USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 23 ASN : amide:sc= -1.19 K(o=-0.91,f=-5.6!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0.284 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -161:sc= -0.0981 (180deg=-0.557) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.169 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -2.41 K(o=-2.4,f=-0.96) USER MOD Single : A 27 ASN : amide:sc= -0.218 K(o=-0.22,f=-2.1!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 1.36 K(o=1.4,f=-8.3!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LYS A 3 -8.575 4.369 -5.402 1.00 1.00 N ATOM 22 CA LYS A 3 -9.456 3.202 -5.555 1.00 1.00 C ATOM 23 C LYS A 3 -9.264 2.213 -4.397 1.00 1.00 C ATOM 24 O LYS A 3 -9.632 1.045 -4.506 1.00 1.00 O ATOM 25 CB LYS A 3 -9.181 2.538 -6.918 1.00 1.00 C ATOM 26 CG LYS A 3 -10.435 1.833 -7.455 1.00 1.00 C ATOM 27 CD LYS A 3 -10.145 0.821 -8.567 1.00 1.00 C ATOM 28 CE LYS A 3 -9.394 1.431 -9.754 1.00 1.00 C ATOM 29 NZ LYS A 3 -9.640 0.679 -10.999 1.00 1.00 N ATOM 0 HA LYS A 3 -10.496 3.526 -5.525 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -8.850 3.292 -7.633 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -8.370 1.817 -6.817 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -10.934 1.322 -6.632 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -11.130 2.584 -7.832 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -9.558 -0.001 -8.158 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -11.086 0.397 -8.919 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -9.704 2.467 -9.887 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -8.325 1.443 -9.541 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -9.116 1.121 -11.781 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -9.321 -0.304 -10.880 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -10.657 0.689 -11.215 1.00 1.00 H new ATOM 43 N LEU A 4 -8.577 2.639 -3.336 1.00 1.00 N ATOM 44 CA LEU A 4 -7.965 1.774 -2.336 1.00 1.00 C ATOM 45 C LEU A 4 -9.034 1.143 -1.425 1.00 1.00 C ATOM 46 O LEU A 4 -9.623 1.876 -0.623 1.00 1.00 O ATOM 47 CB LEU A 4 -6.941 2.601 -1.544 1.00 1.00 C ATOM 48 CG LEU A 4 -5.582 2.705 -2.248 1.00 1.00 C ATOM 49 CD1 LEU A 4 -4.735 3.789 -1.613 1.00 1.00 C ATOM 50 CD2 LEU A 4 -4.797 1.403 -2.113 1.00 1.00 C ATOM 0 H LEU A 4 -8.428 3.630 -3.146 1.00 1.00 H new ATOM 0 HA LEU A 4 -7.450 0.944 -2.820 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -7.338 3.603 -1.383 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.801 2.151 -0.561 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.785 2.928 -3.296 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -3.775 3.848 -2.126 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -5.249 4.747 -1.694 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.571 3.553 -0.562 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.837 1.502 -2.620 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -4.629 1.187 -1.058 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -5.363 0.588 -2.564 1.00 1.00 H new ATOM 62 N PRO A 5 -9.317 -0.172 -1.518 1.00 1.00 N ATOM 63 CA PRO A 5 -10.160 -0.904 -0.570 1.00 1.00 C ATOM 64 C PRO A 5 -9.459 -1.055 0.784 1.00 1.00 C ATOM 65 O PRO A 5 -8.239 -0.948 0.828 1.00 1.00 O ATOM 66 CB PRO A 5 -10.325 -2.312 -1.159 1.00 1.00 C ATOM 67 CG PRO A 5 -9.739 -2.248 -2.565 1.00 1.00 C ATOM 68 CD PRO A 5 -8.713 -1.137 -2.416 1.00 1.00 C ATOM 0 HA PRO A 5 -11.103 -0.378 -0.420 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -9.804 -3.053 -0.552 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.375 -2.603 -1.186 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -9.281 -3.192 -2.862 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -10.495 -2.011 -3.314 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.777 -1.519 -2.010 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -8.481 -0.685 -3.380 1.00 1.00 H new ATOM 76 N PRO A 6 -10.152 -1.444 1.865 1.00 1.00 N ATOM 77 CA PRO A 6 -9.472 -1.934 3.061 1.00 1.00 C ATOM 78 C PRO A 6 -8.642 -3.186 2.733 1.00 1.00 C ATOM 79 O PRO A 6 -8.896 -3.866 