USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 271 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 13 ASNHD21 : A 13 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 3.04 K(o=3.6,f=-5.4!) USER MOD Set 1.2: A 23 THR OG1 : rot -52:sc= 0.571 USER MOD Single : A 1 LYS N :NH3+ -176:sc= 1.13 (180deg=0.603) USER MOD Single : A 1 LYS NZ :NH3+ -179:sc= 2.45 (180deg=2.44) USER MOD Single : A 8 LYS NZ :NH3+ 140:sc= 2.19 (180deg=-0.801) USER MOD Single : A 10 MET CE :methyl 162:sc= -0.0292 (180deg=-0.621) USER MOD Single : A 15 THR OG1 : rot 64:sc= 2.02 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0.588 K(o=0.59,f=-5.2!) USER MOD Single : A 24 ASN : amide:sc= 0.936 K(o=0.94,f=-0.11) USER MOD Single : A 26 SER OG : rot 37:sc= 0.0477 USER MOD Single : A 27 GLN : amide:sc= 1.22 K(o=1.2,f=0.17) USER MOD Single : A 32 SER OG : rot 0:sc= 1.17 USER MOD Single : A 101 NAG O3 : rot 19:sc= 1.13 USER MOD Single : A 101 NAG O4 : rot -75:sc= 0.377 USER MOD Single : A 101 NAG O6 : rot 23:sc= 0.124 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.154 -5.863 3.809 1.00 0.00 N ATOM 2 CA LYS A 1 -10.263 -7.000 3.470 1.00 0.00 C ATOM 3 C LYS A 1 -9.427 -6.802 2.184 1.00 0.00 C ATOM 4 O LYS A 1 -8.929 -7.799 1.666 1.00 0.00 O ATOM 5 CB LYS A 1 -11.062 -8.328 3.475 1.00 0.00 C ATOM 6 CG LYS A 1 -12.401 -8.358 2.707 1.00 0.00 C ATOM 7 CD LYS A 1 -12.366 -8.213 1.175 1.00 0.00 C ATOM 8 CE LYS A 1 -11.788 -9.439 0.448 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.414 -9.208 -0.051 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.625 -6.050 4.717 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.592 -4.991 3.883 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.871 -5.750 3.064 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.509 -7.049 4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.421 -9.108 3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.263 -8.595 4.512 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.897 -9.300 2.941 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.029 -7.560 3.102 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.378 -8.032 0.813 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.773 -7.336 0.916 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.786 -10.292 1.127 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.436 -9.700 -0.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.077 -10.058 -0.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.414 -8.401 -0.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.784 -9.003 0.750 1.00 0.00 H new ATOM 25 N LEU A 2 -9.243 -5.563 1.700 1.00 0.00 N ATOM 26 CA LEU A 2 -8.635 -5.134 0.426 1.00 0.00 C ATOM 27 C LEU A 2 -9.370 -5.621 -0.854 1.00 0.00 C ATOM 28 O LEU A 2 -10.021 -6.669 -0.839 1.00 0.00 O ATOM 29 CB LEU A 2 -7.130 -5.481 0.371 1.00 0.00 C ATOM 30 CG LEU A 2 -6.122 -4.545 1.068 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.140 -3.137 0.474 1.00 0.00 C ATOM 32 CD2 LEU A 2 -6.299 -4.450 2.582 1.00 0.00 C ATOM 0 H LEU A 2 -9.546 -4.755 2.244 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.751 -4.050 0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.006 -6.476 0.799 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.846 -5.548 -0.679 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.155 -5.011 0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.415 -2.513 0.996 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.883 -3.185 -0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.136 -2.707 0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.551 -3.772 2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.296 -4.072 2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.177 -5.438 3.025 1.00 0.00 H new ATOM 44 N PRO A 3 -9.259 -4.897 -1.992 1.00 0.00 N ATOM 45 CA PRO A 3 -9.778 -5.348 -3.289 1.00 0.00 C ATOM 46 C PRO A 3 -9.145 -6.673 -3.790 1.00 0.00 C ATOM 47 O PRO A 3 -8.100 -7.083 -3.279 1.00 0.00 O ATOM 48 CB PRO A 3 -9.519 -4.191 -4.268 1.00 0.00 C ATOM 49 CG PRO A 3 -9.327 -2.972 -3.375 1.00 0.00 C ATOM 50 CD PRO A 3 -8.689 -3.563 -2.124 1.00 0.00 C ATOM 0 HA PRO A 3 -10.839 -5.583 -3.202 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.636 -4.378 -4.879 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.357 -4.054 -4.952 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.684 -2.226 -3.842 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.274 -2.481 -3.152 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.604 -3.607 -2.220 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.907 -2.954 -1.247 1.00 0.00 H new ATOM 58 N PRO A 4 -9.733 -7.337 -4.811 1.00 0.00 N ATOM 59 CA PRO A 4 -9.329 -8.656 -5.321 1.00 0.00 C ATOM 60 C PRO A 4 -7.817 -8.888 -5.496 1.00 0.00 C ATOM 61 O PRO A 4 -7.206 -8.444 -6.469 1.00 0.00 O ATOM 62 CB PRO A 4 -10.110 -8.850 -6.625 1.00 0.00 C ATOM 63 CG PRO A 4 -11.405 -8.094 -6.348 1.00 0.00 C ATOM 64 CD PRO A 4 -10.931 -6.900 -5.522 1.00 0.00 C ATOM 0 HA PRO A 4 -9.569 -9.409 -4.570 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.576 -8.441 -7.483 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.292 -9.904 -6.836 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.894 -7.779 -7.270 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.121 -8.706 -5.800 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.712 -6.047 -6.164 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.703 -6.582 -4.822 1.00 0.00 H new ATOM 72 N GLY A 5 -7.217 -9.605 -4.538 1.00 0.00 N ATOM 73 CA GLY A 5 -5.810 -10.014 -4.549 1.00 0.00 C ATOM 74 C GLY A 5 -4.824 -9.007 -3.950 1.00 0.00 C ATOM 75 O GLY A 5 -3.646 -9.338 -3.838 1.00 0.00 O ATOM 0 H GLY A 5 -7.715 -9.926 -3.708 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.719 -10.953 -4.003 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.516 -10.214 -5.579 1.00 0.00 H new ATOM 79 N TRP A 6 -5.275 -7.801 -3.578 1.00 0.00 N ATOM 80 CA TRP A 6 -4.424 -6.762 -3.001 1.00 0.00 C ATOM 81 C TRP A 6 -4.162 -6.994 -1.509 1.00 0.00 C ATOM 82 O TRP A 6 -5.051 -7.418 -0.772 1.00 0.00 O ATOM 83 CB TRP A 6 -5.076 -5.397 -3.228 1.00 0.00 C ATOM 84 CG TRP A 6 -5.020 -4.915 -4.642 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.985 -5.078 -5.574 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.923 -4.229 -5.317 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.583 -4.499 -6.762 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.313 -3.971 -6.665 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.622 -3.840 -4.935 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.462 -3.344 -7.587 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.755 -3.225 -5.858 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.174 -2.965 -7.174 1.00 0.00 C ATOM 0 H TRP A 6 -6.251 -7.521 -3.672 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.455 -6.797 -3.499 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.119 -5.449 -2.916 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.588 -4.663 -2.587 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.926 -5.583 -5.414 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.155 -4.466 -7.606 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.287 -4.016 -3.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.792 -3.156 -8.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.757 -2.950 -5.551 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.507 -2.474 -7.867 1.00 0.00 H new ATOM 103 N GLU A 7 -2.946 -6.682 -1.053 1.00 0.00 N ATOM 104 CA GLU A 7 -2.538 -6.800 0.349 1.00 0.00 C ATOM 105 C GLU A 7 -1.332 -5.871 0.638 1.00 0.00 C ATOM 106 O GLU A 7 -0.638 -5.440 -0.286 1.00 0.00 O ATOM 107 CB GLU A 7 -2.234 -8.289 0.602 1.00 0.00 C ATOM 108 CG GLU A 7 -2.477 -8.792 2.033 1.00 0.00 C ATOM 109 CD GLU A 7 -1.368 -8.381 2.993 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.244 -8.924 2.870 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.605 -7.459 3.807 1.00 0.00 O ATOM 0 H GLU A 7 -2.204 -6.334 -1.660 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.324 -6.477 1.032 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.842 -8.884 -0.079 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.191 -8.475 0.345 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.429 -8.403 2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.560 -9.879 2.023 1.00 0.00 H new ATOM 118 N LYS A 8 -1.076 -5.544 1.912 1.00 0.00 N ATOM 119 CA LYS A 8 0.010 -4.671 2.388 1.00 0.00 C ATOM 120 C LYS A 8 1.390 -5.323 2.224 1.00 0.00 C ATOM 121 O LYS A 8 1.558 -6.515 2.493 1.00 0.00 O ATOM 122 CB LYS A 8 -0.315 -4.296 3.855 1.00 0.00 C ATOM 123 CG LYS A 8 0.824 -3.833 4.782 1.00 0.00 C ATOM 124 CD LYS A 8 1.784 -4.901 5.355 1.00 0.00 C ATOM 125 CE LYS A 8 1.152 -6.154 5.995 1.00 0.00 C ATOM 126 NZ LYS A 8 0.738 -7.186 5.010 