USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 284 hydrogens (14 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 NoAdj-H: A 14 ASNHD21 : A 14 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 21 ASN : amide:sc= 1.6 K(o=2,f=-7.1!) USER MOD Set 1.2: A 24 THR OG1 : rot -46:sc= 0.359 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 172:sc= 2.17 (180deg=0.996) USER MOD Set 2.2: A 19 TYR OH : rot 166:sc= 2 USER MOD Single : A 1 LYS N :NH3+ 128:sc= -0.571 (180deg=-3.97!) USER MOD Single : A 1 LYS NZ :NH3+ 154:sc= 1.2 (180deg=1.06) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -100:sc= 0.88 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0.771 K(o=0.77,f=-3.3!) USER MOD Single : A 25 ASN : amide:sc= 0.348 X(o=0.35,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.807 K(o=0.81,f=-0.2) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 101 NAG O3 : rot 9:sc= 1.11 USER MOD Single : A 101 NAG O4 : rot 28:sc= 0.0524 USER MOD Single : A 101 NAG O6 : rot -29:sc= 1.54 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.755 5.373 -1.334 1.00 0.00 N ATOM 2 CA LYS A 1 -9.174 5.143 -1.703 1.00 0.00 C ATOM 3 C LYS A 1 -9.397 3.783 -2.403 1.00 0.00 C ATOM 4 O LYS A 1 -9.898 3.747 -3.521 1.00 0.00 O ATOM 5 CB LYS A 1 -9.694 6.303 -2.580 1.00 0.00 C ATOM 6 CG LYS A 1 -9.583 7.689 -1.916 1.00 0.00 C ATOM 7 CD LYS A 1 -10.046 8.830 -2.841 1.00 0.00 C ATOM 8 CE LYS A 1 -8.922 9.501 -3.651 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.251 8.585 -4.604 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.446 6.296 -1.700 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.659 5.362 -0.298 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.164 4.622 -1.744 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.745 5.111 -0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.137 6.315 -3.517 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.738 6.115 -2.832 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.181 7.700 -1.005 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.549 7.864 -1.620 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.790 8.437 -3.534 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.543 9.589 -2.237 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.336 10.345 -4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.179 9.903 -2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.850 9.135 -5.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.489 8.073 -4.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.943 7.904 -4.976 1.00 0.00 H new ATOM 25 N LEU A 2 -9.042 2.664 -1.754 1.00 0.00 N ATOM 26 CA LEU A 2 -9.270 1.272 -2.185 1.00 0.00 C ATOM 27 C LEU A 2 -9.682 0.418 -0.939 1.00 0.00 C ATOM 28 O LEU A 2 -9.603 0.916 0.185 1.00 0.00 O ATOM 29 CB LEU A 2 -8.120 0.605 -3.010 1.00 0.00 C ATOM 30 CG LEU A 2 -7.478 1.159 -4.305 1.00 0.00 C ATOM 31 CD1 LEU A 2 -8.553 1.218 -5.392 1.00 0.00 C ATOM 32 CD2 LEU A 2 -6.684 2.465 -4.268 1.00 0.00 C ATOM 0 H LEU A 2 -8.557 2.707 -0.858 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.082 1.308 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.296 0.473 -2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.483 -0.390 -3.266 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.679 0.445 -4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.118 1.607 -6.313 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.946 0.217 -5.570 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.362 1.873 -5.068 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.311 2.693 -5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.330 3.274 -3.929 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.843 2.360 -3.582 1.00 0.00 H new ATOM 44 N PRO A 3 -10.217 -0.807 -1.120 1.00 0.00 N ATOM 45 CA PRO A 3 -10.800 -1.702 -0.109 1.00 0.00 C ATOM 46 C PRO A 3 -9.949 -2.280 1.052 1.00 0.00 C ATOM 47 O PRO A 3 -8.711 -2.326 1.000 1.00 0.00 O ATOM 48 CB PRO A 3 -11.157 -2.955 -0.928 1.00 0.00 C ATOM 49 CG PRO A 3 -11.482 -2.439 -2.313 1.00 0.00 C ATOM 50 CD PRO A 3 -10.360 -1.425 -2.421 1.00 0.00 C ATOM 0 HA PRO A 3 -11.553 -1.091 0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.325 -3.659 -0.954 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -12.007 -3.481 -0.494 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.433 -3.213 -3.079 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.472 -1.988 -2.379 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -9.431 -1.909 -2.721 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.589 -0.677 -3.180 