1.737 1.00 1.00 O ATOM 80 CB PRO A 6 -10.593 -2.237 4.052 1.00 1.00 C ATOM 81 CG PRO A 6 -11.771 -2.593 3.149 1.00 1.00 C ATOM 82 CD PRO A 6 -11.581 -1.681 1.943 1.00 1.00 C ATOM 0 HA PRO A 6 -8.767 -1.211 3.470 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -10.331 -3.061 4.716 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -10.815 -1.377 4.684 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -11.755 -3.645 2.864 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.725 -2.412 3.643 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.952 -2.151 1.032 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -12.129 -0.747 2.066 1.00 1.00 H new ATOM 90 N GLY A 7 -7.663 -3.508 3.582 1.00 1.00 N ATOM 91 CA GLY A 7 -6.875 -4.730 3.468 1.00 1.00 C ATOM 92 C GLY A 7 -5.424 -4.517 3.041 1.00 1.00 C ATOM 93 O GLY A 7 -4.875 -5.332 2.302 1.00 1.00 O ATOM 0 H GLY A 7 -7.396 -2.921 4.372 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -6.885 -5.243 4.430 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -7.358 -5.391 2.749 1.00 1.00 H new ATOM 97 N TRP A 8 -4.803 -3.406 3.445 1.00 1.00 N ATOM 98 CA TRP A 8 -3.507 -2.990 2.939 1.00 1.00 C ATOM 99 C TRP A 8 -2.549 -2.710 4.088 1.00 1.00 C ATOM 100 O TRP A 8 -2.903 -1.994 5.028 1.00 1.00 O ATOM 101 CB TRP A 8 -3.695 -1.742 2.092 1.00 1.00 C ATOM 102 CG TRP A 8 -4.462 -1.933 0.823 1.00 1.00 C ATOM 103 CD1 TRP A 8 -5.735 -2.370 0.697 1.00 1.00 C ATOM 104 CD2 TRP A 8 -4.002 -1.732 -0.540 1.00 1.00 C ATOM 105 NE1 TRP A 8 -6.100 -2.356 -0.617 1.00 1.00 N ATOM 106 CE2 TRP A 8 -5.080 -1.945 -1.431 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.771 -1.405 -1.119 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.950 -1.787 -2.812 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.593 -1.365 -2.515 1.00 1.00 C ATOM 110 CH2 TRP A 8 -3.691 -1.527 -3.372 1.00 1.00 C ATOM 0 H TRP A 8 -5.195 -2.769 4.139 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.078 -3.788 2.333 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.204 -0.989 2.694 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -2.712 -1.341 1.845 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.368 -2.683 1.514 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -7.026 -2.621 -0.954 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -1.933 -1.177 -0.477 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -5.819 -1.865 -3.449 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.607 -1.209 -2.927 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -3.569 -1.453 -4.443 1.00 1.00 H new ATOM 121 N GLU A 9 -1.313 -3.198 3.985 1.00 1.00 N ATOM 122 CA GLU A 9 -0.441 -3.410 5.137 1.00 1.00 C ATOM 123 C GLU A 9 0.938 -2.753 4.995 1.00 1.00 C ATOM 124 O GLU A 9 1.918 -3.225 5.571 1.00 1.00 O ATOM 125 CB GLU A 9 -0.396 -4.915 5.439 1.00 1.00 C ATOM 126 CG GLU A 9 -0.365 -5.207 6.947 1.00 1.00 C ATOM 127 CD GLU A 9 -1.004 -6.563 7.233 1.00 1.00 C ATOM 128 OE1 GLU A 9 -0.388 -7.600 6.896 1.00 1.00 O ATOM 129 OE2 GLU A 9 -2.161 -6.606 7.719 1.00 1.00 O ATOM 0 H GLU A 9 -0.888 -3.458 3.095 1.00 1.00 H new ATOM 0 HA GLU A 9 -0.859 -2.896 6.002 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -1.267 -5.398 4.996 1.00 1.00 H new ATOM 0 HB3 GLU A 9 0.485 -5.351 4.969 1.00 1.00 H new ATOM 0 HG2 GLU A 9 0.664 -5.199 7.306 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -0.897 -4.424 7.488 1.00 1.00 H new ATOM 136 N LYS A 10 0.984 -1.624 4.270 1.00 1.00 N ATOM 137 CA LYS A 10 2.026 -0.584 4.328 1.00 1.00 C ATOM 138 C LYS A 10 3.439 -1.189 4.361 1.00 1.00 C ATOM 139 O LYS A 10 4.114 -1.220 5.397 1.00 1.00 O ATOM 140 CB LYS A 10 1.754 0.339 5.532 1.00 1.00 C ATOM 141 CG LYS A 10 0.527 1.267 5.477 1.00 1.00 C ATOM 142 CD LYS A 10 -0.805 0.614 5.075 1.00 1.00 C ATOM 143 CE LYS A 10 -2.018 1.440 5.492 1.00 1.00 C ATOM 144 NZ LYS A 10 -2.366 1.265 6.914 1.00 1.00 N ATOM 0 H LYS A 10 0.257 -1.399 3.591 1.00 1.00 H new ATOM 0 HA LYS A 10 1.984 0.013 3.417 1.00 1.00 H new ATOM 0 HB2 LYS A 10 1.656 -0.289 6.417 1.00 1.00 H new ATOM 0 HB3 LYS A 10 2.636 0.962 5.679 1.00 1.00 H new ATOM 0 HG2 LYS A 