1.00 0.00 N ATOM 0 H LYS A 8 -1.649 -5.898 2.678 1.00 0.00 H new ATOM 0 HA LYS A 8 0.067 -3.765 1.784 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.063 -3.503 3.833 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.784 -5.164 4.319 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.424 -3.107 4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.374 -3.305 5.623 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.442 -5.229 4.550 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.413 -4.421 6.105 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.866 -6.595 6.691 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.282 -5.853 6.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.967 -8.131 5.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.287 -7.117 4.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.244 -7.033 4.114 1.00 0.00 H new ATOM 140 N ARG A 9 2.411 -4.518 1.907 1.00 0.00 N ATOM 141 CA ARG A 9 3.831 -4.913 1.872 1.00 0.00 C ATOM 142 C ARG A 9 4.738 -3.813 2.440 1.00 0.00 C ATOM 143 O ARG A 9 4.297 -2.691 2.688 1.00 0.00 O ATOM 144 CB ARG A 9 4.269 -5.182 0.426 1.00 0.00 C ATOM 145 CG ARG A 9 3.572 -6.286 -0.369 1.00 0.00 C ATOM 146 CD ARG A 9 3.706 -7.698 0.228 1.00 0.00 C ATOM 147 NE ARG A 9 2.417 -8.312 0.598 1.00 0.00 N ATOM 148 CZ ARG A 9 1.800 -9.341 0.029 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.152 -9.835 -1.134 1.00 0.00 N ATOM 150 NH2 ARG A 9 0.789 -9.919 0.617 1.00 0.00 N ATOM 0 H ARG A 9 2.270 -3.539 1.659 1.00 0.00 H new ATOM 0 HA ARG A 9 3.927 -5.812 2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.152 -4.252 -0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.334 -5.412 0.443 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.513 -6.041 -0.451 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.976 -6.295 -1.381 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.211 -8.341 -0.493 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.342 -7.650 1.112 1.00 0.00 H new ATOM 0 HE ARG A 9 1.937 -7.892 1.394 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.934 -9.427 -1.646 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.644 -10.627 -1.526 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.465 -9.581 1.523 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.323 -10.709 0.170 1.00 0.00 H new ATOM 164 N MET A 10 6.030 -4.135 2.574 1.00 0.00 N ATOM 165 CA MET A 10 7.071 -3.265 3.117 1.00 0.00 C ATOM 166 C MET A 10 8.435 -3.687 2.552 1.00 0.00 C ATOM 167 O MET A 10 8.864 -4.823 2.738 1.00 0.00 O ATOM 168 CB MET A 10 7.038 -3.361 4.650 1.00 0.00 C ATOM 169 CG MET A 10 7.947 -2.344 5.344 1.00 0.00 C ATOM 170 SD MET A 10 7.611 -2.259 7.124 1.00 0.00 S ATOM 171 CE MET A 10 8.749 -0.945 7.626 1.00 0.00 C ATOM 0 H MET A 10 6.390 -5.048 2.294 1.00 0.00 H new ATOM 0 HA MET A 10 6.899 -2.228 2.830 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.014 -3.215 4.993 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.335 -4.366 4.950 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.990 -2.616 5.182 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.802 -1.360 4.898 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.448 -0.555 8.598 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.761 -1.346 7.693 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.725 -0.142 6.890 1.00 0.00 H new ATOM 181 N PHE A 11 9.083 -2.791 1.801 1.00 0.00 N ATOM 182 CA PHE A 11 10.423 -2.984 1.244 1.00 0.00 C ATOM 183 C PHE A 11 11.492 -3.022 2.350 1.00 0.00 C ATOM 184 O PHE A 11 11.318 -2.426 3.413 1.00 0.00 O ATOM 185 CB PHE A 11 10.727 -1.856 0.252 1.00 0.00 C ATOM 186 CG PHE A 11 9.998 -1.960 -1.075 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.339 -2.997 -1.969 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.034 -1.003 -1.453 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.730 -3.072 -3.234 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.435 -1.079 -2.723 1.00 0.00 C ATOM 191 CZ PHE A 11 8.783 -2.107 -3.613 1.00 0.00 C ATOM 0 H PHE A 11 8.678 -1.887 1.558 1.00 0.00 H new ATOM 0 HA PHE A 11 10.448 -3.944 0.729 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.471 -0.904 0.717 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.800 -1.839 0.060 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.071 -3.737 -1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.757 -0.214 -0.769 