068 -1.778 1.00 0.00 H new ATOM 0 HB3 PRO A 28 13.723 -10.826 -1.095 1.00 0.00 H new ATOM 0 HG2 PRO A 28 14.581 -11.226 -3.941 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.033 -10.690 -3.317 1.00 0.00 H new ATOM 0 HD2 PRO A 28 14.905 -8.975 -4.379 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.702 -8.472 -3.208 1.00 0.00 H new ATOM 509 N LEU A 29 17.387 -11.143 -3.048 1.00 0.00 N ATOM 510 CA LEU A 29 18.653 -11.865 -3.432 1.00 0.00 C ATOM 511 C LEU A 29 18.870 -13.157 -2.613 1.00 0.00 C ATOM 512 O LEU A 29 19.993 -13.504 -2.286 1.00 0.00 O ATOM 513 CB LEU A 29 19.783 -10.846 -3.185 1.00 0.00 C ATOM 514 CG LEU A 29 20.460 -10.439 -4.504 1.00 0.00 C ATOM 515 CD1 LEU A 29 21.167 -11.645 -5.130 1.00 0.00 C ATOM 516 CD2 LEU A 29 19.417 -9.892 -5.486 1.00 0.00 C ATOM 0 H LEU A 29 16.812 -10.858 -3.841 1.00 0.00 H new ATOM 0 HA LEU A 29 18.616 -12.198 -4.469 1.00 0.00 H new ATOM 0 HB2 LEU A 29 19.378 -9.962 -2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 29 20.523 -11.276 -2.510 1.00 0.00 H new ATOM 0 HG LEU A 29 21.195 -9.663 -4.291 1.00 0.00 H new ATOM 0 HD11 LEU A 29 21.642 -11.344 -6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 29 21.924 -12.020 -4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 29 20.438 -12.430 -5.331 1.00 0.00 H new ATOM 0 HD21 LEU A 29 19.908 -9.607 -6.417 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.671 -10.660 -5.690 1.00 0.00 H new ATOM 0 HD23 LEU A 29 18.930 -9.020 -5.051 1.00 0.00 H new ATOM 528 N ASN A 30 17.805 -13.865 -2.284 1.00 0.00 N ATOM 529 CA ASN A 30 17.905 -15.141 -1.488 1.00 0.00 C ATOM 530 C ASN A 30 18.481 -14.908 -0.072 1.00 0.00 C ATOM 531 O ASN A 30 18.885 -15.849 0.587 1.00 0.00 O ATOM 532 CB ASN A 30 18.808 -16.077 -2.302 1.00 0.00 C ATOM 533 CG ASN A 30 18.330 -17.522 -2.144 1.00 0.00 C ATOM 534 OD1 ASN A 30 17.513 -17.989 -2.914 1.00 0.00 O ATOM 535 ND2 ASN A 30 18.801 -18.258 -1.174 1.00 0.00 N ATOM 0 H ASN A 30 16.852 -13.606 -2.540 1.00 0.00 H new ATOM 0 HA ASN A 30 16.915 -15.569 -1.330 1.00 0.00 H new ATOM 0 HB2 ASN A 30 18.790 -15.791 -3.354 1.00 0.00 H new ATOM 0 HB3 ASN A 30 19.840 -15.986 -1.964 1.00 0.00 H new ATOM 0 HD21 ASN A 30 18.484 -19.221 -1.064 1.00 0.00 H new ATOM 0 HD22 ASN A 30 19.486 -17.870 -0.526 1.00 0.00 H new ATOM 542 N VAL A 31 18.515 -13.680 0.400 1.00 0.00 N ATOM 543 CA VAL A 31 19.055 -13.387 1.767 1.00 0.00 C ATOM 544 C VAL A 31 18.212 -12.283 2.423 1.00 0.00 C ATOM 545 O VAL A 31 18.168 -11.160 1.951 1.00 0.00 O ATOM 546 CB VAL A 31 20.523 -12.942 1.594 1.00 0.00 C ATOM 547 CG1 VAL A 31 21.387 -14.139 1.187 1.00 0.00 C ATOM 548 CG2 VAL A 31 20.659 -11.849 0.522 1.00 0.00 C ATOM 0 H VAL A 31 18.187 -12.861 -0.112 1.00 0.00 H new ATOM 0 HA VAL A 31 19.010 -14.264 2.412 1.00 0.00 H new ATOM 0 HB VAL A 31 20.858 -12.539 2.550 1.00 0.00 H new ATOM 0 HG11 VAL A 31 22.421 -13.817 1.067 1.00 0.00 H new ATOM 0 HG12 VAL A 31 21.333 -14.906 1.960 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.022 -14.547 0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 31 21.706 -11.560 0.427 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.300 -12.230 -0.434 1.00 0.00 H new ATOM 0 HG23 VAL A 31 20.068 -10.980 0.811 1.00 0.00 H new ATOM 558 N ARG A 32 17.538 -12.592 3.506 1.00 0.00 N ATOM 559 CA ARG A 32 16.693 -11.565 4.194 1.00 0.00 C ATOM 560 C ARG A 32 17.035 -11.514 5.687 1.00 0.00 C ATOM 561 O ARG A 32 16.601 -12.351 6.461 1.00 0.00 O ATOM 562 CB ARG A 32 15.241 -12.008 3.969 1.00 0.00 C ATOM 563 CG ARG A 32 14.577 -11.109 2.918 1.00 0.00 C ATOM 564 CD ARG A 32 13.175 -10.693 3.386 1.00 0.00 C ATOM 565 NE ARG A 32 13.384 -9.802 4.567 1.00 0.00 N ATOM 566 CZ ARG A 32 13.576 -8.519 4.398 1.00 0.00 C ATOM 567 NH1 ARG A 32 12.548 -7.717 4.279 1.00 0.00 N ATOM 568 NH2 ARG A 32 14.796 -8.049 4.348 1.00 0.00 N ATOM 0 H ARG A 32 17.537 -13.513 3.944 1.00 0.00 H new ATOM 0 HA ARG A 32 16.862 -10.562 3.802 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.216 -13.047 3.640 1.00 0.00 H new ATOM 0 HB3 ARG A 32 14.687 -11.957 4.906 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.189 -10.223 2.747 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.509 -11.638 1.967 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.638 -10.172 2.594 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.579 -11.565 3.655 1.00 0.00 H new ATOM 0 HE ARG A 32 13.377 -10.195 5.508 1.00 0.00 H new ATOM 0 HH11 ARG A 32 11.601 -8.093 4.318 1.00 0.00 H new ATOM 0 HH12 ARG A 32 12.695 -6.716 4.147 1.00 0.00 H new ATOM 0 HH21 ARG A 32 15.591 -8.682 4.441 1.00 0.00 H new ATOM 0 HH22 ARG A 32 14.953 -7.050 4.216 1.00 0.00 H new ATOM 582 N GLY A 33 17.809 -10.537 6.089 1.00 0.00 N ATOM 583 CA GLY A 33 18.196 -10.407 7.525 1.00 0.00 C ATOM 584 C GLY A 33 19.097 -9.184 7.702 1.00 0.00 C ATOM 585 O GLY A 33 18.564 -8.105 7.903 1.00 0.00 O ATOM 586 OXT GLY A 33 20.303 -9.349 7.629 1.00 0.00 O ATOM 0 H GLY A 33 18.192 -9.817 5.476 1.00 0.00 H new ATOM 0 HA2 GLY A 33 17.305 -10.308 8.145 1.00 0.00 H new ATOM 0 HA3 GLY A 33 18.716 -11.306 7.855 1.00 0.00 H new TER 590 GLY A 33