10 0.401 1.725 6.458 1.00 1.00 H new ATOM 0 HG3 LYS A 10 0.739 2.072 4.774 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -0.823 0.471 3.995 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.871 -0.375 5.529 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -1.818 2.494 5.298 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -2.872 1.159 4.876 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -3.196 1.848 7.143 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -2.584 0.265 7.097 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.563 1.558 7.507 1.00 1.00 H new ATOM 158 N ARG A 11 3.844 -1.690 3.197 1.00 1.00 N ATOM 159 CA ARG A 11 5.122 -2.336 2.920 1.00 1.00 C ATOM 160 C ARG A 11 6.213 -1.278 2.855 1.00 1.00 C ATOM 161 O ARG A 11 5.923 -0.097 3.013 1.00 1.00 O ATOM 162 CB ARG A 11 5.030 -3.048 1.562 1.00 1.00 C ATOM 163 CG ARG A 11 5.798 -4.375 1.544 1.00 1.00 C ATOM 164 CD ARG A 11 4.846 -5.506 1.927 1.00 1.00 C ATOM 165 NE ARG A 11 5.558 -6.751 2.228 1.00 1.00 N ATOM 166 CZ ARG A 11 5.947 -7.691 1.367 1.00 1.00 C ATOM 167 NH1 ARG A 11 5.786 -7.525 0.057 1.00 1.00 N ATOM 168 NH2 ARG A 11 6.498 -8.800 1.833 1.00 1.00 N ATOM 0 H ARG A 11 3.249 -1.653 2.369 1.00 1.00 H new ATOM 0 HA ARG A 11 5.355 -3.055 3.705 1.00 1.00 H new ATOM 0 HB2 ARG A 11 3.983 -3.234 1.323 1.00 1.00 H new ATOM 0 HB3 ARG A 11 5.423 -2.393 0.784 1.00 1.00 H new ATOM 0 HG2 ARG A 11 6.216 -4.554 0.554 1.00 1.00 H new ATOM 0 HG3 ARG A 11 6.635 -4.335 2.241 1.00 1.00 H new ATOM 0 HD2 ARG A 11 4.259 -5.206 2.795 1.00 1.00 H new ATOM 0 HD3 ARG A 11 4.144 -5.679 1.112 1.00 1.00 H new ATOM 0 HE ARG A 11 5.782 -6.917 3.209 1.00 1.00 H new ATOM 0 HH11 ARG A 11 5.360 -6.670 -0.300 1.00 1.00 H new ATOM 0 HH12 ARG A 11 6.088 -8.253 -0.590 1.00 1.00 H new ATOM 0 HH21 ARG A 11 6.620 -8.926 2.838 1.00 1.00 H new ATOM 0 HH22 ARG A 11 6.801 -9.529 1.187 1.00 1.00 H new ATOM 182 N MET A 12 7.435 -1.659 2.482 1.00 1.00 N ATOM 183 CA MET A 12 8.408 -0.709 1.968 1.00 1.00 C ATOM 184 C MET A 12 8.947 -1.193 0.629 1.00 1.00 C ATOM 185 O MET A 12 9.174 -2.389 0.437 1.00 1.00 O ATOM 186 CB MET A 12 9.538 -0.480 2.975 1.00 1.00 C ATOM 187 CG MET A 12 9.054 0.259 4.228 1.00 1.00 C ATOM 188 SD MET A 12 10.322 0.512 5.499 1.00 1.00 S ATOM 189 CE MET A 12 10.668 -1.218 5.916 1.00 1.00 C ATOM 0 H MET A 12 7.770 -2.621 2.528 1.00 1.00 H new ATOM 0 HA MET A 12 7.914 0.250 1.814 1.00 1.00 H new ATOM 0 HB2 MET A 12 9.966 -1.440 3.264 1.00 1.00 H new ATOM 0 HB3 MET A 12 10.334 0.094 2.501 1.00 1.00 H new ATOM 0 HG2 MET A 12 8.659 1.230 3.930 1.00 1.00 H new ATOM 0 HG3 MET A 12 8.227 -0.300 4.666 1.00 1.00 H new ATOM 0 HE1 MET A 12 11.158 -1.267 6.889 1.00 1.00 H new ATOM 0 HE2 MET A 12 9.733 -1.778 5.952 1.00 1.00 H new ATOM 0 HE3 MET A 12 11.321 -1.651 5.159 1.00 1.00 H new ATOM 199 N SER A 13 9.173 -0.266 -0.302 1.00 1.00 N ATOM 200 CA SER A 13 9.968 -0.462 -1.487 1.00 1.00 C ATOM 201 C SER A 13 11.438 -0.336 -1.075 1.00 1.00 C ATOM 202 O SER A 13 11.993 0.763 -1.174 1.00 1.00 O ATOM 203 CB SER A 13 9.604 0.644 -2.487 1.00 1.00 C ATOM 204 OG SER A 13 8.279 0.546 -2.964 1.00 1.00 O ATOM 0 H SER A 13 8.786 0.676 -0.237 1.00 1.00 H new ATOM 0 HA SER A 13 9.791 -1.436 -1.944 1.00 1.00 H new ATOM 0 HB2 SER A 13 9.742 1.615 -2.011 1.00 1.00 H new ATOM 0 HB3 SER A 13 10.292 0.602 -3.332 1.00 1.00 H new ATOM 0 HG SER A 13 8.103 1.276 -3.594 1.00 1.00 H new ATOM 210 N ARG A 14 12.091 -1.424 -0.638 1.00 1.00 N ATOM 211 CA ARG A 14 13.536 -1.391 -0.350 1.00 1.00 C ATOM 212 C ARG A 14 14.326 -0.889 -1.564 1.00 1.00 C ATOM 213 O ARG A 14 15.370 -0.264 -1.400 1.00 1.00 O ATOM 214 CB ARG A 14 14.041 -2.769 0.127 1.00 1.00 C ATOM 215 CG ARG A 14 15.513 -2.720 0.580 1.00 1.00 C ATOM 216 CD ARG A 14 16.000 -3.996 1.279 1.00 1.00 C ATOM 217 NE ARG A 14 15.555 -4.081 2.683 1.00 1.00 N ATOM 218 CZ ARG A 14 16.178 -3.569 3.754 1.00 1.00 C ATOM 219 NH1 ARG A 14 17.246 -2.792 3.633 1.00 1.00 N ATOM 220 NH2 ARG A 14 15.722 -3.828 4.974 1.00 1.00 N ATOM 0 H ARG A 14 11.649 -2.329 -0.477 1.00 1.00 H new ATOM 0 HA ARG A 14 13.701 -0.685 0.464 1.00 1.00 H new ATOM 0 HB2 ARG A 