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.990 -3.870 -3.913 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.702 -0.341 -3.015 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.323 -2.156 -4.589 1.00 0.00 H new ATOM 201 N ALA A 12 12.644 -3.644 2.067 1.00 0.00 N ATOM 202 CA ALA A 12 13.753 -3.793 3.020 1.00 0.00 C ATOM 203 C ALA A 12 14.390 -2.465 3.486 1.00 0.00 C ATOM 204 O ALA A 12 15.077 -2.443 4.502 1.00 0.00 O ATOM 205 CB ALA A 12 14.806 -4.709 2.385 1.00 0.00 C ATOM 0 H ALA A 12 12.835 -4.064 1.157 1.00 0.00 H new ATOM 0 HA ALA A 12 13.341 -4.228 3.930 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.641 -4.836 3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.361 -5.681 2.171 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.165 -4.262 1.458 1.00 0.00 H new ATOM 211 N ASN A 13 14.139 -1.356 2.776 1.00 0.00 N ATOM 212 CA ASN A 13 14.502 0.004 3.196 1.00 0.00 C ATOM 213 C ASN A 13 13.452 0.658 4.130 1.00 0.00 C ATOM 214 O ASN A 13 13.644 1.798 4.545 1.00 0.00 O ATOM 215 CB ASN A 13 14.760 0.854 1.931 1.00 0.00 C ATOM 216 CG ASN A 13 13.542 0.989 1.022 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.417 0.731 1.446 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.751 1.339 -0.246 1.00 0.00 N ATOM 0 H ASN A 13 13.667 -1.381 1.872 1.00 0.00 H new ATOM 0 HA ASN A 13 15.410 -0.051 3.797 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.088 1.848 2.233 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.577 0.407 1.365 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.696 1.547 -0.568 1.00 0.00 H new ATOM 224 N GLY A 14 12.341 -0.033 4.431 1.00 0.00 N ATOM 225 CA GLY A 14 11.242 0.455 5.267 1.00 0.00 C ATOM 226 C GLY A 14 10.057 1.062 4.503 1.00 0.00 C ATOM 227 O GLY A 14 9.225 1.719 5.124 1.00 0.00 O ATOM 0 H GLY A 14 12.182 -0.979 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.876 -0.372 5.876 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.634 1.206 5.952 1.00 0.00 H new ATOM 231 N THR A 15 9.953 0.873 3.179 1.00 0.00 N ATOM 232 CA THR A 15 8.976 1.599 2.348 1.00 0.00 C ATOM 233 C THR A 15 7.716 0.762 2.180 1.00 0.00 C ATOM 234 O THR A 15 7.783 -0.333 1.627 1.00 0.00 O ATOM 235 CB THR A 15 9.583 1.966 0.986 1.00 0.00 C ATOM 236 OG1 THR A 15 10.782 2.660 1.206 1.00 0.00 O ATOM 237 CG2 THR A 15 8.699 2.838 0.099 1.00 0.00 C ATOM 0 H THR A 15 10.537 0.220 2.657 1.00 0.00 H new ATOM 0 HA THR A 15 8.709 2.529 2.850 1.00 0.00 H new ATOM 0 HB THR A 15 9.720 1.022 0.458 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.423 2.071 1.656 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.214 3.043 -0.839 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.764 2.317 -0.107 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.486 3.778 0.609 1.00 0.00 H new ATOM 245 N VAL A 16 6.565 1.274 2.629 1.00 0.00 N ATOM 246 CA VAL A 16 5.304 0.520 2.655 1.00 0.00 C ATOM 247 C VAL A 16 4.500 0.808 1.390 1.00 0.00 C ATOM 248 O VAL A 16 4.458 1.930 0.888 1.00 0.00 O ATOM 249 CB VAL A 16 4.497 0.849 3.932 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.011 0.452 3.877 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.117 0.099 5.117 1.00 0.00 C ATOM 0 H VAL A 16 6.480 2.226 2.986 1.00 0.00 H new ATOM 0 HA VAL A 16 5.526 -0.547 2.679 1.00 0.00 H new ATOM 0 HB VAL A 16 4.541 1.933 4.032 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.527 0.722 4.816 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.524 0.976 3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.927 -0.624 3.721 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.556 0.324 6.024 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.084 -0.974 4.926 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.153 0.413 5.245 1.00 0.00 H new ATOM 261 N TYR A 17 3.881 -0.251 0.871 1.00 0.00 N ATOM 262 CA TYR A 17 3.089 -0.250 -0.354 1.00 0.00 C ATOM 263 C TYR A 17 2.004 -1.327 -0.274 1.00 0.00 C ATOM 264 O TYR A 17 1.929 -2.081 0.698 1.00 0.00 O ATOM 265 CB TYR A 17 4.020 -0.477 -1.566 1.00 0.00 C ATOM 266 CG TYR A 17 4.762 -1.804 -1.615 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.927 -1.952 -0.840 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.347 -2.856 -2.462 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.711 -3.113 -0.934 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.131 -4.020 -2.564 1.00 0.00 C ATOM 271 CZ TYR A 17 6.329 -4.140 -1.825 1.00 0.00 C ATOM 