1.00 0.00 H new ATOM 58 N PRO A 4 -10.635 -2.845 2.074 1.00 0.00 N ATOM 59 CA PRO A 4 -10.008 -3.653 3.116 1.00 0.00 C ATOM 60 C PRO A 4 -9.232 -4.784 2.419 1.00 0.00 C ATOM 61 O PRO A 4 -9.696 -5.341 1.422 1.00 0.00 O ATOM 62 CB PRO A 4 -11.144 -4.191 3.993 1.00 0.00 C ATOM 63 CG PRO A 4 -12.247 -3.155 3.803 1.00 0.00 C ATOM 64 CD PRO A 4 -12.063 -2.723 2.350 1.00 0.00 C ATOM 0 HA PRO A 4 -9.310 -3.095 3.739 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.464 -5.183 3.675 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.843 -4.273 5.037 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -13.235 -3.581 3.976 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.137 -2.317 4.491 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.646 -3.353 1.678 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.403 -1.698 2.201 1.00 0.00 H new ATOM 72 N GLY A 5 -8.045 -5.114 2.925 1.00 0.00 N ATOM 73 CA GLY A 5 -7.104 -5.999 2.235 1.00 0.00 C ATOM 74 C GLY A 5 -5.887 -5.207 1.760 1.00 0.00 C ATOM 75 O GLY A 5 -4.785 -5.753 1.790 1.00 0.00 O ATOM 0 H GLY A 5 -7.707 -4.776 3.826 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.788 -6.799 2.905 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.595 -6.471 1.384 1.00 0.00 H new ATOM 79 N TRP A 6 -6.052 -3.929 1.368 1.00 0.00 N ATOM 80 CA TRP A 6 -4.900 -3.064 1.121 1.00 0.00 C ATOM 81 C TRP A 6 -4.251 -2.562 2.419 1.00 0.00 C ATOM 82 O TRP A 6 -4.933 -2.180 3.369 1.00 0.00 O ATOM 83 CB TRP A 6 -5.364 -1.884 0.294 1.00 0.00 C ATOM 84 CG TRP A 6 -5.742 -2.204 -1.113 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.981 -2.274 -1.637 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.841 -2.288 -2.241 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.901 -2.416 -3.003 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.597 -2.470 -3.434 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.451 -2.175 -2.363 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -4.995 -2.618 -4.690 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.841 -2.295 -3.613 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.594 -2.554 -4.772 1.00 0.00 C ATOM 0 H TRP A 6 -6.959 -3.486 1.220 1.00 0.00 H new ATOM 0 HA TRP A 6 -4.143 -3.644 0.594 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.222 -1.429 0.789 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.571 -1.137 0.279 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.899 -2.226 -1.070 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.711 -2.474 -3.621 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.848 -1.994 -1.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.594 -2.778 -5.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.769 -2.187 -3.691 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.098 -2.703 -5.720 1.00 0.00 H new ATOM 103 N GLU A 7 -2.917 -2.513 2.418 1.00 0.00 N ATOM 104 CA GLU A 7 -2.084 -2.195 3.584 1.00 0.00 C ATOM 105 C GLU A 7 -0.794 -1.461 3.169 1.00 0.00 C ATOM 106 O GLU A 7 -0.234 -1.767 2.115 1.00 0.00 O ATOM 107 CB GLU A 7 -1.746 -3.530 4.252 1.00 0.00 C ATOM 108 CG GLU A 7 -1.038 -3.406 5.601 1.00 0.00 C ATOM 109 CD GLU A 7 -0.741 -4.814 6.109 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.294 -5.369 5.659 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.600 -5.362 6.834 1.00 0.00 O ATOM 0 H GLU A 7 -2.367 -2.699 1.579 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.616 -1.530 4.265 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.668 -4.095 4.391 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.115 -4.109 3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.115 -2.836 5.496 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.665 -2.869 6.312 1.00 0.00 H new ATOM 118 N LYS A 8 -0.306 -0.510 3.986 1.00 0.00 N ATOM 119 CA LYS A 8 0.907 0.267 3.672 1.00 0.00 C ATOM 120 C LYS A 8 2.143 -0.630 3.588 1.00 0.00 C ATOM 121 O LYS A 8 2.303 -1.589 4.344 1.00 0.00 O ATOM 122 CB LYS A 8 1.119 1.404 4.687 1.00 0.00 C ATOM 123 CG LYS A 8 2.130 2.456 4.190 1.00 0.00 C ATOM 124 CD LYS A 8 2.285 3.662 5.136 1.00 0.00 C ATOM 125 CE LYS A 8 1.335 4.834 4.836 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.031 4.661 5.387 1.00 0.00 N ATOM 0 H LYS A 8 -0.737 -0.260 4.876 1.00 0.00 H new ATOM 0 HA LYS A 8 0.759 0.717 2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.164 1.889 4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.470 0.985 5.630 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.102 1.980 4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.817 2.813 3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.118 3.328 6.160 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.313 4.021 5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.766 5.750 5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.266 4.965 3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.569 5.542 5.