14 13.419 -3.117 0.952 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.934 -3.493 -0.680 1.00 1.00 H new ATOM 0 HG2 ARG A 14 16.143 -2.533 -0.290 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.645 -1.876 1.257 1.00 1.00 H new ATOM 0 HD2 ARG A 14 15.635 -4.866 0.733 1.00 1.00 H new ATOM 0 HD3 ARG A 14 17.089 -4.031 1.244 1.00 1.00 H new ATOM 0 HE ARG A 14 14.683 -4.581 2.857 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.613 -2.570 2.708 1.00 1.00 H new ATOM 0 HH12 ARG A 14 17.700 -2.416 4.465 1.00 1.00 H new ATOM 0 HH21 ARG A 14 14.898 -4.416 5.096 1.00 1.00 H new ATOM 0 HH22 ARG A 14 16.196 -3.439 5.789 1.00 1.00 H new ATOM 234 N SER A 15 13.776 -1.099 -2.758 1.00 1.00 N ATOM 235 CA SER A 15 14.212 -0.615 -4.051 1.00 1.00 C ATOM 236 C SER A 15 14.623 0.864 -4.019 1.00 1.00 C ATOM 237 O SER A 15 15.674 1.210 -4.562 1.00 1.00 O ATOM 238 CB SER A 15 13.064 -0.856 -5.055 1.00 1.00 C ATOM 239 OG SER A 15 12.204 -1.921 -4.644 1.00 1.00 O ATOM 0 H SER A 15 12.934 -1.668 -2.844 1.00 1.00 H new ATOM 0 HA SER A 15 15.106 -1.159 -4.354 1.00 1.00 H new ATOM 0 HB2 SER A 15 12.481 0.058 -5.164 1.00 1.00 H new ATOM 0 HB3 SER A 15 13.482 -1.086 -6.035 1.00 1.00 H new ATOM 0 HG SER A 15 11.491 -2.039 -5.306 1.00 1.00 H new ATOM 245 N SER A 16 13.817 1.732 -3.397 1.00 1.00 N ATOM 246 CA SER A 16 13.948 3.181 -3.525 1.00 1.00 C ATOM 247 C SER A 16 13.785 3.945 -2.210 1.00 1.00 C ATOM 248 O SER A 16 14.185 5.108 -2.134 1.00 1.00 O ATOM 249 CB SER A 16 12.894 3.681 -4.513 1.00 1.00 C ATOM 250 OG SER A 16 13.024 3.072 -5.784 1.00 1.00 O ATOM 0 H SER A 16 13.052 1.443 -2.788 1.00 1.00 H new ATOM 0 HA SER A 16 14.964 3.371 -3.870 1.00 1.00 H new ATOM 0 HB2 SER A 16 11.900 3.479 -4.115 1.00 1.00 H new ATOM 0 HB3 SER A 16 12.981 4.762 -4.619 1.00 1.00 H new ATOM 0 HG SER A 16 12.331 3.418 -6.385 1.00 1.00 H new ATOM 256 N GLY A 17 13.205 3.342 -1.172 1.00 1.00 N ATOM 257 CA GLY A 17 12.721 4.080 -0.017 1.00 1.00 C ATOM 258 C GLY A 17 11.361 4.685 -0.337 1.00 1.00 C ATOM 259 O GLY A 17 11.284 5.824 -0.790 1.00 1.00 O ATOM 0 H GLY A 17 13.060 2.334 -1.113 1.00 1.00 H new ATOM 0 HA2 GLY A 17 12.643 3.418 0.845 1.00 1.00 H new ATOM 0 HA3 GLY A 17 13.428 4.866 0.248 1.00 1.00 H new ATOM 263 N ARG A 18 10.292 3.916 -0.134 1.00 1.00 N ATOM 264 CA ARG A 18 8.894 4.350 -0.045 1.00 1.00 C ATOM 265 C ARG A 18 8.182 3.368 0.846 1.00 1.00 C ATOM 266 O ARG A 18 8.694 2.269 1.074 1.00 1.00 O ATOM 267 CB ARG A 18 8.175 4.350 -1.412 1.00 1.00 C ATOM 268 CG ARG A 18 8.285 5.649 -2.221 1.00 1.00 C ATOM 269 CD ARG A 18 9.315 5.559 -3.353 1.00 1.00 C ATOM 270 NE ARG A 18 10.286 6.654 -3.265 1.00 1.00 N ATOM 271 CZ ARG A 18 10.172 7.873 -3.793 1.00 1.00 C ATOM 272 NH1 ARG A 18 9.132 8.213 -4.545 1.00 1.00 N ATOM 273 NH2 ARG A 18 11.119 8.761 -3.538 1.00 1.00 N ATOM 0 H ARG A 18 10.383 2.907 -0.020 1.00 1.00 H new ATOM 0 HA ARG A 18 8.878 5.371 0.336 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.576 3.534 -2.013 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.119 4.135 -1.247 1.00 1.00 H new ATOM 0 HG2 ARG A 18 7.310 5.893 -2.642 1.00 1.00 H new ATOM 0 HG3 ARG A 18 8.557 6.466 -1.553 1.00 1.00 H new ATOM 0 HD2 ARG A 18 9.834 4.602 -3.302 1.00 1.00 H new ATOM 0 HD3 ARG A 18 8.807 5.595 -4.316 1.00 1.00 H new ATOM 0 HE ARG A 18 11.141 6.463 -2.743 1.00 1.00 H new ATOM 0 HH11 ARG A 18 8.394 7.534 -4.732 1.00 1.00 H new ATOM 0 HH12 ARG A 18 9.071 9.153 -4.936 1.00 1.00 H new ATOM 0 HH21 ARG A 18 11.912 8.506 -2.950 1.00 1.00 H new ATOM 0 HH22 ARG A 18 11.056 9.701 -3.930 1.00 1.00 H new ATOM 287 N VAL A 19 6.971 3.729 1.246 1.00 1.00 N ATOM 288 CA VAL A 19 6.063 2.888 1.978 1.00 1.00 C ATOM 289 C VAL A 19 4.908 2.593 1.028 1.00 1.00 C ATOM 290 O VAL A 19 3.857 3.236 1.090 1.00 1.00 O ATOM 291 CB VAL A 19 5.761 3.562 3.334 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.882 4.818 3.314 1.00 1.00 C ATOM 293 CG2 VAL A 19 5.111 2.587 4.330 1.00 1.00 C ATOM 0 H VAL A 19 6.588 4.655 1.057 1.00 1.00 H new ATOM 0 HA VAL A 19 6.443 1.911 2.278 1.00 1.00 H new ATOM 0 HB VAL A 19 6.760 3.876 3.638 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.751 