272 OH TYR A 17 7.082 -5.266 -1.935 1.00 0.00 O ATOM 0 H TYR A 17 3.920 -1.170 1.312 1.00 0.00 H new ATOM 0 HA TYR A 17 2.594 0.714 -0.476 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.425 -0.386 -2.475 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.757 0.326 -1.585 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.222 -1.163 -0.164 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.432 -2.767 -3.029 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.600 -3.220 -0.329 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.815 -4.826 -3.210 1.00 0.00 H new ATOM 0 HH TYR A 17 6.675 -5.869 -2.592 1.00 0.00 H new ATOM 282 N TYR A 18 1.201 -1.437 -1.330 1.00 0.00 N ATOM 283 CA TYR A 18 0.250 -2.528 -1.518 1.00 0.00 C ATOM 284 C TYR A 18 0.585 -3.282 -2.795 1.00 0.00 C ATOM 285 O TYR A 18 1.014 -2.690 -3.786 1.00 0.00 O ATOM 286 CB TYR A 18 -1.183 -1.987 -1.508 1.00 0.00 C ATOM 287 CG TYR A 18 -1.470 -1.266 -0.210 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.053 0.071 -0.068 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.019 -1.960 0.885 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.160 0.708 1.176 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.125 -1.321 2.133 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.701 0.019 2.281 1.00 0.00 C ATOM 293 OH TYR A 18 -1.809 0.653 3.478 1.00 0.00 O ATOM 0 H TYR A 18 1.194 -0.758 -2.092 1.00 0.00 H new ATOM 0 HA TYR A 18 0.324 -3.236 -0.693 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.327 -1.307 -2.348 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.888 -2.808 -1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.651 0.605 -0.916 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.357 -2.979 0.767 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.827 1.729 1.288 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.531 -1.855 2.980 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.202 0.043 4.137 1.00 0.00 H new ATOM 303 N PHE A 19 0.397 -4.599 -2.752 1.00 0.00 N ATOM 304 CA PHE A 19 0.773 -5.544 -3.794 1.00 0.00 C ATOM 305 C PHE A 19 -0.399 -6.466 -4.091 1.00 0.00 C ATOM 306 O PHE A 19 -1.086 -6.916 -3.175 1.00 0.00 O ATOM 307 CB PHE A 19 1.965 -6.356 -3.299 1.00 0.00 C ATOM 308 CG PHE A 19 2.565 -7.336 -4.286 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.600 -6.918 -5.141 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.143 -8.679 -4.304 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.226 -7.840 -5.995 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.782 -9.604 -5.149 1.00 0.00 C ATOM 313 CZ PHE A 19 3.825 -9.186 -5.991 1.00 0.00 C ATOM 0 H PHE A 19 -0.042 -5.055 -1.952 1.00 0.00 H new ATOM 0 HA PHE A 19 1.041 -5.014 -4.708 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.746 -5.662 -2.988 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.658 -6.909 -2.411 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.914 -5.885 -5.141 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.329 -8.999 -3.670 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.016 -7.514 -6.655 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.470 -10.638 -5.150 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.318 -9.899 -6.635 1.00 0.00 H new ATOM 323 N ASN A 20 -0.601 -6.766 -5.368 1.00 0.00 N ATOM 324 CA ASN A 20 -1.625 -7.679 -5.825 1.00 0.00 C ATOM 325 C ASN A 20 -1.020 -9.063 -6.080 1.00 0.00 C ATOM 326 O ASN A 20 -0.510 -9.337 -7.167 1.00 0.00 O ATOM 327 CB ASN A 20 -2.298 -7.083 -7.056 1.00 0.00 C ATOM 328 CG ASN A 20 -3.510 -7.912 -7.421 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.382 -8.949 -8.059 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.678 -7.494 -6.987 1.00 0.00 N ATOM 0 H ASN A 20 -0.043 -6.370 -6.125 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.392 -7.817 -5.063 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.595 -6.053 -6.858 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.597 -7.058 -7.890 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.518 -8.039 -7.179 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.744 -6.624 -6.458 1.00 0.00 H new ATOM 337 N HIS A 21 -1.094 -9.963 -5.094 1.00 0.00 N ATOM 338 CA HIS A 21 -0.522 -11.311 -5.216 1.00 0.00 C ATOM 339 C HIS A 21 -1.333 -12.274 -6.112 1.00 0.00 C ATOM 340 O HIS A 21 -1.164 -13.486 -6.021 1.00 0.00 O ATOM 341 CB HIS A 21 -0.092 -11.860 -3.840 1.00 0.00 C