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.512 3.888 4.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.030 4.432 6.400 1.00 0.00 H new ATOM 140 N ARG A 9 3.039 -0.303 2.661 1.00 0.00 N ATOM 141 CA ARG A 9 4.180 -1.142 2.293 1.00 0.00 C ATOM 142 C ARG A 9 5.373 -0.265 1.892 1.00 0.00 C ATOM 143 O ARG A 9 5.191 0.890 1.510 1.00 0.00 O ATOM 144 CB ARG A 9 3.687 -2.084 1.173 1.00 0.00 C ATOM 145 CG ARG A 9 4.509 -3.365 0.985 1.00 0.00 C ATOM 146 CD ARG A 9 4.443 -4.339 2.176 1.00 0.00 C ATOM 147 NE ARG A 9 3.189 -5.115 2.251 1.00 0.00 N ATOM 148 CZ ARG A 9 2.343 -5.180 3.278 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.252 -4.288 4.228 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.523 -6.189 3.423 1.00 0.00 N ATOM 0 H ARG A 9 2.993 0.569 2.133 1.00 0.00 H new ATOM 0 HA ARG A 9 4.543 -1.747 3.124 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.654 -2.362 1.383 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.684 -1.533 0.233 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.159 -3.879 0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.550 -3.093 0.810 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.283 -5.031 2.113 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.564 -3.774 3.100 1.00 0.00 H new ATOM 0 HE ARG A 9 2.943 -5.661 1.426 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.857 -3.467 4.216 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.576 -4.412 4.981 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.523 -6.948 2.741 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.884 -6.217 4.218 1.00 0.00 H new ATOM 164 N MET A 10 6.593 -0.801 1.988 1.00 0.00 N ATOM 165 CA MET A 10 7.830 -0.053 1.742 1.00 0.00 C ATOM 166 C MET A 10 8.794 -0.860 0.867 1.00 0.00 C ATOM 167 O MET A 10 8.850 -2.088 0.952 1.00 0.00 O ATOM 168 CB MET A 10 8.471 0.333 3.088 1.00 0.00 C ATOM 169 CG MET A 10 9.556 1.406 2.928 1.00 0.00 C ATOM 170 SD MET A 10 10.545 1.728 4.411 1.00 0.00 S ATOM 171 CE MET A 10 9.357 2.688 5.387 1.00 0.00 C ATOM 0 H MET A 10 6.752 -1.776 2.241 1.00 0.00 H new ATOM 0 HA MET A 10 7.595 0.860 1.195 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.698 0.698 3.765 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.905 -0.554 3.549 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.226 1.106 2.122 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.081 2.337 2.618 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.810 2.968 6.338 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.078 3.588 4.839 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.467 2.086 5.572 1.00 0.00 H new ATOM 181 N PHE A 11 9.537 -0.164 0.006 1.00 0.00 N ATOM 182 CA PHE A 11 10.469 -0.744 -0.949 1.00 0.00 C ATOM 183 C PHE A 11 11.909 -0.893 -0.432 1.00 0.00 C ATOM 184 O PHE A 11 12.644 0.078 -0.219 1.00 0.00 O ATOM 185 CB PHE A 11 10.436 0.098 -2.216 1.00 0.00 C ATOM 186 CG PHE A 11 9.176 -0.095 -3.028 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.958 -1.323 -3.682 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.252 0.956 -3.170 1.00 0.00 C ATOM 189 CE1 PHE A 11 7.848 -1.479 -4.528 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.176 0.817 -4.060 1.00 0.00 C ATOM 191 CZ PHE A 11 6.972 -0.402 -4.730 1.00 0.00 C ATOM 0 H PHE A 11 9.502 0.854 -0.044 1.00 0.00 H new ATOM 0 HA PHE A 11 10.141 -1.766 -1.140 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.530 1.150 -1.947 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.299 -0.152 -2.833 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.644 -2.144 -3.533 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.370 1.864 -2.598 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.670 -2.423 -5.021 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.505 1.646 -4.230 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.136 -0.510 -5.405 1.00 0.00 H new ATOM 201 N ARG A 12 12.312 -2.165 -0.311 1.00 0.00 N ATOM 202 CA ARG A 12 13.674 -2.643 -0.050 1.00 0.00 C ATOM 203 C ARG A 12 14.707 -1.870 -0.882 1.00 0.00 C ATOM 204 O ARG A 12 14.536 -1.698 -2.090 1.00 0.00 O ATOM 205 CB ARG A 12 13.666 -4.167 -0.311 1.00 0.00 C ATOM 206 CG ARG A 12 15.016 -4.868 -0.561 1.00 0.00 C ATOM 207 CD ARG A 12 15.538 -4.815 -2.011 1.00 0.00 C ATOM 208 NE ARG A 12 14.619 -5.432 -2.990 1.00 0.00 N ATOM 209 CZ ARG A 12 13.817 -4.822 -3.861 1.00 0.00 C ATOM 210 NH1 ARG A 12 13.645 -3.523 -3.895 1.00 0.00 N ATOM 211 NH2 ARG A 12 13.143 -5.528 -4.738 1.00 0.00 N ATOM 0 H ARG A 12 11.651 -2.937 -0.399 1.00 0.00 H new ATOM 0 HA ARG A 12 13.977 -2.462 0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.193 -4.649 0.545 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.028 -4.354 -1.175 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.764 -4.419 0.092 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.922 -5.913 -0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.709 -3.775 -2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.502 -5.321 -2.061 1.00 0.00 H new ATOM 0 HE ARG A 12 14.596 -6.452 -3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.139 -2.926 -3.232 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.018 -3.110 -4.585 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.233 -6.544 -4.753 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.529 -5.061 -5.405 1.00 0.00 H new ATOM 225 N SER A 13 15.790 -1.442 -0.233 1.00 0.00 N ATOM 226 CA SER A 13 16.959 -0.769 -0.823 1.00 0.00 C ATOM 227 C SER A 13 16.730 0.624 -1.436 1.00 0.00 C ATOM 228 O SER A 13 17.695 1.193 -1.939 1.00 0.00 O ATOM 229 CB SER A 13 17.712 -1.687 -1.799 1.00 0.00 C ATOM 230 OG SER A 13 18.022 -2.922 -1.183 1.00 0.00 O ATOM 0 H SER A 13 15.885 -1.560 0.776 1.00 0.00 H new ATOM 0 HA SER A 13 17.582 -0.564 0.047 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.104 -1.860 -2.687 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.629 -1.200 -2.131 1.00 0.00 H new ATOM 0 HG SER A 13 18.500 -3.494 -1.819 1.00 0.00 H new ATOM 236 N ASN A 14 15.517 1.201 -1.392 1.00 0.00 N ATOM 237 CA ASN A 14 15.326 2.615 -1.768 1.00 0.00 C ATOM 238 C ASN A 14 14.438 3.419 -0.799 1.00 0.00 C ATOM 239 O ASN A 14 14.490 4.646 -0.825 1.00 0.00 O ATOM 240 CB ASN A 14 14.905 2.750 -3.247 1.00 0.00 C ATOM 241 CG ASN A 14 13.440 2.459 -3.559 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.614 2.335 -2.660 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.127 2.372 -4.851 1.00 0.00 N ATOM 0 H ASN A 14 14.665 0.720 -1.105 1.00 0.00 H new ATOM 0 HA ASN A 14 16.303 3.089 -1.667 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.131 3.764 -3.576 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.522 2.077 -3.842 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.852 2.483 -5.560 1.00 0.00 H new ATOM 249 N GLY A 15 13.642 2.761 0.055 1.00 0.00 N ATOM 250 CA GLY A 15 12.862 3.430 1.099 1.00 0.00 C ATOM 251 C GLY A 15 11.596 4.122 0.587 1.00 0.00 C ATOM 252 O GLY A 15 10.946 4.831 1.352 1.00 0.00 O ATOM 0 H GLY A 15 13.522 1.748 0.039 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.582 2.696 1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.493 4.169 1.592 1.00 0.00 H new ATOM 256 N THR A 16 11.232 3.925 -0.688 1.00 0.00 N ATOM 257 CA THR A 16 9.930 4.364 -1.215 1.00 0.00 C ATOM 258 C THR A 16 8.803 3.630 -0.476 1.00 0.00 C ATOM 259 O THR A 16 9.006 2.556 0.082 1.00 0.00 O ATOM 260 CB THR A 16 9.886 4.138 -2.735 1.00 0.00 C ATOM 261 OG1 THR A 16 10.892 4.935 -3.314 1.00 0.00 O ATOM 262 CG2 THR A 16 8.562 4.492 -3.424 1.00 0.00 C ATOM 0 H THR A 16 11.824 3.462 -1.378 1.00 0.00 H new ATOM 0 HA THR A 16 9.789 5.431 -1.043 1.00 0.00 H new ATOM 0 HB THR A 16 10.022 3.066 -2.881 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.492 5.751 -3.680 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.644 4.294 -4.493 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.759 3.887 -3.003 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.341 5.548 -3.267 1.00 0.00 H new ATOM 270 N VAL A 17 7.594 4.181 -0.509 1.00 0.00 N ATOM 271 CA VAL A 17 6.410 3.704 0.215 1.00 0.00 C ATOM 272 C VAL A 17 5.247 3.633 -0.766 1.00 0.00 C ATOM 273 O VAL A 17 5.162 4.415 -1.712 1.00 0.00 O ATOM 274 CB VAL A 17 6.089 4.604 1.432 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.668 4.441 2.002 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.052 4.284 2.580 1.00 0.00 C ATOM 0 H VAL A 17 7.399 5.012 -1.067 1.00 0.00 H new ATOM 0 HA VAL A 17 6.600 2.710 0.620 1.00 0.00 H new ATOM 0 HB VAL A 17 6.188 5.622 1.054 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.537 5.112 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.937 4.685 1.231 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.523 3.411 2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.823 4.920 3.435 