5.187 4.331 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.361 5.587 2.708 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.909 4.574 2.888 1.00 1.00 H new ATOM 0 HG21 VAL A 19 4.916 3.103 5.270 1.00 1.00 H new ATOM 0 HG22 VAL A 19 4.172 2.217 3.917 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.783 1.748 4.510 1.00 1.00 H new ATOM 303 N TYR A 20 5.115 1.683 0.062 1.00 1.00 N ATOM 304 CA TYR A 20 3.986 1.344 -0.786 1.00 1.00 C ATOM 305 C TYR A 20 2.962 0.618 0.058 1.00 1.00 C ATOM 306 O TYR A 20 3.293 -0.188 0.928 1.00 1.00 O ATOM 307 CB TYR A 20 4.295 0.544 -2.051 1.00 1.00 C ATOM 308 CG TYR A 20 4.589 -0.929 -1.896 1.00 1.00 C ATOM 309 CD1 TYR A 20 5.899 -1.364 -1.717 1.00 1.00 C ATOM 310 CD2 TYR A 20 3.569 -1.871 -2.069 1.00 1.00 C ATOM 311 CE1 TYR A 20 6.187 -2.742 -1.763 1.00 1.00 C ATOM 312 CE2 TYR A 20 3.853 -3.238 -2.176 1.00 1.00 C ATOM 313 CZ TYR A 20 5.174 -3.688 -2.013 1.00 1.00 C ATOM 314 OH TYR A 20 5.470 -5.014 -2.117 1.00 1.00 O ATOM 0 H TYR A 20 5.993 1.203 -0.136 1.00 1.00 H new ATOM 0 HA TYR A 20 3.613 2.292 -1.173 1.00 1.00 H new ATOM 0 HB2 TYR A 20 3.447 0.647 -2.728 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.152 1.007 -2.540 1.00 1.00 H new ATOM 0 HD1 TYR A 20 6.690 -0.649 -1.544 1.00 1.00 H new ATOM 0 HD2 TYR A 20 2.543 -1.537 -2.121 1.00 1.00 H new ATOM 0 HE1 TYR A 20 7.201 -3.079 -1.604 1.00 1.00 H new ATOM 0 HE2 TYR A 20 3.061 -3.943 -2.383 1.00 1.00 H new ATOM 0 HH TYR A 20 4.649 -5.520 -2.290 1.00 1.00 H new ATOM 324 N TYR A 21 1.700 0.897 -0.208 1.00 1.00 N ATOM 325 CA TYR A 21 0.631 0.206 0.472 1.00 1.00 C ATOM 326 C TYR A 21 0.490 -1.087 -0.293 1.00 1.00 C ATOM 327 O TYR A 21 0.385 -1.055 -1.514 1.00 1.00 O ATOM 328 CB TYR A 21 -0.640 1.051 0.514 1.00 1.00 C ATOM 329 CG TYR A 21 -0.590 2.200 1.509 1.00 1.00 C ATOM 330 CD1 TYR A 21 0.582 2.936 1.760 1.00 1.00 C ATOM 331 CD2 TYR A 21 -1.726 2.468 2.286 1.00 1.00 C ATOM 332 CE1 TYR A 21 0.619 3.894 2.772 1.00 1.00 C ATOM 333 CE2 TYR A 21 -1.722 3.486 3.254 1.00 1.00 C ATOM 334 CZ TYR A 21 -0.532 4.190 3.519 1.00 1.00 C ATOM 335 OH TYR A 21 -0.474 5.070 4.549 1.00 1.00 O ATOM 0 H TYR A 21 1.395 1.594 -0.887 1.00 1.00 H new ATOM 0 HA TYR A 21 0.836 0.012 1.525 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.828 1.454 -0.481 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.484 0.407 0.762 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.463 2.757 1.162 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -2.620 1.881 2.138 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.542 4.413 2.983 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -2.627 3.727 3.792 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.362 5.157 4.955 1.00 1.00 H new ATOM 345 N PHE A 22 0.532 -2.208 0.413 1.00 1.00 N ATOM 346 CA PHE A 22 0.504 -3.537 -0.168 1.00 1.00 C ATOM 347 C PHE A 22 -0.809 -4.195 0.220 1.00 1.00 C ATOM 348 O PHE A 22 -1.055 -4.345 1.415 1.00 1.00 O ATOM 349 CB PHE A 22 1.696 -4.356 0.338 1.00 1.00 C ATOM 350 CG PHE A 22 1.572 -5.827 0.023 1.00 1.00 C ATOM 351 CD1 PHE A 22 1.529 -6.241 -1.318 1.00 1.00 C ATOM 352 CD2 PHE A 22 1.393 -6.769 1.056 1.00 1.00 C ATOM 353 CE1 PHE A 22 1.308 -7.587 -1.626 1.00 1.00 C ATOM 354 CE2 PHE A 22 1.170 -8.121 0.742 1.00 1.00 C ATOM 355 CZ PHE A 22 1.126 -8.529 -0.603 1.00 1.00 C ATOM 0 H PHE A 22 0.588 -2.215 1.431 1.00 1.00 H new ATOM 0 HA PHE A 22 0.578 -3.480 -1.254 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.612 -3.970 -0.109 1.00 1.00 H new ATOM 0 HB3 PHE A 22 1.788 -4.227 1.416 1.00 1.00 H new ATOM 0 HD1 PHE A 22 1.666 -5.521 -2.111 1.00 1.00 H new ATOM 0 HD2 PHE A 22 1.427 -6.452 2.088 1.00 1.00 H new ATOM 0 HE1 PHE A 22 1.277 -7.903 -2.658 1.00 1.00 H new ATOM 0 HE2 PHE A 22 1.033 -8.845 1.532 1.00 1.00 H new ATOM 0 HZ PHE A 22 0.952 -9.566 -0.848 1.00 1.00 H new ATOM 365 N ASN A 23 -1.650 -4.523 -0.759 1.00 1.00 N ATOM 366 CA ASN A 23 -2.931 -5.191 -0.554 1.00 1.00 C ATOM 367 C ASN A 23 -2.739 -6.684 -0.430 1.00 1.00 C ATOM 368 O ASN A 23 -1.993 -7.278 -1.209 1.00 1.00 O ATOM 369 CB ASN A 23 -3.826 -5.007 -1.777 1.00 