ATOM 342 CG HIS A 21 -1.100 -11.803 -2.722 1.00 0.00 C ATOM 343 ND1 HIS A 21 -0.813 -11.384 -1.417 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.403 -12.198 -2.802 1.00 0.00 C ATOM 345 CE1 HIS A 21 -1.967 -11.536 -0.744 1.00 0.00 C ATOM 346 NE2 HIS A 21 -2.936 -12.011 -1.546 1.00 0.00 N ATOM 0 H HIS A 21 -1.546 -9.782 -4.198 1.00 0.00 H new ATOM 0 HA HIS A 21 0.400 -11.221 -5.790 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.206 -12.900 -3.971 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.795 -11.312 -3.521 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.913 -12.580 -3.674 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.098 -11.307 0.303 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -3.900 -12.200 -1.271 1.00 0.00 H new ATOM 354 N ILE A 22 -2.190 -11.735 -6.995 1.00 0.00 N ATOM 355 CA ILE A 22 -2.881 -12.465 -8.072 1.00 0.00 C ATOM 356 C ILE A 22 -2.354 -12.003 -9.455 1.00 0.00 C ATOM 357 O ILE A 22 -2.501 -12.724 -10.438 1.00 0.00 O ATOM 358 CB ILE A 22 -4.421 -12.339 -7.902 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.844 -12.981 -6.557 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.194 -12.977 -9.074 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.353 -12.984 -6.273 1.00 0.00 C ATOM 0 H ILE A 22 -2.429 -10.744 -6.978 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.660 -13.530 -8.009 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.673 -11.279 -7.901 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.486 -14.010 -6.537 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.340 -12.452 -5.748 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.265 -12.863 -8.908 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.916 -12.483 -10.005 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.948 -14.037 -9.138 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.541 -13.455 -5.308 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.722 -11.958 -6.254 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.869 -13.540 -7.055 1.00 0.00 H new ATOM 373 N THR A 23 -1.684 -10.841 -9.538 1.00 0.00 N ATOM 374 CA THR A 23 -1.212 -10.225 -10.799 1.00 0.00 C ATOM 375 C THR A 23 0.222 -9.688 -10.753 1.00 0.00 C ATOM 376 O THR A 23 0.757 -9.327 -11.799 1.00 0.00 O ATOM 377 CB THR A 23 -2.104 -9.040 -11.193 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.047 -8.080 -10.163 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.567 -9.419 -11.436 1.00 0.00 C ATOM 0 H THR A 23 -1.448 -10.288 -8.714 1.00 0.00 H new ATOM 0 HA THR A 23 -1.254 -11.041 -11.521 1.00 0.00 H new ATOM 0 HB THR A 23 -1.723 -8.654 -12.138 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.251 -8.508 -9.305 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.133 -8.529 -11.710 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.625 -10.148 -12.244 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.987 -9.850 -10.527 1.00 0.00 H new ATOM 387 N ASN A 24 0.836 -9.596 -9.566 1.00 0.00 N ATOM 388 CA ASN A 24 2.109 -8.922 -9.304 1.00 0.00 C ATOM 389 C ASN A 24 2.045 -7.381 -9.477 1.00 0.00 C ATOM 390 O ASN A 24 3.095 -6.735 -9.481 1.00 0.00 O ATOM 391 CB ASN A 24 3.237 -9.627 -10.097 1.00 0.00 C ATOM 392 CG ASN A 24 4.608 -9.581 -9.435 1.00 0.00 C ATOM 393 OD1 ASN A 24 5.162 -10.595 -9.046 1.00 0.00 O ATOM 394 ND2 ASN A 24 5.193 -8.414 -9.278 1.00 0.00 N ATOM 0 H ASN A 24 0.437 -10.010 -8.724 1.00 0.00 H new ATOM 0 HA ASN A 24 2.349 -9.024 -8.246 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.958 -10.669 -10.250 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.310 -9.169 -11.083 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.108 -8.358 -8.832 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.731 -7.564 -9.603 1.00 0.00 H new ATOM 401 N ALA A 25 0.855 -6.764 -9.604 1.00 0.00 N ATOM 402 CA ALA A 25 0.765 -5.298 -9.554 1.00 0.00 C ATOM 403 C ALA A 25 1.174 -4.742 -8.168 1.00 0.00 C ATOM 404 O ALA A 25 1.063 -5.436 -7.157 1.00 0.00 O ATOM 405 CB ALA A 25 -0.655 -4.867 -9.940 1.00 0.00 C ATOM 0 H ALA A 25 -0.034 -7.245 -9.738 1.00 0.00 H new ATOM 0 HA ALA A 25 1.471 -4.878 -10.270 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.728 -3.780 -9.905 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.879 -5.213 -10.949 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.370 -5.301 -9.241 1.00 0.00 H new ATOM 411 N SER A 26 1.614 -3.478 -8.102 