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.942 3.238 2.866 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.077 4.466 2.257 1.00 0.00 H new ATOM 286 N TYR A 18 4.379 2.656 -0.532 1.00 0.00 N ATOM 287 CA TYR A 18 3.250 2.296 -1.380 1.00 0.00 C ATOM 288 C TYR A 18 2.219 1.514 -0.553 1.00 0.00 C ATOM 289 O TYR A 18 2.294 1.494 0.679 1.00 0.00 O ATOM 290 CB TYR A 18 3.775 1.533 -2.611 1.00 0.00 C ATOM 291 CG TYR A 18 4.288 0.118 -2.399 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.452 -0.120 -1.642 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.647 -0.952 -3.054 1.00 0.00 C ATOM 294 CE1 TYR A 18 5.990 -1.415 -1.549 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.170 -2.254 -2.946 1.00 0.00 C ATOM 296 CZ TYR A 18 5.350 -2.486 -2.208 1.00 0.00 C ATOM 297 OH TYR A 18 5.876 -3.738 -2.145 1.00 0.00 O ATOM 0 H TYR A 18 4.447 2.064 0.296 1.00 0.00 H new ATOM 0 HA TYR A 18 2.732 3.179 -1.755 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.973 1.492 -3.348 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.582 2.120 -3.051 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.935 0.699 -1.129 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.756 -0.773 -3.638 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.889 -1.590 -0.976 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.667 -3.078 -3.429 1.00 0.00 H new ATOM 0 HH TYR A 18 5.310 -4.356 -2.653 1.00 0.00 H new ATOM 307 N TYR A 19 1.247 0.880 -1.209 1.00 0.00 N ATOM 308 CA TYR A 19 0.266 0.003 -0.592 1.00 0.00 C ATOM 309 C TYR A 19 0.200 -1.316 -1.352 1.00 0.00 C ATOM 310 O TYR A 19 0.431 -1.389 -2.562 1.00 0.00 O ATOM 311 CB TYR A 19 -1.109 0.686 -0.544 1.00 0.00 C ATOM 312 CG TYR A 19 -1.418 1.346 0.786 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.716 2.496 1.180 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.417 0.811 1.625 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.969 3.068 2.436 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.710 1.409 2.862 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.961 2.527 3.277 1.00 0.00 C ATOM 318 OH TYR A 19 -2.160 3.063 4.509 1.00 0.00 O ATOM 0 H TYR A 19 1.121 0.969 -2.217 1.00 0.00 H new ATOM 0 HA TYR A 19 0.569 -0.207 0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.159 1.437 -1.332 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.880 -0.054 -0.760 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.015 2.938 0.520 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.963 -0.067 1.313 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.400 3.927 2.760 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.499 1.017 3.486 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.008 2.736 4.875 1.00 0.00 H new ATOM 328 N PHE A 20 -0.154 -2.362 -0.613 1.00 0.00 N ATOM 329 CA PHE A 20 -0.152 -3.743 -1.057 1.00 0.00 C ATOM 330 C PHE A 20 -1.415 -4.430 -0.565 1.00 0.00 C ATOM 331 O PHE A 20 -1.743 -4.364 0.620 1.00 0.00 O ATOM 332 CB PHE A 20 1.104 -4.402 -0.495 1.00 0.00 C ATOM 333 CG PHE A 20 1.331 -5.830 -0.946 1.00 0.00 C ATOM 334 CD1 PHE A 20 0.796 -6.904 -0.208 1.00 0.00 C ATOM 335 CD2 PHE A 20 2.083 -6.087 -2.107 1.00 0.00 C ATOM 336 CE1 PHE A 20 1.017 -8.228 -0.630 1.00 0.00 C ATOM 337 CE2 PHE A 20 2.281 -7.409 -2.542 1.00 0.00 C ATOM 338 CZ PHE A 20 1.751 -8.480 -1.802 1.00 0.00 C ATOM 0 H PHE A 20 -0.463 -2.261 0.354 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.142 -3.817 -2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.969 -3.804 -0.781 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.050 -4.384 0.594 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.216 -6.711 0.682 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.509 -5.267 -2.665 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.622 -9.051 -0.053 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.841 -7.602 -3.445 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.908 -9.496 -2.134 1.00 0.00 H new ATOM 348 N ASN A 21 -2.139 -5.062 -1.482 1.00 0.00 N ATOM 349 CA ASN A 21 -3.324 -5.827 -1.152 1.00 0.00 C ATOM 350 C ASN A 21 -2.928 -7.255 -0.783 1.00 0.00 C ATOM 351 O ASN A 21 -2.814 -8.102 -1.661 1.00 0.00 O ATOM 352 CB ASN A 21 -4.312 -5.778 -2.318 1.00 0.00 C ATOM 353 CG ASN A 21 -5.646 -6.350 -1.892 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.784 -7.561 -1.792 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.642 -5.526 -1.636 1.00 0.00 N ATOM 0 H ASN A 21 -1.915 -5.055 -2.477 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.823 -5.393 -0.286 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.439 -4.749 -2.654 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.918 -6.343 -3.163 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.548 -5.895 -1.349 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.507 -4.519 -1.725 1.00 0.00 H new ATOM 362 N HIS A 22 -2.728 -7.556 0.502 1.00 0.00 N ATOM 363 CA HIS A 22 -2.328 -8.913 0.908 1.00 0.00 C ATOM 364 C HIS A 22 -3.442 -9.967 0.809 1.00 0.00 C ATOM 365 O HIS A 22 -3.193 -11.140 1.073 1.00 0.00 O ATOM 366 CB HIS A 22 -1.645 -8.890 2.277 1.00 0.00 C ATOM 367 CG HIS A 22 -2.437 -8.284 3.405 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.413 -8.931 4.158 1.00 0.00 N ATOM 369 CD2 HIS A 22 -2.134 -7.092 3.989 1.00 0.00 C ATOM 370 CE1 HIS A 22 -3.656 -8.122 5.203 1.00 0.00 C ATOM 371 NE2 HIS A 22 -2.886 -7.021 5.137 1.00 0.00 N ATOM 0 H HIS A 22 -2.833 -6.894 1.271 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.597 -9.247 0.171 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.389 -9.914 2.549 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.708 -8.341 2.183 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.440 -6.350 3.623 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.370 -8.327 5.987 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.864 -6.264 5.821 1.00 0.00 H new ATOM 379 N ILE A 23 -4.642 -9.578 0.360 1.00 0.00 N ATOM 380 CA ILE A 23 -5.753 -10.492 0.082 1.00 0.00 C ATOM 381 C ILE A 23 -5.705 -11.012 -1.373 1.00 0.00 C ATOM 382 O ILE A 23 -6.172 -12.115 -1.647 1.00 0.00 O ATOM 383 CB ILE A 23 -7.053 -9.749 0.470 1.00 0.00 C ATOM 384 CG1 ILE A 23 -7.190 -9.778 2.015 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.307 -10.286 -0.223 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.498 -9.210 2.584 1.00 0.00 C ATOM 0 H ILE A 23 -4.870 -8.601 0.177 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.692 -11.404 0.676 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.971 -8.721 0.117 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.089 -10.810 2.350 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.358 -9.221 2.445 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.176 -9.713 0.101 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.194 -10.193 -1.303 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.446 -11.335 0.038 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.483 -9.282 3.672 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.599 -8.165 2.291 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.342 -9.779 2.194 1.00 0.00 H new ATOM 398 N THR A 24 -5.111 -10.243 -2.294 1.00 0.00 N ATOM 399 CA THR A 24 -4.993 -10.556 -3.737 1.00 0.00 C ATOM 400 C THR A 24 -3.552 -10.651 -4.256 1.00 0.00 C ATOM 401 O THR A 24 -3.313 -11.332 -5.252 1.00 0.00 O ATOM 402 CB THR A 24 -5.717 -9.500 -4.586 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.160 -8.238 -4.314 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.214 -9.396 -4.303 1.00 0.00 C ATOM 0 H THR A 24 -4.681 -9.350 -2.053 1.00 0.00 H new ATOM 0 HA THR A 24 -5.450 -11.541 -3.835 1.00 0.00 H new ATOM 0 HB THR A 24 -5.591 -9.810 -5.623 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.065 -8.124 -3.345 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.653 -8.629 -4.942 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.690 -10.355 -4.507 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.369 -9.129 -3.258 1.00 0.00 H new ATOM 412 N ASN A 25 -2.608 -9.992 -3.572 1.00 0.00 N ATOM 413 CA ASN A 25 -1.192 -9.710 -3.887 1.00 0.00 C ATOM 414 C ASN A 25 -0.964 -8.450 -4.758 1.00 0.00 C ATOM 415 O ASN A 25 0.163 -8.215 -5.196 1.00 0.00 O ATOM 416 CB ASN A 25 -0.442 -10.938 -4.446 1.00 0.00 C ATOM 417 CG ASN A 25 -0.542 -12.161 -3.552 1.00 0.00 C ATOM 418 OD1 ASN A 25 0.250 -12.359 -2.644 1.00 0.00 O ATOM 419 ND2 ASN A 25 -1.520 -13.009 -3.796 1.00 0.00 N ATOM 0 H ASN A 25 -2.846 -9.590 -2.665 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.750 -9.475 -2.919 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.842 -11.182 -5.430 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.609 -10.682 -4.583 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.624 -13.846 -3.222 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.173 -12.829 -4.558 1.00 0.00 H new ATOM 426 N ALA A 26 -1.996 -7.636 -5.030 1.00 0.00 N ATOM 427 CA ALA A 26 -1.837 -6.402 -5.812 1.00 0.00 C ATOM 428 C ALA A 26 -0.971 -5.329 -5.108 1.00 0.00 C ATOM 429 O ALA A 26 -0.778 -5.360 -3.895 1.00 0.00 O ATOM 430 CB ALA A 26 -3.227 -5.847 -6.141 1.00 0.00 C ATOM 0 H ALA A 26 -2.951 -7.812 -4.719 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.298 -6.657 -6.725 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.125 -4.930 -6.722 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.785 -6.583 -6.720 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.762 -5.633 -5.216 1.00 0.00 H new ATOM 436 N SER A 27 -0.512 -4.322 -5.863 1.00 0.00 N ATOM 437 CA SER A 27 0.201 -3.133 -5.364 1.00 0.00 C ATOM 438 C SER A 27 -0.297 -1.864 -6.065 1.00 0.00 C ATOM 439 O SER A 27 -0.675 -1.897 -7.239 1.00 0.00 O ATOM 440 CB SER A 27 1.717 -3.280 -5.526 1.00 0.00 C ATOM 441 OG SER A 27 2.088 -3.745 -6.808 1.00 0.00 O ATOM 0 H SER A 27 -0.630 -4.310 -6.876 1.00 0.00 H new ATOM 0 HA SER A 27 -0.013 -3.044 -4.299 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.193 -2.317 -5.342 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.093 -3.970 -4.771 1.00 0.00 H new ATOM 0 HG SER A 27 3.064 -3.819 -6.859 1.00 0.00 H new ATOM 447 N GLN A 28 -0.299 -0.746 -5.333 1.00 0.00 N ATOM 448 CA GLN A 28 -0.565 0.616 -5.815 1.00 0.00 C ATOM 449 C GLN A 28 0.264 1.595 -4.989 1.00 0.00 C ATOM 450 O GLN A 28 0.586 1.299 -3.843 1.00 0.00 O ATOM 451 CB GLN A 28 -2.056 0.989 -5.656 1.00 0.00 C ATOM 452 CG GLN A 28 -2.994 0.392 -6.714 1.00 0.00 C ATOM 453 CD GLN A 28 -2.631 0.824 -8.131 1.00 0.00 C ATOM 454 OE1 GLN A 28 -3.026 1.877 -8.602 1.00 0.00 O ATOM 455 NE2 GLN A 28 -1.842 0.037 -8.835 1.00 0.00 N ATOM 0 H GLN A 28 -0.104 -0.766 -4.332 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.303 0.664 -6.872 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.392 0.665 -4.671 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.148 2.075 -5.683 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.962 -0.696 -6.650 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.019 0.694 -6.497 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.513 -0.843 -8.438 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.560 0.308 -9.777 1.00 0.00 H new ATOM 464 N PHE A 29 0.598 2.768 -5.538 1.00 0.00 N ATOM 465 CA PHE A 29 1.281 3.816 -4.766 1.00 0.00 C ATOM 466 C PHE A 29 0.275 4.762 -4.082 1.00 0.00 C ATOM 467 O PHE A 29 0.638 5.434 -3.119 1.00 0.00 O ATOM 468 CB PHE A 29 2.326 4.541 -5.626 1.00 0.00 C ATOM 469 CG PHE A 29 3.608 3.781 -5.984 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.672 2.369 -6.082 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.769 4.529 -6.277 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.838 1.743 -6.554 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.949 3.895 -6.705 1.00 0.00 C ATOM 474 CZ PHE A 29 5.978 2.502 -6.866 1.00 0.00 C ATOM 0 H PHE A 29 0.408 3.016 -6.509 1.00 0.00 H new ATOM 0 HA PHE A 29 1.834 3.344 -3.954 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.844 4.842 -6.556 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.613 5.455 -5.106 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.821 1.771 -5.793 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.751 5.604 -6.171 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.858 0.670 -6.678 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.833 4.481 -6.910 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.872 2.016 -7.228 1.00 0.00 H new ATOM 484 N GLU A 30 -0.983 4.813 -4.552 1.00 0.00 N ATOM 485 CA GLU A 30 -2.060 5.502 -3.831 1.00 0.00 C ATOM 486 C GLU A 30 -2.356 4.742 -2.530 1.00 0.00 C ATOM 487 O GLU A 30 -2.134 3.535 -2.442 1.00 0.00 O ATOM 488 CB GLU A 30 -3.314 5.639 -4.712 1.00 0.00 C ATOM 489 CG GLU A 30 -4.332 6.688 -4.210 1.00 0.00 C ATOM 490 CD GLU A 30 -5.566 6.143 -3.468 1.00 0.00 C ATOM 491 OE1 GLU A 30 -5.516 5.058 -2.854 1.00 0.00 O ATOM 492 OE2 GLU A 30 -6.605 6.847 -3.459 1.00 0.00 O ATOM 0 H GLU A 30 -1.276 4.384 -5.430 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.743 6.514 -3.581 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.006 5.904 -5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.809 4.670 -4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.812 7.379 -3.547 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.677 7.267 -5.067 1.00 0.00 H new ATOM 499 N ARG A 31 -2.768 5.477 -1.495 1.00 0.00 N ATOM 500 CA ARG A 31 -3.102 4.962 -0.163 1.00 0.00 C ATOM 501 C ARG A 31 -4.589 4.577 -0.005 1.00 0.00 C ATOM 502 O ARG A 31 -5.391 5.475 0.268 1.00 0.00 O ATOM 503 CB ARG A 31 -2.668 6.014 0.878 1.00 0.00 C ATOM 504 CG ARG A 31 -1.144 6.257 0.908 1.00 0.00 C ATOM 505 CD ARG A 31 -0.746 7.714 1.148 1.00 0.00 C ATOM 506 NE ARG A 31 -1.339 8.272 2.375 1.00 0.00 N ATOM 507 CZ ARG A 31 -1.440 