1.00 C ATOM 370 CG ASN A 23 -5.304 -5.247 -1.523 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.731 -5.627 -0.449 1.00 1.00 O ATOM 372 ND2 ASN A 23 -6.150 -5.075 -2.519 1.00 1.00 N ATOM 0 H ASN A 23 -1.453 -4.326 -1.740 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.370 -4.761 0.347 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.696 -3.993 -2.156 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.491 -5.686 -2.561 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -7.144 -5.260 -2.382 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -5.811 -4.757 -3.427 1.00 1.00 H new ATOM 379 N HIS A 24 -3.551 -7.295 0.411 1.00 1.00 N ATOM 380 CA HIS A 24 -3.684 -8.728 0.526 1.00 1.00 C ATOM 381 C HIS A 24 -4.878 -9.270 -0.269 1.00 1.00 C ATOM 382 O HIS A 24 -4.892 -10.451 -0.607 1.00 1.00 O ATOM 383 CB HIS A 24 -3.756 -9.089 2.009 1.00 1.00 C ATOM 384 CG HIS A 24 -4.967 -8.642 2.788 1.00 1.00 C ATOM 385 ND1 HIS A 24 -4.963 -7.804 3.874 1.00 1.00 N ATOM 386 CD2 HIS A 24 -6.258 -9.054 2.606 1.00 1.00 C ATOM 387 CE1 HIS A 24 -6.226 -7.675 4.291 1.00 1.00 C ATOM 388 NE2 HIS A 24 -7.066 -8.434 3.565 1.00 1.00 N ATOM 0 H HIS A 24 -4.156 -6.785 1.055 1.00 1.00 H new ATOM 0 HA HIS A 24 -2.811 -9.207 0.083 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -3.687 -10.174 2.092 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -2.874 -8.675 2.497 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -6.598 -9.744 1.848 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -6.534 -7.040 5.109 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -8.074 -8.536 3.687 1.00 1.00 H new ATOM 396 N ILE A 25 -5.870 -8.432 -0.589 1.00 1.00 N ATOM 397 CA ILE A 25 -7.041 -8.818 -1.369 1.00 1.00 C ATOM 398 C ILE A 25 -6.593 -9.069 -2.812 1.00 1.00 C ATOM 399 O ILE A 25 -6.780 -10.170 -3.328 1.00 1.00 O ATOM 400 CB ILE A 25 -8.170 -7.763 -1.271 1.00 1.00 C ATOM 401 CG1 ILE A 25 -8.503 -7.346 0.179 1.00 1.00 C ATOM 402 CG2 ILE A 25 -9.436 -8.248 -1.999 1.00 1.00 C ATOM 403 CD1 ILE A 25 -9.184 -8.425 1.016 1.00 1.00 C ATOM 0 H ILE A 25 -5.878 -7.452 -0.307 1.00 1.00 H new ATOM 0 HA ILE A 25 -7.470 -9.735 -0.965 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.790 -6.869 -1.766 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -7.580 -7.048 0.677 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -9.148 -6.468 0.150 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -10.216 -7.491 -1.917 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -9.207 -8.421 -3.051 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -9.783 -9.177 -1.546 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -9.378 -8.040 2.017 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -10.126 -8.709 0.547 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -8.535 -9.298 1.082 1.00 1.00 H new ATOM 415 N THR A 26 -5.990 -8.072 -3.473 1.00 1.00 N ATOM 416 CA THR A 26 -5.695 -8.121 -4.907 1.00 1.00 C ATOM 417 C THR A 26 -4.192 -8.196 -5.215 1.00 1.00 C ATOM 418 O THR A 26 -3.827 -8.064 -6.383 1.00 1.00 O ATOM 419 CB THR A 26 -6.421 -6.980 -5.653 1.00 1.00 C ATOM 420 OG1 THR A 26 -5.998 -5.688 -5.249 1.00 1.00 O ATOM 421 CG2 THR A 26 -7.938 -7.059 -5.453 1.00 1.00 C ATOM 0 H THR A 26 -5.693 -7.206 -3.024 1.00 1.00 H new ATOM 0 HA THR A 26 -6.094 -9.060 -5.291 1.00 1.00 H new ATOM 0 HB THR A 26 -6.162 -7.121 -6.702 1.00 1.00 H new ATOM 0 HG1 THR A 26 -6.491 -5.009 -5.756 1.00 1.00 H new ATOM 0 HG21 THR A 26 -8.419 -6.242 -5.991 1.00 1.00 H new ATOM 0 HG22 THR A 26 -8.306 -8.011 -5.835 1.00 1.00 H new ATOM 0 HG23 THR A 26 -8.170 -6.980 -4.391 1.00 1.00 H new ATOM 429 N ASN A 27 -3.332 -8.410 -4.200 1.00 1.00 N ATOM 430 CA ASN A 27 -1.865 -8.480 -4.305 1.00 1.00 C ATOM 431 C ASN A 27 -1.332 -7.396 -5.248 1.00 1.00 C ATOM 432 O ASN A 27 -0.947 -7.669 -6.388 1.00 1.00 O ATOM 433 CB ASN A 27 -1.418 -9.908 -4.675 1.00 1.00 C ATOM 434 CG ASN A 27 0.070 -10.020 -5.012 1.00 1.00 C ATOM 435 OD1 ASN A 27 0.911 -9.250 -4.553 1.00 1.00 O ATOM 436 ND2 ASN A 27 0.442 -10.955 -5.866 1.00 1.00 N ATOM 0 H ASN A 27 -3.658 -8.545 -3.243 1.00 1.00 H new ATOM 0 