1.00 0.00 N ATOM 412 CA SER A 26 2.030 -2.813 -6.854 1.00 0.00 C ATOM 413 C SER A 26 1.792 -1.305 -6.904 1.00 0.00 C ATOM 414 O SER A 26 2.104 -0.687 -7.923 1.00 0.00 O ATOM 415 CB SER A 26 3.522 -3.037 -6.585 1.00 0.00 C ATOM 416 OG SER A 26 4.294 -2.578 -7.679 1.00 0.00 O ATOM 0 H SER A 26 1.693 -2.878 -8.923 1.00 0.00 H new ATOM 0 HA SER A 26 1.426 -3.253 -6.060 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.817 -2.511 -5.677 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.713 -4.097 -6.416 1.00 0.00 H new ATOM 0 HG SER A 26 3.887 -1.767 -8.049 1.00 0.00 H new ATOM 422 N GLN A 27 1.339 -0.711 -5.793 1.00 0.00 N ATOM 423 CA GLN A 27 1.125 0.735 -5.669 1.00 0.00 C ATOM 424 C GLN A 27 1.442 1.266 -4.260 1.00 0.00 C ATOM 425 O GLN A 27 1.101 0.643 -3.252 1.00 0.00 O ATOM 426 CB GLN A 27 -0.312 1.091 -6.098 1.00 0.00 C ATOM 427 CG GLN A 27 -1.420 0.469 -5.229 1.00 0.00 C ATOM 428 CD GLN A 27 -2.805 0.751 -5.805 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.216 0.185 -6.805 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.568 1.642 -5.206 1.00 0.00 N ATOM 0 H GLN A 27 1.108 -1.228 -4.945 1.00 0.00 H new ATOM 0 HA GLN A 27 1.828 1.231 -6.338 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.423 2.175 -6.081 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.457 0.772 -7.130 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.267 -0.608 -5.157 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.357 0.868 -4.217 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.233 2.120 -4.370 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.494 1.854 -5.579 1.00 0.00 H new ATOM 439 N PHE A 28 2.068 2.449 -4.201 1.00 0.00 N ATOM 440 CA PHE A 28 2.282 3.210 -2.964 1.00 0.00 C ATOM 441 C PHE A 28 1.013 3.948 -2.506 1.00 0.00 C ATOM 442 O PHE A 28 0.774 4.082 -1.308 1.00 0.00 O ATOM 443 CB PHE A 28 3.414 4.222 -3.184 1.00 0.00 C ATOM 444 CG PHE A 28 4.740 3.580 -3.529 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.426 2.845 -2.546 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.280 3.692 -4.826 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.638 2.213 -2.859 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.502 3.066 -5.133 1.00 0.00 C ATOM 449 CZ PHE A 28 7.182 2.327 -4.150 1.00 0.00 C ATOM 0 H PHE A 28 2.447 2.912 -5.027 1.00 0.00 H new ATOM 0 HA PHE A 28 2.548 2.502 -2.179 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.130 4.904 -3.986 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.534 4.823 -2.282 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.019 2.767 -1.549 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.757 4.257 -5.583 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.155 1.637 -2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.918 3.154 -6.126 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.121 1.848 -4.386 1.00 0.00 H new ATOM 459 N GLU A 29 0.188 4.410 -3.456 1.00 0.00 N ATOM 460 CA GLU A 29 -1.119 5.016 -3.189 1.00 0.00 C ATOM 461 C GLU A 29 -2.034 3.993 -2.506 1.00 0.00 C ATOM 462 O GLU A 29 -2.461 3.025 -3.139 1.00 0.00 O ATOM 463 CB GLU A 29 -1.737 5.493 -4.520 1.00 0.00 C ATOM 464 CG GLU A 29 -1.360 6.939 -4.876 1.00 0.00 C ATOM 465 CD GLU A 29 -2.084 7.908 -3.939 1.00 0.00 C ATOM 466 OE1 GLU A 29 -3.315 8.068 -4.091 1.00 0.00 O ATOM 467 OE2 GLU A 29 -1.482 8.342 -2.934 1.00 0.00 O ATOM 0 H GLU A 29 0.417 4.371 -4.449 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.002 5.872 -2.524 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.412 4.831 -5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.822 5.411 -4.460 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.282 7.075 -4.792 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.628 7.150 -5.911 1.00 0.00 H new ATOM 474 N ARG A 30 -2.336 4.193 -1.216 1.00 0.00 N ATOM 475 CA ARG A 30 -3.081 3.207 -0.426 1.00 0.00 C ATOM 476 C ARG A 30 -4.514 2.965 -0.955 1.00 0.00 C ATOM 477 O ARG A 30 -5.312 3.910 -0.983 1.00 0.00 O ATOM 478 CB ARG A 30 -2.970 3.463 1.090 1.00 0.00 C ATOM 479 CG ARG A 30 -3.839 4.498 1.818 1.00 0.00 C ATOM 480 CD ARG A 30 -3.656 5.959 1.387 1.00 0.00 C ATOM 481 NE ARG A 30 -4.314 6.200 0.098 1.00 0.00 N ATOM 482 CZ ARG A 30 -3.910 6.960 -0.904 1.00 0.00 C ATOM 483 NH1 ARG A 30 -2.931 7.822 -0.776 1.00 0.00 N ATOM 484 NH2 ARG A 30 -4.470 6.797 -2.074 1.00 0.00 N ATOM 0 H ARG A 30 -2.074 5.031 -0.697 