9.558 2.683 1.00 0.00 C ATOM 508 NH1 ARG A 31 -0.852 10.494 1.973 1.00 0.00 N ATOM 509 NH2 ARG A 31 -2.154 9.926 3.712 1.00 0.00 N ATOM 0 H ARG A 31 -2.883 6.488 -1.563 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.561 4.028 -0.007 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.174 6.955 0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.996 5.693 1.866 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.704 5.638 1.690 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.716 5.926 -0.038 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.340 7.784 1.210 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.056 8.316 0.294 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.708 7.605 3.053 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.296 10.241 1.156 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.951 11.474 2.239 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.633 9.225 4.277 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.233 10.915 3.951 1.00 0.00 H new ATOM 523 N PRO A 32 -5.003 3.292 -0.093 1.00 0.00 N ATOM 524 CA PRO A 32 -6.349 2.833 0.259 1.00 0.00 C ATOM 525 C PRO A 32 -6.984 3.449 1.494 1.00 0.00 C ATOM 526 O PRO A 32 -8.008 4.116 1.347 1.00 0.00 O ATOM 527 CB PRO A 32 -6.266 1.316 0.272 1.00 0.00 C ATOM 528 CG PRO A 32 -5.554 1.217 -1.058 1.00 0.00 C ATOM 529 CD PRO A 32 -4.417 2.225 -0.904 1.00 0.00 C ATOM 0 HA PRO A 32 -7.060 3.191 -0.485 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.692 0.915 1.108 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -7.238 0.823 0.287 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.180 0.210 -1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.211 1.471 -1.889 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -3.551 1.780 -0.414 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.079 2.597 -1.871 1.00 0.00 H new ATOM 537 N SER A 33 -6.345 3.266 2.649 1.00 0.00 N ATOM 538 CA SER A 33 -6.658 3.933 3.910 1.00 0.00 C ATOM 539 C SER A 33 -5.363 4.127 4.703 1.00 0.00 C ATOM 540 O SER A 33 -4.638 3.157 4.950 1.00 0.00 O ATOM 541 CB SER A 33 -7.666 3.108 4.710 1.00 0.00 C ATOM 542 OG SER A 33 -8.017 3.824 5.874 1.00 0.00 O ATOM 0 H SER A 33 -5.560 2.620 2.734 1.00 0.00 H new ATOM 0 HA SER A 33 -7.107 4.906 3.711 1.00 0.00 H new ATOM 0 HB2 SER A 33 -8.552 2.908 4.108 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.237 2.142 4.976 1.00 0.00 H new ATOM 0 HG SER A 33 -8.665 3.305 6.395 1.00 0.00 H new ATOM 548 N GLY A 34 -5.036 5.382 5.027 1.00 0.00 N ATOM 549 CA GLY A 34 -3.791 5.812 5.673 1.00 0.00 C ATOM 550 C GLY A 34 -2.986 6.717 4.755 1.00 0.00 C ATOM 551 O GLY A 34 -3.522 7.778 4.381 1.00 0.00 O ATOM 552 OXT GLY A 34 -1.828 6.381 4.424 1.00 0.00 O ATOM 0 H GLY A 34 -5.663 6.164 4.837 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.021 6.339 6.599 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.196 4.939 5.942 1.00 0.00 H new TER 556 GLY A 34 HETATM 557 C1 NAG A 101 11.825 1.928 -5.324 1.00 0.00 C HETATM 558 C2 NAG A 101 11.276 2.782 -6.496 1.00 0.00 C HETATM 559 C3 NAG A 101 9.998 2.120 -7.055 1.00 0.00 C HETATM 560 C4 NAG A 101 10.293 0.681 -7.476 1.00 0.00 C HETATM 561 C5 NAG A 101 10.822 -0.121 -6.292 1.00 0.00 C HETATM 562 C6 NAG A 101 11.179 -1.577 -6.597 1.00 0.00 C HETATM 563 C7 NAG A 101 10.845 5.180 -6.885 1.00 0.00 C HETATM 564 C8 NAG A 101 10.706 6.568 -6.243 1.00 0.00 C HETATM 565 N2 NAG A 101 11.023 4.156 -6.053 1.00 0.00 N HETATM 566 O3 NAG A 101 9.512 2.801 -8.238 1.00 0.00 O HETATM 567 O4 NAG A 101 9.054 0.118 -7.918 1.00 0.00 O HETATM 568 O5 NAG A 101 12.042 0.549 -5.774 1.00 0.00 O HETATM 569 O6 NAG A 101 12.136 -1.950 -5.595 1.00 0.00 O HETATM 570 O7 NAG A 101 10.768 5.008 -8.100 1.00 0.00 O HETATM 0 HO6 NAG A 101 12.638 -1.158 -5.311 1.00 0.00 H new HETATM 0 HO4 NAG A 101 8.474 0.830 -8.260 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.173 3.464 -8.528 1.00 0.00 H new HETATM 0 HN2 NAG A 101 10.981 4.338 -5.050 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.845 6.575 -5.574 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.608 6.799 -5.676 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.566 7.317 -7.022 1.00 0.00 H new HETATM 0 H62 NAG A 101 10.297 -2.215 -6.555 1.00 0.00 H new HETATM 0 H61 NAG A 101 11.598 -1.678 -7.598 1.00 0.00 H new HETATM 0 H5 NAG A 101 10.006 -0.150 -5.569 1.00 0.00 H new HETATM 0 H4 NAG A 101 11.047 0.657 -8.263 1.00 0.00 H new HETATM 0 H3 NAG A 101 9.253 2.167 -6.261 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.017 2.830 -7.294 1.00 0.00 H new