HA ASN A 27 -1.420 -8.267 -3.333 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -1.644 -10.576 -3.844 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -2.002 -10.252 -5.529 1.00 1.00 H new ATOM 0 HD21 ASN A 27 1.421 -11.035 -6.140 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -0.250 -11.598 -6.252 1.00 1.00 H new ATOM 443 N ALA A 28 -1.358 -6.150 -4.777 1.00 1.00 N ATOM 444 CA ALA A 28 -0.956 -4.974 -5.538 1.00 1.00 C ATOM 445 C ALA A 28 -0.242 -3.986 -4.616 1.00 1.00 C ATOM 446 O ALA A 28 -0.293 -4.129 -3.390 1.00 1.00 O ATOM 447 CB ALA A 28 -2.192 -4.336 -6.185 1.00 1.00 C ATOM 0 H ALA A 28 -1.668 -5.928 -3.831 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.264 -5.261 -6.330 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -1.892 -3.456 -6.754 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -2.666 -5.056 -6.853 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -2.898 -4.042 -5.409 1.00 1.00 H new ATOM 453 N SER A 29 0.389 -2.974 -5.209 1.00 1.00 N ATOM 454 CA SER A 29 1.122 -1.908 -4.543 1.00 1.00 C ATOM 455 C SER A 29 0.428 -0.560 -4.801 1.00 1.00 C ATOM 456 O SER A 29 -0.384 -0.469 -5.723 1.00 1.00 O ATOM 457 CB SER A 29 2.589 -1.943 -5.017 1.00 1.00 C ATOM 458 OG SER A 29 2.689 -1.936 -6.432 1.00 1.00 O ATOM 0 H SER A 29 0.401 -2.874 -6.224 1.00 1.00 H new ATOM 0 HA SER A 29 1.126 -2.048 -3.462 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.122 -1.083 -4.611 1.00 1.00 H new ATOM 0 HB3 SER A 29 3.076 -2.835 -4.623 1.00 1.00 H new ATOM 0 HG SER A 29 3.633 -1.957 -6.693 1.00 1.00 H new ATOM 464 N GLN A 30 0.724 0.494 -4.026 1.00 1.00 N ATOM 465 CA GLN A 30 0.162 1.849 -4.209 1.00 1.00 C ATOM 466 C GLN A 30 0.951 2.873 -3.400 1.00 1.00 C ATOM 467 O GLN A 30 1.900 2.496 -2.717 1.00 1.00 O ATOM 468 CB GLN A 30 -1.319 1.899 -3.773 1.00 1.00 C ATOM 469 CG GLN A 30 -2.255 2.149 -4.962 1.00 1.00 C ATOM 470 CD GLN A 30 -2.363 3.618 -5.376 1.00 1.00 C ATOM 471 OE1 GLN A 30 -1.950 4.524 -4.657 1.00 1.00 O ATOM 472 NE2 GLN A 30 -2.897 3.889 -6.553 1.00 1.00 N ATOM 0 H GLN A 30 1.371 0.432 -3.240 1.00 1.00 H new ATOM 0 HA GLN A 30 0.231 2.090 -5.270 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.588 0.959 -3.290 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.453 2.688 -3.033 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -1.904 1.568 -5.815 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -3.249 1.780 -4.711 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -3.238 3.132 -7.145 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -2.968 4.856 -6.870 1.00 1.00 H new ATOM 481 N TRP A 31 0.567 4.148 -3.450 1.00 1.00 N ATOM 482 CA TRP A 31 1.154 5.225 -2.672 1.00 1.00 C ATOM 483 C TRP A 31 0.121 5.916 -1.771 1.00 1.00 C ATOM 484 O TRP A 31 0.527 6.474 -0.749 1.00 1.00 O ATOM 485 CB TRP A 31 1.773 6.242 -3.634 1.00 1.00 C ATOM 486 CG TRP A 31 2.697 5.706 -4.694 1.00 1.00 C ATOM 487 CD1 TRP A 31 2.493 5.839 -6.023 1.00 1.00 C ATOM 488 CD2 TRP A 31 3.930 4.928 -4.563 1.00 1.00 C ATOM 489 NE1 TRP A 31 3.534 5.264 -6.722 1.00 1.00 N ATOM 490 CE2 TRP A 31 4.438 4.667 -5.874 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.659 4.371 -3.486 1.00 1.00 C ATOM 492 CZ2 TRP A 31 5.611 3.924 -6.087 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.790 3.564 -3.705 1.00 1.00 C ATOM 494 CH2 TRP A 31 6.284 3.355 -4.998 1.00 1.00 C ATOM 0 H TRP A 31 -0.189 4.465 -4.057 1.00 1.00 H new ATOM 0 HA TRP A 31 1.916 4.802 -2.018 1.00 1.00 H new ATOM 0 HB2 TRP A 31 0.962 6.776 -4.130 1.00 1.00 H new ATOM 0 HB3 TRP A 31 2.323 6.975 -3.044 1.00 1.00 H new ATOM 0 HD1 TRP A 31 1.639 6.325 -6.472 1.00 1.00 H new ATOM 0 HE1 TRP A 31 3.622 5.279 -7.738 1.00 1.00 H new ATOM 0 HE3 TRP A 31 4.340 4.570 -2.473 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 5.993 3.792 -7.088 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 6.284 3.099 -2.864 1.00 1.00 H new ATOM 0 HH2 TRP A 31 7.173 2.762 -5.154 1.00 1.00 H new ATOM 505 N GLU A 32 -1.168 5.897 -2.132 1.00 1.00 N ATOM 506 CA GLU A 32 -2.253 6.509 -1.353 1.00 1.00 C ATOM 507 C GLU A 32 -2.669 5.623 -0.167 1.00 1.00 C ATOM 