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.591 2.244 -0.571 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.147 2.506 1.581 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.933 3.734 1.285 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.885 4.227 1.676 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.633 4.428 2.886 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.073 6.623 2.145 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.594 6.191 1.309 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.201 5.717 -0.043 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.454 7.923 0.120 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.646 8.392 -1.572 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.201 6.096 -2.196 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.176 7.371 -2.864 1.00 0.00 H new ATOM 498 N PRO A 31 -4.846 1.738 -1.407 1.00 0.00 N ATOM 499 CA PRO A 31 -6.204 1.341 -1.762 1.00 0.00 C ATOM 500 C PRO A 31 -7.026 1.063 -0.489 1.00 0.00 C ATOM 501 O PRO A 31 -6.548 1.237 0.636 1.00 0.00 O ATOM 502 CB PRO A 31 -6.015 0.091 -2.632 1.00 0.00 C ATOM 503 CG PRO A 31 -4.790 -0.584 -2.019 1.00 0.00 C ATOM 504 CD PRO A 31 -3.979 0.568 -1.434 1.00 0.00 C ATOM 0 HA PRO A 31 -6.759 2.111 -2.298 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.890 -0.558 -2.599 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.850 0.350 -3.678 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.074 -1.301 -1.249 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.220 -1.131 -2.770 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.633 0.323 -0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.093 0.760 -2.039 1.00 0.00 H new ATOM 512 N SER A 32 -8.285 0.637 -0.631 1.00 0.00 N ATOM 513 CA SER A 32 -9.102 0.166 0.494 1.00 0.00 C ATOM 514 C SER A 32 -10.235 -0.741 0.012 1.00 0.00 C ATOM 515 O SER A 32 -10.572 -0.745 -1.172 1.00 0.00 O ATOM 516 CB SER A 32 -9.661 1.362 1.279 1.00 0.00 C ATOM 517 OG SER A 32 -8.607 1.971 1.998 1.00 0.00 O ATOM 0 H SER A 32 -8.767 0.609 -1.529 1.00 0.00 H new ATOM 0 HA SER A 32 -8.466 -0.422 1.156 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.117 2.080 0.598 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.443 1.032 1.963 1.00 0.00 H new ATOM 0 HG SER A 32 -7.771 1.492 1.821 1.00 0.00 H new ATOM 523 N GLY A 33 -10.796 -1.517 0.943 1.00 0.00 N ATOM 524 CA GLY A 33 -11.796 -2.566 0.732 1.00 0.00 C ATOM 525 C GLY A 33 -11.631 -3.656 1.781 1.00 0.00 C ATOM 526 O GLY A 33 -12.286 -4.713 1.671 1.00 0.00 O ATOM 527 OXT GLY A 33 -10.767 -3.497 2.679 1.00 0.00 O ATOM 0 H GLY A 33 -10.547 -1.423 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.799 -2.142 0.790 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.686 -2.990 -0.266 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.759 1.056 -1.273 1.00 0.00 C HETATM 533 C2 NAG A 101 12.333 2.277 -2.119 1.00 0.00 C HETATM 534 C3 NAG A 101 11.249 1.751 -3.076 1.00 0.00 C HETATM 535 C4 NAG A 101 11.896 0.731 -4.005 1.00 0.00 C HETATM 536 C5 NAG A 101 12.463 -0.452 -3.214 1.00 0.00 C HETATM 537 C6 NAG A 101 13.219 -1.476 -4.059 1.00 0.00 C HETATM 538 C7 NAG A 101 11.694 4.626 -1.751 1.00 0.00 C HETATM 539 C8 NAG A 101 11.286 5.690 -0.724 1.00 0.00 C HETATM 540 N2 NAG A 101 11.849 3.385 -1.293 1.00 0.00 N HETATM 541 O3 NAG A 101 10.695 2.797 -3.916 1.00 0.00 O HETATM 542 O4 NAG A 101 10.864 0.284 -4.889 1.00 0.00 O HETATM 543 O5 NAG A 101 13.373 0.057 -2.154 1.00 0.00 O HETATM 544 O6 NAG A 101 14.484 -0.907 -4.427 1.00 0.00 O HETATM 545 O7 NAG A 101 11.841 4.882 -2.944 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.722 -0.200 -3.791 1.00 0.00 H new HETATM 0 HO4 NAG A 101 10.264 -0.326 -4.410 1.00 0.00 H new HETATM 0 HO3 NAG A 101 11.309 3.560 -3.936 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.619 3.197 -0.317 1.00 0.00 H new HETATM 0 H83 NAG A 101 10.330 5.417 -0.277 1.00 0.00 H new HETATM 0 H82 NAG A 101 12.046 5.754 0.055 1.00 0.00 H new HETATM 0 H81 NAG A 101 11.192 6.657 -1.219 1.00 0.00 H new HETATM 0 H62 NAG A 101 13.366 -2.398 -3.497 1.00 0.00 H new HETATM 0 H61 NAG A 101 12.644 -1.733 -4.949 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.601 -0.972 -2.797 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.728 1.177 -4.550 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.448 1.330 -2.469 1.00 0.00 H new HETATM 0 H2 NAG A 101 13.179 2.695 -2.664 1.00 0.00 H new