508 O GLU A 32 -2.135 4.527 0.012 1.00 1.00 O ATOM 509 CB GLU A 32 -3.460 6.801 -2.272 1.00 1.00 C ATOM 510 CG GLU A 32 -3.321 8.103 -3.062 1.00 1.00 C ATOM 511 CD GLU A 32 -2.943 7.873 -4.522 1.00 1.00 C ATOM 512 OE1 GLU A 32 -3.775 7.312 -5.275 1.00 1.00 O ATOM 513 OE2 GLU A 32 -1.864 8.334 -4.955 1.00 1.00 O ATOM 0 H GLU A 32 -1.492 5.448 -2.989 1.00 1.00 H new ATOM 0 HA GLU A 32 -1.887 7.449 -0.939 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -3.585 5.973 -2.970 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -4.365 6.847 -1.667 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -4.262 8.652 -3.017 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -2.564 8.730 -2.590 1.00 1.00 H new ATOM 520 N ARG A 33 -3.667 6.068 0.615 1.00 1.00 N ATOM 521 CA ARG A 33 -4.221 5.349 1.763 1.00 1.00 C ATOM 522 C ARG A 33 -5.622 4.803 1.487 1.00 1.00 C ATOM 523 O ARG A 33 -6.446 5.562 0.984 1.00 1.00 O ATOM 524 CB ARG A 33 -4.176 6.251 3.008 1.00 1.00 C ATOM 525 CG ARG A 33 -5.159 7.442 3.084 1.00 1.00 C ATOM 526 CD ARG A 33 -6.481 7.094 3.796 1.00 1.00 C ATOM 527 NE ARG A 33 -7.144 8.242 4.450 1.00 1.00 N ATOM 528 CZ ARG A 33 -8.355 8.749 4.174 1.00 1.00 C ATOM 529 NH1 ARG A 33 -8.977 8.464 3.037 1.00 1.00 N ATOM 530 NH2 ARG A 33 -8.956 9.546 5.052 1.00 1.00 N ATOM 0 H ARG A 33 -4.121 6.967 0.456 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.602 4.472 1.952 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -4.348 5.622 3.881 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -3.165 6.648 3.095 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.678 8.268 3.608 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -5.378 7.789 2.074 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -7.167 6.660 3.069 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -6.285 6.328 4.546 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.621 8.701 5.196 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -8.535 7.849 2.354 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -9.898 8.860 2.846 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.496 9.771 5.934 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -9.877 9.932 4.843 1.00 1.00 H new ATOM 544 N PRO A 34 -5.953 3.540 1.807 1.00 1.00 N ATOM 545 CA PRO A 34 -7.338 3.129 1.953 1.00 1.00 C ATOM 546 C PRO A 34 -7.961 3.646 3.240 1.00 1.00 C ATOM 547 O PRO A 34 -7.278 4.131 4.148 1.00 1.00 O ATOM 548 CB PRO A 34 -7.351 1.609 1.948 1.00 1.00 C ATOM 549 CG PRO A 34 -5.906 1.148 2.024 1.00 1.00 C ATOM 550 CD PRO A 34 -5.056 2.411 1.972 1.00 1.00 C ATOM 0 HA PRO A 34 -7.928 3.544 1.135 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -7.922 1.226 2.794 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.828 1.231 1.044 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -5.722 0.592 2.943 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -5.665 0.482 1.195 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -4.472 2.517 2.886 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -4.347 2.361 1.145 1.00 1.00 H new ATOM 558 N SER A 35 -9.280 3.490 3.321 1.00 1.00 N ATOM 559 CA SER A 35 -10.072 3.925 4.454 1.00 1.00 C ATOM 560 C SER A 35 -11.268 2.996 4.707 1.00 1.00 C ATOM 561 O SER A 35 -11.762 2.950 5.835 1.00 1.00 O ATOM 562 CB SER A 35 -10.514 5.360 4.144 1.00 1.00 C ATOM 563 OG SER A 35 -10.927 6.049 5.300 1.00 1.00 O ATOM 0 H SER A 35 -9.832 3.049 2.585 1.00 1.00 H new ATOM 0 HA SER A 35 -9.488 3.891 5.373 1.00 1.00 H new ATOM 0 HB2 SER A 35 -9.690 5.899 3.676 1.00 1.00 H new ATOM 0 HB3 SER A 35 -11.332 5.339 3.423 1.00 1.00 H new ATOM 0 HG SER A 35 -11.199 6.959 5.059 1.00 1.00 H new ATOM 569 N GLY A 36 -11.711 2.215 3.717 1.00 1.00 N ATOM 570 CA GLY A 36 -13.049 1.651 3.693 1.00 1.00 C ATOM 571 C GLY A 36 -13.755 2.295 2.520 1.00 1.00 C ATOM 572 O GLY A 36 -13.060 2.700 1.561 1.00 1.00 O ATOM 573 OXT GLY A 36 -14.997 2.420 2.565 1.00 1.00 O ATOM 0 H GLY A 36 -11.143 1.960 2.909 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -13.013 0.568 3.579 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -13.575 1.856 4.625 1.00 1.00 H new